# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 2498031'
loop_
_audit_author_name
_audit_author_address
'Shengchen Wei'
; Fuzhou University
China
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_audit_creation_date             2025-06-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14'
_chemical_formula_sum            'C24 H14'
_chemical_formula_weight         302.35
_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      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                   11.3890(3)
_cell_length_b                   12.4618(2)
_cell_length_c                   11.2831(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.093(3)
_cell_angle_gamma                90
_cell_volume                     1483.80(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7828
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      55.0230
_cell_measurement_theta_min      5.1090
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9895
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.991
_diffrn_reflns_theta_min         3.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00  84.00   0.50    0.05    --   65.33-109.00 117.00   52
  2  ω    -14.00  13.00   0.50    0.05    --  -67.83  19.00   0.00   54
  3  ω     88.00 125.00   0.50    0.05    --   65.33 109.00-147.00   74
  4  ω    -62.00  -9.00   0.50    0.05    --  -67.83  57.00-150.00  106
  5  ω    -25.00  13.00   0.50    0.05    --  -67.83  19.00  60.00   76
  6  ω    -15.00  26.00   0.50    0.05    --   65.33 -19.00-180.00   82
  7  ω   -107.00 -10.00   0.50    0.05    --  -67.83 109.00-147.00  194
  8  ω    -25.00  13.00   0.50    0.05    --  -67.83  19.00 120.00   76
  9  ω      9.00  37.00   0.50    0.05    --   -1.25 -99.00  30.00   56
 10  ω     -4.00  22.00   0.50    0.05    --   -1.25 -99.00-150.00   52
 11  ω      1.00  29.00   0.50    0.05    --   -1.25 -99.00 -60.00   56
 12  ω   -138.00-113.00   0.50    0.05    --  -67.83-109.00 117.00   50
 13  ω     -5.00  36.00   0.50    0.05    --   -1.25 -99.00   0.00   82
 14  ω   -111.00 -40.00   0.50    0.05    --  -67.83 125.00  30.00  142
 15  ω    -11.00  30.00   0.50    0.05    --   65.33 -38.00 120.00   82
 16  ω     34.00  60.00   0.50    0.05    --   -1.25  57.00-120.00   52
 17  ω    -43.00   5.00   0.50    0.05    --  -67.83  38.00-150.00   96
 18  ω    -24.00  10.00   0.50    0.05    --  -67.83  19.00-180.00   68
 19  ω    -20.00   5.00   0.50    0.05    --  -67.83  19.00-150.00   50
 20  ω    -12.00  14.00   0.50    0.05    --   65.33 -19.00   0.00   52
;
_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      -0.0423709000
_diffrn_orient_matrix_UB_12      0.1012919000
_diffrn_orient_matrix_UB_13      -0.0160874000
_diffrn_orient_matrix_UB_21      -0.0851526000
_diffrn_orient_matrix_UB_22      -0.0255011000
_diffrn_orient_matrix_UB_23      0.0510707000
_diffrn_orient_matrix_UB_31      0.0840522000
_diffrn_orient_matrix_UB_32      0.0251229000
_diffrn_orient_matrix_UB_33      0.1163832000
_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                2575
_reflns_number_total             2786
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.13
_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 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0087(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.043
_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)+(0.0372P)²+0.6214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0853
_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:
 C15(H15), C6(H6), C12(H12), C9(H9), C18(H18), C19(H19), C23(H23), C8(H8),
 C14(H14), C24(H24), C7(H7), C21(H21), C13(H13), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C10 C 0.79907(10) 0.56775(9) 0.33785(10) 0.0154(2) Uani 1 1 d . . . . .
C3 C 0.54699(10) 0.61806(9) 0.37980(10) 0.0149(2) Uani 1 1 d . . . . .
C4 C 0.55625(10) 0.57433(9) 0.26562(10) 0.0158(2) Uani 1 1 d . . . . .
C11 C 0.82663(10) 0.67160(9) 0.40717(10) 0.0153(2) Uani 1 1 d . . . . .
C2 C 0.42665(11) 0.61430(9) 0.38545(11) 0.0164(3) Uani 1 1 d . . . . .
C17 C 0.64494(10) 0.66410(9) 0.48979(10) 0.0153(2) Uani 1 1 d . . . . .
C15 C 0.80322(11) 0.80962(9) 0.54677(10) 0.0182(3) Uani 1 1 d . . . . .
H15 H 0.758793 0.838760 0.595681 0.022 Uiso 1 1 calc R U . . .
C5 C 0.67657(10) 0.52852(9) 0.26561(10) 0.0157(2) Uani 1 1 d . . . . .
C16 C 0.76097(10) 0.71204(9) 0.48148(10) 0.0155(2) Uani 1 1 d . . . . .
C6 C 0.66777(11) 0.43227(9) 0.19722(11) 0.0189(3) Uani 1 1 d . . . . .
H6 H 0.586090 0.405378 0.146944 0.023 Uiso 1 1 calc R U . . .
C12 C 0.92970(11) 0.73071(10) 0.40121(11) 0.0186(3) Uani 1 1 d . . . . .
H12 H 0.972666 0.704699 0.349332 0.022 Uiso 1 1 calc R U . . .
C9 C 0.90475(11) 0.50700(9) 0.34190(10) 0.0180(3) Uani 1 1 d . . . . .
H9 H 0.987186 0.532364 0.392180 0.022 Uiso 1 1 calc R U . . .
C18 C 0.61770(11) 0.68266(9) 0.59857(11) 0.0180(3) Uani 1 1 d . . . . .
H18 H 0.684659 0.706525 0.673718 0.022 Uiso 1 1 calc R U . . .
C19 C 0.49706(11) 0.66827(9) 0.60421(11) 0.0182(3) Uani 1 1 d . . . . .
H19 H 0.484226 0.679470 0.681749 0.022 Uiso 1 1 calc R U . . .
C1 C 0.31397(11) 0.58415(9) 0.28313(11) 0.0190(3) Uani 1 1 d . . . . .
C20 C 0.39873(11) 0.63767(9) 0.49485(11) 0.0173(3) Uani 1 1 d . . . . .
C23 C 0.44357(11) 0.55277(9) 0.16256(11) 0.0192(3) Uani 1 1 d . . . . .
H23 H 0.449089 0.532375 0.083695 0.023 Uiso 1 1 calc R U . . .
C8 C 0.89308(12) 0.41182(10) 0.27543(11) 0.0214(3) Uani 1 1 d . . . . .
H8 H 0.966150 0.371990 0.281190 0.026 Uiso 1 1 calc R U . . .
C14 C 0.90690(11) 0.86444(9) 0.54223(11) 0.0201(3) Uani 1 1 d . . . . .
H14 H 0.934481 0.928811 0.589704 0.024 Uiso 1 1 calc R U . . .
C24 C 0.32235(11) 0.55932(10) 0.16796(11) 0.0209(3) Uani 1 1 d . . . . .
H24 H 0.248311 0.546905 0.093964 0.025 Uiso 1 1 calc R U . . .
C7 C 0.77299(12) 0.37541(10) 0.20024(11) 0.0223(3) Uani 1 1 d . . . . .
H7 H 0.763145 0.311757 0.151103 0.027 Uiso 1 1 calc R U . . .
C21 C 0.26220(11) 0.61903(9) 0.45790(12) 0.0198(3) Uani 1 1 d . . . . .
H21 H 0.216212 0.626999 0.512287 0.024 Uiso 1 1 calc R U . . .
C13 C 0.97042(11) 0.82506(10) 0.46809(11) 0.0208(3) Uani 1 1 d . . . . .
H13 H 1.041147 0.862564 0.463359 0.025 Uiso 1 1 calc R U . . .
C22 C 0.21249(11) 0.58853(10) 0.33320(12) 0.0216(3) Uani 1 1 d . . . . .
H22 H 0.125799 0.572578 0.285971 0.026 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
C10 C11 1.4834(15) . ?
C10 C5 1.4122(15) . ?
C10 C9 1.4080(16) . ?
C3 C4 1.4388(16) . ?
C3 C2 1.3965(15) . ?
C3 C17 1.4396(15) . ?
C4 C5 1.4845(15) . ?
C4 C23 1.3960(16) . ?
C11 C16 1.4099(16) . ?
C11 C12 1.4087(16) . ?
C2 C1 1.4165(16) . ?
C2 C20 1.4159(16) . ?
C17 C16 1.4850(15) . ?
C17 C18 1.3938(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.4093(16) . ?
C15 C14 1.3818(16) . ?
C5 C6 1.4092(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3815(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3799(17) . ?
C9 H9 0.9500 . ?
C9 C8 1.3828(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.4106(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3721(17) . ?
C1 C24 1.3736(17) . ?
C1 C22 1.4659(16) . ?
C20 C21 1.4690(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.4070(16) . ?
C8 H8 0.9500 . ?
C8 C7 1.3868(18) . ?
C14 H14 0.9500 . ?
C14 C13 1.3853(17) . ?
C24 H24 0.9500 . ?
C7 H7 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.3585(18) . ?
C13 H13 0.9500 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C10 C11 124.99(10) . . ?
C9 C10 C11 116.31(10) . . ?
C9 C10 C5 118.65(10) . . ?
C4 C3 C17 128.96(10) . . ?
C2 C3 C4 115.58(10) . . ?
C2 C3 C17 115.45(10) . . ?
C3 C4 C5 121.62(10) . . ?
C23 C4 C3 117.69(10) . . ?
C23 C4 C5 119.04(10) . . ?
C16 C11 C10 124.83(10) . . ?
C12 C11 C10 116.48(10) . . ?
C12 C11 C16 118.64(10) . . ?
C3 C2 C1 125.14(11) . . ?
C3 C2 C20 125.37(10) . . ?
C20 C2 C1 109.47(10) . . ?
C3 C17 C16 121.69(10) . . ?
C18 C17 C3 117.92(10) . . ?
C18 C17 C16 119.14(10) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.40(11) . . ?
C10 C5 C4 125.34(10) . . ?
C6 C5 C10 117.52(10) . . ?
C6 C5 C4 116.86(10) . . ?
C11 C16 C17 125.26(10) . . ?
C15 C16 C11 117.78(10) . . ?
C15 C16 C17 116.82(10) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.72(11) . . ?
C7 C6 H6 118.6 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.28(11) . . ?
C13 C12 H12 118.9 . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.48(11) . . ?
C8 C9 H9 118.8 . . ?
C17 C18 H18 117.9 . . ?
C17 C18 C19 124.18(11) . . ?
C19 C18 H18 117.9 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.30(10) . . ?
C20 C19 H19 120.8 . . ?
C2 C1 C22 106.26(10) . . ?
C24 C1 C2 117.82(11) . . ?
C24 C1 C22 135.92(11) . . ?
C2 C20 C21 106.31(10) . . ?
C19 C20 C2 117.79(10) . . ?
C19 C20 C21 135.88(11) . . ?
C4 C23 H23 117.9 . . ?
C4 C23 C24 124.22(11) . . ?
C24 C23 H23 117.9 . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C7 118.94(11) . . ?
C7 C8 H8 120.5 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.66(11) . . ?
C13 C14 H14 120.2 . . ?
C1 C24 C23 118.20(11) . . ?
C1 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C6 C7 C8 119.61(11) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C20 C21 H21 125.6 . . ?
C22 C21 C20 108.81(10) . . ?
C22 C21 H21 125.6 . . ?
C12 C13 C14 119.19(11) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C1 C22 H22 125.4 . . ?
C21 C22 C1 109.13(10) . . ?
C21 C22 H22 125.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C11 C16 C17 -7.69(17) . . . . ?
C10 C11 C16 C15 176.75(10) . . . . ?
C10 C11 C12 C13 -175.73(10) . . . . ?
C10 C5 C6 C7 1.06(16) . . . . ?
C10 C9 C8 C7 1.05(17) . . . . ?
C3 C4 C5 C10 -36.01(16) . . . . ?
C3 C4 C5 C6 137.69(11) . . . . ?
C3 C4 C23 C24 -7.64(17) . . . . ?
C3 C2 C1 C24 -1.86(17) . . . . ?
C3 C2 C1 C22 178.23(10) . . . . ?
C3 C2 C20 C19 1.10(17) . . . . ?
C3 C2 C20 C21 -177.74(10) . . . . ?
C3 C17 C16 C11 -38.19(16) . . . . ?
C3 C17 C16 C15 137.40(11) . . . . ?
C3 C17 C18 C19 -5.93(17) . . . . ?
C4 C3 C2 C1 -8.35(16) . . . . ?
C4 C3 C2 C20 170.17(10) . . . . ?
C4 C3 C17 C16 24.67(17) . . . . ?
C4 C3 C17 C18 -168.18(11) . . . . ?
C4 C5 C6 C7 -173.14(10) . . . . ?
C4 C23 C24 C1 -2.82(18) . . . . ?
C11 C10 C5 C4 -11.44(17) . . . . ?
C11 C10 C5 C6 174.90(10) . . . . ?
C11 C10 C9 C8 -176.11(10) . . . . ?
C11 C12 C13 C14 -1.08(18) . . . . ?
C2 C3 C4 C5 -152.69(10) . . . . ?
C2 C3 C4 C23 12.52(15) . . . . ?
C2 C3 C17 C16 -156.11(10) . . . . ?
C2 C3 C17 C18 11.03(15) . . . . ?
C2 C1 C24 C23 7.47(17) . . . . ?
C2 C1 C22 C21 -0.23(13) . . . . ?
C2 C20 C21 C22 -1.13(13) . . . . ?
C17 C3 C4 C5 26.53(17) . . . . ?
C17 C3 C4 C23 -168.27(11) . . . . ?
C17 C3 C2 C1 172.32(10) . . . . ?
C17 C3 C2 C20 -9.15(16) . . . . ?
C17 C18 C19 C20 -2.39(17) . . . . ?
C15 C14 C13 C12 -0.82(17) . . . . ?
C5 C10 C11 C16 43.19(16) . . . . ?
C5 C10 C11 C12 -139.53(11) . . . . ?
C5 C10 C9 C8 1.57(16) . . . . ?
C5 C4 C23 C24 157.96(11) . . . . ?
C5 C6 C7 C8 1.56(18) . . . . ?
C16 C11 C12 C13 1.73(17) . . . . ?
C16 C17 C18 C19 161.55(11) . . . . ?
C16 C15 C14 C13 2.09(17) . . . . ?
C12 C11 C16 C17 175.08(10) . . . . ?
C12 C11 C16 C15 -0.47(15) . . . . ?
C9 C10 C11 C16 -139.30(11) . . . . ?
C9 C10 C11 C12 37.98(14) . . . . ?
C9 C10 C5 C4 171.11(10) . . . . ?
C9 C10 C5 C6 -2.55(15) . . . . ?
C9 C8 C7 C6 -2.59(17) . . . . ?
C18 C17 C16 C11 154.82(11) . . . . ?
C18 C17 C16 C15 -29.59(15) . . . . ?
C18 C19 C20 C2 4.83(16) . . . . ?
C18 C19 C20 C21 -176.77(12) . . . . ?
C19 C20 C21 C22 -179.66(13) . . . . ?
C1 C2 C20 C19 179.82(10) . . . . ?
C1 C2 C20 C21 0.98(12) . . . . ?
C20 C2 C1 C24 179.42(10) . . . . ?
C20 C2 C1 C22 -0.49(13) . . . . ?
C20 C21 C22 C1 0.84(13) . . . . ?
C23 C4 C5 C10 158.98(11) . . . . ?
C23 C4 C5 C6 -27.33(15) . . . . ?
C14 C15 C16 C11 -1.41(16) . . . . ?
C14 C15 C16 C17 -177.34(10) . . . . ?
C24 C1 C22 C21 179.88(13) . . . . ?
C22 C1 C24 C23 -172.65(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 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.681
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2498032'
loop_
_audit_author_name
_audit_author_address
'Shengchen Wei'
; Fuzhou University
China
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_audit_creation_date             2024-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.75(C25 H12 O), 0.25(C25 H11 O)'
_chemical_formula_sum            'C25 H12 O'
_chemical_formula_weight         328.35
_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                   21.1650(13)
_cell_length_b                   7.1531(4)
_cell_length_c                   21.5804(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.878(7)
_cell_angle_gamma                90
_cell_volume                     3072.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3280
_cell_measurement_theta_min      2.8860
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98673
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27432
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.522
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00   0.00   0.50   10.00    --   -9.60  19.00 -35.00  196
  2  ω    -79.00 -44.00   0.50   10.00    --   -9.60  14.00  60.00   70
  3  ω    -40.00   8.00   0.50   10.00    --   -9.60  14.00  60.00   96
  4  ω    -87.00  80.00   0.50   10.00    --   -9.60  43.00-150.00  334
;
_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      0.0145270000
_diffrn_orient_matrix_UB_12      0.0185791000
_diffrn_orient_matrix_UB_13      0.0342255000
_diffrn_orient_matrix_UB_21      0.0303241000
_diffrn_orient_matrix_UB_22      0.0273437000
_diffrn_orient_matrix_UB_23      -0.0045528000
_diffrn_orient_matrix_UB_31      -0.0117858000
_diffrn_orient_matrix_UB_32      0.0934895000
_diffrn_orient_matrix_UB_33      -0.0054428000
_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         0.684
_reflns_Friedel_fraction_full    0.902
_reflns_Friedel_fraction_max     0.664
_reflns_number_gt                8803
_reflns_number_total             12950
_reflns_odcompleteness_completeness 99.72
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 3014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(9)
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         12950
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      0.993
_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)+(0.0623P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00L(H00L), C00N(H00N), C00Q(H00Q), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C016(H016), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01K(H01K), C01L(H01L), C01P(H01P), C01S(H01S), C01V(H01V), C01Z(H01Z),
 C021(H021), C024(H024), C025(H025), C026(H026), C027(H027), C029(H029),
 C02A(H02A), C02B(H02B), C02E(H02E), C02G(H02G), C02H(H02H), C02J(H02J),
 C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02P(H02P), C02Q(H02Q),
 C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W)
;
_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 0.22161(11) 0.5122(4) 0.34968(12) 0.0707(7) Uani 1 1 d . . . . .
O002 O 0.34981(13) 0.7589(5) 0.73007(12) 0.0780(9) Uani 1 1 d . . . . .
O003 O 0.27814(11) 0.2386(5) 1.15715(13) 0.0819(9) Uani 1 1 d . . . . .
O004 O 0.14706(13) 0.2335(5) 0.76584(12) 0.0797(9) Uani 1 1 d . . . . .
C005 C 0.30487(14) 0.5647(5) 0.45726(16) 0.0436(8) Uani 1 1 d . . . . .
C006 C 0.11334(15) 0.3007(5) 0.42620(16) 0.0450(8) Uani 1 1 d . . . . .
H006 H 0.159556 0.319445 0.442911 0.054 Uiso 1 1 calc R U . . .
C007 C 0.01405(16) 0.2932(5) 0.33341(15) 0.0432(7) Uani 1 1 d . . . . .
C008 C 0.41068(14) 0.5516(4) 0.54856(15) 0.0375(7) Uani 1 1 d . . . . .
C009 C 0.08112(14) 0.2495(4) 0.47074(14) 0.0377(7) Uani 1 1 d . . . . .
C00A C -0.02054(14) 0.2506(4) 0.37729(14) 0.0387(7) Uani 1 1 d . . . . .
C00B C 0.19755(14) 0.2762(5) 1.04677(17) 0.0483(8) Uani 1 1 d . . . . .
C00C C 0.09415(14) 0.2522(4) 0.95297(14) 0.0385(7) Uani 1 1 d . . . . .
C00D C 0.27992(15) 0.5198(5) 0.38597(17) 0.0473(8) Uani 1 1 d . . . . .
C00E C 0.34112(14) 0.4816(4) 0.36887(15) 0.0396(7) Uani 1 1 d . . . . .
C00F C 0.39785(13) 0.5038(4) 0.42553(14) 0.0337(6) Uani 1 1 d . . . . .
C00G C 0.51393(15) 0.7243(4) 1.11846(14) 0.0394(7) Uani 1 1 d . . . . .
C00H C 0.03979(14) 0.2437(4) 0.59966(14) 0.0373(7) Uani 1 1 d . . . . .
C00I C 0.38963(14) 0.7787(4) 0.90218(15) 0.0387(7) Uani 1 1 d . . . . .
C00J C 0.37525(14) 0.5447(4) 0.48155(15) 0.0352(7) Uani 1 1 d . . . . .
C00K C 0.36997(14) 0.7879(4) 0.95766(14) 0.0383(7) Uani 1 1 d . . . . .
C00L C -0.07579(16) 0.3025(5) 0.57663(17) 0.0449(8) Uani 1 1 d . . . . .
H00L H -0.118833 0.318649 0.546395 0.054 Uiso 1 1 calc R U . . .
C00M C -0.02366(14) 0.2528(4) 0.55224(15) 0.0379(7) Uani 1 1 d . . . . .
C00N C 0.08096(18) 0.3255(4) 0.35847(17) 0.0487(9) Uani 1 1 d . . . . .
H00N H 0.104735 0.363043 0.331448 0.058 Uiso 1 1 calc R U . . .
C00O C 0.47865(17) 0.6799(5) 1.16166(16) 0.0455(8) Uani 1 1 d . . . . .
C00P C 0.48547(14) 0.7387(4) 1.04982(14) 0.0362(7) Uani 1 1 d . . . . .
C00Q C -0.06648(19) 0.3281(5) 0.64189(18) 0.0537(10) Uani 1 1 d . . . . .
H00Q H -0.102752 0.359832 0.654839 0.064 Uiso 1 1 calc R U . . .
C00R C 0.12758(14) 0.2499(4) 1.02088(14) 0.0375(7) Uani 1 1 d . . . . .
C00S C 0.46243(13) 0.4918(4) 0.42229(13) 0.0327(6) Uani 1 1 d . . . . .
C00T C -0.11314(17) 0.1583(4) 0.83829(17) 0.0485(9) Uani 1 1 d . . . . .
C00U C 0.12509(14) 0.1986(5) 0.53778(15) 0.0406(7) Uani 1 1 d . . . . .
C00V C 0.41082(18) 0.6501(4) 1.13532(17) 0.0503(9) Uani 1 1 d . . . . .
H00V H 0.386395 0.610554 1.161485 0.060 Uiso 1 1 calc R U . . .
C00W C 0.40905(17) 0.4094(5) 0.30577(15) 0.0473(8) Uani 1 1 d . . . . .
H00W H 0.413878 0.373163 0.266242 0.057 Uiso 1 1 calc R U . . .
C00X C 0.37255(17) 0.6073(5) 0.58850(17) 0.0513(9) Uani 1 1 d . . . . .
H00X H 0.394880 0.625259 0.633324 0.062 Uiso 1 1 calc R U . . .
C00Y C 0.58222(16) 0.7508(4) 1.15604(15) 0.0445(8) Uani 1 1 d . . . . .
C00Z C 0.34573(16) 0.4340(5) 0.30882(15) 0.0472(8) Uani 1 1 d . . . . .
H00Z H 0.307549 0.418988 0.271748 0.057 Uiso 1 1 calc R U . . .
C010 C 0.26877(17) 0.6094(5) 0.49719(19) 0.0558(10) Uani 1 1 d . . . . .
H010 H 0.222276 0.621815 0.480333 0.067 Uiso 1 1 calc R U . . .
C011 C 0.46544(15) 0.4378(4) 0.36039(15) 0.0428(8) Uani 1 1 d . . . . .
H011 H 0.507411 0.420630 0.356320 0.051 Uiso 1 1 calc R U . . .
C012 C 0.50387(17) 0.4515(4) 0.64583(15) 0.0488(8) Uani 1 1 d . . . . .
H012 H 0.471187 0.434548 0.665208 0.059 Uiso 1 1 calc R U . . .
C013 C 0.30419(18) 0.6357(5) 0.5639(2) 0.0602(11) Uani 1 1 d . . . . .
H013 H 0.281567 0.672684 0.592011 0.072 Uiso 1 1 calc R U . . .
C014 C -0.09460(14) 0.1994(4) 0.90635(14) 0.0397(7) Uani 1 1 d . . . . .
C015 C 0.45522(15) 0.7381(4) 0.89617(14) 0.0379(7) Uani 1 1 d . . . . .
C016 C -0.00336(18) 0.3071(5) 0.68875(17) 0.0529(9) Uani 1 1 d . . . . .
H016 H 0.003461 0.320646 0.733416 0.063 Uiso 1 1 calc R U . . .
C017 C 0.61908(17) 0.4555(4) 0.65850(17) 0.0509(9) Uani 1 1 d . . . . .
C018 C 0.00866(14) 0.2396(4) 0.44630(14) 0.0348(7) Uani 1 1 d . . . . .
C01A C 0.10552(14) 0.2045(5) 0.59360(14) 0.0393(7) Uani 1 1 d . . . . .
C01B C -0.09589(18) 0.2428(5) 0.27157(16) 0.0564(9) Uani 1 1 d . . . . .
H01B H -0.135383 0.226956 0.235978 0.068 Uiso 1 1 calc R U . . .
C01C C -0.02896(14) 0.2086(4) 0.95096(13) 0.0344(6) Uani 1 1 d . . . . .
C01D C 0.23489(17) 0.3213(5) 1.0082(2) 0.0585(10) Uani 1 1 d . . . . .
H01D H 0.281172 0.337235 1.026250 0.070 Uiso 1 1 calc R U . . .
C01E C 0.15139(19) 0.1577(5) 1.19398(17) 0.0554(10) Uani 1 1 d . . . . .
H01E H 0.188370 0.153381 1.232619 0.067 Uiso 1 1 calc R U . . .
C01F C -0.13173(16) 0.1782(5) 0.37438(17) 0.0477(8) Uani 1 1 d . . . . .
H01F H -0.176568 0.148872 0.352194 0.057 Uiso 1 1 calc R U . . .
C01G C 0.30371(16) 0.8546(5) 0.94532(18) 0.0534(10) Uani 1 1 d . . . . .
H01G H 0.289901 0.877887 0.981155 0.064 Uiso 1 1 calc R U . . .
C01H C 0.15858(15) 0.1988(5) 1.13417(16) 0.0465(8) Uani 1 1 d . . . . .
C01I C 0.22069(16) 0.2393(5) 1.11870(18) 0.0553(9) Uani 1 1 d . . . . .
C01J C -0.15385(15) 0.2294(5) 0.92181(16) 0.0486(8) Uani 1 1 d . . . . .
C01K C 0.52825(19) 0.6787(5) 1.22832(17) 0.0568(10) Uani 1 1 d . . . . .
H01K H 0.519410 0.651947 1.266750 0.068 Uiso 1 1 calc R U . . .
C01L C 0.57126(16) 0.6771(4) 0.92077(17) 0.0444(8) Uani 1 1 d . . . . .
H01L H 0.614010 0.657432 0.951149 0.053 Uiso 1 1 calc R U . . .
C01M C -0.08909(15) 0.2212(5) 0.34074(15) 0.0444(8) Uani 1 1 d . . . . .
C01N C 0.41202(14) 0.7317(4) 1.02449(14) 0.0385(7) Uani 1 1 d . . . . .
C01O C 0.60055(15) 0.7949(5) 1.05379(15) 0.0434(7) Uani 1 1 d . . . . .
C01P C 0.57092(19) 0.4243(5) 0.68551(17) 0.0553(9) Uani 1 1 d . . . . .
H01P H 0.582045 0.386014 0.729105 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.10306(14) 0.2106(4) 1.07562(14) 0.0378(7) Uani 1 1 d . . . . .
C01R C 0.48228(14) 0.5019(4) 0.57943(14) 0.0381(7) Uani 1 1 d . . . . .
C01S C -0.06373(18) 0.1227(4) 0.81316(17) 0.0515(9) Uani 1 1 d . . . . .
H01S H -0.073877 0.083689 0.769746 0.062 Uiso 1 1 calc R U . . .
C01T C 0.37589(17) 0.7612(5) 0.78971(17) 0.0544(9) Uani 1 1 d . . . . .
C01U C -0.03907(14) 0.2196(4) 0.48103(14) 0.0373(7) Uani 1 1 d . . . . .
C01V C 0.0878(2) 0.1234(5) 1.19432(17) 0.0548(10) Uani 1 1 d . . . . .
H01V H 0.081690 0.088927 1.233428 0.066 Uiso 1 1 calc R U . . .
C01W C 0.04894(16) 0.2655(5) 0.66701(15) 0.0466(8) Uani 1 1 d . . . . .
C01X C 0.65659(15) 0.5244(4) 0.57303(18) 0.0495(8) Uani 1 1 d . . . . .
C01Y C 0.34241(16) 0.8038(5) 0.83857(16) 0.0482(8) Uani 1 1 d . . . . .
C01Z C 0.37963(17) 0.6810(5) 1.06819(16) 0.0470(8) Uani 1 1 d . . . . .
H01Z H 0.333234 0.666414 1.051118 0.056 Uiso 1 1 calc R U . . .
C020 C 0.44728(16) 0.7213(5) 0.82922(15) 0.0454(8) Uani 1 1 d . . . . .
C021 C 0.49945(19) 0.6816(5) 0.80766(18) 0.0530(9) Uani 1 1 d . . . . .
H021 H 0.493025 0.672021 0.762952 0.064 Uiso 1 1 calc R U . . .
C022 C 0.52523(13) 0.5281(4) 0.47823(14) 0.0346(7) Uani 1 1 d . . . . .
C023 C 0.02286(14) 0.1989(4) 0.92063(14) 0.0376(7) Uani 1 1 d . . . . .
C024 C -0.14713(15) 0.2688(5) 0.98517(18) 0.0507(8) Uani 1 1 d . . . . .
H024 H -0.184356 0.298026 0.996928 0.061 Uiso 1 1 calc R U . . .
C025 C 0.00324(17) 0.1463(4) 0.85455(16) 0.0473(9) Uani 1 1 d . . . . .
H025 H 0.036834 0.125386 0.836618 0.057 Uiso 1 1 calc R U . . .
C026 C 0.71452(17) 0.4982(5) 0.6332(2) 0.0677(12) Uani 1 1 d . . . . .
H026 H 0.759358 0.508575 0.636486 0.081 Uiso 1 1 calc R U . . .
C027 C 0.58267(15) 0.5658(4) 0.46339(17) 0.0447(8) Uani 1 1 d . . . . .
H027 H 0.577404 0.591244 0.419657 0.054 Uiso 1 1 calc R U . . .
C028 C 0.12025(18) 0.2294(5) 0.70586(17) 0.0547(9) Uani 1 1 d . . . . .
C029 C 0.13379(17) 0.3077(5) 0.91487(18) 0.0546(9) Uani 1 1 d . . . . .
H029 H 0.112948 0.321339 0.869615 0.066 Uiso 1 1 calc R U . . .
C02A C 0.58858(18) 0.7226(5) 1.22479(16) 0.0553(9) Uani 1 1 d . . . . .
H02A H 0.628204 0.733350 1.260563 0.066 Uiso 1 1 calc R U . . .
C02B C -0.21012(17) 0.2071(5) 0.8602(2) 0.0643(10) Uani 1 1 d . . . . .
H02B H -0.255216 0.221951 0.855297 0.077 Uiso 1 1 calc R U . . .
C02C C 0.59896(15) 0.4969(4) 0.59011(16) 0.0419(7) Uani 1 1 d . . . . .
C02D C 0.53228(14) 0.5094(4) 0.54733(14) 0.0353(7) Uani 1 1 d . . . . .
C02E C -0.03594(18) 0.2894(5) 0.26754(16) 0.0556(9) Uani 1 1 d . . . . .
H02E H -0.027664 0.315190 0.228754 0.067 Uiso 1 1 calc R U . . .
C02F C 0.03786(14) 0.1934(4) 1.07647(13) 0.0356(7) Uani 1 1 d . . . . .
C02G C 0.23739(18) 0.1132(6) 0.6118(2) 0.0657(11) Uani 1 1 d . . . . .
H02G H 0.280687 0.073615 0.616767 0.079 Uiso 1 1 calc R U . . .
C02H C 0.19223(16) 0.1425(5) 0.55000(18) 0.0554(10) Uani 1 1 d . . . . .
H02H H 0.206464 0.124489 0.514132 0.067 Uiso 1 1 calc R U . . .
C02I C 0.51908(14) 0.7265(4) 0.94447(14) 0.0363(7) Uani 1 1 d . . . . .
C02J C 0.25878(17) 0.8867(6) 0.8830(2) 0.0636(10) Uani 1 1 d . . . . .
H02J H 0.215775 0.929822 0.877574 0.076 Uiso 1 1 calc R U . . .
C02K C -0.10544(15) 0.1802(5) 0.44304(16) 0.0425(8) Uani 1 1 d . . . . .
H02K H -0.134833 0.152689 0.465476 0.051 Uiso 1 1 calc R U . . .
C02L C 0.03307(17) 0.1393(4) 1.13769(16) 0.0443(8) Uani 1 1 d . . . . .
H02L H -0.009223 0.113241 1.139751 0.053 Uiso 1 1 calc R U . . .
C02M C 0.62558(16) 0.7945(5) 1.12299(16) 0.0478(8) Uani 1 1 d . . . . .
H02M H 0.670326 0.823139 1.145906 0.057 Uiso 1 1 calc R U . . .
C02N C 0.69199(19) 0.4564(5) 0.6829(2) 0.0689(11) Uani 1 1 d . . . . .
H02N H 0.718974 0.431963 0.726177 0.083 Uiso 1 1 calc R U . . .
C02O C -0.02372(13) 0.2271(4) 1.01937(13) 0.0345(7) Uani 1 1 d . . . . .
C02P C -0.18648(19) 0.1619(5) 0.8118(2) 0.0624(11) Uani 1 1 d . . . . .
H02P H -0.212608 0.136870 0.768290 0.075 Uiso 1 1 calc R U . . .
C02Q C -0.08277(14) 0.2641(4) 1.03227(16) 0.0444(8) Uani 1 1 d . . . . .
H02Q H -0.078937 0.287566 1.075789 0.053 Uiso 1 1 calc R U . . .
C02R C 0.15324(16) 0.1863(5) 0.65698(16) 0.0492(8) Uani 1 1 d . . . . .
C02S C 0.56184(19) 0.6564(5) 0.85454(18) 0.0516(9) Uani 1 1 d . . . . .
H02S H 0.598110 0.625040 0.841530 0.062 Uiso 1 1 calc R U . . .
C02T C 0.20157(18) 0.3424(5) 0.9416(2) 0.0637(11) Uani 1 1 d . . . . .
H02T H 0.225142 0.380396 0.914427 0.076 Uiso 1 1 calc R U . . .
C02U C 0.64813(15) 0.5686(5) 0.50918(19) 0.0523(9) Uani 1 1 d . . . . .
H02U H 0.684619 0.599575 0.496458 0.063 Uiso 1 1 calc R U . . .
C02V C 0.21939(18) 0.1419(5) 0.66757(19) 0.0606(11) Uani 1 1 d . . . . .
H02V H 0.250579 0.131522 0.709875 0.073 Uiso 1 1 calc R U . . .
C02W C 0.27758(17) 0.8548(5) 0.82821(19) 0.0594(10) Uani 1 1 d . . . . .
H02W H 0.246879 0.867800 0.785771 0.071 Uiso 1 1 calc R U . . .
C1 C 0.53379(13) 0.7589(4) 1.01590(14) 0.0376(7) 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
O001 C00D 1.217(4) . ?
O002 C01T 1.216(4) . ?
O003 C01I 1.217(4) . ?
O004 C028 1.224(4) . ?
C005 C00D 1.482(4) . ?
C005 C00J 1.408(4) . ?
C005 C010 1.370(4) . ?
C006 H006 0.9300 . ?
C006 C009 1.403(4) . ?
C006 C00N 1.399(4) . ?
C007 C00A 1.413(4) . ?
C007 C00N 1.353(4) . ?
C007 C02E 1.455(4) . ?
C008 C00J 1.385(4) . ?
C008 C00X 1.423(4) . ?
C008 C01R 1.476(4) . ?
C009 C00U 1.475(4) . ?
C009 C018 1.444(4) . ?
C00A C018 1.407(4) . ?
C00A C01M 1.412(4) . ?
C00B C00R 1.406(4) . ?
C00B C01D 1.368(5) . ?
C00B C01I 1.484(5) . ?
C00C C00R 1.394(4) . ?
C00C C023 1.481(4) . ?
C00C C029 1.416(4) . ?
C00D C00E 1.488(4) . ?
C00E C00F 1.401(4) . ?
C00E C00Z 1.375(4) . ?
C00F C00J 1.473(4) . ?
C00F C00S 1.395(4) . ?
C00G C00O 1.415(4) . ?
C00G C00P 1.400(4) . ?
C00G C00Y 1.409(4) . ?
C00H C00M 1.386(4) . ?
C00H C01A 1.468(4) . ?
C00H C01W 1.408(4) . ?
C00I C00K 1.396(4) . ?
C00I C015 1.466(4) . ?
C00I C01Y 1.408(4) . ?
C00K C01G 1.418(4) . ?
C00K C01N 1.470(4) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.420(4) . ?
C00L C00Q 1.366(4) . ?
C00M C01U 1.478(4) . ?
C00N H00N 0.9300 . ?
C00O C00V 1.369(5) . ?
C00O C01K 1.464(5) . ?
C00P C01N 1.463(4) . ?
C00P C1 1.453(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C016 1.382(5) . ?
C00R C01Q 1.470(4) . ?
C00S C011 1.413(4) . ?
C00S C022 1.483(4) . ?
C00T C014 1.416(4) . ?
C00T C01S 1.356(5) . ?
C00T C02P 1.461(5) . ?
C00U C01A 1.401(4) . ?
C00U C02H 1.413(4) . ?
C00V H00V 0.9300 . ?
C00V C01Z 1.390(5) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.375(4) . ?
C00W C011 1.378(4) . ?
C00X H00X 0.9300 . ?
C00X C013 1.376(5) . ?
C00Y C02A 1.457(4) . ?
C00Y C02M 1.376(4) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C013 1.391(5) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01P 1.399(4) . ?
C012 C01R 1.395(4) . ?
C013 H013 0.9300 . ?
C014 C01C 1.397(4) . ?
C014 C01J 1.419(4) . ?
C015 C020 1.402(4) . ?
C015 C02I 1.401(4) . ?
C016 H016 0.9300 . ?
C016 C01W 1.374(4) . ?
C017 C01P 1.354(5) . ?
C017 C02C 1.421(5) . ?
C017 C02N 1.451(5) . ?
C018 C01U 1.455(4) . ?
C01A C02R 1.403(4) . ?
C01B H01B 0.9300 . ?
C01B C01M 1.458(4) . ?
C01B C02E 1.343(5) . ?
C01C C023 1.458(4) . ?
C01C C02O 1.448(4) . ?
C01D H01D 0.9300 . ?
C01D C02T 1.377(5) . ?
C01E H01E 0.9300 . ?
C01E C01H 1.382(5) . ?
C01E C01V 1.370(5) . ?
C01F H01F 0.9300 . ?
C01F C01M 1.372(4) . ?
C01F C02K 1.394(4) . ?
C01G H01G 0.9300 . ?
C01G C02J 1.377(5) . ?
C01H C01I 1.490(5) . ?
C01H C01Q 1.405(4) . ?
C01J C024 1.355(4) . ?
C01J C02B 1.461(5) . ?
C01K H01K 0.9300 . ?
C01K C02A 1.342(5) . ?
C01L H01L 0.9300 . ?
C01L C02I 1.411(4) . ?
C01L C02S 1.382(5) . ?
C01N C01Z 1.390(4) . ?
C01O C02M 1.405(4) . ?
C01O C1 1.395(4) . ?
C01P H01P 0.9300 . ?
C01Q C02F 1.392(4) . ?
C01R C02D 1.450(4) . ?
C01S H01S 0.9300 . ?
C01S C025 1.405(5) . ?
C01T C01Y 1.488(5) . ?
C01T C020 1.488(5) . ?
C01U C02K 1.394(4) . ?
C01V H01V 0.9300 . ?
C01V C02L 1.374(5) . ?
C01W C028 1.479(5) . ?
C01X C026 1.463(5) . ?
C01X C02C 1.403(5) . ?
C01X C02U 1.365(5) . ?
C01Y C02W 1.363(5) . ?
C01Z H01Z 0.9300 . ?
C020 C021 1.366(5) . ?
C021 H021 0.9300 . ?
C021 C02S 1.375(5) . ?
C022 C027 1.385(4) . ?
C022 C02D 1.453(4) . ?
C023 C025 1.395(4) . ?
C024 H024 0.9300 . ?
C024 C02Q 1.396(4) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C026 C02N 1.349(5) . ?
C027 H027 0.9300 . ?
C027 C02U 1.402(4) . ?
C028 C02R 1.482(5) . ?
C029 H029 0.9300 . ?
C029 C02T 1.375(5) . ?
C02A H02A 0.9300 . ?
C02B H02B 0.9300 . ?
C02B C02P 1.343(5) . ?
C02C C02D 1.402(4) . ?
C02E H02E 0.9300 . ?
C02F C02L 1.413(4) . ?
C02F C02O 1.478(4) . ?
C02G H02G 0.9300 . ?
C02G C02H 1.368(5) . ?
C02G C02V 1.395(5) . ?
C02H H02H 0.9300 . ?
C02I C1 1.483(4) . ?
C02J H02J 0.9300 . ?
C02J C02W 1.388(5) . ?
C02K H02K 0.9300 . ?
C02L H02L 0.9300 . ?
C02M H02M 0.9300 . ?
C02N H02N 0.9300 . ?
C02O C02Q 1.395(4) . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02R C02V 1.377(5) . ?
C02S H02S 0.9300 . ?
C02T H02T 0.9300 . ?
C02U H02U 0.9300 . ?
C02V H02V 0.9300 . ?
C02W H02W 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
C00J C005 C00D 108.8(3) . . ?
C010 C005 C00D 128.7(3) . . ?
C010 C005 C00J 122.4(3) . . ?
C009 C006 H006 117.6 . . ?
C00N C006 H006 117.6 . . ?
C00N C006 C009 124.7(3) . . ?
C00A C007 C02E 106.3(3) . . ?
C00N C007 C00A 118.6(3) . . ?
C00N C007 C02E 135.1(3) . . ?
C00J C008 C00X 115.2(3) . . ?
C00J C008 C01R 124.8(3) . . ?
C00X C008 C01R 120.0(3) . . ?
C006 C009 C00U 116.4(3) . . ?
C006 C009 C018 117.8(3) . . ?
C018 C009 C00U 125.7(2) . . ?
C018 C00A C007 125.5(3) . . ?
C018 C00A C01M 125.5(3) . . ?
C01M C00A C007 109.0(3) . . ?
C00R C00B C01I 108.7(3) . . ?
C01D C00B C00R 122.6(3) . . ?
C01D C00B C01I 128.7(3) . . ?
C00R C00C C023 124.3(3) . . ?
C00R C00C C029 115.1(3) . . ?
C029 C00C C023 120.5(3) . . ?
O001 C00D C005 127.1(3) . . ?
O001 C00D C00E 127.6(3) . . ?
C005 C00D C00E 105.3(2) . . ?
C00F C00E C00D 108.8(3) . . ?
C00Z C00E C00D 128.8(3) . . ?
C00Z C00E C00F 122.4(3) . . ?
C00E C00F C00J 108.5(2) . . ?
C00S C00F C00E 120.9(3) . . ?
C00S C00F C00J 130.6(3) . . ?
C00P C00G C00O 125.5(3) . . ?
C00P C00G C00Y 126.0(3) . . ?
C00Y C00G C00O 108.6(3) . . ?
C00M C00H C01A 130.8(3) . . ?
C00M C00H C01W 121.0(3) . . ?
C01W C00H C01A 108.1(3) . . ?
C00K C00I C015 130.7(3) . . ?
C00K C00I C01Y 120.7(3) . . ?
C01Y C00I C015 108.6(3) . . ?
C005 C00J C00F 108.2(3) . . ?
C008 C00J C005 120.9(3) . . ?
C008 C00J C00F 130.7(3) . . ?
C00I C00K C01G 114.8(3) . . ?
C00I C00K C01N 124.8(3) . . ?
C01G C00K C01N 120.4(3) . . ?
C00M C00L H00L 118.0 . . ?
C00Q C00L H00L 118.0 . . ?
C00Q C00L C00M 123.9(3) . . ?
C00H C00M C00L 114.7(3) . . ?
C00H C00M C01U 125.2(3) . . ?
C00L C00M C01U 120.1(3) . . ?
C006 C00N H00N 121.0 . . ?
C007 C00N C006 118.1(3) . . ?
C007 C00N H00N 121.0 . . ?
C00G C00O C01K 106.6(3) . . ?
C00V C00O C00G 118.4(3) . . ?
C00V C00O C01K 135.0(3) . . ?
C00G C00P C01N 114.4(3) . . ?
C00G C00P C1 114.6(3) . . ?
C1 C00P C01N 131.0(3) . . ?
C00L C00Q H00Q 119.9 . . ?
C00L C00Q C016 120.3(3) . . ?
C016 C00Q H00Q 119.9 . . ?
C00B C00R C01Q 108.6(3) . . ?
C00C C00R C00B 120.4(3) . . ?
C00C C00R C01Q 131.0(3) . . ?
C00F C00S C011 115.1(3) . . ?
C00F C00S C022 124.8(3) . . ?
C011 C00S C022 120.1(2) . . ?
C014 C00T C02P 106.6(3) . . ?
C01S C00T C014 118.3(3) . . ?
C01S C00T C02P 135.1(4) . . ?
C01A C00U C009 124.3(3) . . ?
C01A C00U C02H 114.9(3) . . ?
C02H C00U C009 120.8(3) . . ?
C00O C00V H00V 121.1 . . ?
C00O C00V C01Z 117.9(3) . . ?
C01Z C00V H00V 121.1 . . ?
C00Z C00W H00W 119.5 . . ?
C00Z C00W C011 121.0(3) . . ?
C011 C00W H00W 119.5 . . ?
C008 C00X H00X 118.5 . . ?
C013 C00X C008 123.1(3) . . ?
C013 C00X H00X 118.5 . . ?
C00G C00Y C02A 106.8(3) . . ?
C02M C00Y C00G 117.8(3) . . ?
C02M C00Y C02A 135.4(3) . . ?
C00E C00Z C00W 117.3(3) . . ?
C00E C00Z H00Z 121.3 . . ?
C00W C00Z H00Z 121.3 . . ?
C005 C010 H010 121.2 . . ?
C005 C010 C013 117.6(3) . . ?
C013 C010 H010 121.2 . . ?
C00S C011 H011 118.5 . . ?
C00W C011 C00S 123.0(3) . . ?
C00W C011 H011 118.5 . . ?
C01P C012 H012 117.5 . . ?
C01R C012 H012 117.5 . . ?
C01R C012 C01P 125.0(3) . . ?
C00X C013 C010 120.3(3) . . ?
C00X C013 H013 119.8 . . ?
C010 C013 H013 119.8 . . ?
C00T C014 C01J 108.7(3) . . ?
C01C C014 C00T 125.8(3) . . ?
C01C C014 C01J 125.6(3) . . ?
C020 C015 C00I 108.8(3) . . ?
C02I C015 C00I 130.5(3) . . ?
C02I C015 C020 120.6(3) . . ?
C00Q C016 H016 121.2 . . ?
C01W C016 C00Q 117.7(3) . . ?
C01W C016 H016 121.2 . . ?
C01P C017 C02C 118.5(3) . . ?
C01P C017 C02N 135.0(4) . . ?
C02C C017 C02N 106.4(3) . . ?
C009 C018 C01U 130.8(3) . . ?
C00A C018 C009 114.4(2) . . ?
C00A C018 C01U 114.7(3) . . ?
C00U C01A C00H 130.4(3) . . ?
C00U C01A C02R 120.7(3) . . ?
C02R C01A C00H 108.7(3) . . ?
C01M C01B H01B 125.5 . . ?
C02E C01B H01B 125.5 . . ?
C02E C01B C01M 109.0(3) . . ?
C014 C01C C023 114.3(3) . . ?
C014 C01C C02O 114.8(3) . . ?
C02O C01C C023 130.8(3) . . ?
C00B C01D H01D 121.2 . . ?
C00B C01D C02T 117.7(3) . . ?
C02T C01D H01D 121.2 . . ?
C01H C01E H01E 121.2 . . ?
C01V C01E H01E 121.2 . . ?
C01V C01E C01H 117.6(3) . . ?
C01M C01F H01F 121.2 . . ?
C01M C01F C02K 117.6(3) . . ?
C02K C01F H01F 121.2 . . ?
C00K C01G H01G 118.3 . . ?
C02J C01G C00K 123.4(3) . . ?
C02J C01G H01G 118.3 . . ?
C01E C01H C01I 129.5(3) . . ?
C01E C01H C01Q 121.9(3) . . ?
C01Q C01H C01I 108.6(3) . . ?
O003 C01I C00B 127.7(3) . . ?
O003 C01I C01H 126.8(3) . . ?
C00B C01I C01H 105.4(3) . . ?
C014 C01J C02B 106.4(3) . . ?
C024 C01J C014 118.1(3) . . ?
C024 C01J C02B 135.6(3) . . ?
C00O C01K H01K 125.6 . . ?
C02A C01K C00O 108.7(3) . . ?
C02A C01K H01K 125.6 . . ?
C02I C01L H01L 118.4 . . ?
C02S C01L H01L 118.4 . . ?
C02S C01L C02I 123.1(3) . . ?
C00A C01M C01B 106.3(3) . . ?
C01F C01M C00A 118.3(3) . . ?
C01F C01M C01B 135.4(3) . . ?
C00P C01N C00K 124.7(2) . . ?
C01Z C01N C00K 117.6(3) . . ?
C01Z C01N C00P 117.5(3) . . ?
C1 C01O C02M 124.3(3) . . ?
C012 C01P H01P 121.0 . . ?
C017 C01P C012 118.0(3) . . ?
C017 C01P H01P 121.0 . . ?
C01H C01Q C00R 108.6(3) . . ?
C02F C01Q C00R 130.5(3) . . ?
C02F C01Q C01H 120.8(3) . . ?
C012 C01R C008 117.0(3) . . ?
C012 C01R C02D 117.6(3) . . ?
C02D C01R C008 125.4(3) . . ?
C00T C01S H01S 120.9 . . ?
C00T C01S C025 118.1(3) . . ?
C025 C01S H01S 120.9 . . ?
O002 C01T C01Y 126.8(3) . . ?
O002 C01T C020 127.7(3) . . ?
C020 C01T C01Y 105.6(3) . . ?
C018 C01U C00M 125.0(3) . . ?
C02K C01U C00M 117.8(3) . . ?
C02K C01U C018 117.0(3) . . ?
C01E C01V H01V 119.5 . . ?
C01E C01V C02L 120.9(3) . . ?
C02L C01V H01V 119.5 . . ?
C00H C01W C028 108.8(3) . . ?
C016 C01W C00H 122.2(3) . . ?
C016 C01W C028 129.0(3) . . ?
C02C C01X C026 106.9(3) . . ?
C02U C01X C026 135.1(3) . . ?
C02U C01X C02C 118.1(3) . . ?
C00I C01Y C01T 108.3(3) . . ?
C02W C01Y C00I 122.4(3) . . ?
C02W C01Y C01T 129.4(3) . . ?
C00V C01Z H01Z 117.3 . . ?
C01N C01Z C00V 125.4(3) . . ?
C01N C01Z H01Z 117.3 . . ?
C015 C020 C01T 108.5(3) . . ?
C021 C020 C015 122.8(3) . . ?
C021 C020 C01T 128.7(3) . . ?
C020 C021 H021 121.2 . . ?
C020 C021 C02S 117.5(3) . . ?
C02S C021 H021 121.2 . . ?
C027 C022 C00S 117.4(3) . . ?
C027 C022 C02D 117.6(3) . . ?
C02D C022 C00S 124.7(2) . . ?
C01C C023 C00C 125.3(3) . . ?
C025 C023 C00C 116.9(3) . . ?
C025 C023 C01C 117.6(3) . . ?
C01J C024 H024 120.9 . . ?
C01J C024 C02Q 118.1(3) . . ?
C02Q C024 H024 120.9 . . ?
C01S C025 H025 117.7 . . ?
C023 C025 C01S 124.6(3) . . ?
C023 C025 H025 117.7 . . ?
C01X C026 H026 125.7 . . ?
C02N C026 C01X 108.6(3) . . ?
C02N C026 H026 125.7 . . ?
C022 C027 H027 117.5 . . ?
C022 C027 C02U 125.1(3) . . ?
C02U C027 H027 117.5 . . ?
O004 C028 C01W 127.7(3) . . ?
O004 C028 C02R 126.6(3) . . ?
C01W C028 C02R 105.7(3) . . ?
C00C C029 H029 118.4 . . ?
C02T C029 C00C 123.1(3) . . ?
C02T C029 H029 118.4 . . ?
C00Y C02A H02A 125.4 . . ?
C01K C02A C00Y 109.3(3) . . ?
C01K C02A H02A 125.4 . . ?
C01J C02B H02B 125.4 . . ?
C02P C02B C01J 109.3(3) . . ?
C02P C02B H02B 125.4 . . ?
C01X C02C C017 108.8(3) . . ?
C02D C02C C017 125.2(3) . . ?
C02D C02C C01X 126.1(3) . . ?
C01R C02D C022 131.1(3) . . ?
C02C C02D C01R 114.7(3) . . ?
C02C C02D C022 114.2(3) . . ?
C007 C02E H02E 125.4 . . ?
C01B C02E C007 109.3(3) . . ?
C01B C02E H02E 125.4 . . ?
C01Q C02F C02L 115.0(3) . . ?
C01Q C02F C02O 124.9(3) . . ?
C02L C02F C02O 120.1(3) . . ?
C02H C02G H02G 119.5 . . ?
C02H C02G C02V 120.9(3) . . ?
C02V C02G H02G 119.5 . . ?
C00U C02H H02H 118.3 . . ?
C02G C02H C00U 123.4(3) . . ?
C02G C02H H02H 118.3 . . ?
C015 C02I C01L 114.9(3) . . ?
C015 C02I C1 124.9(3) . . ?
C01L C02I C1 120.1(3) . . ?
C01G C02J H02J 119.9 . . ?
C01G C02J C02W 120.1(3) . . ?
C02W C02J H02J 119.9 . . ?
C01F C02K H02K 117.1 . . ?
C01U C02K C01F 125.8(3) . . ?
C01U C02K H02K 117.1 . . ?
C01V C02L C02F 123.2(3) . . ?
C01V C02L H02L 118.4 . . ?
C02F C02L H02L 118.4 . . ?
C00Y C02M C01O 118.3(3) . . ?
C00Y C02M H02M 120.8 . . ?
C01O C02M H02M 120.8 . . ?
C017 C02N H02N 125.3 . . ?
C026 C02N C017 109.4(3) . . ?
C026 C02N H02N 125.3 . . ?
C01C C02O C02F 125.1(3) . . ?
C02Q C02O C01C 117.2(3) . . ?
C02Q C02O C02F 117.4(3) . . ?
C00T C02P H02P 125.5 . . ?
C02B C02P C00T 109.1(3) . . ?
C02B C02P H02P 125.5 . . ?
C024 C02Q H02Q 117.4 . . ?
C02O C02Q C024 125.3(3) . . ?
C02O C02Q H02Q 117.4 . . ?
C01A C02R C028 108.5(3) . . ?
C02V C02R C01A 122.5(3) . . ?
C02V C02R C028 128.9(3) . . ?
C01L C02S H02S 119.6 . . ?
C021 C02S C01L 120.8(3) . . ?
C021 C02S H02S 119.6 . . ?
C01D C02T H02T 119.7 . . ?
C029 C02T C01D 120.6(3) . . ?
C029 C02T H02T 119.7 . . ?
C01X C02U C027 117.8(3) . . ?
C01X C02U H02U 121.1 . . ?
C027 C02U H02U 121.1 . . ?
C02G C02V H02V 121.6 . . ?
C02R C02V C02G 116.8(3) . . ?
C02R C02V H02V 121.6 . . ?
C01Y C02W C02J 117.9(3) . . ?
C01Y C02W H02W 121.0 . . ?
C02J C02W H02W 121.0 . . ?
C00P C1 C02I 125.0(3) . . ?
C01O C1 C00P 118.0(3) . . ?
C01O C1 C02I 116.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00D C00E C00F -179.1(3) . . . . ?
O001 C00D C00E C00Z 1.6(6) . . . . ?
O002 C01T C01Y C00I 176.1(4) . . . . ?
O002 C01T C01Y C02W -2.4(6) . . . . ?
O002 C01T C020 C015 -179.4(4) . . . . ?
O002 C01T C020 C021 3.0(6) . . . . ?
O004 C028 C02R C01A -177.5(4) . . . . ?
O004 C028 C02R C02V 0.3(7) . . . . ?
C005 C00D C00E C00F -0.5(3) . . . . ?
C005 C00D C00E C00Z -179.7(3) . . . . ?
C005 C010 C013 C00X -3.4(5) . . . . ?
C006 C009 C00U C01A 157.8(3) . . . . ?
C006 C009 C00U C02H -21.0(4) . . . . ?
C006 C009 C018 C00A 10.8(4) . . . . ?
C006 C009 C018 C01U -169.4(3) . . . . ?
C007 C00A C018 C009 -8.5(4) . . . . ?
C007 C00A C018 C01U 171.7(3) . . . . ?
C007 C00A C01M C01B 1.4(4) . . . . ?
C007 C00A C01M C01F -179.8(3) . . . . ?
C008 C00X C013 C010 0.3(6) . . . . ?
C008 C01R C02D C022 -13.6(5) . . . . ?
C008 C01R C02D C02C 166.2(3) . . . . ?
C009 C006 C00N C007 -1.9(5) . . . . ?
C009 C00U C01A C00H 5.6(5) . . . . ?
C009 C00U C01A C02R -168.6(3) . . . . ?
C009 C00U C02H C02G 172.7(3) . . . . ?
C009 C018 C01U C00M 16.6(5) . . . . ?
C009 C018 C01U C02K -168.6(3) . . . . ?
C00A C007 C00N C006 4.8(5) . . . . ?
C00A C007 C02E C01B -1.5(4) . . . . ?
C00A C018 C01U C00M -163.6(3) . . . . ?
C00A C018 C01U C02K 11.2(4) . . . . ?
C00B C00R C01Q C01H -4.5(3) . . . . ?
C00B C00R C01Q C02F 172.8(3) . . . . ?
C00B C01D C02T C029 -3.9(5) . . . . ?
C00C C00R C01Q C01H 171.2(3) . . . . ?
C00C C00R C01Q C02F -11.6(5) . . . . ?
C00C C023 C025 C01S -168.6(3) . . . . ?
C00C C029 C02T C01D 1.0(6) . . . . ?
C00D C005 C00J C008 -170.5(3) . . . . ?
C00D C005 C00J C00F 5.2(3) . . . . ?
C00D C005 C010 C013 176.4(3) . . . . ?
C00D C00E C00F C00J 3.6(3) . . . . ?
C00D C00E C00F C00S -174.5(3) . . . . ?
C00D C00E C00Z C00W 178.7(3) . . . . ?
C00E C00F C00J C005 -5.6(3) . . . . ?
C00E C00F C00J C008 169.6(3) . . . . ?
C00E C00F C00S C011 -6.1(4) . . . . ?
C00E C00F C00S C022 174.9(3) . . . . ?
C00F C00E C00Z C00W -0.4(5) . . . . ?
C00F C00S C011 C00W 3.7(4) . . . . ?
C00F C00S C022 C027 -161.0(3) . . . . ?
C00F C00S C022 C02D 25.2(4) . . . . ?
C00G C00O C00V C01Z -5.4(5) . . . . ?
C00G C00O C01K C02A 1.0(4) . . . . ?
C00G C00P C01N C00K 164.7(3) . . . . ?
C00G C00P C01N C01Z -10.5(4) . . . . ?
C00G C00P C1 C01O -11.1(4) . . . . ?
C00G C00P C1 C02I 162.8(3) . . . . ?
C00G C00Y C02A C01K 1.0(4) . . . . ?
C00G C00Y C02M C01O -5.2(5) . . . . ?
C00H C00M C01U C018 -23.6(4) . . . . ?
C00H C00M C01U C02K 161.6(3) . . . . ?
C00H C01A C02R C028 -4.7(4) . . . . ?
C00H C01A C02R C02V 177.4(3) . . . . ?
C00H C01W C028 O004 -179.4(4) . . . . ?
C00H C01W C028 C02R 0.5(4) . . . . ?
C00I C00K C01G C02J 7.6(5) . . . . ?
C00I C00K C01N C00P 28.8(5) . . . . ?
C00I C00K C01N C01Z -156.0(3) . . . . ?
C00I C015 C020 C01T 3.0(3) . . . . ?
C00I C015 C020 C021 -179.3(3) . . . . ?
C00I C015 C02I C01L 177.7(3) . . . . ?
C00I C015 C02I C1 -1.3(5) . . . . ?
C00I C01Y C02W C02J 1.5(5) . . . . ?
C00J C005 C00D O001 175.6(3) . . . . ?
C00J C005 C00D C00E -3.0(3) . . . . ?
C00J C005 C010 C013 0.2(5) . . . . ?
C00J C008 C00X C013 5.8(5) . . . . ?
C00J C008 C01R C012 -157.5(3) . . . . ?
C00J C008 C01R C02D 25.4(4) . . . . ?
C00J C00F C00S C011 176.2(3) . . . . ?
C00J C00F C00S C022 -2.8(5) . . . . ?
C00K C00I C015 C020 172.3(3) . . . . ?
C00K C00I C015 C02I -11.7(6) . . . . ?
C00K C00I C01Y C01T -172.5(3) . . . . ?
C00K C00I C01Y C02W 6.2(5) . . . . ?
C00K C01G C02J C02W -0.4(6) . . . . ?
C00K C01N C01Z C00V -170.3(3) . . . . ?
C00L C00M C01U C018 154.9(3) . . . . ?
C00L C00M C01U C02K -19.9(4) . . . . ?
C00L C00Q C016 C01W 1.8(5) . . . . ?
C00M C00H C01A C00U 13.2(6) . . . . ?
C00M C00H C01A C02R -172.1(3) . . . . ?
C00M C00H C01W C016 -3.8(5) . . . . ?
C00M C00H C01W C028 174.1(3) . . . . ?
C00M C00L C00Q C016 0.4(5) . . . . ?
C00M C01U C02K C01F 167.7(3) . . . . ?
C00N C006 C009 C00U 169.7(3) . . . . ?
C00N C006 C009 C018 -6.4(5) . . . . ?
C00N C007 C00A C018 0.6(5) . . . . ?
C00N C007 C00A C01M -179.6(3) . . . . ?
C00N C007 C02E C01B 178.0(4) . . . . ?
C00O C00G C00P C01N 8.8(4) . . . . ?
C00O C00G C00P C1 -171.4(3) . . . . ?
C00O C00G C00Y C02A -0.4(4) . . . . ?
C00O C00G C00Y C02M 179.7(3) . . . . ?
C00O C00V C01Z C01N 3.1(5) . . . . ?
C00O C01K C02A C00Y -1.2(4) . . . . ?
C00P C00G C00O C00V -0.8(5) . . . . ?
C00P C00G C00O C01K 179.5(3) . . . . ?
C00P C00G C00Y C02A 179.8(3) . . . . ?
C00P C00G C00Y C02M -0.2(5) . . . . ?
C00P C01N C01Z C00V 5.3(5) . . . . ?
C00Q C00L C00M C00H -4.2(4) . . . . ?
C00Q C00L C00M C01U 177.2(3) . . . . ?
C00Q C016 C01W C00H -0.2(5) . . . . ?
C00Q C016 C01W C028 -177.7(3) . . . . ?
C00R C00B C01D C02T 0.5(5) . . . . ?
C00R C00B C01I O003 176.0(3) . . . . ?
C00R C00B C01I C01H -2.9(4) . . . . ?
C00R C00C C023 C01C 25.7(4) . . . . ?
C00R C00C C023 C025 -158.4(3) . . . . ?
C00R C00C C029 C02T 5.2(5) . . . . ?
C00R C01Q C02F C02L 175.0(3) . . . . ?
C00R C01Q C02F C02O -5.0(5) . . . . ?
C00S C00F C00J C005 172.3(3) . . . . ?
C00S C00F C00J C008 -12.5(5) . . . . ?
C00S C022 C027 C02U -167.4(3) . . . . ?
C00S C022 C02D C01R -17.9(5) . . . . ?
C00S C022 C02D C02C 162.2(3) . . . . ?
C00T C014 C01C C023 8.6(4) . . . . ?
C00T C014 C01C C02O -171.7(3) . . . . ?
C00T C014 C01J C024 179.2(3) . . . . ?
C00T C014 C01J C02B -0.6(4) . . . . ?
C00T C01S C025 C023 1.9(5) . . . . ?
C00U C009 C018 C00A -164.9(3) . . . . ?
C00U C009 C018 C01U 14.8(5) . . . . ?
C00U C01A C02R C028 170.6(3) . . . . ?
C00U C01A C02R C02V -7.3(5) . . . . ?
C00V C00O C01K C02A -178.7(4) . . . . ?
C00X C008 C00J C005 -9.0(4) . . . . ?
C00X C008 C00J C00F 176.4(3) . . . . ?
C00X C008 C01R C012 20.9(4) . . . . ?
C00X C008 C01R C02D -156.2(3) . . . . ?
C00Y C00G C00O C00V 179.4(3) . . . . ?
C00Y C00G C00O C01K -0.4(4) . . . . ?
C00Y C00G C00P C01N -171.3(3) . . . . ?
C00Y C00G C00P C1 8.4(4) . . . . ?
C00Z C00E C00F C00J -177.1(3) . . . . ?
C00Z C00E C00F C00S 4.8(4) . . . . ?
C00Z C00W C011 C00S 0.4(5) . . . . ?
C010 C005 C00D O001 -1.0(6) . . . . ?
C010 C005 C00D C00E -179.7(3) . . . . ?
C010 C005 C00J C008 6.4(5) . . . . ?
C010 C005 C00J C00F -177.8(3) . . . . ?
C011 C00S C022 C027 20.1(4) . . . . ?
C011 C00S C022 C02D -153.7(3) . . . . ?
C011 C00W C00Z C00E -2.1(5) . . . . ?
C012 C01R C02D C022 169.3(3) . . . . ?
C012 C01R C02D C02C -10.8(4) . . . . ?
C014 C00T C01S C025 -6.1(5) . . . . ?
C014 C00T C02P C02B 1.6(4) . . . . ?
C014 C01C C023 C00C 163.8(3) . . . . ?
C014 C01C C023 C025 -12.1(4) . . . . ?
C014 C01C C02O C02F 164.1(3) . . . . ?
C014 C01C C02O C02Q -10.2(4) . . . . ?
C014 C01J C024 C02Q -4.5(5) . . . . ?
C014 C01J C02B C02P 1.6(4) . . . . ?
C015 C00I C00K C01G 172.3(3) . . . . ?
C015 C00I C00K C01N -8.7(5) . . . . ?
C015 C00I C01Y C01T 5.4(4) . . . . ?
C015 C00I C01Y C02W -175.9(3) . . . . ?
C015 C020 C021 C02S 0.5(5) . . . . ?
C015 C02I C1 C00P 24.0(4) . . . . ?
C015 C02I C1 C01O -162.0(3) . . . . ?
C016 C01W C028 O004 -1.6(6) . . . . ?
C016 C01W C028 C02R 178.3(4) . . . . ?
C017 C02C C02D C01R 8.2(4) . . . . ?
C017 C02C C02D C022 -172.0(3) . . . . ?
C018 C009 C00U C01A -26.4(5) . . . . ?
C018 C009 C00U C02H 154.9(3) . . . . ?
C018 C00A C01M C01B -178.8(3) . . . . ?
C018 C00A C01M C01F 0.0(5) . . . . ?
C018 C01U C02K C01F -7.4(5) . . . . ?
C01A C00H C00M C00L -177.5(3) . . . . ?
C01A C00H C00M C01U 1.1(5) . . . . ?
C01A C00H C01W C016 178.7(3) . . . . ?
C01A C00H C01W C028 -3.3(4) . . . . ?
C01A C00U C02H C02G -6.2(5) . . . . ?
C01A C02R C02V C02G -0.6(6) . . . . ?
C01C C014 C01J C024 -0.7(5) . . . . ?
C01C C014 C01J C02B 179.5(3) . . . . ?
C01C C023 C025 C01S 7.6(4) . . . . ?
C01C C02O C02Q C024 5.8(4) . . . . ?
C01D C00B C00R C00C 6.0(5) . . . . ?
C01D C00B C00R C01Q -177.8(3) . . . . ?
C01D C00B C01I O003 -1.5(6) . . . . ?
C01D C00B C01I C01H 179.6(3) . . . . ?
C01E C01H C01I O003 2.0(6) . . . . ?
C01E C01H C01I C00B -179.1(3) . . . . ?
C01E C01H C01Q C00R -178.1(3) . . . . ?
C01E C01H C01Q C02F 4.3(5) . . . . ?
C01E C01V C02L C02F -0.9(5) . . . . ?
C01G C00K C01N C00P -152.3(3) . . . . ?
C01G C00K C01N C01Z 22.9(4) . . . . ?
C01G C02J C02W C01Y -4.4(6) . . . . ?
C01H C01E C01V C02L -3.4(5) . . . . ?
C01H C01Q C02F C02L -8.1(4) . . . . ?
C01H C01Q C02F C02O 171.9(3) . . . . ?
C01I C00B C00R C00C -171.7(3) . . . . ?
C01I C00B C00R C01Q 4.5(3) . . . . ?
C01I C00B C01D C02T 177.7(3) . . . . ?
C01I C01H C01Q C00R 2.5(3) . . . . ?
C01I C01H C01Q C02F -175.0(3) . . . . ?
C01J C014 C01C C023 -171.5(3) . . . . ?
C01J C014 C01C C02O 8.2(4) . . . . ?
C01J C024 C02Q C02O 1.9(5) . . . . ?
C01J C02B C02P C00T -2.0(4) . . . . ?
C01K C00O C00V C01Z 174.2(4) . . . . ?
C01L C02I C1 C00P -154.9(3) . . . . ?
C01L C02I C1 C01O 19.1(4) . . . . ?
C01M C00A C018 C009 171.7(3) . . . . ?
C01M C00A C018 C01U -8.1(4) . . . . ?
C01M C01B C02E C007 2.4(4) . . . . ?
C01M C01F C02K C01U -0.9(5) . . . . ?
C01N C00K C01G C02J -171.4(3) . . . . ?
C01N C00P C1 C01O 168.6(3) . . . . ?
C01N C00P C1 C02I -17.5(5) . . . . ?
C01P C012 C01R C008 -171.1(3) . . . . ?
C01P C012 C01R C02D 6.3(5) . . . . ?
C01P C017 C02C C01X 179.8(3) . . . . ?
C01P C017 C02C C02D 0.3(5) . . . . ?
C01P C017 C02N C026 -179.7(4) . . . . ?
C01Q C01H C01I O003 -178.7(3) . . . . ?
C01Q C01H C01I C00B 0.2(3) . . . . ?
C01Q C02F C02L C01V 6.6(4) . . . . ?
C01Q C02F C02O C01C 26.3(4) . . . . ?
C01Q C02F C02O C02Q -159.5(3) . . . . ?
C01R C008 C00J C005 169.5(3) . . . . ?
C01R C008 C00J C00F -5.2(5) . . . . ?
C01R C008 C00X C013 -172.7(3) . . . . ?
C01R C012 C01P C017 2.5(5) . . . . ?
C01S C00T C014 C01C 0.6(5) . . . . ?
C01S C00T C014 C01J -179.3(3) . . . . ?
C01S C00T C02P C02B -180.0(4) . . . . ?
C01T C01Y C02W C02J 179.9(4) . . . . ?
C01T C020 C021 C02S 177.7(3) . . . . ?
C01V C01E C01H C01I -179.1(3) . . . . ?
C01V C01E C01H C01Q 1.7(5) . . . . ?
C01W C00H C00M C00L 5.7(4) . . . . ?
C01W C00H C00M C01U -175.8(3) . . . . ?
C01W C00H C01A C00U -169.6(3) . . . . ?
C01W C00H C01A C02R 5.1(3) . . . . ?
C01W C028 C02R C01A 2.6(4) . . . . ?
C01W C028 C02R C02V -179.6(4) . . . . ?
C01X C026 C02N C017 -0.7(4) . . . . ?
C01X C02C C02D C01R -171.3(3) . . . . ?
C01X C02C C02D C022 8.6(4) . . . . ?
C01Y C00I C00K C01G -10.3(4) . . . . ?
C01Y C00I C00K C01N 168.7(3) . . . . ?
C01Y C00I C015 C020 -5.3(3) . . . . ?
C01Y C00I C015 C02I 170.7(3) . . . . ?
C01Y C01T C020 C015 0.3(4) . . . . ?
C01Y C01T C020 C021 -177.3(3) . . . . ?
C020 C015 C02I C01L -6.7(4) . . . . ?
C020 C015 C02I C1 174.3(3) . . . . ?
C020 C01T C01Y C00I -3.6(4) . . . . ?
C020 C01T C01Y C02W 177.9(4) . . . . ?
C020 C021 C02S C01L -2.2(5) . . . . ?
C022 C00S C011 C00W -177.3(3) . . . . ?
C022 C027 C02U C01X 2.5(5) . . . . ?
C023 C00C C00R C00B 170.7(3) . . . . ?
C023 C00C C00R C01Q -4.6(5) . . . . ?
C023 C00C C029 C02T -173.9(3) . . . . ?
C023 C01C C02O C02F -16.3(5) . . . . ?
C023 C01C C02O C02Q 169.4(3) . . . . ?
C024 C01J C02B C02P -178.1(4) . . . . ?
C026 C01X C02C C017 0.2(3) . . . . ?
C026 C01X C02C C02D 179.8(3) . . . . ?
C026 C01X C02U C027 174.8(3) . . . . ?
C027 C022 C02D C01R 168.3(3) . . . . ?
C027 C022 C02D C02C -11.6(4) . . . . ?
C028 C02R C02V C02G -178.1(4) . . . . ?
C029 C00C C00R C00B -8.4(4) . . . . ?
C029 C00C C00R C01Q 176.4(3) . . . . ?
C029 C00C C023 C01C -155.2(3) . . . . ?
C029 C00C C023 C025 20.6(4) . . . . ?
C02A C00Y C02M C01O 174.9(3) . . . . ?
C02B C01J C024 C02Q 175.2(3) . . . . ?
C02C C017 C01P C012 -5.7(5) . . . . ?
C02C C017 C02N C026 0.8(4) . . . . ?
C02C C01X C026 C02N 0.3(4) . . . . ?
C02C C01X C02U C027 -6.1(5) . . . . ?
C02D C022 C027 C02U 6.9(5) . . . . ?
C02E C007 C00A C018 -179.8(3) . . . . ?
C02E C007 C00A C01M 0.0(4) . . . . ?
C02E C007 C00N C006 -174.7(4) . . . . ?
C02E C01B C01M C00A -2.3(4) . . . . ?
C02E C01B C01M C01F 179.2(4) . . . . ?
C02F C02O C02Q C024 -168.9(3) . . . . ?
C02H C00U C01A C00H -175.6(3) . . . . ?
C02H C00U C01A C02R 10.2(5) . . . . ?
C02H C02G C02V C02R 4.9(6) . . . . ?
C02I C015 C020 C01T -173.5(3) . . . . ?
C02I C015 C020 C021 4.2(5) . . . . ?
C02I C01L C02S C021 -0.8(5) . . . . ?
C02K C01F C01M C00A 4.7(5) . . . . ?
C02K C01F C01M C01B -176.9(4) . . . . ?
C02L C02F C02O C01C -153.7(3) . . . . ?
C02L C02F C02O C02Q 20.5(4) . . . . ?
C02M C00Y C02A C01K -179.1(4) . . . . ?
C02M C01O C1 C00P 6.7(5) . . . . ?
C02M C01O C1 C02I -167.8(3) . . . . ?
C02N C017 C01P C012 174.9(3) . . . . ?
C02N C017 C02C C01X -0.6(3) . . . . ?
C02N C017 C02C C02D 179.8(3) . . . . ?
C02O C01C C023 C00C -15.9(5) . . . . ?
C02O C01C C023 C025 168.3(3) . . . . ?
C02O C02F C02L C01V -173.4(3) . . . . ?
C02P C00T C014 C01C 179.4(3) . . . . ?
C02P C00T C014 C01J -0.6(3) . . . . ?
C02P C00T C01S C025 175.6(3) . . . . ?
C02S C01L C02I C015 5.2(4) . . . . ?
C02S C01L C02I C1 -175.8(3) . . . . ?
C02U C01X C026 C02N 179.5(4) . . . . ?
C02U C01X C02C C017 -179.1(3) . . . . ?
C02U C01X C02C C02D 0.4(5) . . . . ?
C02V C02G C02H C00U -1.4(6) . . . . ?
C1 C00P C01N C00K -15.0(5) . . . . ?
C1 C00P C01N C01Z 169.8(3) . . . . ?
C1 C01O C02M C00Y 1.9(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 1.034
_oxdiff_exptl_absorpt_empirical_full_min 0.956
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 2503270'
loop_
_audit_author_name
_audit_author_address
'Shengchen Wei'
;Fuzhou University
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_audit_creation_date             2025-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H33.03 N2 O4, 0.55[CH3Cl3]'
_chemical_formula_sum            'C38 H33.03 N2 O4'
_chemical_formula_weight         581.69
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.5903(9)
_cell_length_b                   7.7865(4)
_cell_length_c                   27.3312(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.747(2)
_cell_angle_gamma                90
_cell_volume                     3306.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.342
_cell_measurement_theta_min      2.503
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8972.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45777
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4520
_reflns_number_total             6068
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.074
_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)+(0.0637P)²+1.5974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B,H26} of C26, {H27A,H27B,H27} of C27, All C(H,H)
  groups
 At 1.5 times of:
  {H41A,H41B,H41C} of C41, {H33A,H33B,H33C} of C33, {H31A,H31B,H31C} of C31,
  {H43A,H43B,H43C} of C43, {H36A,H36B,H36C} of C36, {H38A,H38B,H38C} of C38
2. Restrained distances
 N2-C39 \\sim N2-C34
 with sigma of 0.02
 C39-C40 \\sim C34-C37
 with sigma of 0.02
 C39-C42 \\sim C34-C35
 with sigma of 0.02
 C43-C42 \\sim C36-C35
 with sigma of 0.02
 C40-C41 \\sim C37-C38
 with sigma of 0.02
 N2-C40 \\sim N2-C37
 with sigma of 0.02
 N2-C42 \\sim N2-C35
 with sigma of 0.02
 C39-C43 \\sim C34-C36
 with sigma of 0.02
 C39-C41 \\sim C34-C38
 with sigma of 0.02
 C40-C42 \\sim C37-C35
 with sigma of 0.02
 C38-C37 \\sim C37-C34
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C36 \\sim C43 \\sim C35 \\sim C42 \\sim C38 \\sim C37 \\sim C40 \\sim C41 \\sim
C34 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C34)=
 Sof(H34)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-
 FVAR(1)
 Sof(C39)=Sof(H39)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 FVAR(1)
 Sof(H26)=Sof(H27)=1-FVAR(2)
 Sof(H26A)=Sof(H26B)=Sof(H27A)=Sof(H27B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C39(H39), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C30(H30A,H30B), C32(H32A,H32B), C40(H40A,
 H40B), C42(H42A,H42B), C35(H35A,H35B), C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C25(H25), C16(H16), C19(H19), C24(H24), C10(H10), C20(H20), C2(H2),
 C26(H26), C27(H27)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C43(H43A,H43B,H43C), C41(H41A,H41B,
 H41C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O2 O 0.48433(10) 0.1792(2) 0.43764(5) 0.0557(4) Uani 1 1 d . . . . .
O1 O 0.21709(11) 0.2944(2) 0.48761(6) 0.0665(5) Uani 1 1 d . . . . .
O3 O 0.63333(12) 0.7121(3) 0.26084(7) 0.0790(6) Uani 1 1 d . . . . .
N1 N 0.35562(12) 0.2104(3) 0.47312(6) 0.0516(5) Uani 1 1 d . . . . .
O4 O 0.47646(12) 0.7409(3) 0.11190(7) 0.0783(6) Uani 1 1 d . . . . .
N2 N 0.57426(13) 0.7387(3) 0.18036(8) 0.0603(5) Uani 1 1 d D . . . .
C14 C 0.36350(13) 0.3381(3) 0.39788(7) 0.0428(5) Uani 1 1 d . . . . .
C6 C 0.17139(13) 0.5948(3) 0.30497(7) 0.0412(5) Uani 1 1 d . . . . .
C5 C 0.15732(13) 0.5575(2) 0.25345(7) 0.0407(5) Uani 1 1 d . . . . .
C8 C 0.32648(13) 0.4830(3) 0.32143(7) 0.0409(5) Uani 1 1 d . . . . .
C7 C 0.24267(13) 0.5162(2) 0.33640(7) 0.0407(5) Uani 1 1 d . . . . .
C4 C 0.21837(13) 0.5055(2) 0.22021(7) 0.0415(5) Uani 1 1 d . . . . .
C15 C 0.28241(14) 0.3720(3) 0.41289(7) 0.0449(5) Uani 1 1 d . . . . .
C9 C 0.35896(13) 0.5469(2) 0.27515(7) 0.0418(5) Uani 1 1 d . . . . .
C18 C 0.41168(15) 0.2344(3) 0.43678(8) 0.0478(5) Uani 1 1 d . . . . .
C22 C 0.07282(14) 0.5774(3) 0.23299(8) 0.0446(5) Uani 1 1 d . . . . .
C13 C 0.38589(14) 0.3917(3) 0.35288(7) 0.0434(5) Uani 1 1 d . . . . .
H13 H 0.441574 0.366999 0.342982 0.052 Uiso 1 1 calc R U . . .
C25 C 0.18667(14) 0.4449(3) 0.17418(8) 0.0466(5) Uani 1 1 d . . . . .
H25 H 0.226644 0.398861 0.153277 0.056 Uiso 1 1 calc R U . . .
C3 C 0.31098(13) 0.5494(2) 0.22913(7) 0.0422(5) Uani 1 1 d . . . . .
C16 C 0.22204(14) 0.4578(3) 0.38277(7) 0.0444(5) Uani 1 1 d . . . . .
H16 H 0.166273 0.477918 0.393190 0.053 Uiso 1 1 calc R U . . .
C19 C 0.10607(13) 0.6772(3) 0.32745(8) 0.0460(5) Uani 1 1 d . . . . .
H19 H 0.117310 0.711859 0.360690 0.055 Uiso 1 1 calc R U . . .
C24 C 0.09979(15) 0.4478(3) 0.15692(8) 0.0500(5) Uani 1 1 d . . . . .
H24 H 0.080948 0.398202 0.126130 0.060 Uiso 1 1 calc R U . . .
C10 C 0.44546(14) 0.6005(3) 0.27877(8) 0.0479(5) Uani 1 1 d . . . . .
H10 H 0.477855 0.601241 0.309777 0.057 Uiso 1 1 calc R U . . .
C11 C 0.48302(14) 0.6516(3) 0.23744(9) 0.0502(5) Uani 1 1 d . . . . .
C23 C 0.04269(14) 0.5236(3) 0.18539(8) 0.0498(5) Uani 1 1 d . . . . .
C20 C 0.02480(14) 0.7121(3) 0.30408(8) 0.0510(5) Uani 1 1 d . . . . .
H20 H -0.016539 0.774472 0.320562 0.061 Uiso 1 1 calc R U . . .
C1 C 0.43591(14) 0.6558(3) 0.19237(8) 0.0477(5) Uani 1 1 d . . . . .
C2 C 0.35143(14) 0.6080(3) 0.18766(8) 0.0473(5) Uani 1 1 d . . . . .
H2 H 0.319650 0.614087 0.156512 0.057 Uiso 1 1 calc R U . . .
C21 C 0.00571(14) 0.6550(3) 0.25718(8) 0.0503(5) Uani 1 1 d . . . . .
C17 C 0.27690(15) 0.2915(3) 0.46171(8) 0.0518(5) Uani 1 1 d . . . . .
C12 C 0.57233(16) 0.7041(3) 0.23034(10) 0.0589(6) Uani 1 1 d . . . . .
C28 C 0.49341(16) 0.7158(3) 0.15528(10) 0.0585(6) Uani 1 1 d . . . . .
C29 C 0.37893(17) 0.1125(3) 0.51866(8) 0.0580(6) Uani 1 1 d . . . . .
H29 H 0.438940 0.069360 0.516643 0.070 Uiso 1 1 calc R U . . .
C26 C -0.05074(16) 0.5686(4) 0.17831(10) 0.0654(7) Uani 1 1 d . . . . .
H26A H -0.061924 0.643583 0.149222 0.078 Uiso 0.52(2) 1 calc R U P A 1
H26B H -0.085944 0.463291 0.173273 0.078 Uiso 0.52(2) 1 calc R U P A 1
H26 H -0.088857 0.543674 0.150271 0.078 Uiso 0.48(2) 1 calc R U P A 2
C27 C -0.07219(16) 0.6573(4) 0.22224(9) 0.0634(7) Uani 1 1 d . . . . .
H27A H -0.120465 0.598745 0.236703 0.076 Uiso 0.52(2) 1 calc R U P A 1
H27B H -0.089564 0.777123 0.214344 0.076 Uiso 0.52(2) 1 calc R U P A 1
H27 H -0.126125 0.707612 0.227638 0.076 Uiso 0.48(2) 1 calc R U P A 2
C30 C 0.32168(18) -0.0437(4) 0.52253(9) 0.0675(7) Uani 1 1 d . . . . .
H30A H 0.340446 -0.106627 0.553023 0.081 Uiso 1 1 calc R U . . .
H30B H 0.261880 -0.004442 0.525301 0.081 Uiso 1 1 calc R U . . .
C32 C 0.38057(19) 0.2295(4) 0.56296(9) 0.0700(7) Uani 1 1 d . . . . .
H32A H 0.320936 0.266876 0.567167 0.084 Uiso 1 1 calc R U . . .
H32B H 0.400820 0.162294 0.592429 0.084 Uiso 1 1 calc R U . . .
C39 C 0.6500(4) 0.7748(6) 0.1522(2) 0.0644(15) Uani 0.673(7) 1 d D U P B 1
H39 H 0.630221 0.788622 0.116638 0.077 Uiso 0.673(7) 1 calc R U P B 1
C31 C 0.3224(2) -0.1664(4) 0.47945(12) 0.0881(9) Uani 1 1 d . . . . .
H31A H 0.299047 -0.108386 0.449425 0.132 Uiso 1 1 calc R U . . .
H31B H 0.286914 -0.266996 0.485446 0.132 Uiso 1 1 calc R U . . .
H31C H 0.381560 -0.203201 0.475651 0.132 Uiso 1 1 calc R U . . .
C33 C 0.4364(2) 0.3870(4) 0.56077(11) 0.0841(9) Uani 1 1 d . . . . .
H33A H 0.414732 0.459066 0.533051 0.126 Uiso 1 1 calc R U . . .
H33B H 0.495699 0.352239 0.556462 0.126 Uiso 1 1 calc R U . . .
H33C H 0.434992 0.452122 0.591382 0.126 Uiso 1 1 calc R U . . .
C43 C 0.7655(3) 0.9986(8) 0.1417(2) 0.0782(15) Uani 0.673(7) 1 d D U P B 1
H43A H 0.743008 1.023051 0.107905 0.117 Uiso 0.673(7) 1 calc R U P B 1
H43B H 0.808349 0.906485 0.141746 0.117 Uiso 0.673(7) 1 calc R U P B 1
H43C H 0.792480 1.102253 0.156375 0.117 Uiso 0.673(7) 1 calc R U P B 1
C40 C 0.7109(4) 0.6260(7) 0.1580(3) 0.0894(18) Uani 0.673(7) 1 d D U P B 1
H40A H 0.726068 0.604813 0.193361 0.107 Uiso 0.673(7) 1 calc R U P B 1
H40B H 0.764490 0.654574 0.142680 0.107 Uiso 0.673(7) 1 calc R U P B 1
C42 C 0.6926(3) 0.9431(6) 0.1713(2) 0.0771(14) Uani 0.673(7) 1 d D U P B 1
H42A H 0.648572 1.035032 0.170202 0.092 Uiso 0.673(7) 1 calc R U P B 1
H42B H 0.714872 0.927352 0.205985 0.092 Uiso 0.673(7) 1 calc R U P B 1
C41 C 0.6712(5) 0.4624(9) 0.1341(4) 0.136(3) Uani 0.673(7) 1 d D U P B 1
H41A H 0.636288 0.404302 0.157343 0.205 Uiso 0.673(7) 1 calc R U P B 1
H41B H 0.717237 0.385367 0.125362 0.205 Uiso 0.673(7) 1 calc R U P B 1
H41C H 0.634779 0.493127 0.104477 0.205 Uiso 0.673(7) 1 calc R U P B 1
C36 C 0.7343(10) 1.002(2) 0.1170(6) 0.125(4) Uani 0.327(7) 1 d D U P B 2
H36A H 0.717207 1.027291 0.082448 0.188 Uiso 0.327(7) 1 calc R U P B 2
H36B H 0.775464 0.906748 0.119145 0.188 Uiso 0.327(7) 1 calc R U P B 2
H36C H 0.761182 1.104021 0.132750 0.188 Uiso 0.327(7) 1 calc R U P B 2
C35 C 0.6572(8) 0.9541(13) 0.1423(5) 0.093(2) Uani 0.327(7) 1 d D U P B 2
H35A H 0.606171 0.959797 0.118270 0.112 Uiso 0.327(7) 1 calc R U P B 2
H35B H 0.649194 1.040109 0.168190 0.112 Uiso 0.327(7) 1 calc R U P B 2
C34 C 0.6609(10) 0.7791(13) 0.1652(6) 0.082(3) Uani 0.327(7) 1 d D U P B 2
H34 H 0.700620 0.786515 0.195802 0.098 Uiso 0.327(7) 1 calc R U P B 2
C37 C 0.6910(9) 0.6283(13) 0.1352(5) 0.086(3) Uani 0.327(7) 1 d D U P B 2
H37A H 0.748000 0.654447 0.123528 0.103 Uiso 0.327(7) 1 calc R U P B 2
H37B H 0.649777 0.608695 0.106246 0.103 Uiso 0.327(7) 1 calc R U P B 2
C38 C 0.6972(9) 0.4648(15) 0.1680(5) 0.093(3) Uani 0.327(7) 1 d D U P B 2
H38A H 0.717386 0.367973 0.149141 0.140 Uiso 0.327(7) 1 calc R U P B 2
H38B H 0.640325 0.437994 0.178844 0.140 Uiso 0.327(7) 1 calc R U P B 2
H38C H 0.737788 0.485280 0.196763 0.140 Uiso 0.327(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C18 1.210(3) . ?
O1 C17 1.217(3) . ?
O3 C12 1.213(3) . ?
N1 C18 1.389(3) . ?
N1 C17 1.393(3) . ?
N1 C29 1.479(3) . ?
O4 C28 1.209(3) . ?
N2 C12 1.395(3) . ?
N2 C28 1.395(3) . ?
N2 C39 1.490(5) . ?
N2 C34 1.478(12) . ?
C14 C15 1.387(3) . ?
C14 C18 1.488(3) . ?
C14 C13 1.371(3) . ?
C6 C5 1.437(3) . ?
C6 C7 1.480(3) . ?
C6 C19 1.389(3) . ?
C5 C4 1.428(3) . ?
C5 C22 1.397(3) . ?
C8 C7 1.425(3) . ?
C8 C9 1.486(3) . ?
C8 C13 1.404(3) . ?
C7 C16 1.408(3) . ?
C4 C25 1.395(3) . ?
C4 C3 1.484(3) . ?
C15 C16 1.372(3) . ?
C15 C17 1.483(3) . ?
C9 C3 1.409(3) . ?
C9 C10 1.407(3) . ?
C22 C23 1.410(3) . ?
C22 C21 1.418(3) . ?
C13 H13 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.397(3) . ?
C3 C2 1.417(3) . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.364(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(3) . ?
C11 C1 1.381(3) . ?
C11 C12 1.479(3) . ?
C23 C26 1.495(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(3) . ?
C1 C2 1.364(3) . ?
C1 C28 1.483(3) . ?
C2 H2 0.9500 . ?
C21 C27 1.482(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.518(4) . ?
C29 C32 1.513(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.448(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.517(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.508(4) . ?
C39 H39 1.0000 . ?
C39 C40 1.498(7) . ?
C39 C42 1.540(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.512(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.538(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.482(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.500(13) . ?
C34 H34 1.0000 . ?
C34 C37 1.528(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.556(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 N1 C17 111.95(18) . . ?
C18 N1 C29 123.09(19) . . ?
C17 N1 C29 124.95(18) . . ?
C12 N2 C28 111.4(2) . . ?
C12 N2 C39 128.7(3) . . ?
C12 N2 C34 114.2(8) . . ?
C28 N2 C39 119.5(3) . . ?
C28 N2 C34 134.3(8) . . ?
C15 C14 C18 108.10(18) . . ?
C13 C14 C15 120.90(19) . . ?
C13 C14 C18 130.93(19) . . ?
C5 C6 C7 122.14(18) . . ?
C19 C6 C5 117.96(19) . . ?
C19 C6 C7 118.49(18) . . ?
C4 C5 C6 128.70(19) . . ?
C22 C5 C6 115.63(19) . . ?
C22 C5 C4 115.66(18) . . ?
C7 C8 C9 124.67(18) . . ?
C13 C8 C7 119.37(18) . . ?
C13 C8 C9 115.88(18) . . ?
C8 C7 C6 124.81(18) . . ?
C16 C7 C6 116.06(18) . . ?
C16 C7 C8 118.88(18) . . ?
C5 C4 C3 121.39(18) . . ?
C25 C4 C5 117.68(19) . . ?
C25 C4 C3 119.56(18) . . ?
C14 C15 C17 107.94(18) . . ?
C16 C15 C14 120.81(19) . . ?
C16 C15 C17 131.1(2) . . ?
C3 C9 C8 124.83(18) . . ?
C10 C9 C8 115.55(18) . . ?
C10 C9 C3 119.56(19) . . ?
O2 C18 N1 125.6(2) . . ?
O2 C18 C14 128.5(2) . . ?
N1 C18 C14 105.89(18) . . ?
C5 C22 C23 124.6(2) . . ?
C5 C22 C21 124.6(2) . . ?
C23 C22 C21 110.76(19) . . ?
C14 C13 C8 119.96(19) . . ?
C14 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C4 C25 H25 118.0 . . ?
C4 C25 C24 124.1(2) . . ?
C24 C25 H25 118.0 . . ?
C9 C3 C4 125.49(18) . . ?
C9 C3 C2 118.67(19) . . ?
C2 C3 C4 115.72(18) . . ?
C7 C16 H16 120.0 . . ?
C15 C16 C7 120.06(19) . . ?
C15 C16 H16 120.0 . . ?
C6 C19 H19 118.1 . . ?
C6 C19 C20 123.9(2) . . ?
C20 C19 H19 118.1 . . ?
C25 C24 H24 120.8 . . ?
C23 C24 C25 118.3(2) . . ?
C23 C24 H24 120.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C1 120.6(2) . . ?
C10 C11 C12 131.1(2) . . ?
C1 C11 C12 108.3(2) . . ?
C22 C23 C26 107.3(2) . . ?
C24 C23 C22 118.1(2) . . ?
C24 C23 C26 134.6(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C11 C1 C28 108.1(2) . . ?
C2 C1 C11 121.0(2) . . ?
C2 C1 C28 130.9(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C22 C21 C27 107.5(2) . . ?
C20 C21 C22 117.7(2) . . ?
C20 C21 C27 134.8(2) . . ?
O1 C17 N1 125.6(2) . . ?
O1 C17 C15 128.3(2) . . ?
N1 C17 C15 106.11(18) . . ?
O3 C12 N2 125.7(2) . . ?
O3 C12 C11 128.1(2) . . ?
N2 C12 C11 106.2(2) . . ?
O4 C28 N2 125.2(2) . . ?
O4 C28 C1 128.7(2) . . ?
N2 C28 C1 106.1(2) . . ?
N1 C29 H29 107.0 . . ?
N1 C29 C30 111.5(2) . . ?
N1 C29 C32 110.5(2) . . ?
C30 C29 H29 107.0 . . ?
C32 C29 H29 107.0 . . ?
C32 C29 C30 113.4(2) . . ?
C23 C26 H26A 110.3 . . ?
C23 C26 H26B 110.3 . . ?
C23 C26 H26 126.5 . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 C23 107.1(2) . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C27 C26 H26 126.5 . . ?
C21 C27 H27A 110.3 . . ?
C21 C27 H27B 110.3 . . ?
C21 C27 H27 126.4 . . ?
C26 C27 C21 107.2(2) . . ?
C26 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
C26 C27 H27 126.4 . . ?
H27A C27 H27B 108.5 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.1(2) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C32 H32A 108.4 . . ?
C29 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 C29 115.4(2) . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
N2 C39 H39 109.2 . . ?
N2 C39 C40 108.7(4) . . ?
N2 C39 C42 108.8(4) . . ?
C40 C39 H39 109.2 . . ?
C40 C39 C42 111.8(6) . . ?
C42 C39 H39 109.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C39 C40 C41 111.5(6) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C42 H42A 109.1 . . ?
C39 C42 H42B 109.1 . . ?
C43 C42 C39 112.5(4) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C36 C35 C34 114.8(10) . . ?
H35A C35 H35B 107.5 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
N2 C34 C35 107.9(10) . . ?
N2 C34 H34 107.2 . . ?
N2 C34 C37 108.4(10) . . ?
C35 C34 H34 107.2 . . ?
C35 C34 C37 118.5(12) . . ?
C37 C34 H34 107.2 . . ?
C34 C37 H37A 109.9 . . ?
C34 C37 H37B 109.9 . . ?
C34 C37 C38 109.1(10) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C29 C30 C31 57.1(3) . . . . ?
N1 C29 C32 C33 -53.7(3) . . . . ?
N2 C39 C40 C41 65.6(9) . . . . ?
N2 C39 C42 C43 -174.9(4) . . . . ?
N2 C34 C37 C38 -61.8(17) . . . . ?
C14 C15 C16 C7 -1.5(3) . . . . ?
C14 C15 C17 O1 178.6(2) . . . . ?
C14 C15 C17 N1 -0.9(2) . . . . ?
C6 C5 C4 C25 167.82(19) . . . . ?
C6 C5 C4 C3 -25.6(3) . . . . ?
C6 C5 C22 C23 -170.10(19) . . . . ?
C6 C5 C22 C21 10.2(3) . . . . ?
C6 C7 C16 C15 175.23(19) . . . . ?
C6 C19 C20 C21 3.5(3) . . . . ?
C5 C6 C7 C8 37.4(3) . . . . ?
C5 C6 C7 C16 -136.9(2) . . . . ?
C5 C6 C19 C20 6.0(3) . . . . ?
C5 C4 C25 C24 6.5(3) . . . . ?
C5 C4 C3 C9 39.8(3) . . . . ?
C5 C4 C3 C2 -136.3(2) . . . . ?
C5 C22 C23 C24 -0.5(3) . . . . ?
C5 C22 C23 C26 179.9(2) . . . . ?
C5 C22 C21 C20 -1.0(3) . . . . ?
C5 C22 C21 C27 177.6(2) . . . . ?
C8 C7 C16 C15 0.6(3) . . . . ?
C8 C9 C3 C4 6.4(3) . . . . ?
C8 C9 C3 C2 -177.64(18) . . . . ?
C8 C9 C10 C11 176.01(19) . . . . ?
C7 C6 C5 C4 -27.0(3) . . . . ?
C7 C6 C5 C22 154.05(19) . . . . ?
C7 C6 C19 C20 -160.7(2) . . . . ?
C7 C8 C9 C3 -41.9(3) . . . . ?
C7 C8 C9 C10 141.0(2) . . . . ?
C7 C8 C13 C14 -1.2(3) . . . . ?
C4 C5 C22 C23 10.8(3) . . . . ?
C4 C5 C22 C21 -168.88(19) . . . . ?
C4 C25 C24 C23 4.1(3) . . . . ?
C4 C3 C2 C1 178.31(18) . . . . ?
C15 C14 C18 O2 -179.9(2) . . . . ?
C15 C14 C18 N1 0.6(2) . . . . ?
C15 C14 C13 C8 0.4(3) . . . . ?
C9 C8 C7 C6 10.2(3) . . . . ?
C9 C8 C7 C16 -175.71(19) . . . . ?
C9 C8 C13 C14 175.55(18) . . . . ?
C9 C3 C2 C1 2.0(3) . . . . ?
C9 C10 C11 C1 1.9(3) . . . . ?
C9 C10 C11 C12 -176.3(2) . . . . ?
C18 N1 C17 O1 -178.2(2) . . . . ?
C18 N1 C17 C15 1.3(3) . . . . ?
C18 N1 C29 C30 -118.0(2) . . . . ?
C18 N1 C29 C32 114.9(2) . . . . ?
C18 C14 C15 C16 -176.32(19) . . . . ?
C18 C14 C15 C17 0.2(2) . . . . ?
C18 C14 C13 C8 177.0(2) . . . . ?
C22 C5 C4 C25 -13.3(3) . . . . ?
C22 C5 C4 C3 153.30(18) . . . . ?
C22 C23 C26 C27 2.8(3) . . . . ?
C22 C21 C27 C26 3.9(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C13 C14 C15 C17 177.51(19) . . . . ?
C13 C14 C18 O2 3.1(4) . . . . ?
C13 C14 C18 N1 -176.4(2) . . . . ?
C13 C8 C7 C6 -173.40(19) . . . . ?
C13 C8 C7 C16 0.7(3) . . . . ?
C13 C8 C9 C3 141.6(2) . . . . ?
C13 C8 C9 C10 -35.5(3) . . . . ?
C25 C4 C3 C9 -153.9(2) . . . . ?
C25 C4 C3 C2 30.1(3) . . . . ?
C25 C24 C23 C22 -7.1(3) . . . . ?
C25 C24 C23 C26 172.4(2) . . . . ?
C3 C4 C25 C24 -160.3(2) . . . . ?
C3 C9 C10 C11 -1.2(3) . . . . ?
C16 C15 C17 O1 -5.4(4) . . . . ?
C16 C15 C17 N1 175.1(2) . . . . ?
C19 C6 C5 C4 166.8(2) . . . . ?
C19 C6 C5 C22 -12.1(3) . . . . ?
C19 C6 C7 C8 -156.5(2) . . . . ?
C19 C6 C7 C16 29.2(3) . . . . ?
C19 C20 C21 C22 -6.0(3) . . . . ?
C19 C20 C21 C27 175.9(3) . . . . ?
C24 C23 C26 C27 -176.8(3) . . . . ?
C10 C9 C3 C4 -176.61(19) . . . . ?
C10 C9 C3 C2 -0.7(3) . . . . ?
C10 C11 C1 C2 -0.6(3) . . . . ?
C10 C11 C1 C28 179.9(2) . . . . ?
C10 C11 C12 O3 0.4(4) . . . . ?
C10 C11 C12 N2 178.6(2) . . . . ?
C11 C1 C2 C3 -1.4(3) . . . . ?
C11 C1 C28 O4 -178.0(3) . . . . ?
C11 C1 C28 N2 2.2(3) . . . . ?
C23 C22 C21 C20 179.2(2) . . . . ?
C23 C22 C21 C27 -2.2(3) . . . . ?
C23 C26 C27 C21 -4.1(3) . . . . ?
C20 C21 C27 C26 -177.8(3) . . . . ?
C1 C11 C12 O3 -177.9(3) . . . . ?
C1 C11 C12 N2 0.3(3) . . . . ?
C2 C1 C28 O4 2.5(4) . . . . ?
C2 C1 C28 N2 -177.2(2) . . . . ?
C21 C22 C23 C24 179.3(2) . . . . ?
C21 C22 C23 C26 -0.4(3) . . . . ?
C17 N1 C18 O2 179.3(2) . . . . ?
C17 N1 C18 C14 -1.2(3) . . . . ?
C17 N1 C29 C30 63.3(3) . . . . ?
C17 N1 C29 C32 -63.9(3) . . . . ?
C17 C15 C16 C7 -177.1(2) . . . . ?
C12 N2 C28 O4 178.2(2) . . . . ?
C12 N2 C28 C1 -2.0(3) . . . . ?
C12 N2 C39 C40 58.2(6) . . . . ?
C12 N2 C39 C42 -63.8(6) . . . . ?
C12 N2 C34 C35 -121.7(11) . . . . ?
C12 N2 C34 C37 108.9(12) . . . . ?
C12 C11 C1 C2 178.0(2) . . . . ?
C12 C11 C1 C28 -1.5(2) . . . . ?
C28 N2 C12 O3 179.4(3) . . . . ?
C28 N2 C12 C11 1.1(3) . . . . ?
C28 N2 C39 C40 -113.9(5) . . . . ?
C28 N2 C39 C42 124.2(5) . . . . ?
C28 N2 C34 C35 63.4(13) . . . . ?
C28 N2 C34 C37 -66.0(13) . . . . ?
C28 C1 C2 C3 178.0(2) . . . . ?
C29 N1 C18 O2 0.4(4) . . . . ?
C29 N1 C18 C14 179.9(2) . . . . ?
C29 N1 C17 O1 0.7(4) . . . . ?
C29 N1 C17 C15 -179.8(2) . . . . ?
C30 C29 C32 C33 -179.8(2) . . . . ?
C32 C29 C30 C31 -177.4(2) . . . . ?
C39 N2 C12 O3 6.8(5) . . . . ?
C39 N2 C12 C11 -171.5(3) . . . . ?
C39 N2 C28 O4 -8.5(4) . . . . ?
C39 N2 C28 C1 171.3(3) . . . . ?
C40 C39 C42 C43 65.0(8) . . . . ?
C42 C39 C40 C41 -174.2(5) . . . . ?
C36 C35 C34 N2 -169.5(12) . . . . ?
C36 C35 C34 C37 -46(2) . . . . ?
C35 C34 C37 C38 175.0(13) . . . . ?
C34 N2 C12 O3 3.3(6) . . . . ?
C34 N2 C12 C11 -174.9(5) . . . . ?
C34 N2 C28 O4 -6.8(7) . . . . ?
C34 N2 C28 C1 173.0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.088 0.500 234.8 67.9 '1.1 CH3Cl3'
2 0.500 -0.022 0.000 234.8 67.9 '1.1 CH3Cl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
