# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_p20231110d1_auto
_database_code_depnum_ccdc_archive 'CCDC 2360939'
loop_
_audit_author_name
_audit_author_address
'Jie Han'
;College of Chemistry, Nankai University
China
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 O3'
_chemical_formula_sum            'C54 H38 O3'
_chemical_formula_weight         734.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6774(3)
_cell_length_b                   12.0992(3)
_cell_length_c                   14.8445(4)
_cell_angle_alpha                88.277(2)
_cell_angle_beta                 72.382(2)
_cell_angle_gamma                71.540(2)
_cell_volume                     1891.08(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17567
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      76.6130
_cell_measurement_theta_min      3.8140
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24115
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.678
_diffrn_reflns_theta_min         3.862
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  92.00   0.50    0.05    --   47.40-125.00  30.00  146
  2  ω     46.00 110.00   0.50    0.05    --  105.91-125.00 -60.00  128
  3  ω     43.00 111.00   0.50    0.05    --  105.91-125.00 -30.00  136
  4  ω     19.00  84.00   0.50    0.05    --   47.40-125.00-150.00  130
  5  ω     69.00 112.00   0.50    0.05    --  105.91-125.00-180.00   86
  6  ω     74.00 101.00   0.50    0.05    --  105.91 -95.00 -60.00   54
  7  ω     68.00  94.00   0.50    0.05    --  105.91 -95.00 -30.00   52
  8  ω     42.00 108.00   0.50    0.05    --  105.91-125.00  90.00  132
  9  ω     34.00  93.00   0.50    0.05    --  105.91 -95.00   0.00  118
 10  ω     -5.00  24.00   0.50    0.05    --   47.40 -19.00-180.00   58
 11  ω     42.00  72.00   0.50    0.05    --  105.91 -61.00-180.00   60
 12  ω    -20.00  13.00   0.50    0.05    --   47.40 -61.00  -3.00   66
 13  ω     33.00  75.00   0.50    0.05    --  105.91 -61.00  -3.00   84
 14  ω     81.00 169.00   0.50    0.05    --  105.91 125.00   0.00  176
 15  ω     33.00 117.00   0.50    0.05    --   47.40  61.00 135.00  168
 16  ω    108.00 141.00   0.50    0.05    --  105.91  61.00 135.00   66
 17  ω     90.00 173.00   0.50    0.05    --  105.91  61.00  60.00  166
 18  ω    110.00 176.00   0.50    0.05    --  105.91  45.00   0.00  132
 19  ω     99.00 177.00   0.50    0.05    --  105.91  30.00 -30.00  156
 20  ω     94.00 177.00   0.50    0.05    --  105.91  45.00-180.00  166
 21  ω    -22.00  28.00   0.50    0.05    --  -47.40  19.00 120.00  100
 22  ω     -6.00  19.00   0.50    0.05    --  -47.40  61.00 135.00   50
 23  ω    -64.00 -20.00   0.50    0.05    --  -47.40  61.00 135.00   88
 24  ω   -100.00 -70.00   0.50    0.05    -- -104.50  77.00 150.00   60
 25  ω    -61.00 -35.00   0.50    0.05    -- -104.50  61.00 135.00   52
 26  ω    -68.00 -34.00   0.50    0.05    -- -104.50  61.00 120.00   68
 27  ω    -63.00 -38.00   0.50    0.05    -- -104.50  61.00   0.00   50
 28  ω    -61.00 -33.00   0.50    0.05    -- -104.50  61.00 -30.00   56
 29  ω    -63.00 -32.00   0.50    0.05    -- -104.50  61.00-120.00   62
 30  ω   -127.00-101.00   0.50    0.05    -- -104.50 146.00   0.50   52
 31  ω    -66.00 -36.00   0.50    0.05    -- -104.50 125.00  90.00   60
 32  ω    -99.00 -54.00   0.50    0.05    -- -104.50 125.00 150.00   90
 33  ω   -108.00 -38.00   0.50    0.05    -- -104.50 112.00 126.89  140
 34  ω   -171.00-107.00   0.50    0.05    -- -104.50 -45.00 -60.00  128
 35  ω   -168.00 -88.00   0.50    0.05    -- -104.50 -61.00  -3.00  160
 36  ω   -119.00 -32.00   0.50    0.05    --  -47.40 -61.00  -3.00  174
 37  ω   -172.00-146.00   0.50    0.05    -- -104.50-125.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0486172000
_diffrn_orient_matrix_UB_12      0.0919745000
_diffrn_orient_matrix_UB_13      0.0315968000
_diffrn_orient_matrix_UB_21      0.0479772000
_diffrn_orient_matrix_UB_22      -0.0827294000
_diffrn_orient_matrix_UB_23      0.0712204000
_diffrn_orient_matrix_UB_31      0.1293199000
_diffrn_orient_matrix_UB_32      -0.0530221000
_diffrn_orient_matrix_UB_33      -0.0764780000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6905
_reflns_number_total             7655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.059
_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)+(0.0531P)²+0.5725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C3(H3), C4(H4), C35(H35), C36(H36),
 C37(H37), C38(H38), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C54(H54), C53(H53), C52(H52),
 C51(H51), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15), C18(H18),
 C19(H19)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C)
;
_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
O1 O 0.11645(7) 0.49820(6) 0.67334(5) 0.01867(17) Uani 1 1 d . . . . .
O2 O 0.49509(8) 0.69493(8) 0.79350(6) 0.0295(2) Uani 1 1 d . . . . .
O3 O 0.11588(10) 0.73880(9) 0.30003(7) 0.0403(2) Uani 1 1 d . . . . .
C1 C 0.11678(10) 0.42060(9) 0.74256(8) 0.0181(2) Uani 1 1 d . . . . .
C23 C 0.01456(10) 0.45619(10) 0.82821(8) 0.0197(2) Uani 1 1 d . . . . .
C24 C -0.07532(11) 0.57002(10) 0.84276(8) 0.0232(2) Uani 1 1 d . . . . .
H24 H -0.069001 0.621177 0.794856 0.028 Uiso 1 1 calc R U . . .
C25 C -0.17096(11) 0.60518(11) 0.92635(9) 0.0279(3) Uani 1 1 d . . . . .
H25 H -0.228510 0.680498 0.935528 0.034 Uiso 1 1 calc R U . . .
C26 C -0.18290(11) 0.52786(12) 0.99884(9) 0.0298(3) Uani 1 1 d . . . . .
H26 H -0.248692 0.552207 1.055504 0.036 Uiso 1 1 calc R U . . .
C27 C -0.09826(11) 0.41714(11) 0.98635(8) 0.0262(3) Uani 1 1 d . . . . .
H27 H -0.107986 0.366924 1.034681 0.031 Uiso 1 1 calc R U . . .
C22 C 0.00413(10) 0.37721(10) 0.90122(8) 0.0208(2) Uani 1 1 d . . . . .
C21 C 0.09859(10) 0.26449(10) 0.88460(8) 0.0196(2) Uani 1 1 d . . . . .
C28 C 0.11371(10) 0.16372(10) 0.94387(8) 0.0206(2) Uani 1 1 d . . . . .
C29 C 0.22102(10) 0.07254(10) 0.89258(8) 0.0206(2) Uani 1 1 d . . . . .
C30 C 0.28483(10) 0.11049(9) 0.79639(8) 0.0191(2) Uani 1 1 d . . . . .
C20 C 0.19659(10) 0.23434(9) 0.79962(8) 0.0184(2) Uani 1 1 d . . . . .
C2 C 0.20760(10) 0.31084(9) 0.72614(7) 0.0180(2) Uani 1 1 d . . . . .
C3 C 0.30134(10) 0.28071(9) 0.63206(8) 0.0191(2) Uani 1 1 d . . . . .
H3 H 0.350932 0.203346 0.613065 0.023 Uiso 1 1 calc R U . . .
C4 C 0.31551(10) 0.36450(9) 0.57357(8) 0.0188(2) Uani 1 1 d . . . . .
H4 H 0.371050 0.345327 0.512166 0.023 Uiso 1 1 calc R U . . .
C5 C 0.24068(10) 0.49135(9) 0.60752(8) 0.0183(2) Uani 1 1 d . . . . .
C34 C 0.29982(10) 0.02771(9) 0.71579(8) 0.0194(2) Uani 1 1 d . . . . .
C35 C 0.20662(11) 0.00736(10) 0.68575(8) 0.0228(2) Uani 1 1 d . . . . .
H35 H 0.121247 0.047836 0.715219 0.027 Uiso 1 1 calc R U . . .
C36 C 0.24384(12) -0.07538(11) 0.61014(9) 0.0267(3) Uani 1 1 d . . . . .
H36 H 0.182843 -0.089905 0.588353 0.032 Uiso 1 1 calc R U . . .
C37 C 0.37161(12) -0.13617(10) 0.56727(9) 0.0273(3) Uani 1 1 d . . . . .
H37 H 0.395061 -0.190979 0.516891 0.033 Uiso 1 1 calc R U . . .
C38 C 0.46485(11) -0.11662(10) 0.59820(8) 0.0237(2) Uani 1 1 d . . . . .
H38 H 0.550055 -0.158627 0.569758 0.028 Uiso 1 1 calc R U . . .
C33 C 0.42834(10) -0.03283(9) 0.67270(8) 0.0201(2) Uani 1 1 d . . . . .
C32 C 0.50357(10) 0.01052(9) 0.71875(8) 0.0196(2) Uani 1 1 d . . . . .
C31 C 0.42387(10) 0.09658(9) 0.78550(8) 0.0194(2) Uani 1 1 d . . . . .
C45 C 0.45840(10) 0.17100(10) 0.84358(8) 0.0215(2) Uani 1 1 d . . . . .
C46 C 0.49405(12) 0.26619(11) 0.80478(10) 0.0297(3) Uani 1 1 d . . . . .
H46 H 0.493837 0.283676 0.743384 0.036 Uiso 1 1 calc R U . . .
C47 C 0.52981(14) 0.33493(13) 0.85728(11) 0.0396(3) Uani 1 1 d . . . . .
H47 H 0.553471 0.398114 0.830831 0.048 Uiso 1 1 calc R U . . .
C48 C 0.53042(13) 0.30987(13) 0.94879(11) 0.0406(4) Uani 1 1 d . . . . .
H48 H 0.555426 0.355412 0.983523 0.049 Uiso 1 1 calc R U . . .
C49 C 0.49370(12) 0.21690(13) 0.98816(10) 0.0359(3) Uani 1 1 d . . . . .
H49 H 0.493747 0.200105 1.049698 0.043 Uiso 1 1 calc R U . . .
C50 C 0.45667(11) 0.14823(11) 0.93660(9) 0.0284(3) Uani 1 1 d . . . . .
H50 H 0.430579 0.086709 0.964240 0.034 Uiso 1 1 calc R U . . .
C39 C 0.64353(11) -0.04105(10) 0.69471(8) 0.0220(2) Uani 1 1 d . . . . .
C40 C 0.72046(12) -0.06884(11) 0.60059(9) 0.0295(3) Uani 1 1 d . . . . .
H40 H 0.684565 -0.048090 0.551980 0.035 Uiso 1 1 calc R U . . .
C41 C 0.84999(13) -0.12710(13) 0.57862(11) 0.0386(3) Uani 1 1 d . . . . .
H41 H 0.900086 -0.145066 0.515604 0.046 Uiso 1 1 calc R U . . .
C42 C 0.90470(12) -0.15850(13) 0.65033(11) 0.0391(3) Uani 1 1 d . . . . .
H42 H 0.991088 -0.198836 0.635618 0.047 Uiso 1 1 calc R U . . .
C43 C 0.83041(12) -0.12964(11) 0.74371(10) 0.0327(3) Uani 1 1 d . . . . .
H43 H 0.867289 -0.149562 0.791873 0.039 Uiso 1 1 calc R U . . .
C44 C 0.70074(11) -0.07095(10) 0.76628(9) 0.0251(2) Uani 1 1 d . . . . .
H44 H 0.651683 -0.051423 0.829409 0.030 Uiso 1 1 calc R U . . .
C54 C 0.04324(11) 0.14380(11) 1.03389(8) 0.0252(2) Uani 1 1 d . . . . .
H54 H -0.027854 0.202921 1.069908 0.030 Uiso 1 1 calc R U . . .
C53 C 0.08062(12) 0.03491(12) 1.06877(9) 0.0283(3) Uani 1 1 d . . . . .
H53 H 0.033211 0.021520 1.128264 0.034 Uiso 1 1 calc R U . . .
C52 C 0.18686(12) -0.05429(11) 1.01708(9) 0.0279(3) Uani 1 1 d . . . . .
H52 H 0.210480 -0.126435 1.042009 0.033 Uiso 1 1 calc R U . . .
C51 C 0.25835(11) -0.03552(10) 0.92746(8) 0.0243(2) Uani 1 1 d . . . . .
H51 H 0.329771 -0.094731 0.891950 0.029 Uiso 1 1 calc R U . . .
C6 C 0.30987(10) 0.54325(9) 0.65853(8) 0.0187(2) Uani 1 1 d . . . . .
C7 C 0.24378(11) 0.63209(10) 0.73109(8) 0.0237(2) Uani 1 1 d . . . . .
H7 H 0.155510 0.658907 0.750413 0.028 Uiso 1 1 calc R U . . .
C8 C 0.30774(11) 0.68082(11) 0.77469(9) 0.0264(3) Uani 1 1 d . . . . .
H8 H 0.262228 0.739623 0.823087 0.032 Uiso 1 1 calc R U . . .
C9 C 0.43985(11) 0.64215(10) 0.74639(8) 0.0224(2) Uani 1 1 d . . . . .
C11 C 0.50737(11) 0.55406(10) 0.67408(8) 0.0230(2) Uani 1 1 d . . . . .
H11 H 0.595652 0.527761 0.654459 0.028 Uiso 1 1 calc R U . . .
C12 C 0.44164(11) 0.50559(10) 0.63135(8) 0.0220(2) Uani 1 1 d . . . . .
H12 H 0.487197 0.446377 0.583292 0.026 Uiso 1 1 calc R U . . .
C10 C 0.63047(12) 0.65891(12) 0.76220(10) 0.0326(3) Uani 1 1 d . . . . .
H10A H 0.660014 0.672133 0.696351 0.049 Uiso 1 1 calc R U . . .
H10B H 0.663791 0.577268 0.770666 0.049 Uiso 1 1 calc R U . . .
H10C H 0.658685 0.703088 0.798534 0.049 Uiso 1 1 calc R U . . .
C13 C 0.20910(10) 0.56135(9) 0.52602(8) 0.0189(2) Uani 1 1 d . . . . .
C14 C 0.14816(11) 0.52241(11) 0.47164(8) 0.0238(2) Uani 1 1 d . . . . .
H14 H 0.127697 0.454258 0.485728 0.029 Uiso 1 1 calc R U . . .
C15 C 0.11801(11) 0.58369(12) 0.39744(9) 0.0281(3) Uani 1 1 d . . . . .
H15 H 0.076741 0.557111 0.362461 0.034 Uiso 1 1 calc R U . . .
C16 C 0.14937(11) 0.68548(11) 0.37483(8) 0.0271(3) Uani 1 1 d . . . . .
C18 C 0.20982(11) 0.72521(10) 0.42772(9) 0.0256(2) Uani 1 1 d . . . . .
H18 H 0.231114 0.792905 0.413205 0.031 Uiso 1 1 calc R U . . .
C19 C 0.23847(10) 0.66275(10) 0.50296(8) 0.0217(2) Uani 1 1 d . . . . .
H19 H 0.278429 0.690096 0.538602 0.026 Uiso 1 1 calc R U . . .
C17 C 0.14445(14) 0.84311(14) 0.27537(11) 0.0441(4) Uani 1 1 d . . . . .
H17A H 0.119247 0.870626 0.220722 0.066 Uiso 1 1 calc R U . . .
H17B H 0.234078 0.828118 0.261252 0.066 Uiso 1 1 calc R U . . .
H17C H 0.099392 0.901342 0.327388 0.066 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
O1 C1 1.3710(13) . ?
O1 C5 1.4617(12) . ?
O2 C9 1.3689(13) . ?
O2 C10 1.4270(15) . ?
O3 C16 1.3645(15) . ?
O3 C17 1.4152(19) . ?
C1 C23 1.4196(15) . ?
C1 C2 1.3853(15) . ?
C23 C24 1.4178(16) . ?
C23 C22 1.4263(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.3639(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.4085(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.3680(18) . ?
C27 H27 0.9300 . ?
C27 C22 1.4199(16) . ?
C22 C21 1.4285(16) . ?
C21 C28 1.4782(16) . ?
C21 C20 1.3868(15) . ?
C28 C29 1.4016(16) . ?
C28 C54 1.4006(16) . ?
C29 C30 1.5291(15) . ?
C29 C51 1.3793(16) . ?
C30 C20 1.5185(15) . ?
C30 C34 1.5165(15) . ?
C30 C31 1.5363(15) . ?
C20 C2 1.4117(15) . ?
C2 C3 1.4608(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.3324(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.5178(15) . ?
C5 C6 1.5299(14) . ?
C5 C13 1.5258(15) . ?
C34 C35 1.3835(16) . ?
C34 C33 1.3959(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.3955(17) . ?
C36 H36 0.9300 . ?
C36 C37 1.3894(18) . ?
C37 H37 0.9300 . ?
C37 C38 1.3872(17) . ?
C38 H38 0.9300 . ?
C38 C33 1.3932(15) . ?
C33 C32 1.4801(15) . ?
C32 C31 1.3500(16) . ?
C32 C39 1.4840(15) . ?
C31 C45 1.4845(15) . ?
C45 C46 1.3965(17) . ?
C45 C50 1.3952(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.3891(18) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.380(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.3889(19) . ?
C50 H50 0.9300 . ?
C39 C40 1.3962(17) . ?
C39 C44 1.3998(17) . ?
C40 H40 0.9300 . ?
C40 C41 1.3896(18) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.3913(17) . ?
C44 H44 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.3878(18) . ?
C53 H53 0.9300 . ?
C53 C52 1.3850(18) . ?
C52 H52 0.9300 . ?
C52 C51 1.3957(17) . ?
C51 H51 0.9300 . ?
C6 C7 1.3973(15) . ?
C6 C12 1.3890(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.3853(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.3919(16) . ?
C9 C11 1.3907(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.3919(16) . ?
C12 H12 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 C14 1.4011(15) . ?
C13 C19 1.3820(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.3810(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.3964(18) . ?
C16 C18 1.3854(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.3949(16) . ?
C19 H19 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C5 115.95(8) . . ?
C9 O2 C10 116.55(9) . . ?
C16 O3 C17 117.25(11) . . ?
O1 C1 C23 116.24(9) . . ?
O1 C1 C2 121.03(10) . . ?
C2 C1 C23 122.58(10) . . ?
C1 C23 C22 119.45(10) . . ?
C24 C23 C1 120.79(10) . . ?
C24 C23 C22 119.74(10) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.61(11) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.26(11) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.36(11) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C22 121.44(12) . . ?
C22 C27 H27 119.3 . . ?
C23 C22 C21 117.92(10) . . ?
C27 C22 C23 117.57(10) . . ?
C27 C22 C21 124.49(11) . . ?
C22 C21 C28 131.24(10) . . ?
C20 C21 C22 120.23(10) . . ?
C20 C21 C28 108.52(9) . . ?
C29 C28 C21 108.08(9) . . ?
C54 C28 C21 133.51(11) . . ?
C54 C28 C29 118.38(11) . . ?
C28 C29 C30 110.76(10) . . ?
C51 C29 C28 122.27(10) . . ?
C51 C29 C30 126.97(10) . . ?
C29 C30 C31 110.60(9) . . ?
C20 C30 C29 101.12(9) . . ?
C20 C30 C31 116.51(9) . . ?
C34 C30 C29 111.48(9) . . ?
C34 C30 C20 115.97(9) . . ?
C34 C30 C31 101.48(8) . . ?
C21 C20 C30 111.49(9) . . ?
C21 C20 C2 122.64(10) . . ?
C2 C20 C30 125.85(9) . . ?
C1 C2 C20 117.17(10) . . ?
C1 C2 C3 117.42(10) . . ?
C20 C2 C3 125.25(10) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.75(10) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.76(10) . . ?
C5 C4 H4 120.1 . . ?
O1 C5 C4 109.10(8) . . ?
O1 C5 C6 108.80(8) . . ?
O1 C5 C13 103.79(8) . . ?
C4 C5 C6 110.83(9) . . ?
C4 C5 C13 110.73(9) . . ?
C13 C5 C6 113.29(9) . . ?
C35 C34 C30 128.78(10) . . ?
C35 C34 C33 121.51(10) . . ?
C33 C34 C30 109.69(9) . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.39(11) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.30(11) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.24(11) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C33 118.69(11) . . ?
C33 C38 H38 120.7 . . ?
C34 C33 C32 108.56(9) . . ?
C38 C33 C34 119.85(10) . . ?
C38 C33 C32 131.57(10) . . ?
C33 C32 C39 122.72(10) . . ?
C31 C32 C33 108.95(10) . . ?
C31 C32 C39 128.26(10) . . ?
C32 C31 C30 110.88(10) . . ?
C32 C31 C45 127.36(10) . . ?
C45 C31 C30 121.76(9) . . ?
C46 C45 C31 119.68(10) . . ?
C50 C45 C31 121.66(11) . . ?
C50 C45 C46 118.66(11) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.44(13) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.34(14) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.61(12) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.52(13) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.39(13) . . ?
C49 C50 H50 119.8 . . ?
C40 C39 C32 120.99(11) . . ?
C40 C39 C44 118.27(11) . . ?
C44 C39 C32 120.57(10) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.84(12) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.18(13) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.71(12) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.45(13) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.52(12) . . ?
C43 C44 H44 119.7 . . ?
C28 C54 H54 120.4 . . ?
C53 C54 C28 119.29(11) . . ?
C53 C54 H54 120.4 . . ?
C54 C53 H53 119.2 . . ?
C52 C53 C54 121.56(11) . . ?
C52 C53 H53 119.2 . . ?
C53 C52 H52 120.1 . . ?
C53 C52 C51 119.77(11) . . ?
C51 C52 H52 120.1 . . ?
C29 C51 C52 118.71(11) . . ?
C29 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
C7 C6 C5 121.59(10) . . ?
C12 C6 C5 120.46(9) . . ?
C12 C6 C7 117.91(10) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.00(10) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.28(11) . . ?
C9 C8 H8 119.9 . . ?
O2 C9 C8 116.34(10) . . ?
O2 C9 C11 124.07(10) . . ?
C11 C9 C8 119.59(10) . . ?
C9 C11 H11 120.3 . . ?
C9 C11 C12 119.41(10) . . ?
C12 C11 H11 120.3 . . ?
C6 C12 C11 121.80(10) . . ?
C6 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C13 C5 119.46(10) . . ?
C19 C13 C5 122.56(10) . . ?
C19 C13 C14 117.98(10) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.00(11) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.13(11) . . ?
C16 C15 H15 119.9 . . ?
O3 C16 C15 115.34(11) . . ?
O3 C16 C18 124.99(12) . . ?
C18 C16 C15 119.67(11) . . ?
C16 C18 H18 120.3 . . ?
C16 C18 C19 119.38(11) . . ?
C19 C18 H18 120.3 . . ?
C13 C19 C18 121.83(11) . . ?
C13 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
O1 C1 C23 C24 -5.36(15) . . . . ?
O1 C1 C23 C22 176.11(9) . . . . ?
O1 C1 C2 C20 -176.61(9) . . . . ?
O1 C1 C2 C3 -0.90(15) . . . . ?
O1 C5 C6 C7 -30.08(14) . . . . ?
O1 C5 C6 C12 152.16(10) . . . . ?
O1 C5 C13 C14 -63.58(12) . . . . ?
O1 C5 C13 C19 116.53(10) . . . . ?
O2 C9 C11 C12 179.46(11) . . . . ?
O3 C16 C18 C19 179.71(11) . . . . ?
C1 O1 C5 C4 47.22(11) . . . . ?
C1 O1 C5 C6 -73.80(11) . . . . ?
C1 O1 C5 C13 165.30(8) . . . . ?
C1 C23 C24 C25 -177.82(11) . . . . ?
C1 C23 C22 C27 178.90(10) . . . . ?
C1 C23 C22 C21 0.17(15) . . . . ?
C1 C2 C3 C4 15.01(15) . . . . ?
C23 C1 C2 C20 -1.21(16) . . . . ?
C23 C1 C2 C3 174.50(9) . . . . ?
C23 C24 C25 C26 -1.11(18) . . . . ?
C23 C22 C21 C28 -178.84(10) . . . . ?
C23 C22 C21 C20 -0.07(16) . . . . ?
C24 C23 C22 C27 0.36(16) . . . . ?
C24 C23 C22 C21 -178.37(10) . . . . ?
C24 C25 C26 C27 0.46(19) . . . . ?
C25 C26 C27 C22 0.64(19) . . . . ?
C26 C27 C22 C23 -1.02(18) . . . . ?
C26 C27 C22 C21 177.62(11) . . . . ?
C27 C22 C21 C28 2.53(19) . . . . ?
C27 C22 C21 C20 -178.71(11) . . . . ?
C22 C23 C24 C25 0.70(17) . . . . ?
C22 C21 C28 C29 178.08(11) . . . . ?
C22 C21 C28 C54 0.1(2) . . . . ?
C22 C21 C20 C30 -179.20(9) . . . . ?
C22 C21 C20 C2 -0.69(16) . . . . ?
C21 C28 C29 C30 1.46(12) . . . . ?
C21 C28 C29 C51 -177.77(10) . . . . ?
C21 C28 C54 C53 177.03(11) . . . . ?
C21 C20 C2 C1 1.31(16) . . . . ?
C21 C20 C2 C3 -174.03(10) . . . . ?
C28 C21 C20 C30 -0.18(12) . . . . ?
C28 C21 C20 C2 178.33(9) . . . . ?
C28 C29 C30 C20 -1.48(11) . . . . ?
C28 C29 C30 C34 -125.32(10) . . . . ?
C28 C29 C30 C31 122.57(10) . . . . ?
C28 C29 C51 C52 -0.24(17) . . . . ?
C28 C54 C53 C52 0.71(19) . . . . ?
C29 C28 C54 C53 -0.76(17) . . . . ?
C29 C30 C20 C21 0.98(11) . . . . ?
C29 C30 C20 C2 -177.48(10) . . . . ?
C29 C30 C34 C35 66.40(14) . . . . ?
C29 C30 C34 C33 -112.21(10) . . . . ?
C29 C30 C31 C32 111.66(11) . . . . ?
C29 C30 C31 C45 -68.13(13) . . . . ?
C30 C29 C51 C52 -179.34(11) . . . . ?
C30 C20 C2 C1 179.60(10) . . . . ?
C30 C20 C2 C3 4.26(17) . . . . ?
C30 C34 C35 C36 -178.87(11) . . . . ?
C30 C34 C33 C38 178.16(10) . . . . ?
C30 C34 C33 C32 -2.78(12) . . . . ?
C30 C31 C45 C46 -100.17(13) . . . . ?
C30 C31 C45 C50 80.04(14) . . . . ?
C20 C21 C28 C29 -0.80(12) . . . . ?
C20 C21 C28 C54 -178.75(12) . . . . ?
C20 C30 C34 C35 -48.58(15) . . . . ?
C20 C30 C34 C33 132.81(10) . . . . ?
C20 C30 C31 C32 -133.64(10) . . . . ?
C20 C30 C31 C45 46.57(14) . . . . ?
C20 C2 C3 C4 -169.67(10) . . . . ?
C2 C1 C23 C24 179.02(10) . . . . ?
C2 C1 C23 C22 0.50(16) . . . . ?
C2 C3 C4 C5 4.18(15) . . . . ?
C3 C4 C5 O1 -34.02(13) . . . . ?
C3 C4 C5 C6 85.76(12) . . . . ?
C3 C4 C5 C13 -147.65(10) . . . . ?
C4 C5 C6 C7 -150.04(10) . . . . ?
C4 C5 C6 C12 32.20(14) . . . . ?
C4 C5 C13 C14 53.37(13) . . . . ?
C4 C5 C13 C19 -126.52(11) . . . . ?
C5 O1 C1 C23 152.43(9) . . . . ?
C5 O1 C1 C2 -31.89(13) . . . . ?
C5 C6 C7 C8 -177.98(10) . . . . ?
C5 C6 C12 C11 177.66(10) . . . . ?
C5 C13 C14 C15 179.91(10) . . . . ?
C5 C13 C19 C18 179.48(10) . . . . ?
C34 C30 C20 C21 121.70(10) . . . . ?
C34 C30 C20 C2 -56.76(14) . . . . ?
C34 C30 C31 C32 -6.73(12) . . . . ?
C34 C30 C31 C45 173.48(10) . . . . ?
C34 C35 C36 C37 0.65(17) . . . . ?
C34 C33 C32 C31 -1.69(13) . . . . ?
C34 C33 C32 C39 175.56(10) . . . . ?
C35 C34 C33 C38 -0.56(16) . . . . ?
C35 C34 C33 C32 178.49(10) . . . . ?
C35 C36 C37 C38 0.09(18) . . . . ?
C36 C37 C38 C33 -1.06(18) . . . . ?
C37 C38 C33 C34 1.29(16) . . . . ?
C37 C38 C33 C32 -177.52(11) . . . . ?
C38 C33 C32 C31 177.22(11) . . . . ?
C38 C33 C32 C39 -5.54(18) . . . . ?
C33 C34 C35 C36 -0.41(17) . . . . ?
C33 C32 C31 C30 5.43(12) . . . . ?
C33 C32 C31 C45 -174.80(10) . . . . ?
C33 C32 C39 C40 43.79(16) . . . . ?
C33 C32 C39 C44 -131.48(12) . . . . ?
C32 C31 C45 C46 80.08(15) . . . . ?
C32 C31 C45 C50 -99.71(14) . . . . ?
C32 C39 C40 C41 -173.89(12) . . . . ?
C32 C39 C44 C43 173.69(11) . . . . ?
C31 C30 C20 C21 -118.95(10) . . . . ?
C31 C30 C20 C2 62.60(14) . . . . ?
C31 C30 C34 C35 -175.85(11) . . . . ?
C31 C30 C34 C33 5.55(11) . . . . ?
C31 C32 C39 C40 -139.53(13) . . . . ?
C31 C32 C39 C44 45.20(17) . . . . ?
C31 C45 C46 C47 -178.33(11) . . . . ?
C31 C45 C50 C49 177.75(11) . . . . ?
C45 C46 C47 C48 -0.1(2) . . . . ?
C46 C45 C50 C49 -2.04(17) . . . . ?
C46 C47 C48 C49 -0.8(2) . . . . ?
C47 C48 C49 C50 0.2(2) . . . . ?
C48 C49 C50 C45 1.21(19) . . . . ?
C50 C45 C46 C47 1.47(18) . . . . ?
C39 C32 C31 C30 -171.61(10) . . . . ?
C39 C32 C31 C45 8.16(19) . . . . ?
C39 C40 C41 C42 0.0(2) . . . . ?
C40 C39 C44 C43 -1.71(17) . . . . ?
C40 C41 C42 C43 -1.3(2) . . . . ?
C41 C42 C43 C44 1.0(2) . . . . ?
C42 C43 C44 C39 0.47(19) . . . . ?
C44 C39 C40 C41 1.48(18) . . . . ?
C54 C28 C29 C30 179.77(10) . . . . ?
C54 C28 C29 C51 0.54(17) . . . . ?
C54 C53 C52 C51 -0.40(19) . . . . ?
C53 C52 C51 C29 0.16(18) . . . . ?
C51 C29 C30 C20 177.70(11) . . . . ?
C51 C29 C30 C34 53.86(15) . . . . ?
C51 C29 C30 C31 -58.25(15) . . . . ?
C6 C5 C13 C14 178.59(9) . . . . ?
C6 C5 C13 C19 -1.30(14) . . . . ?
C6 C7 C8 C9 0.31(19) . . . . ?
C7 C6 C12 C11 -0.18(17) . . . . ?
C7 C8 C9 O2 -179.82(11) . . . . ?
C7 C8 C9 C11 -0.11(18) . . . . ?
C8 C9 C11 C12 -0.23(18) . . . . ?
C9 C11 C12 C6 0.38(18) . . . . ?
C12 C6 C7 C8 -0.16(17) . . . . ?
C10 O2 C9 C8 -177.57(11) . . . . ?
C10 O2 C9 C11 2.73(17) . . . . ?
C13 C5 C6 C7 84.79(12) . . . . ?
C13 C5 C6 C12 -92.97(12) . . . . ?
C13 C14 C15 C16 0.69(18) . . . . ?
C14 C13 C19 C18 -0.41(16) . . . . ?
C14 C15 C16 O3 179.67(11) . . . . ?
C14 C15 C16 C18 -0.58(18) . . . . ?
C15 C16 C18 C19 -0.01(17) . . . . ?
C16 C18 C19 C13 0.52(17) . . . . ?
C19 C13 C14 C15 -0.19(17) . . . . ?
C17 O3 C16 C15 179.23(12) . . . . ?
C17 O3 C16 C18 -0.50(18) . . . . ?

_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 1.916
_oxdiff_exptl_absorpt_empirical_full_min 0.589
