# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tx5443
_database_code_depnum_ccdc_archive 'CCDC 2104394'
loop_
_audit_author_name
_audit_author_address
'Jianlei Han'
;The National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H32 O4'
_chemical_formula_sum            'C50 H32 O4'
_chemical_formula_weight         696.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   6.95280(10)
_cell_length_b                   13.30690(10)
_cell_length_c                   37.0562(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.9510(10)
_cell_angle_gamma                90
_cell_volume                     3426.46(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26424
_cell_measurement_temperature    169.97(11)
_cell_measurement_theta_max      75.0330
_cell_measurement_theta_min      2.3780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            53442
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.215
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.97(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  25.00   0.50    0.10    --  -47.57  35.00-168.00  122
  2  ω   -112.00 -71.00   0.50    0.10    --  -47.57 -35.00  34.00   82
  3  ω     44.00  79.00   0.50    0.10    --   47.57  35.00-168.00   70
  4  ω    -24.00  11.00   0.50    0.10    --   47.57 -35.00  34.00   70
  5  ω   -151.00-126.00   0.50    0.30    --  -99.00 -35.00  34.00   50
  6  ω     91.00 152.00   0.50    0.30    --  103.25  35.00-168.00  122
  7  ω    -22.00  28.00   0.50    0.10    --  -47.57  19.00 -30.00  100
  8  ω   -118.00 -74.00   0.50    0.10    --  -47.57-125.00-180.00   88
  9  ω   -118.00 -92.00   0.50    0.10    --  -47.57-125.00   0.00   52
 10  ω    -68.00 -33.00   0.50    0.10    --  -47.57 -57.00 -90.00   70
 11  ω    -76.00 -36.00   0.50    0.10    --  -47.57 -19.00 -90.00   80
 12  ω     35.00 108.00   0.50    0.10    --   47.57  77.00-120.00  146
 13  ω     34.00 119.00   0.50    0.10    --   47.57  57.00 -30.00  170
 14  ω   -117.00 -79.00   0.50    0.30    --  -99.00 -71.00 -16.72   76
 15  ω   -156.00-130.00   0.50    0.30    --  -99.00 -78.00 -26.30   52
 16  ω   -106.00 -79.00   0.50    0.30    --  -99.00 -70.00   3.01   54
 17  ω   -142.00 -80.00   0.50    0.30    --  -99.00 -68.00 -92.64  124
 18  ω   -166.00-129.00   0.50    0.30    --  -99.00 -77.00   0.00   74
 19  ω   -167.00 -76.00   0.50    0.30    --  -99.00 -77.00 -60.00  182
 20  ω   -107.00 -62.00   0.50    0.30    --  -99.00 125.00-120.00   90
 21  ω   -106.00 -79.00   0.50    0.30    --  -99.00 -72.00 -80.24   54
 22  ω    -61.00 -26.00   0.50    0.30    --  -99.00  61.00  60.00   70
 23  ω   -101.00 -75.00   0.50    0.30    --  -99.00 -79.00 -42.98   52
 24  ω   -100.00 -75.00   0.50    0.30    --  -99.00 -80.00  -8.53   50
 25  ω   -103.00 -77.00   0.50    0.30    --  -99.00 -74.00 -90.55   52
 26  ω   -102.00 -75.00   0.50    0.30    --  -99.00 -80.00 -73.44   54
 27  ω    -68.00 -27.00   0.50    0.30    --  -99.00  61.00 -90.00   82
 28  ω   -160.00-115.00   0.50    0.30    --  -99.00 -50.00 -58.32   90
 29  ω   -167.00-125.00   0.50    0.30    --  -99.00 -55.00-111.92   84
 30  ω   -101.00 -76.00   0.50    0.30    --  -99.00 -78.00 -26.30   50
 31  ω    -68.00 -43.00   0.50    0.30    --  -99.00  61.00 -60.00   50
 32  ω   -121.00 -76.00   0.50    0.30    --  -99.00 -77.00   0.00   90
 33  ω    -66.00 -30.00   0.50    0.30    --  -99.00  61.00 -30.00   72
 34  ω   -147.00 -79.00   0.50    0.30    --  -99.00 -70.00-101.94  136
 35  ω   -109.00 -26.00   0.50    0.30    --  -99.00 125.00-150.00  166
 36  ω   -111.00 -84.00   0.50    0.30    --  -99.00 -55.00 -61.55   54
 37  ω    -59.00 -26.00   0.50    0.30    --  -99.00 125.00-120.00   66
 38  ω    -67.00 -27.00   0.50    0.30    --  -99.00  61.00  30.00   80
 39  ω   -104.00 -75.00   0.50    0.30    --  -99.00 -80.00 -51.27   58
 40  ω   -103.00 -77.00   0.50    0.30    --  -99.00 -74.00 -72.41   52
 41  ω   -158.00-126.00   0.50    0.30    --  -99.00 -80.00  -8.53   64
 42  ω   -109.00 -83.00   0.50    0.30    --  -99.00 -60.00 -38.95   52
 43  ω   -108.00 -82.00   0.50    0.30    --  -99.00 -61.00 -60.00   52
 44  ω    -60.00 -34.00   0.50    0.30    --  -99.00  61.00   0.00   52
 45  ω   -110.00 -85.00   0.50    0.30    --  -99.00 -50.00 -58.32   50
 46  ω   -102.00 -76.00   0.50    0.30    --  -99.00 -77.00 -30.00   52
 47  ω   -113.00 -86.00   0.50    0.30    --  -99.00 -46.00 -42.04   54
 48  ω   -143.00 -82.00   0.50    0.30    --  -99.00 -61.00   0.00  122
 49  ω     32.00  74.00   0.50    0.30    --  103.25 -61.00  30.00   84
 50  ω     36.00  75.00   0.50    0.30    --  103.25 -61.00 150.00   78
 51  ω     39.00  66.00   0.50    0.30    --  103.25 -61.00  60.00   54
 52  ω     74.00 168.00   0.50    0.30    --  103.25   0.00-180.00  188
 53  ω     37.00  63.00   0.50    0.30    --  103.25   0.00-180.00   52
 54  ω     31.00  74.00   0.50    0.30    --  103.25 -61.00  90.00   86
 55  ω     32.00  75.00   0.50    0.30    --  103.25 -61.00 120.00   86
 56  ω     82.00 108.00   0.50    0.30    --  103.25-125.00-120.00   52
 57  ω     32.00  57.00   0.50    0.30    --  103.25-125.00-120.00   50
;
_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      0.1164585000
_diffrn_orient_matrix_UB_12      0.0197650000
_diffrn_orient_matrix_UB_13      -0.0338863000
_diffrn_orient_matrix_UB_21      -0.1623760000
_diffrn_orient_matrix_UB_22      -0.0473602000
_diffrn_orient_matrix_UB_23      -0.0237096000
_diffrn_orient_matrix_UB_31      -0.0961419000
_diffrn_orient_matrix_UB_32      0.1037888000
_diffrn_orient_matrix_UB_33      -0.0043599000
_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         0.854
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                12664
_reflns_number_total             13331
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 5493 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13331
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.4710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C32(H32A,H32B), C33(H33A,H33B), C24A(H24C,
 H24D), C25A(H25C,H25D), C32A(H32C,H32D), C33A(H33C,H33D)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C20(H20), C21(H21), C23(H23), C27(H27), C28(H28), C31(H31), C36(H36), C37(H37),
  C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47),
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A),
 C12A(H12A), C13A(H13A), C20A(H20A), C21A(H21A), C23A(H23A), C27A(H27A),
 C28A(H28A), C31A(H31A), C36A(H36A), C37A(H37A), C39A(H39A), C40A(H40A),
 C42A(H42A), C43A(H43A), C44A(H44A), C46A(H46A), C47A(H47A)
;
_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 0.2690(3) 0.53307(15) 0.05764(5) 0.0490(5) Uani 1 1 d . . . . .
O2 O 0.0685(2) 0.63036(12) 0.08864(4) 0.0363(4) Uani 1 1 d . . . . .
O3 O -0.1338(2) 0.88289(14) 0.12387(4) 0.0379(4) Uani 1 1 d . . . . .
O4 O -0.4246(2) 0.87080(16) 0.14832(5) 0.0458(4) Uani 1 1 d . . . . .
C1 C 0.1446(3) 0.46777(16) 0.11177(6) 0.0292(4) Uani 1 1 d . . . . .
C2 C 0.1420(3) 0.36861(17) 0.09932(6) 0.0319(5) Uani 1 1 d . . . . .
H2 H 0.158871 0.356013 0.074949 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1150(3) 0.28932(17) 0.12239(7) 0.0335(5) Uani 1 1 d . . . . .
H3 H 0.109786 0.224226 0.113274 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0955(3) 0.30513(17) 0.15917(6) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.0674(3) 0.22412(17) 0.18390(7) 0.0360(5) Uani 1 1 d . . . . .
H5 H 0.056113 0.158987 0.174977 0.043 Uiso 1 1 calc R U . . .
C6 C 0.0569(3) 0.2395(2) 0.21952(7) 0.0403(6) Uani 1 1 d . . . . .
H6 H 0.039387 0.184928 0.234732 0.048 Uiso 1 1 calc R U . . .
C7 C 0.0722(3) 0.33873(19) 0.23467(7) 0.0357(5) Uani 1 1 d . . . . .
C8 C 0.0668(4) 0.3570(2) 0.27164(7) 0.0476(6) Uani 1 1 d . . . . .
H8 H 0.054824 0.303257 0.287438 0.057 Uiso 1 1 calc R U . . .
C9 C 0.0789(4) 0.4536(3) 0.28531(7) 0.0502(7) Uani 1 1 d . . . . .
H9 H 0.073828 0.464100 0.310066 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0987(4) 0.5349(2) 0.26223(7) 0.0424(6) Uani 1 1 d . . . . .
H10 H 0.107217 0.599543 0.271657 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1059(3) 0.52028(18) 0.22518(7) 0.0347(5) Uani 1 1 d . . . . .
C12 C 0.1279(3) 0.60199(18) 0.20036(7) 0.0348(5) Uani 1 1 d . . . . .
H12 H 0.134748 0.667224 0.209319 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1389(3) 0.58731(17) 0.16463(6) 0.0318(5) Uani 1 1 d . . . . .
H13 H 0.154166 0.642566 0.149632 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1278(3) 0.48789(16) 0.14880(6) 0.0271(4) Uani 1 1 d . . . . .
C15 C 0.1054(3) 0.40526(16) 0.17292(6) 0.0271(4) Uani 1 1 d . . . . .
C16 C 0.0944(3) 0.42137(17) 0.21067(6) 0.0305(5) Uani 1 1 d . . . . .
C17 C 0.1721(3) 0.54500(17) 0.08337(6) 0.0320(5) Uani 1 1 d . . . . .
C18 C 0.0969(3) 0.70959(17) 0.06395(6) 0.0328(5) Uani 1 1 d . . . . .
C19 C 0.0123(4) 0.70547(18) 0.02955(6) 0.0351(5) Uani 1 1 d . . . . .
C20 C 0.0588(3) 0.78492(19) 0.00673(7) 0.0374(5) Uani 1 1 d . . . . .
H20 H 0.029039 0.779944 -0.017865 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1478(3) 0.8704(2) 0.02000(7) 0.0383(5) Uani 1 1 d . . . . .
H21 H 0.179758 0.921491 0.004145 0.046 Uiso 1 1 calc R U . . .
C22 C 0.1906(3) 0.88158(19) 0.05670(7) 0.0379(5) Uani 1 1 d . . . . .
C23 C 0.1839(3) 0.79493(19) 0.07787(7) 0.0355(5) Uani 1 1 d . . . . .
H23 H 0.237709 0.794793 0.101193 0.043 Uiso 1 1 calc R U . . .
C24 C -0.1555(4) 0.63742(19) 0.02000(7) 0.0439(6) Uani 1 1 d . . . . .
H24A H -0.157765 0.582839 0.037331 0.053 Uiso 1 1 calc R U . . .
H24B H -0.136636 0.608345 -0.003619 0.053 Uiso 1 1 calc R U . . .
C25 C -0.3546(4) 0.6925(2) 0.01954(8) 0.0492(7) Uani 1 1 d . . . . .
H25A H -0.400619 0.700714 -0.005294 0.059 Uiso 1 1 calc R U . . .
H25B H -0.446769 0.650970 0.031764 0.059 Uiso 1 1 calc R U . . .
C26 C -0.3448(3) 0.79422(19) 0.03749(6) 0.0354(5) Uani 1 1 d . . . . .
C27 C -0.3333(3) 0.8828(2) 0.01761(6) 0.0363(5) Uani 1 1 d . . . . .
H27 H -0.385360 0.885033 -0.005829 0.044 Uiso 1 1 calc R U . . .
C28 C -0.2453(3) 0.96771(19) 0.03225(6) 0.0368(5) Uani 1 1 d . . . . .
H28 H -0.239853 1.026099 0.018533 0.044 Uiso 1 1 calc R U . . .
C29 C -0.1649(3) 0.96690(17) 0.06719(6) 0.0347(5) Uani 1 1 d . . . . .
C30 C -0.2148(3) 0.88542(18) 0.08846(6) 0.0323(5) Uani 1 1 d . . . . .
C31 C -0.3015(3) 0.80016(19) 0.07446(6) 0.0345(5) Uani 1 1 d . . . . .
H31 H -0.330872 0.746903 0.089563 0.041 Uiso 1 1 calc R U . . .
C32 C -0.0004(4) 1.03487(19) 0.07835(7) 0.0448(6) Uani 1 1 d . . . . .
H32A H -0.013690 1.054088 0.103397 0.054 Uiso 1 1 calc R U . . .
H32B H -0.007356 1.095559 0.063870 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2040(4) 0.9841(2) 0.07395(8) 0.0491(6) Uani 1 1 d . . . . .
H33A H 0.282223 1.027308 0.059298 0.059 Uiso 1 1 calc R U . . .
H33B H 0.267820 0.978050 0.097540 0.059 Uiso 1 1 calc R U . . .
C34 C -0.2526(3) 0.87342(18) 0.15196(6) 0.0328(5) Uani 1 1 d . . . . .
C35 C -0.1376(3) 0.86887(17) 0.18669(6) 0.0324(5) Uani 1 1 d . . . . .
C36 C 0.0430(4) 0.9150(2) 0.18849(7) 0.0415(6) Uani 1 1 d . . . . .
H36 H 0.088957 0.945986 0.168011 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1543(4) 0.9154(2) 0.21995(8) 0.0444(6) Uani 1 1 d . . . . .
H37 H 0.272074 0.948672 0.220697 0.053 Uiso 1 1 calc R U . . .
C38 C 0.0922(3) 0.86662(19) 0.25058(7) 0.0376(5) Uani 1 1 d . . . . .
C39 C 0.2081(4) 0.8632(2) 0.28359(8) 0.0462(6) Uani 1 1 d . . . . .
H39 H 0.325720 0.896539 0.284749 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1499(4) 0.8130(2) 0.31267(8) 0.0500(7) Uani 1 1 d . . . . .
H40 H 0.228731 0.811841 0.333448 0.060 Uiso 1 1 calc R U . . .
C41 C -0.0318(4) 0.7609(2) 0.31247(7) 0.0430(6) Uani 1 1 d . . . . .
C42 C -0.0963(5) 0.7083(2) 0.34216(8) 0.0595(8) Uani 1 1 d . . . . .
H42 H -0.018813 0.705213 0.363098 0.071 Uiso 1 1 calc R U . . .
C43 C -0.2715(6) 0.6607(3) 0.34127(8) 0.0640(9) Uani 1 1 d . . . . .
H43 H -0.311199 0.626483 0.361589 0.077 Uiso 1 1 calc R U . . .
C44 C -0.3900(5) 0.6630(2) 0.31040(7) 0.0518(7) Uani 1 1 d . . . . .
H44 H -0.508159 0.630223 0.310017 0.062 Uiso 1 1 calc R U . . .
C45 C -0.3311(4) 0.71489(18) 0.27983(6) 0.0365(5) Uani 1 1 d . . . . .
C46 C -0.4475(3) 0.71946(18) 0.24734(6) 0.0352(5) Uani 1 1 d . . . . .
H46 H -0.566196 0.687189 0.246557 0.042 Uiso 1 1 calc R U . . .
C47 C -0.3909(3) 0.76898(17) 0.21779(6) 0.0315(5) Uani 1 1 d . . . . .
H47 H -0.471738 0.770271 0.197269 0.038 Uiso 1 1 calc R U . . .
C48 C -0.2085(3) 0.81988(16) 0.21726(6) 0.0292(4) Uani 1 1 d . . . . .
C49 C -0.0888(3) 0.81693(17) 0.24942(6) 0.0300(4) Uani 1 1 d . . . . .
C50 C -0.1506(4) 0.76454(17) 0.28044(6) 0.0336(5) Uani 1 1 d . . . . .
O1A O 0.4085(3) 0.10416(14) 0.26005(5) 0.0456(4) Uani 1 1 d . . . . .
O2A O 0.5529(2) 0.20116(12) 0.30276(4) 0.0345(3) Uani 1 1 d . . . . .
O3A O 0.6681(2) 0.31825(13) 0.40283(5) 0.0407(4) Uani 1 1 d . . . . .
O4A O 0.9358(3) 0.40532(16) 0.41526(8) 0.0680(7) Uani 1 1 d . . . . .
C1A C 0.5439(3) 0.26253(17) 0.24305(6) 0.0300(4) Uani 1 1 d . . . . .
C2A C 0.5684(3) 0.35965(18) 0.25709(6) 0.0328(5) Uani 1 1 d . . . . .
H2A H 0.563859 0.369641 0.281883 0.039 Uiso 1 1 calc R U . . .
C3A C 0.5992(3) 0.44062(17) 0.23483(7) 0.0335(5) Uani 1 1 d . . . . .
H3A H 0.613968 0.504405 0.244797 0.040 Uiso 1 1 calc R U . . .
C4A C 0.6083(3) 0.42820(16) 0.19757(6) 0.0288(4) Uani 1 1 d . . . . .
C5A C 0.6369(3) 0.51171(17) 0.17357(7) 0.0348(5) Uani 1 1 d . . . . .
H5A H 0.648890 0.576124 0.183118 0.042 Uiso 1 1 calc R U . . .
C6A C 0.6466(3) 0.49871(18) 0.13777(7) 0.0361(5) Uani 1 1 d . . . . .
H6A H 0.663460 0.554354 0.123027 0.043 Uiso 1 1 calc R U . . .
C7A C 0.6315(3) 0.40069(18) 0.12177(6) 0.0329(5) Uani 1 1 d . . . . .
C8A C 0.6420(3) 0.3856(2) 0.08454(7) 0.0393(5) Uani 1 1 d . . . . .
H8A H 0.658385 0.440453 0.069411 0.047 Uiso 1 1 calc R U . . .
C9A C 0.6284(3) 0.2904(2) 0.06997(7) 0.0410(6) Uani 1 1 d . . . . .
H9A H 0.636859 0.281742 0.045172 0.049 Uiso 1 1 calc R U . . .
C10A C 0.6023(3) 0.2079(2) 0.09187(7) 0.0379(5) Uani 1 1 d . . . . .
H10A H 0.593403 0.144152 0.081645 0.046 Uiso 1 1 calc R U . . .
C11A C 0.5892(3) 0.21899(18) 0.12919(6) 0.0310(5) Uani 1 1 d . . . . .
C12A C 0.5622(3) 0.13592(18) 0.15290(7) 0.0348(5) Uani 1 1 d . . . . .
H12A H 0.554567 0.071551 0.143175 0.042 Uiso 1 1 calc R U . . .
C13A C 0.5473(3) 0.14735(17) 0.18886(6) 0.0327(5) Uani 1 1 d . . . . .
H13A H 0.529752 0.090999 0.203223 0.039 Uiso 1 1 calc R U . . .
C14A C 0.5580(3) 0.24556(16) 0.20550(6) 0.0282(4) Uani 1 1 d . . . . .
C15A C 0.5903(3) 0.32937(16) 0.18263(6) 0.0271(4) Uani 1 1 d . . . . .
C16A C 0.6041(3) 0.31639(17) 0.14466(6) 0.0284(4) Uani 1 1 d . . . . .
C17A C 0.4935(3) 0.18041(18) 0.26781(6) 0.0335(5) Uani 1 1 d . . . . .
C18A C 0.5193(3) 0.12676(17) 0.32876(6) 0.0312(5) Uani 1 1 d . . . . .
C19A C 0.6169(3) 0.03585(18) 0.32721(6) 0.0332(5) Uani 1 1 d . . . . .
C20A C 0.5703(4) -0.0348(2) 0.35341(7) 0.0387(5) Uani 1 1 d . . . . .
H20A H 0.609521 -0.101167 0.350784 0.046 Uiso 1 1 calc R U . . .
C21A C 0.4669(4) -0.0079(2) 0.38323(7) 0.0423(6) Uani 1 1 d . . . . .
H21A H 0.436061 -0.056486 0.400137 0.051 Uiso 1 1 calc R U . . .
C22A C 0.4088(3) 0.0909(2) 0.38809(6) 0.0399(6) Uani 1 1 d . . . . .
C23A C 0.4186(3) 0.1557(2) 0.35847(6) 0.0348(5) Uani 1 1 d . . . . .
H23A H 0.357541 0.217811 0.358819 0.042 Uiso 1 1 calc R U . . .
C24A C 0.7959(4) 0.0232(2) 0.30575(7) 0.0401(5) Uani 1 1 d . . . . .
H24C H 0.768946 0.044648 0.281078 0.048 Uiso 1 1 calc R U . . .
H24D H 0.830439 -0.047399 0.305243 0.048 Uiso 1 1 calc R U . . .
C25A C 0.9705(4) 0.0852(2) 0.32196(8) 0.0516(7) Uani 1 1 d . . . . .
H25C H 1.086449 0.044945 0.320903 0.062 Uiso 1 1 calc R U . . .
H25D H 0.988349 0.144707 0.307311 0.062 Uiso 1 1 calc R U . . .
C26A C 0.9424(3) 0.1167(2) 0.36049(8) 0.0427(6) Uani 1 1 d . . . . .
C27A C 0.9457(4) 0.0470(2) 0.38828(8) 0.0462(6) Uani 1 1 d . . . . .
H27A H 1.015321 -0.012149 0.385997 0.055 Uiso 1 1 calc R U . . .
C28A C 0.8462(4) 0.0646(2) 0.41948(8) 0.0441(6) Uani 1 1 d . . . . .
H28A H 0.849036 0.016573 0.437729 0.053 Uiso 1 1 calc R U . . .
C29A C 0.7417(3) 0.1532(2) 0.42394(6) 0.0384(5) Uani 1 1 d . . . . .
C30A C 0.7753(3) 0.22856(18) 0.39920(7) 0.0360(5) Uani 1 1 d . . . . .
C31A C 0.8719(3) 0.21253(19) 0.36775(7) 0.0382(5) Uani 1 1 d . . . . .
H31A H 0.889786 0.264962 0.351611 0.046 Uiso 1 1 calc R U . . .
C32A C 0.5688(4) 0.1551(2) 0.44745(7) 0.0449(6) Uani 1 1 d . . . . .
H32C H 0.560549 0.220310 0.458977 0.054 Uiso 1 1 calc R U . . .
H32D H 0.584918 0.104822 0.466271 0.054 Uiso 1 1 calc R U . . .
C33A C 0.3753(4) 0.1338(3) 0.42506(7) 0.0513(7) Uani 1 1 d . . . . .
H33C H 0.297621 0.087083 0.438397 0.062 Uiso 1 1 calc R U . . .
H33D H 0.303568 0.196032 0.422395 0.062 Uiso 1 1 calc R U . . .
C34A C 0.7626(3) 0.40211(19) 0.41248(7) 0.0384(5) Uani 1 1 d . . . . .
C35A C 0.6277(3) 0.48751(17) 0.41822(6) 0.0337(5) Uani 1 1 d . . . . .
C36A C 0.4470(4) 0.48639(19) 0.40028(7) 0.0391(5) Uani 1 1 d . . . . .
H36A H 0.412432 0.431833 0.385773 0.047 Uiso 1 1 calc R U . . .
C37A C 0.3194(4) 0.5649(2) 0.40381(7) 0.0412(6) Uani 1 1 d . . . . .
H37A H 0.200248 0.562473 0.391663 0.049 Uiso 1 1 calc R U . . .
C38A C 0.3666(4) 0.64775(19) 0.42527(6) 0.0364(5) Uani 1 1 d . . . . .
C39A C 0.2373(4) 0.7313(2) 0.42995(7) 0.0429(6) Uani 1 1 d . . . . .
H39A H 0.117747 0.730590 0.417911 0.051 Uiso 1 1 calc R U . . .
C40A C 0.2838(4) 0.8096(2) 0.45100(7) 0.0443(6) Uani 1 1 d . . . . .
H40A H 0.196599 0.862054 0.453172 0.053 Uiso 1 1 calc R U . . .
C41A C 0.4647(4) 0.8144(2) 0.47023(6) 0.0411(5) Uani 1 1 d . . . . .
C42A C 0.5150(5) 0.8953(2) 0.49304(7) 0.0502(7) Uani 1 1 d . . . . .
H42A H 0.430231 0.948804 0.495204 0.060 Uiso 1 1 calc R U . . .
C43A C 0.6878(5) 0.8963(2) 0.51222(8) 0.0568(8) Uani 1 1 d . . . . .
H43A H 0.719156 0.950904 0.526939 0.068 Uiso 1 1 calc R U . . .
C44A C 0.8150(4) 0.8173(3) 0.50985(8) 0.0527(7) Uani 1 1 d . . . . .
H44A H 0.930425 0.818842 0.523287 0.063 Uiso 1 1 calc R U . . .
C45A C 0.7727(4) 0.7348(2) 0.48746(6) 0.0400(6) Uani 1 1 d . . . . .
C46A C 0.8977(4) 0.6502(2) 0.48494(7) 0.0443(6) Uani 1 1 d . . . . .
H46A H 1.011283 0.648987 0.498925 0.053 Uiso 1 1 calc R U . . .
C47A C 0.8560(4) 0.5720(2) 0.46293(7) 0.0392(5) Uani 1 1 d . . . . .
H47A H 0.942739 0.519015 0.461793 0.047 Uiso 1 1 calc R U . . .
C48A C 0.6807(3) 0.56848(18) 0.44110(6) 0.0328(5) Uani 1 1 d . . . . .
C49A C 0.5484(3) 0.64995(18) 0.44432(6) 0.0325(5) Uani 1 1 d . . . . .
C50A C 0.5959(4) 0.73342(18) 0.46711(6) 0.0356(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.197(3) . ?
O2 C17 1.363(3) . ?
O2 C18 1.414(3) . ?
O3 C30 1.410(3) . ?
O3 C34 1.356(3) . ?
O4 C34 1.200(3) . ?
C1 C2 1.398(3) . ?
C1 C14 1.407(3) . ?
C1 C17 1.488(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C4 C5 1.432(3) . ?
C4 C15 1.427(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.340(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.437(4) . ?
C7 C8 1.393(4) . ?
C7 C16 1.426(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(4) . ?
C11 C12 1.436(4) . ?
C11 C16 1.423(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.343(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.448(3) . ?
C14 C15 1.429(3) . ?
C15 C16 1.420(3) . ?
C18 C19 1.387(3) . ?
C18 C23 1.379(4) . ?
C19 C20 1.399(3) . ?
C19 C24 1.509(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(4) . ?
C22 C23 1.396(3) . ?
C22 C33 1.508(4) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.566(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.509(4) . ?
C26 C27 1.394(4) . ?
C26 C31 1.395(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(3) . ?
C29 C30 1.391(3) . ?
C29 C32 1.505(4) . ?
C30 C31 1.378(3) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.587(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.493(3) . ?
C35 C36 1.397(3) . ?
C35 C48 1.411(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(4) . ?
C38 C39 1.443(4) . ?
C38 C49 1.421(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.342(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.441(4) . ?
C41 C42 1.392(4) . ?
C41 C50 1.424(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.372(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.400(4) . ?
C45 C46 1.429(3) . ?
C45 C50 1.418(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.348(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.439(3) . ?
C48 C49 1.431(3) . ?
C49 C50 1.423(3) . ?
O1A C17A 1.204(3) . ?
O2A C17A 1.374(3) . ?
O2A C18A 1.406(3) . ?
O3A C30A 1.416(3) . ?
O3A C34A 1.337(3) . ?
O4A C34A 1.206(3) . ?
C1A C2A 1.401(3) . ?
C1A C14A 1.416(3) . ?
C1A C17A 1.477(3) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.378(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.394(3) . ?
C4A C5A 1.441(3) . ?
C4A C15A 1.431(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.342(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.435(4) . ?
C7A C8A 1.398(3) . ?
C7A C16A 1.423(3) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.378(4) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.381(4) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.397(3) . ?
C11A C12A 1.428(3) . ?
C11A C16A 1.420(3) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.349(3) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.446(3) . ?
C14A C15A 1.423(3) . ?
C15A C16A 1.424(3) . ?
C18A C19A 1.389(3) . ?
C18A C23A 1.379(3) . ?
C19A C20A 1.398(3) . ?
C19A C24A 1.509(3) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.386(4) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.389(4) . ?
C22A C23A 1.399(4) . ?
C22A C33A 1.510(4) . ?
C23A H23A 0.9300 . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25A 1.571(4) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.507(4) . ?
C26A C27A 1.385(4) . ?
C26A C31A 1.395(4) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.387(4) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.398(4) . ?
C29A C30A 1.384(4) . ?
C29A C32A 1.509(4) . ?
C30A C31A 1.381(3) . ?
C31A H31A 0.9300 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.582(4) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C34A C35A 1.493(4) . ?
C35A C36A 1.402(3) . ?
C35A C48A 1.412(3) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.379(4) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.392(4) . ?
C38A C39A 1.444(4) . ?
C38A C49A 1.427(3) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.334(4) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.426(4) . ?
C41A C42A 1.406(4) . ?
C41A C50A 1.419(4) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.375(5) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.378(5) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.402(4) . ?
C45A C46A 1.427(4) . ?
C45A C50A 1.420(4) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.347(4) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.441(3) . ?
C48A C49A 1.429(3) . ?
C49A C50A 1.427(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O2 C18 116.29(17) . . ?
C34 O3 C30 118.82(18) . . ?
C2 C1 C14 120.1(2) . . ?
C2 C1 C17 114.8(2) . . ?
C14 C1 C17 125.1(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 122.2(2) . . ?
C3 C4 C15 119.1(2) . . ?
C15 C4 C5 118.7(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 122.7(2) . . ?
C8 C7 C16 119.1(2) . . ?
C16 C7 C6 118.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 122.4(2) . . ?
C10 C11 C16 120.0(2) . . ?
C16 C11 C12 117.7(2) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.9(2) . . ?
C14 C13 H13 119.1 . . ?
C1 C14 C13 124.3(2) . . ?
C1 C14 C15 118.56(19) . . ?
C15 C14 C13 117.07(19) . . ?
C4 C15 C14 120.02(19) . . ?
C16 C15 C4 119.3(2) . . ?
C16 C15 C14 120.72(19) . . ?
C11 C16 C7 118.9(2) . . ?
C15 C16 C7 120.6(2) . . ?
C15 C16 C11 120.5(2) . . ?
O1 C17 O2 122.6(2) . . ?
O1 C17 C1 124.1(2) . . ?
O2 C17 C1 113.17(18) . . ?
C19 C18 O2 120.1(2) . . ?
C23 C18 O2 116.2(2) . . ?
C23 C18 C19 122.9(2) . . ?
C18 C19 C20 115.2(2) . . ?
C18 C19 C24 122.7(2) . . ?
C20 C19 C24 120.3(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 116.8(2) . . ?
C21 C22 C33 121.3(2) . . ?
C23 C22 C33 120.8(2) . . ?
C18 C23 C22 119.5(2) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C19 C24 H24A 108.9 . . ?
C19 C24 H24B 108.9 . . ?
C19 C24 C25 113.4(2) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.9(2) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C27 C26 C25 121.9(2) . . ?
C27 C26 C31 117.2(2) . . ?
C31 C26 C25 119.3(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C32 121.9(2) . . ?
C30 C29 C28 115.6(2) . . ?
C30 C29 C32 121.0(2) . . ?
C29 C30 O3 116.5(2) . . ?
C31 C30 O3 119.1(2) . . ?
C31 C30 C29 122.9(2) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.6(2) . . ?
C30 C31 H31 120.2 . . ?
C29 C32 H32A 109.0 . . ?
C29 C32 H32B 109.0 . . ?
C29 C32 C33 113.0(2) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C22 C33 C32 112.7(2) . . ?
C22 C33 H33A 109.1 . . ?
C22 C33 H33B 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
O3 C34 C35 110.09(19) . . ?
O4 C34 O3 123.2(2) . . ?
O4 C34 C35 126.7(2) . . ?
C36 C35 C34 118.5(2) . . ?
C36 C35 C48 120.2(2) . . ?
C48 C35 C34 121.3(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 121.8(2) . . ?
C37 C38 C49 119.5(2) . . ?
C49 C38 C39 118.7(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(2) . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 123.0(3) . . ?
C42 C41 C50 118.9(3) . . ?
C50 C41 C40 118.2(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.5(3) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 122.0(2) . . ?
C44 C45 C50 120.0(2) . . ?
C50 C45 C46 118.0(2) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 C45 122.2(2) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.5(2) . . ?
C48 C47 H47 119.2 . . ?
C35 C48 C47 124.1(2) . . ?
C35 C48 C49 118.2(2) . . ?
C49 C48 C47 117.6(2) . . ?
C38 C49 C48 120.1(2) . . ?
C38 C49 C50 119.7(2) . . ?
C50 C49 C48 120.2(2) . . ?
C45 C50 C41 119.1(2) . . ?
C45 C50 C49 120.4(2) . . ?
C49 C50 C41 120.5(2) . . ?
C17A O2A C18A 116.92(17) . . ?
C34A O3A C30A 118.24(18) . . ?
C2A C1A C14A 120.0(2) . . ?
C2A C1A C17A 118.7(2) . . ?
C14A C1A C17A 121.2(2) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A C1A 121.2(2) . . ?
C3A C2A H2A 119.4 . . ?
C2A C3A H3A 119.6 . . ?
C2A C3A C4A 120.9(2) . . ?
C4A C3A H3A 119.6 . . ?
C3A C4A C5A 122.1(2) . . ?
C3A C4A C15A 119.1(2) . . ?
C15A C4A C5A 118.8(2) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A C4A 121.6(2) . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A H6A 119.3 . . ?
C5A C6A C7A 121.4(2) . . ?
C7A C6A H6A 119.3 . . ?
C8A C7A C6A 122.2(2) . . ?
C8A C7A C16A 119.2(2) . . ?
C16A C7A C6A 118.6(2) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A C7A 120.9(2) . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A H9A 119.7 . . ?
C8A C9A C10A 120.6(2) . . ?
C10A C9A H9A 119.7 . . ?
C9A C10A H10A 119.6 . . ?
C9A C10A C11A 120.8(2) . . ?
C11A C10A H10A 119.6 . . ?
C10A C11A C12A 122.8(2) . . ?
C10A C11A C16A 119.4(2) . . ?
C16A C11A C12A 117.9(2) . . ?
C11A C12A H12A 118.8 . . ?
C13A C12A C11A 122.4(2) . . ?
C13A C12A H12A 118.8 . . ?
C12A C13A H13A 119.4 . . ?
C12A C13A C14A 121.2(2) . . ?
C14A C13A H13A 119.4 . . ?
C1A C14A C13A 124.0(2) . . ?
C1A C14A C15A 118.53(19) . . ?
C15A C14A C13A 117.5(2) . . ?
C14A C15A C4A 120.23(19) . . ?
C14A C15A C16A 120.7(2) . . ?
C16A C15A C4A 119.1(2) . . ?
C7A C16A C15A 120.5(2) . . ?
C11A C16A C7A 119.2(2) . . ?
C11A C16A C15A 120.2(2) . . ?
O1A C17A O2A 121.6(2) . . ?
O1A C17A C1A 126.9(2) . . ?
O2A C17A C1A 111.54(19) . . ?
C19A C18A O2A 119.47(19) . . ?
C23A C18A O2A 116.8(2) . . ?
C23A C18A C19A 122.5(2) . . ?
C18A C19A C20A 115.6(2) . . ?
C18A C19A C24A 122.1(2) . . ?
C20A C19A C24A 120.4(2) . . ?
C19A C20A H20A 119.4 . . ?
C21A C20A C19A 121.3(2) . . ?
C21A C20A H20A 119.4 . . ?
C20A C21A H21A 119.7 . . ?
C20A C21A C22A 120.6(2) . . ?
C22A C21A H21A 119.7 . . ?
C21A C22A C23A 117.4(2) . . ?
C21A C22A C33A 122.0(3) . . ?
C23A C22A C33A 119.4(3) . . ?
C18A C23A C22A 119.6(2) . . ?
C18A C23A H23A 120.2 . . ?
C22A C23A H23A 120.2 . . ?
C19A C24A H24C 109.1 . . ?
C19A C24A H24D 109.1 . . ?
C19A C24A C25A 112.4(2) . . ?
H24C C24A H24D 107.9 . . ?
C25A C24A H24C 109.1 . . ?
C25A C24A H24D 109.1 . . ?
C24A C25A H25C 109.1 . . ?
C24A C25A H25D 109.1 . . ?
H25C C25A H25D 107.8 . . ?
C26A C25A C24A 112.6(2) . . ?
C26A C25A H25C 109.1 . . ?
C26A C25A H25D 109.1 . . ?
C27A C26A C25A 121.3(3) . . ?
C27A C26A C31A 117.7(2) . . ?
C31A C26A C25A 119.6(3) . . ?
C26A C27A H27A 119.6 . . ?
C26A C27A C28A 120.7(3) . . ?
C28A C27A H27A 119.6 . . ?
C27A C28A H28A 119.5 . . ?
C27A C28A C29A 121.1(3) . . ?
C29A C28A H28A 119.5 . . ?
C28A C29A C32A 120.6(3) . . ?
C30A C29A C28A 115.6(2) . . ?
C30A C29A C32A 121.8(2) . . ?
C29A C30A O3A 116.5(2) . . ?
C31A C30A O3A 118.9(2) . . ?
C31A C30A C29A 123.0(2) . . ?
C26A C31A H31A 120.4 . . ?
C30A C31A C26A 119.2(3) . . ?
C30A C31A H31A 120.4 . . ?
C29A C32A H32C 109.2 . . ?
C29A C32A H32D 109.2 . . ?
C29A C32A C33A 111.99(19) . . ?
H32C C32A H32D 107.9 . . ?
C33A C32A H32C 109.2 . . ?
C33A C32A H32D 109.2 . . ?
C22A C33A C32A 112.9(2) . . ?
C22A C33A H33C 109.0 . . ?
C22A C33A H33D 109.0 . . ?
C32A C33A H33C 109.0 . . ?
C32A C33A H33D 109.0 . . ?
H33C C33A H33D 107.8 . . ?
O3A C34A C35A 111.60(19) . . ?
O4A C34A O3A 122.2(2) . . ?
O4A C34A C35A 126.2(2) . . ?
C36A C35A C34A 118.8(2) . . ?
C36A C35A C48A 120.3(2) . . ?
C48A C35A C34A 120.9(2) . . ?
C35A C36A H36A 119.5 . . ?
C37A C36A C35A 121.1(2) . . ?
C37A C36A H36A 119.5 . . ?
C36A C37A H37A 119.5 . . ?
C36A C37A C38A 121.0(2) . . ?
C38A C37A H37A 119.5 . . ?
C37A C38A C39A 122.9(2) . . ?
C37A C38A C49A 119.1(2) . . ?
C49A C38A C39A 118.0(2) . . ?
C38A C39A H39A 118.9 . . ?
C40A C39A C38A 122.1(2) . . ?
C40A C39A H39A 118.9 . . ?
C39A C40A H40A 119.4 . . ?
C39A C40A C41A 121.3(3) . . ?
C41A C40A H40A 119.4 . . ?
C42A C41A C40A 122.1(3) . . ?
C42A C41A C50A 118.9(3) . . ?
C50A C41A C40A 119.0(2) . . ?
C41A C42A H42A 119.5 . . ?
C43A C42A C41A 120.9(3) . . ?
C43A C42A H42A 119.5 . . ?
C42A C43A H43A 119.6 . . ?
C42A C43A C44A 120.7(3) . . ?
C44A C43A H43A 119.6 . . ?
C43A C44A H44A 119.6 . . ?
C43A C44A C45A 120.9(3) . . ?
C45A C44A H44A 119.6 . . ?
C44A C45A C46A 122.7(2) . . ?
C44A C45A C50A 119.0(3) . . ?
C50A C45A C46A 118.2(2) . . ?
C45A C46A H46A 119.0 . . ?
C47A C46A C45A 122.0(2) . . ?
C47A C46A H46A 119.0 . . ?
C46A C47A H47A 119.1 . . ?
C46A C47A C48A 121.7(2) . . ?
C48A C47A H47A 119.1 . . ?
C35A C48A C47A 124.1(2) . . ?
C35A C48A C49A 118.3(2) . . ?
C49A C48A C47A 117.6(2) . . ?
C38A C49A C48A 120.3(2) . . ?
C38A C49A C50A 119.5(2) . . ?
C50A C49A C48A 120.2(2) . . ?
C41A C50A C45A 119.6(2) . . ?
C41A C50A C49A 120.2(2) . . ?
C45A C50A C49A 120.2(2) . . ?

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
O2 C18 C19 C20 -176.50(19) . . . . ?
O2 C18 C19 C24 18.8(3) . . . . ?
O2 C18 C23 C22 -170.35(19) . . . . ?
O3 C30 C31 C26 -166.3(2) . . . . ?
O3 C34 C35 C36 26.7(3) . . . . ?
O3 C34 C35 C48 -153.7(2) . . . . ?
O4 C34 C35 C36 -152.3(3) . . . . ?
O4 C34 C35 C48 27.3(4) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C1 C14 C15 C4 -1.7(3) . . . . ?
C1 C14 C15 C16 177.85(18) . . . . ?
C2 C1 C14 C13 176.6(2) . . . . ?
C2 C1 C14 C15 -0.9(3) . . . . ?
C2 C1 C17 O1 -34.1(3) . . . . ?
C2 C1 C17 O2 143.2(2) . . . . ?
C2 C3 C4 C5 -179.9(2) . . . . ?
C2 C3 C4 C15 -0.5(3) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
C3 C4 C15 C14 2.4(3) . . . . ?
C3 C4 C15 C16 -177.13(18) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C4 C15 C16 C7 -0.5(3) . . . . ?
C4 C15 C16 C11 179.35(19) . . . . ?
C5 C4 C15 C14 -178.18(18) . . . . ?
C5 C4 C15 C16 2.3(3) . . . . ?
C5 C6 C7 C8 -178.3(2) . . . . ?
C5 C6 C7 C16 1.5(3) . . . . ?
C6 C7 C8 C9 -179.0(2) . . . . ?
C6 C7 C16 C11 178.8(2) . . . . ?
C6 C7 C16 C15 -1.4(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C7 C16 C11 -1.4(3) . . . . ?
C8 C7 C16 C15 178.4(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 -179.5(2) . . . . ?
C9 C10 C11 C16 -0.5(4) . . . . ?
C10 C11 C12 C13 178.5(2) . . . . ?
C10 C11 C16 C7 1.1(3) . . . . ?
C10 C11 C16 C15 -178.7(2) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C11 C16 C7 -179.9(2) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
C12 C13 C14 C1 -177.9(2) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C4 -179.34(19) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C1 C2 C3 2.8(3) . . . . ?
C14 C1 C17 O1 143.9(2) . . . . ?
C14 C1 C17 O2 -38.7(3) . . . . ?
C14 C15 C16 C7 -179.98(19) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C15 C4 C5 C6 -2.3(3) . . . . ?
C16 C7 C8 C9 1.2(4) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
C17 O2 C18 C19 76.8(3) . . . . ?
C17 O2 C18 C23 -113.2(2) . . . . ?
C17 C1 C2 C3 -179.1(2) . . . . ?
C17 C1 C14 C13 -1.3(3) . . . . ?
C17 C1 C14 C15 -178.84(19) . . . . ?
C18 O2 C17 O1 -6.5(3) . . . . ?
C18 O2 C17 C1 176.13(19) . . . . ?
C18 C19 C20 C21 -13.1(3) . . . . ?
C18 C19 C24 C25 99.2(3) . . . . ?
C19 C18 C23 C22 -0.7(3) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C19 C24 C25 C26 -14.4(3) . . . . ?
C20 C19 C24 C25 -64.7(3) . . . . ?
C20 C21 C22 C23 15.3(3) . . . . ?
C20 C21 C22 C33 -152.7(2) . . . . ?
C21 C22 C23 C18 -14.1(3) . . . . ?
C21 C22 C33 C32 74.0(3) . . . . ?
C23 C18 C19 C20 14.3(3) . . . . ?
C23 C18 C19 C24 -150.4(2) . . . . ?
C23 C22 C33 C32 -93.5(3) . . . . ?
C24 C19 C20 C21 152.0(2) . . . . ?
C24 C25 C26 C27 99.5(3) . . . . ?
C24 C25 C26 C31 -65.3(3) . . . . ?
C25 C26 C27 C28 -152.3(2) . . . . ?
C25 C26 C31 C30 153.0(2) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C26 C31 C30 -12.5(3) . . . . ?
C27 C28 C29 C30 -13.4(3) . . . . ?
C27 C28 C29 C32 152.6(2) . . . . ?
C28 C29 C30 O3 179.59(19) . . . . ?
C28 C29 C30 C31 13.9(3) . . . . ?
C28 C29 C32 C33 -92.5(3) . . . . ?
C29 C30 C31 C26 -0.9(3) . . . . ?
C29 C32 C33 C22 4.6(3) . . . . ?
C30 O3 C34 O4 -2.9(3) . . . . ?
C30 O3 C34 C35 178.09(19) . . . . ?
C30 C29 C32 C33 72.8(3) . . . . ?
C31 C26 C27 C28 12.9(3) . . . . ?
C32 C29 C30 O3 13.4(3) . . . . ?
C32 C29 C30 C31 -152.3(2) . . . . ?
C33 C22 C23 C18 153.9(2) . . . . ?
C34 O3 C30 C29 126.1(2) . . . . ?
C34 O3 C30 C31 -67.6(3) . . . . ?
C34 C35 C36 C37 178.5(2) . . . . ?
C34 C35 C48 C47 1.5(3) . . . . ?
C34 C35 C48 C49 178.87(19) . . . . ?
C35 C36 C37 C38 2.3(4) . . . . ?
C35 C48 C49 C38 3.0(3) . . . . ?
C35 C48 C49 C50 -177.2(2) . . . . ?
C36 C35 C48 C47 -178.9(2) . . . . ?
C36 C35 C48 C49 -1.5(3) . . . . ?
C36 C37 C38 C39 178.1(2) . . . . ?
C36 C37 C38 C49 -0.7(4) . . . . ?
C37 C38 C39 C40 -177.7(3) . . . . ?
C37 C38 C49 C48 -1.9(3) . . . . ?
C37 C38 C49 C50 178.3(2) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C38 C49 C50 C41 -0.5(3) . . . . ?
C38 C49 C50 C45 179.7(2) . . . . ?
C39 C38 C49 C48 179.2(2) . . . . ?
C39 C38 C49 C50 -0.6(3) . . . . ?
C39 C40 C41 C42 180.0(3) . . . . ?
C39 C40 C41 C50 -0.5(4) . . . . ?
C40 C41 C42 C43 179.0(3) . . . . ?
C40 C41 C50 C45 -179.2(2) . . . . ?
C40 C41 C50 C49 1.0(3) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C42 C41 C50 C45 0.3(4) . . . . ?
C42 C41 C50 C49 -179.4(2) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
C43 C44 C45 C46 179.9(3) . . . . ?
C43 C44 C45 C50 0.2(4) . . . . ?
C44 C45 C46 C47 -179.7(2) . . . . ?
C44 C45 C50 C41 -0.2(4) . . . . ?
C44 C45 C50 C49 179.6(2) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
C46 C45 C50 C41 -179.9(2) . . . . ?
C46 C45 C50 C49 -0.1(3) . . . . ?
C46 C47 C48 C35 176.9(2) . . . . ?
C46 C47 C48 C49 -0.5(3) . . . . ?
C47 C48 C49 C38 -179.5(2) . . . . ?
C47 C48 C49 C50 0.4(3) . . . . ?
C48 C35 C36 C37 -1.1(4) . . . . ?
C48 C49 C50 C41 179.7(2) . . . . ?
C48 C49 C50 C45 -0.1(3) . . . . ?
C49 C38 C39 C40 1.2(4) . . . . ?
C50 C41 C42 C43 -0.5(4) . . . . ?
C50 C45 C46 C47 0.0(4) . . . . ?
O2A C18A C19A C20A -178.08(19) . . . . ?
O2A C18A C19A C24A 17.5(3) . . . . ?
O2A C18A C23A C22A -169.06(19) . . . . ?
O3A C30A C31A C26A -166.2(2) . . . . ?
O3A C34A C35A C36A -25.2(3) . . . . ?
O3A C34A C35A C48A 155.1(2) . . . . ?
O4A C34A C35A C36A 153.5(3) . . . . ?
O4A C34A C35A C48A -26.1(4) . . . . ?
C1A C2A C3A C4A -0.5(3) . . . . ?
C1A C14A C15A C4A 0.2(3) . . . . ?
C1A C14A C15A C16A -179.50(18) . . . . ?
C2A C1A C14A C13A 175.8(2) . . . . ?
C2A C1A C14A C15A -2.3(3) . . . . ?
C2A C1A C17A O1A 153.9(2) . . . . ?
C2A C1A C17A O2A -24.8(3) . . . . ?
C2A C3A C4A C5A 178.9(2) . . . . ?
C2A C3A C4A C15A -1.6(3) . . . . ?
C3A C4A C5A C6A 179.6(2) . . . . ?
C3A C4A C15A C14A 1.7(3) . . . . ?
C3A C4A C15A C16A -178.58(19) . . . . ?
C4A C5A C6A C7A -0.8(3) . . . . ?
C4A C15A C16A C7A -1.3(3) . . . . ?
C4A C15A C16A C11A 179.16(18) . . . . ?
C5A C4A C15A C14A -178.69(19) . . . . ?
C5A C4A C15A C16A 1.0(3) . . . . ?
C5A C6A C7A C8A -179.7(2) . . . . ?
C5A C6A C7A C16A 0.5(3) . . . . ?
C6A C7A C8A C9A 179.5(2) . . . . ?
C6A C7A C16A C11A -179.88(19) . . . . ?
C6A C7A C16A C15A 0.5(3) . . . . ?
C7A C8A C9A C10A 0.6(3) . . . . ?
C8A C7A C16A C11A 0.4(3) . . . . ?
C8A C7A C16A C15A -179.20(19) . . . . ?
C8A C9A C10A C11A 0.0(3) . . . . ?
C9A C10A C11A C12A 180.0(2) . . . . ?
C9A C10A C11A C16A -0.4(3) . . . . ?
C10A C11A C12A C13A -179.2(2) . . . . ?
C10A C11A C16A C7A 0.2(3) . . . . ?
C10A C11A C16A C15A 179.75(19) . . . . ?
C11A C12A C13A C14A 0.0(3) . . . . ?
C12A C11A C16A C7A 179.87(19) . . . . ?
C12A C11A C16A C15A -0.6(3) . . . . ?
C12A C13A C14A C1A -179.8(2) . . . . ?
C12A C13A C14A C15A -1.7(3) . . . . ?
C13A C14A C15A C4A -178.05(19) . . . . ?
C13A C14A C15A C16A 2.3(3) . . . . ?
C14A C1A C2A C3A 2.5(3) . . . . ?
C14A C1A C17A O1A -22.9(4) . . . . ?
C14A C1A C17A O2A 158.33(19) . . . . ?
C14A C15A C16A C7A 178.39(18) . . . . ?
C14A C15A C16A C11A -1.2(3) . . . . ?
C15A C4A C5A C6A 0.1(3) . . . . ?
C16A C7A C8A C9A -0.7(3) . . . . ?
C16A C11A C12A C13A 1.2(3) . . . . ?
C17A O2A C18A C19A 66.8(3) . . . . ?
C17A O2A C18A C23A -125.3(2) . . . . ?
C17A C1A C2A C3A -174.4(2) . . . . ?
C17A C1A C14A C13A -7.4(3) . . . . ?
C17A C1A C14A C15A 174.54(19) . . . . ?
C18A O2A C17A O1A 3.5(3) . . . . ?
C18A O2A C17A C1A -177.75(18) . . . . ?
C18A C19A C20A C21A -13.5(3) . . . . ?
C18A C19A C24A C25A 67.2(3) . . . . ?
C19A C18A C23A C22A -1.6(3) . . . . ?
C19A C20A C21A C22A -0.9(4) . . . . ?
C19A C24A C25A C26A 17.8(4) . . . . ?
C20A C19A C24A C25A -96.5(3) . . . . ?
C20A C21A C22A C23A 14.4(3) . . . . ?
C20A C21A C22A C33A -153.3(2) . . . . ?
C21A C22A C23A C18A -13.2(3) . . . . ?
C21A C22A C33A C32A 74.1(3) . . . . ?
C23A C18A C19A C20A 14.8(3) . . . . ?
C23A C18A C19A C24A -149.6(2) . . . . ?
C23A C22A C33A C32A -93.4(3) . . . . ?
C24A C19A C20A C21A 151.2(2) . . . . ?
C24A C25A C26A C27A 69.7(3) . . . . ?
C24A C25A C26A C31A -96.6(3) . . . . ?
C25A C26A C27A C28A -153.2(2) . . . . ?
C25A C26A C31A C30A 154.3(2) . . . . ?
C26A C27A C28A C29A -0.7(4) . . . . ?
C27A C26A C31A C30A -12.4(3) . . . . ?
C27A C28A C29A C30A -12.4(3) . . . . ?
C27A C28A C29A C32A 152.0(2) . . . . ?
C28A C29A C30A O3A 178.79(19) . . . . ?
C28A C29A C30A C31A 13.3(3) . . . . ?
C28A C29A C32A C33A -92.3(3) . . . . ?
C29A C30A C31A C26A -1.0(3) . . . . ?
C29A C32A C33A C22A 14.7(4) . . . . ?
C30A O3A C34A O4A 6.1(4) . . . . ?
C30A O3A C34A C35A -175.06(19) . . . . ?
C30A C29A C32A C33A 71.1(3) . . . . ?
C31A C26A C27A C28A 13.3(4) . . . . ?
C32A C29A C30A O3A 14.6(3) . . . . ?
C32A C29A C30A C31A -150.9(2) . . . . ?
C33A C22A C23A C18A 154.8(2) . . . . ?
C34A O3A C30A C29A 113.0(2) . . . . ?
C34A O3A C30A C31A -80.9(3) . . . . ?
C34A C35A C36A C37A -178.0(2) . . . . ?
C34A C35A C48A C47A -5.8(3) . . . . ?
C34A C35A C48A C49A 177.5(2) . . . . ?
C35A C36A C37A C38A 0.1(4) . . . . ?
C35A C48A C49A C38A 1.1(3) . . . . ?
C35A C48A C49A C50A -179.9(2) . . . . ?
C36A C35A C48A C47A 174.5(2) . . . . ?
C36A C35A C48A C49A -2.2(3) . . . . ?
C36A C37A C38A C39A -179.6(2) . . . . ?
C36A C37A C38A C49A -1.1(4) . . . . ?
C37A C38A C39A C40A 179.1(3) . . . . ?
C37A C38A C49A C48A 0.5(3) . . . . ?
C37A C38A C49A C50A -178.4(2) . . . . ?
C38A C39A C40A C41A -0.3(4) . . . . ?
C38A C49A C50A C41A -1.2(3) . . . . ?
C38A C49A C50A C45A 177.3(2) . . . . ?
C39A C38A C49A C48A 179.1(2) . . . . ?
C39A C38A C49A C50A 0.1(3) . . . . ?
C39A C40A C41A C42A -178.8(2) . . . . ?
C39A C40A C41A C50A -0.8(4) . . . . ?
C40A C41A C42A C43A 177.8(3) . . . . ?
C40A C41A C50A C45A -176.9(2) . . . . ?
C40A C41A C50A C49A 1.5(3) . . . . ?
C41A C42A C43A C44A -0.8(4) . . . . ?
C42A C41A C50A C45A 1.2(3) . . . . ?
C42A C41A C50A C49A 179.6(2) . . . . ?
C42A C43A C44A C45A 1.0(4) . . . . ?
C43A C44A C45A C46A -178.2(3) . . . . ?
C43A C44A C45A C50A 0.0(4) . . . . ?
C44A C45A C46A C47A -179.1(3) . . . . ?
C44A C45A C50A C41A -1.0(3) . . . . ?
C44A C45A C50A C49A -179.5(2) . . . . ?
C45A C46A C47A C48A -1.2(4) . . . . ?
C46A C45A C50A C41A 177.3(2) . . . . ?
C46A C45A C50A C49A -1.2(3) . . . . ?
C46A C47A C48A C35A -178.5(2) . . . . ?
C46A C47A C48A C49A -1.7(3) . . . . ?
C47A C48A C49A C38A -175.8(2) . . . . ?
C47A C48A C49A C50A 3.1(3) . . . . ?
C48A C35A C36A C37A 1.7(4) . . . . ?
C48A C49A C50A C41A 179.9(2) . . . . ?
C48A C49A C50A C45A -1.7(3) . . . . ?
C49A C38A C39A C40A 0.7(4) . . . . ?
C50A C41A C42A C43A -0.3(4) . . . . ?
C50A C45A C46A C47A 2.7(4) . . . . ?

_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 1.567
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_tx5985
_database_code_depnum_ccdc_archive 'CCDC 2104396'
loop_
_audit_author_name
_audit_author_address
'Jianlei Han'
;The National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H32 O4, C H4 O'
_chemical_formula_sum            'C52 H36 O5'
_chemical_formula_weight         740.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.2123(2)
_cell_length_b                   17.9092(4)
_cell_length_c                   27.4926(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3551.12(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10059
_cell_measurement_temperature    169.99(16)
_cell_measurement_theta_max      75.0210
_cell_measurement_theta_min      3.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.31
_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  0.0404
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21470
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.426
_diffrn_reflns_theta_min         2.945
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  20.00   0.50    1.50    --  -47.45  19.00 -30.00   84
  2  ω    -59.00 -32.00   0.50    4.00    --  -99.00  63.00 -14.00   54
  3  ω    -53.00 -26.00   0.50    4.00    --  -99.00  61.00  60.00   54
  4  ω    -56.00 -28.00   0.50    4.00    --  -99.00  58.00 153.00   56
  5  ω   -116.00 -89.00   0.50    4.00    --  -99.00 -15.00 120.00   54
  6  ω   -125.00 -87.00   0.50    4.00    --  -99.00 -30.00  60.00   76
  7  ω   -100.00 -74.00   0.50    1.50    --  -47.45-125.00   0.00   52
  8  ω   -115.00 -76.00   0.50    4.00    --  -99.00-125.00   0.00   78
  9  ω   -116.00 -82.00   0.50    1.50    --  -47.45-125.00-180.00   68
 10  ω    -13.00  29.00   0.50    1.50    --   47.45 -19.00-120.00   84
 11  ω     31.00  57.00   0.50    4.00    --  103.25 -63.00-151.00   52
 12  ω     35.00  75.00   0.50    4.00    --  103.25 -61.00-120.00   80
 13  ω     42.00  68.00   0.50    4.00    --  103.25 -58.00  12.00   52
 14  ω     35.00  69.00   0.50    4.00    --  103.25-120.00 138.00   68
 15  ω     33.00  60.00   0.50    4.00    --  103.25 -61.00 150.00   54
 16  ω     32.00 119.00   0.50    1.50    --   47.45  58.00 153.00  174
 17  ω    -97.00 -26.00   0.50    4.00    --  -99.00  77.00-120.00  142
 18  ω   -167.00-134.00   0.50    4.00    --  -99.00 -15.00 120.00   66
 19  ω   -168.00-127.00   0.50    4.00    --  -99.00 -30.00  60.00   82
 20  ω   -164.00-135.00   0.50    4.00    --  -99.00-125.00   0.00   58
 21  ω     60.00 131.00   0.50    4.00    --  103.25 155.00  19.00  142
 22  ω     87.00 168.00   0.50    4.00    --  103.25  63.00 -14.00  162
;
_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      0.2118920000
_diffrn_orient_matrix_UB_12      0.0072599000
_diffrn_orient_matrix_UB_13      0.0051136000
_diffrn_orient_matrix_UB_21      -0.0003232000
_diffrn_orient_matrix_UB_22      -0.0628373000
_diffrn_orient_matrix_UB_23      0.0382470000
_diffrn_orient_matrix_UB_31      0.0265771000
_diffrn_orient_matrix_UB_32      -0.0583064000
_diffrn_orient_matrix_UB_33      -0.0406403000
_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         0.725
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                6239
_reflns_number_total             6941
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2416 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.045
_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)+(0.0871P)²+0.1286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C37(H37),
  C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_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 0.2310(3) 0.38888(9) 0.44369(6) 0.0350(4) Uani 1 1 d . . . . .
O2 O 0.3284(3) 0.28245(11) 0.40885(7) 0.0482(5) Uani 1 1 d . . . . .
O3 O 0.2109(3) 0.53513(9) 0.51925(6) 0.0328(4) Uani 1 1 d . . . . .
O4 O 0.2644(3) 0.64590(10) 0.55466(7) 0.0429(5) Uani 1 1 d . . . . .
C1 C 0.5676(4) 0.45204(13) 0.49709(9) 0.0318(5) Uani 1 1 d . . . . .
C2 C 0.7157(4) 0.42566(15) 0.45978(10) 0.0403(6) Uani 1 1 d . . . . .
H2A H 0.820113 0.402746 0.476261 0.048 Uiso 1 1 calc R U . . .
H2B H 0.663023 0.389809 0.437231 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7764(4) 0.49673(15) 0.43297(10) 0.0402(6) Uani 1 1 d . . . . .
H3A H 0.876516 0.521701 0.450010 0.048 Uiso 1 1 calc R U . . .
H3B H 0.815574 0.485685 0.399997 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6022(4) 0.54314(14) 0.43340(9) 0.0354(6) Uani 1 1 d . . . . .
C5 C 0.5537(4) 0.60350(14) 0.40478(9) 0.0376(6) Uani 1 1 d . . . . .
H5 H 0.633325 0.620320 0.380535 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3853(5) 0.63868(14) 0.41261(9) 0.0391(6) Uani 1 1 d . . . . .
H6 H 0.349746 0.677692 0.392329 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2680(4) 0.61675(14) 0.45029(9) 0.0354(6) Uani 1 1 d . . . . .
H7 H 0.155924 0.641134 0.455590 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3223(4) 0.55762(14) 0.47975(8) 0.0317(5) Uani 1 1 d . . . . .
C9 C 0.4848(4) 0.51877(13) 0.47067(8) 0.0304(5) Uani 1 1 d . . . . .
C10 C 0.6580(4) 0.47406(14) 0.54663(9) 0.0385(6) Uani 1 1 d . . . . .
H10A H 0.784285 0.491149 0.541843 0.046 Uiso 1 1 calc R U . . .
H10B H 0.587621 0.513441 0.562321 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6545(4) 0.40244(15) 0.57741(10) 0.0410(6) Uani 1 1 d . . . . .
H11A H 0.765024 0.372683 0.572111 0.049 Uiso 1 1 calc R U . . .
H11B H 0.643610 0.413823 0.611786 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4844(4) 0.36313(14) 0.55889(9) 0.0334(5) Uani 1 1 d . . . . .
C13 C 0.3791(4) 0.30802(15) 0.58097(9) 0.0368(6) Uani 1 1 d . . . . .
H13 H 0.412493 0.289766 0.611398 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2237(4) 0.28022(14) 0.55748(9) 0.0367(6) Uani 1 1 d . . . . .
H14 H 0.151037 0.244139 0.572602 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1757(4) 0.30600(14) 0.51136(10) 0.0364(6) Uani 1 1 d . . . . .
H15 H 0.072121 0.287025 0.495467 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2844(4) 0.36032(13) 0.48943(9) 0.0324(5) Uani 1 1 d . . . . .
C17 C 0.4363(4) 0.39067(13) 0.51284(9) 0.0315(5) Uani 1 1 d . . . . .
C18 C 0.2608(4) 0.34333(13) 0.40461(9) 0.0320(5) Uani 1 1 d . . . . .
C19 C 0.2022(4) 0.38001(14) 0.35855(9) 0.0321(5) Uani 1 1 d . . . . .
C20 C 0.1629(4) 0.33714(14) 0.31635(9) 0.0321(5) Uani 1 1 d . . . . .
C21 C 0.1676(4) 0.25667(15) 0.31464(10) 0.0363(6) Uani 1 1 d . . . . .
H21 H 0.200842 0.230196 0.342407 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1249(4) 0.21893(16) 0.27364(10) 0.0424(6) Uani 1 1 d . . . . .
H22 H 0.128413 0.167019 0.274036 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0745(4) 0.25630(17) 0.22963(10) 0.0414(6) Uani 1 1 d . . . . .
C24 C 0.0370(5) 0.2175(2) 0.18632(11) 0.0518(8) Uani 1 1 d . . . . .
H24 H 0.044831 0.165646 0.185702 0.062 Uiso 1 1 calc R U . . .
C25 C -0.0115(5) 0.2560(2) 0.14459(11) 0.0594(10) Uani 1 1 d . . . . .
H25 H -0.035671 0.229856 0.116059 0.071 Uiso 1 1 calc R U . . .
C26 C -0.0242(5) 0.3324(2) 0.14491(11) 0.0527(8) Uani 1 1 d . . . . .
H26 H -0.059774 0.357159 0.116678 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0151(4) 0.37396(19) 0.18672(10) 0.0431(7) Uani 1 1 d . . . . .
C28 C 0.0109(4) 0.45302(19) 0.18738(10) 0.0469(7) Uani 1 1 d . . . . .
H28 H -0.023577 0.478579 0.159359 0.056 Uiso 1 1 calc R U . . .
C29 C 0.0557(5) 0.49221(18) 0.22762(10) 0.0437(7) Uani 1 1 d . . . . .
H29 H 0.054345 0.544110 0.226628 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1054(4) 0.45481(15) 0.27197(9) 0.0352(6) Uani 1 1 d . . . . .
C31 C 0.1492(4) 0.49468(15) 0.31441(9) 0.0377(6) Uani 1 1 d . . . . .
H31 H 0.148279 0.546602 0.313926 0.045 Uiso 1 1 calc R U . . .
C32 C 0.1936(4) 0.45769(14) 0.35673(9) 0.0358(6) Uani 1 1 d . . . . .
H32 H 0.218290 0.485129 0.384708 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1119(4) 0.37570(15) 0.27289(9) 0.0323(5) Uani 1 1 d . . . . .
C34 C 0.0673(4) 0.33482(16) 0.22981(9) 0.0363(6) Uani 1 1 d . . . . .
C35 C 0.2014(4) 0.58403(13) 0.55723(8) 0.0310(5) Uani 1 1 d . . . . .
C36 C 0.1141(4) 0.54999(14) 0.60104(8) 0.0310(5) Uani 1 1 d . . . . .
C37 C 0.1091(4) 0.47197(14) 0.60441(9) 0.0338(5) Uani 1 1 d . . . . .
H37 H 0.145555 0.443402 0.577831 0.041 Uiso 1 1 calc R U . . .
C38 C 0.0514(4) 0.43669(15) 0.64624(9) 0.0360(6) Uani 1 1 d . . . . .
H38 H 0.047969 0.384812 0.647376 0.043 Uiso 1 1 calc R U . . .
C39 C -0.0022(4) 0.47809(15) 0.68707(9) 0.0344(6) Uani 1 1 d . . . . .
C40 C -0.0539(4) 0.44319(16) 0.73235(10) 0.0395(6) Uani 1 1 d . . . . .
H40 H -0.053763 0.391368 0.734493 0.047 Uiso 1 1 calc R U . . .
C41 C -0.1019(4) 0.48329(18) 0.77125(10) 0.0437(7) Uani 1 1 d . . . . .
H41 H -0.133134 0.458711 0.799900 0.052 Uiso 1 1 calc R U . . .
C42 C -0.1066(4) 0.56266(17) 0.77005(9) 0.0376(6) Uani 1 1 d . . . . .
C43 C -0.1545(4) 0.60599(18) 0.81032(10) 0.0446(7) Uani 1 1 d . . . . .
H43 H -0.183517 0.582323 0.839455 0.054 Uiso 1 1 calc R U . . .
C44 C -0.1602(4) 0.68283(19) 0.80815(10) 0.0449(7) Uani 1 1 d . . . . .
H44 H -0.194839 0.710181 0.835432 0.054 Uiso 1 1 calc R U . . .
C45 C -0.1145(4) 0.71939(17) 0.76541(10) 0.0410(6) Uani 1 1 d . . . . .
H45 H -0.118906 0.771243 0.764083 0.049 Uiso 1 1 calc R U . . .
C46 C -0.0615(4) 0.67856(16) 0.72407(9) 0.0338(5) Uani 1 1 d . . . . .
C47 C -0.0086(4) 0.71424(15) 0.67952(9) 0.0354(6) Uani 1 1 d . . . . .
H47 H -0.012629 0.766066 0.677635 0.042 Uiso 1 1 calc R U . . .
C48 C 0.0469(4) 0.67499(14) 0.64018(9) 0.0336(5) Uani 1 1 d . . . . .
H48 H 0.081212 0.700470 0.612117 0.040 Uiso 1 1 calc R U . . .
C49 C 0.0542(4) 0.59482(14) 0.64064(9) 0.0311(5) Uani 1 1 d . . . . .
C50 C -0.0034(4) 0.55746(14) 0.68426(9) 0.0306(5) Uani 1 1 d . . . . .
C51 C -0.0576(4) 0.60010(14) 0.72590(9) 0.0318(5) Uani 1 1 d . . . . .
O5 O -0.1234(5) 0.70791(15) 0.47665(12) 0.0823(9) Uani 1 1 d . . . . .
H5A H -0.152696 0.751705 0.472551 0.123 Uiso 1 1 calc R U . . .
C52 C -0.2218(6) 0.67885(18) 0.51575(13) 0.0560(8) Uani 1 1 d . . . . .
H52A H -0.351948 0.679591 0.508494 0.084 Uiso 1 1 calc R U . . .
H52B H -0.198398 0.708512 0.544186 0.084 Uiso 1 1 calc R U . . .
H52C H -0.182897 0.628379 0.521601 0.084 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 C16 1.411(3) . ?
O1 C18 1.366(3) . ?
O2 C18 1.200(3) . ?
O3 C8 1.410(3) . ?
O3 C35 1.364(3) . ?
O4 C35 1.200(3) . ?
C1 C2 1.554(4) . ?
C1 C9 1.520(3) . ?
C1 C10 1.561(3) . ?
C1 C17 1.514(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.535(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(4) . ?
C4 C5 1.382(4) . ?
C4 C9 1.399(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(3) . ?
C8 C9 1.386(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.537(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.503(4) . ?
C12 C13 1.386(4) . ?
C12 C17 1.402(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(4) . ?
C16 C17 1.382(4) . ?
C18 C19 1.488(3) . ?
C19 C20 1.420(3) . ?
C19 C32 1.394(4) . ?
C20 C21 1.442(4) . ?
C20 C33 1.428(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.350(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.430(4) . ?
C23 C24 1.405(4) . ?
C23 C34 1.407(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.398(4) . ?
C27 C28 1.416(5) . ?
C27 C34 1.427(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.349(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.437(4) . ?
C30 C31 1.404(4) . ?
C30 C33 1.418(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.429(4) . ?
C35 C36 1.489(3) . ?
C36 C37 1.401(3) . ?
C36 C49 1.420(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.400(4) . ?
C39 C40 1.442(4) . ?
C39 C50 1.423(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.334(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.422(4) . ?
C42 C43 1.395(4) . ?
C42 C51 1.431(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.404(4) . ?
C46 C47 1.433(4) . ?
C46 C51 1.406(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.351(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.437(3) . ?
C49 C50 1.435(3) . ?
C50 C51 1.431(4) . ?
O5 H5A 0.8200 . ?
O5 C52 1.389(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
C18 O1 C16 116.19(18) . . ?
C35 O3 C8 115.77(19) . . ?
C2 C1 C10 111.5(2) . . ?
C9 C1 C2 101.2(2) . . ?
C9 C1 C10 112.5(2) . . ?
C17 C1 C2 113.4(2) . . ?
C17 C1 C9 117.5(2) . . ?
C17 C1 C10 101.24(19) . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C3 C2 C1 105.1(2) . . ?
C3 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C4 C3 C2 102.5(2) . . ?
C4 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
C5 C4 C3 129.6(2) . . ?
C5 C4 C9 120.6(3) . . ?
C9 C4 C3 109.8(2) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 O3 120.4(2) . . ?
C9 C8 O3 118.5(2) . . ?
C9 C8 C7 121.1(2) . . ?
C4 C9 C1 111.0(2) . . ?
C8 C9 C1 129.8(2) . . ?
C8 C9 C4 119.1(2) . . ?
C1 C10 H10A 110.7 . . ?
C1 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 C1 105.2(2) . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
C10 C11 H11A 111.3 . . ?
C10 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
C12 C11 C10 102.6(2) . . ?
C12 C11 H11A 111.3 . . ?
C12 C11 H11B 111.3 . . ?
C13 C12 C11 129.2(2) . . ?
C13 C12 C17 120.7(3) . . ?
C17 C12 C11 110.1(2) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 O1 119.2(2) . . ?
C17 C16 O1 119.3(2) . . ?
C17 C16 C15 121.4(2) . . ?
C12 C17 C1 111.0(2) . . ?
C16 C17 C1 130.4(2) . . ?
C16 C17 C12 118.6(2) . . ?
O1 C18 C19 111.2(2) . . ?
O2 C18 O1 122.0(2) . . ?
O2 C18 C19 126.8(2) . . ?
C20 C19 C18 120.9(2) . . ?
C32 C19 C18 118.9(2) . . ?
C32 C19 C20 120.1(2) . . ?
C19 C20 C21 124.2(2) . . ?
C19 C20 C33 118.3(2) . . ?
C33 C20 C21 117.5(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 C34 119.4(3) . . ?
C34 C23 C22 118.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 122.6(3) . . ?
C26 C27 C34 118.3(3) . . ?
C28 C27 C34 119.1(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.7(3) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 121.6(2) . . ?
C31 C30 C33 119.1(2) . . ?
C33 C30 C29 119.3(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.7 . . ?
C19 C32 H32 119.3 . . ?
C31 C32 C19 121.4(2) . . ?
C31 C32 H32 119.3 . . ?
C20 C33 C34 120.2(2) . . ?
C30 C33 C20 120.4(2) . . ?
C30 C33 C34 119.3(2) . . ?
C23 C34 C27 119.8(2) . . ?
C23 C34 C33 120.4(2) . . ?
C27 C34 C33 119.7(2) . . ?
O3 C35 C36 112.2(2) . . ?
O4 C35 O3 121.9(2) . . ?
O4 C35 C36 125.8(2) . . ?
C37 C36 C35 118.2(2) . . ?
C37 C36 C49 120.4(2) . . ?
C49 C36 C35 121.1(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(2) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(2) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 122.3(2) . . ?
C38 C39 C50 119.1(2) . . ?
C50 C39 C40 118.6(2) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.7(3) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.7(2) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C51 118.8(2) . . ?
C43 C42 C41 122.9(3) . . ?
C43 C42 C51 118.3(3) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 122.1(3) . . ?
C45 C46 C51 119.8(2) . . ?
C51 C46 C47 118.1(2) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.1(2) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.6(2) . . ?
C49 C48 H48 119.2 . . ?
C36 C49 C48 124.7(2) . . ?
C36 C49 C50 117.7(2) . . ?
C50 C49 C48 117.6(2) . . ?
C39 C50 C49 120.6(2) . . ?
C39 C50 C51 119.4(2) . . ?
C51 C50 C49 119.9(2) . . ?
C46 C51 C42 119.6(2) . . ?
C46 C51 C50 120.7(2) . . ?
C50 C51 C42 119.7(2) . . ?
C52 O5 H5A 109.5 . . ?
O5 C52 H52A 109.5 . . ?
O5 C52 H52B 109.5 . . ?
O5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O4 0.82 2.07 2.872(3) 166.4 4_466 yes

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 C16 C17 C1 -1.5(4) . . . . ?
O1 C16 C17 C12 178.2(2) . . . . ?
O1 C18 C19 C20 -159.3(2) . . . . ?
O1 C18 C19 C32 23.2(4) . . . . ?
O2 C18 C19 C20 21.7(5) . . . . ?
O2 C18 C19 C32 -155.7(3) . . . . ?
O3 C8 C9 C1 0.6(4) . . . . ?
O3 C8 C9 C4 -176.3(2) . . . . ?
O3 C35 C36 C37 20.0(3) . . . . ?
O3 C35 C36 C49 -166.2(2) . . . . ?
O4 C35 C36 C37 -157.1(3) . . . . ?
O4 C35 C36 C49 16.7(4) . . . . ?
C1 C2 C3 C4 -31.7(3) . . . . ?
C1 C10 C11 C12 -30.4(3) . . . . ?
C2 C1 C9 C4 -17.6(3) . . . . ?
C2 C1 C9 C8 165.3(3) . . . . ?
C2 C1 C10 C11 -91.6(3) . . . . ?
C2 C1 C17 C12 101.9(3) . . . . ?
C2 C1 C17 C16 -78.5(3) . . . . ?
C2 C3 C4 C5 -161.3(3) . . . . ?
C2 C3 C4 C9 21.3(3) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C3 C4 C9 C1 -2.2(3) . . . . ?
C3 C4 C9 C8 175.3(2) . . . . ?
C4 C5 C6 C7 3.2(4) . . . . ?
C5 C4 C9 C1 -179.8(2) . . . . ?
C5 C4 C9 C8 -2.4(4) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C7 C8 O3 177.9(2) . . . . ?
C6 C7 C8 C9 -3.1(4) . . . . ?
C7 C8 C9 C1 -178.4(2) . . . . ?
C7 C8 C9 C4 4.7(4) . . . . ?
C8 O3 C35 O4 9.0(4) . . . . ?
C8 O3 C35 C36 -168.3(2) . . . . ?
C9 C1 C2 C3 30.1(3) . . . . ?
C9 C1 C10 C11 155.6(2) . . . . ?
C9 C1 C17 C12 -140.5(2) . . . . ?
C9 C1 C17 C16 39.2(4) . . . . ?
C9 C4 C5 C6 -1.5(4) . . . . ?
C10 C1 C2 C3 -89.7(3) . . . . ?
C10 C1 C9 C4 101.4(3) . . . . ?
C10 C1 C9 C8 -75.7(3) . . . . ?
C10 C1 C17 C12 -17.6(3) . . . . ?
C10 C1 C17 C16 162.0(3) . . . . ?
C10 C11 C12 C13 -159.3(3) . . . . ?
C10 C11 C12 C17 20.0(3) . . . . ?
C11 C12 C13 C14 178.7(3) . . . . ?
C11 C12 C17 C1 -1.3(3) . . . . ?
C11 C12 C17 C16 179.0(2) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C12 C17 C1 178.1(2) . . . . ?
C13 C12 C17 C16 -1.6(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 O1 -177.1(2) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
C15 C16 C17 C1 -177.0(2) . . . . ?
C15 C16 C17 C12 2.7(4) . . . . ?
C16 O1 C18 O2 0.1(4) . . . . ?
C16 O1 C18 C19 -179.0(2) . . . . ?
C17 C1 C2 C3 156.8(2) . . . . ?
C17 C1 C9 C4 -141.6(2) . . . . ?
C17 C1 C9 C8 41.3(4) . . . . ?
C17 C1 C10 C11 29.4(3) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
C18 O1 C16 C15 -75.0(3) . . . . ?
C18 O1 C16 C17 109.4(3) . . . . ?
C18 C19 C20 C21 2.8(4) . . . . ?
C18 C19 C20 C33 -178.4(2) . . . . ?
C18 C19 C32 C31 176.7(3) . . . . ?
C19 C20 C21 C22 178.5(3) . . . . ?
C19 C20 C33 C30 1.5(4) . . . . ?
C19 C20 C33 C34 -178.7(2) . . . . ?
C20 C19 C32 C31 -0.7(4) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C20 C33 C34 C23 -0.5(4) . . . . ?
C20 C33 C34 C27 179.5(3) . . . . ?
C21 C20 C33 C30 -179.7(3) . . . . ?
C21 C20 C33 C34 0.1(4) . . . . ?
C21 C22 C23 C24 177.4(3) . . . . ?
C21 C22 C23 C34 -0.9(4) . . . . ?
C22 C23 C24 C25 179.9(3) . . . . ?
C22 C23 C34 C27 -179.1(3) . . . . ?
C22 C23 C34 C33 0.8(4) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C23 C34 C27 2.5(4) . . . . ?
C24 C23 C34 C33 -177.6(3) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C25 C26 C27 C28 177.1(3) . . . . ?
C25 C26 C27 C34 -0.7(5) . . . . ?
C26 C27 C28 C29 -177.6(3) . . . . ?
C26 C27 C34 C23 -1.3(4) . . . . ?
C26 C27 C34 C33 178.8(3) . . . . ?
C27 C28 C29 C30 -1.5(5) . . . . ?
C28 C27 C34 C23 -179.2(3) . . . . ?
C28 C27 C34 C33 0.9(4) . . . . ?
C28 C29 C30 C31 -178.9(3) . . . . ?
C28 C29 C30 C33 1.6(4) . . . . ?
C29 C30 C31 C32 178.9(3) . . . . ?
C29 C30 C33 C20 179.3(3) . . . . ?
C29 C30 C33 C34 -0.5(4) . . . . ?
C30 C31 C32 C19 2.0(4) . . . . ?
C30 C33 C34 C23 179.4(3) . . . . ?
C30 C33 C34 C27 -0.7(4) . . . . ?
C31 C30 C33 C20 -0.2(4) . . . . ?
C31 C30 C33 C34 180.0(3) . . . . ?
C32 C19 C20 C21 -179.8(3) . . . . ?
C32 C19 C20 C33 -1.1(4) . . . . ?
C33 C20 C21 C22 -0.2(4) . . . . ?
C33 C30 C31 C32 -1.6(4) . . . . ?
C34 C23 C24 C25 -1.8(5) . . . . ?
C34 C27 C28 C29 0.2(5) . . . . ?
C35 O3 C8 C7 -69.1(3) . . . . ?
C35 O3 C8 C9 111.9(2) . . . . ?
C35 C36 C37 C38 172.1(2) . . . . ?
C35 C36 C49 C48 8.9(4) . . . . ?
C35 C36 C49 C50 -171.1(2) . . . . ?
C36 C37 C38 C39 -0.8(4) . . . . ?
C36 C49 C50 C39 -0.8(4) . . . . ?
C36 C49 C50 C51 177.4(2) . . . . ?
C37 C36 C49 C48 -177.4(3) . . . . ?
C37 C36 C49 C50 2.5(4) . . . . ?
C37 C38 C39 C40 -176.6(3) . . . . ?
C37 C38 C39 C50 2.5(4) . . . . ?
C38 C39 C40 C41 178.9(3) . . . . ?
C38 C39 C50 C49 -1.6(4) . . . . ?
C38 C39 C50 C51 -179.8(2) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C39 C50 C51 C42 1.1(4) . . . . ?
C39 C50 C51 C46 -179.5(2) . . . . ?
C40 C39 C50 C49 177.4(2) . . . . ?
C40 C39 C50 C51 -0.8(4) . . . . ?
C40 C41 C42 C43 -179.4(3) . . . . ?
C40 C41 C42 C51 -0.3(4) . . . . ?
C41 C42 C43 C44 -179.2(3) . . . . ?
C41 C42 C51 C46 180.0(3) . . . . ?
C41 C42 C51 C50 -0.6(4) . . . . ?
C42 C43 C44 C45 -1.1(5) . . . . ?
C43 C42 C51 C46 -0.9(4) . . . . ?
C43 C42 C51 C50 178.5(3) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C47 -178.4(3) . . . . ?
C44 C45 C46 C51 1.0(4) . . . . ?
C45 C46 C47 C48 178.3(3) . . . . ?
C45 C46 C51 C42 -0.4(4) . . . . ?
C45 C46 C51 C50 -179.8(2) . . . . ?
C46 C47 C48 C49 0.7(4) . . . . ?
C47 C46 C51 C42 179.0(2) . . . . ?
C47 C46 C51 C50 -0.4(4) . . . . ?
C47 C48 C49 C36 -178.8(3) . . . . ?
C47 C48 C49 C50 1.2(4) . . . . ?
C48 C49 C50 C39 179.1(2) . . . . ?
C48 C49 C50 C51 -2.7(4) . . . . ?
C49 C36 C37 C38 -1.8(4) . . . . ?
C49 C50 C51 C42 -177.1(2) . . . . ?
C49 C50 C51 C46 2.3(4) . . . . ?
C50 C39 C40 C41 -0.1(4) . . . . ?
C51 C42 C43 C44 1.7(4) . . . . ?
C51 C46 C47 C48 -1.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.056
_oxdiff_exptl_absorpt_empirical_full_min 0.462
####################################################################### 
# 
# 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_mx6166b
_database_code_depnum_ccdc_archive 'CCDC 2104398'
loop_
_audit_author_name
_audit_author_address
'Jianlei Han'
;The National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2017-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 O4'
_chemical_formula_sum            'C54 H38 O4'
_chemical_formula_weight         750.84
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   25.8331(11)
_cell_length_b                   10.6809(5)
_cell_length_c                   13.7334(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3789.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.7460
_cell_measurement_theta_min      2.0380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20741
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.679
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5551
_reflns_number_total             6677
_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 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1901 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6677
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.202
_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)+(0.0577P)²+1.6591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C31(H31), C32(H32), C40(H40), C41(H41), C45(H45),
  C46(H46), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_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 0.54303(12) 0.3718(3) 0.4519(2) 0.0616(9) Uani 1 1 d . U . . .
O2 O 0.56080(16) 0.3272(5) 0.2946(3) 0.0880(13) Uani 1 1 d . U . . .
O3 O 0.44099(11) 0.5164(3) 0.33295(19) 0.0481(7) Uani 1 1 d . . . . .
O4 O 0.35546(12) 0.5354(4) 0.3125(2) 0.0654(10) Uani 1 1 d . . . . .
C1 C 0.57178(19) 0.3808(6) 0.3679(4) 0.0625(14) Uani 1 1 d . U . . .
C2 C 0.6144(2) 0.4735(5) 0.3772(4) 0.0621(14) Uani 1 1 d . U . . .
C3 C 0.6217(2) 0.5507(6) 0.2967(4) 0.0775(17) Uani 1 1 d . U . . .
H3 H 0.600781 0.540958 0.242112 0.093 Uiso 1 1 calc R . . . .
C4 C 0.6594(3) 0.6410(7) 0.2970(5) 0.0858(19) Uani 1 1 d . U . . .
H4 H 0.663392 0.691329 0.242246 0.103 Uiso 1 1 calc R . . . .
C5 C 0.6909(3) 0.6595(6) 0.3738(5) 0.0796(18) Uani 1 1 d . U . . .
C6 C 0.6858(2) 0.5798(5) 0.4588(4) 0.0638(14) Uani 1 1 d . U . . .
C7 C 0.64687(18) 0.4878(5) 0.4588(3) 0.0523(12) Uani 1 1 d . U . . .
C8 C 0.64276(19) 0.4077(5) 0.5437(4) 0.0605(13) Uani 1 1 d . U . . .
H8 H 0.618425 0.343534 0.544666 0.073 Uiso 1 1 calc R . . . .
C9 C 0.6744(2) 0.4257(5) 0.6221(4) 0.0622(14) Uani 1 1 d . U . . .
H9 H 0.671050 0.373856 0.676105 0.075 Uiso 1 1 calc R . . . .
C10 C 0.7118(2) 0.5210(5) 0.6227(4) 0.0662(14) Uani 1 1 d . U . . .
C11 C 0.7176(2) 0.5982(5) 0.5395(5) 0.0694(15) Uani 1 1 d . U . . .
C12 C 0.7571(2) 0.6960(6) 0.5388(6) 0.0851(19) Uani 1 1 d . U . . .
C13 C 0.7611(3) 0.7695(7) 0.4536(7) 0.102(2) Uani 1 1 d . U . . .
H13 H 0.785863 0.832696 0.451203 0.122 Uiso 1 1 calc R . . . .
C14 C 0.7311(3) 0.7516(7) 0.3773(6) 0.097(2) Uani 1 1 d . U . . .
H14 H 0.736268 0.801530 0.322765 0.117 Uiso 1 1 calc R . . . .
C15 C 0.7861(3) 0.7075(8) 0.6246(7) 0.100(2) Uani 1 1 d . U . . .
H15 H 0.811798 0.768347 0.626068 0.121 Uiso 1 1 calc R . . . .
C16 C 0.7797(3) 0.6393(8) 0.7024(7) 0.108(2) Uani 1 1 d . U . . .
H16 H 0.799738 0.654410 0.757459 0.130 Uiso 1 1 calc R . . . .
C17 C 0.7432(2) 0.5446(6) 0.7032(6) 0.091(2) Uani 1 1 d . U . . .
H17 H 0.739522 0.495493 0.758745 0.109 Uiso 1 1 calc R . . . .
C18 C 0.50005(18) 0.2911(5) 0.4531(3) 0.0526(12) Uani 1 1 d . . . . .
C19 C 0.5057(2) 0.1637(5) 0.4333(4) 0.0628(15) Uani 1 1 d . . . . .
H19 H 0.537678 0.130856 0.415604 0.075 Uiso 1 1 calc R . . . .
C20 C 0.4632(2) 0.0882(5) 0.4405(4) 0.0640(14) Uani 1 1 d . . . . .
H20 H 0.466608 0.003067 0.427800 0.077 Uiso 1 1 calc R . . . .
C21 C 0.4156(2) 0.1347(4) 0.4659(3) 0.0558(12) Uani 1 1 d . . . . .
C22 C 0.41053(17) 0.2620(4) 0.4864(3) 0.0434(10) Uani 1 1 d . . . . .
C23 C 0.45318(16) 0.3417(4) 0.4805(3) 0.0417(10) Uani 1 1 d . . . . .
C24 C 0.35876(17) 0.3172(4) 0.5161(3) 0.0497(11) Uani 1 1 d . . . . .
H24A H 0.350025 0.383741 0.470890 0.060 Uiso 1 1 calc R . . . .
H24B H 0.362355 0.354491 0.580115 0.060 Uiso 1 1 calc R . . . .
C25 C 0.3141(2) 0.2238(5) 0.5188(4) 0.0679(15) Uani 1 1 d . . . . .
H25A H 0.288355 0.252864 0.565064 0.081 Uiso 1 1 calc R . . . .
H25B H 0.297844 0.220987 0.455122 0.081 Uiso 1 1 calc R . . . .
C26 C 0.3305(3) 0.0959(6) 0.5462(5) 0.0802(17) Uani 1 1 d . . . . .
H26A H 0.300632 0.040732 0.547151 0.096 Uiso 1 1 calc R . . . .
H26B H 0.345417 0.096981 0.611016 0.096 Uiso 1 1 calc R . . . .
C27 C 0.3695(2) 0.0481(5) 0.4748(4) 0.0716(16) Uani 1 1 d . . . . .
H27A H 0.353261 0.039107 0.411509 0.086 Uiso 1 1 calc R . . . .
H27B H 0.381309 -0.033990 0.495354 0.086 Uiso 1 1 calc R . . . .
C28 C 0.44815(16) 0.4775(4) 0.5036(3) 0.0414(10) Uani 1 1 d . . . . .
C29 C 0.45024(16) 0.5225(4) 0.5989(3) 0.0399(10) Uani 1 1 d . . . . .
C30 C 0.44003(18) 0.6480(4) 0.6181(3) 0.0468(11) Uani 1 1 d . . . . .
C31 C 0.42779(19) 0.7267(4) 0.5406(3) 0.0545(12) Uani 1 1 d . . . . .
H31 H 0.419892 0.810035 0.553446 0.065 Uiso 1 1 calc R . . . .
C32 C 0.42700(18) 0.6857(4) 0.4466(3) 0.0502(11) Uani 1 1 d . . . . .
H32 H 0.419593 0.740283 0.395680 0.060 Uiso 1 1 calc R . . . .
C33 C 0.43736(17) 0.5625(4) 0.4292(3) 0.0453(11) Uani 1 1 d . . . . .
C34 C 0.4642(2) 0.4338(5) 0.6802(3) 0.0527(12) Uani 1 1 d . . . . .
H34A H 0.493511 0.383428 0.660003 0.063 Uiso 1 1 calc R . . . .
H34B H 0.435283 0.377639 0.691470 0.063 Uiso 1 1 calc R . . . .
C35 C 0.4776(2) 0.4989(5) 0.7752(3) 0.0637(14) Uani 1 1 d . . . . .
H35A H 0.477384 0.438264 0.827726 0.076 Uiso 1 1 calc R . . . .
H35B H 0.512137 0.533920 0.770683 0.076 Uiso 1 1 calc R . . . .
C36 C 0.4398(2) 0.6011(5) 0.7974(4) 0.0696(15) Uani 1 1 d . . . . .
H36A H 0.447693 0.637498 0.860445 0.083 Uiso 1 1 calc R . . . .
H36B H 0.405028 0.567129 0.799921 0.083 Uiso 1 1 calc R . . . .
C37 C 0.4430(2) 0.7011(5) 0.7192(3) 0.0637(14) Uani 1 1 d . . . . .
H37A H 0.414889 0.760176 0.728297 0.076 Uiso 1 1 calc R . . . .
H37B H 0.475299 0.746481 0.726381 0.076 Uiso 1 1 calc R . . . .
C38 C 0.39670(17) 0.5029(4) 0.2815(3) 0.0455(11) Uani 1 1 d . . . . .
C39 C 0.40607(16) 0.4391(4) 0.1877(3) 0.0445(11) Uani 1 1 d . . . . .
C40 C 0.44328(18) 0.3456(4) 0.1842(3) 0.0504(11) Uani 1 1 d . . . . .
H40 H 0.464523 0.331827 0.237850 0.060 Uiso 1 1 calc R . . . .
C41 C 0.44903(18) 0.2728(5) 0.1019(4) 0.0519(12) Uani 1 1 d . . . . .
H41 H 0.473775 0.209582 0.101187 0.062 Uiso 1 1 calc R . . . .
C42 C 0.41847(18) 0.2924(4) 0.0200(3) 0.0487(11) Uani 1 1 d . . . . .
C43 C 0.38207(16) 0.3906(4) 0.0211(3) 0.0443(10) Uani 1 1 d . . . . .
C44 C 0.37586(16) 0.4667(4) 0.1059(3) 0.0423(10) Uani 1 1 d . . . . .
C45 C 0.34001(18) 0.5686(5) 0.1017(3) 0.0516(12) Uani 1 1 d . . . . .
H45 H 0.336029 0.620377 0.155623 0.062 Uiso 1 1 calc R . . . .
C46 C 0.3119(2) 0.5905(5) 0.0209(4) 0.0617(13) Uani 1 1 d . . . . .
H46 H 0.289918 0.659455 0.019590 0.074 Uiso 1 1 calc R . . . .
C47 C 0.31466(19) 0.5118(5) -0.0626(3) 0.0562(12) Uani 1 1 d . . . . .
C48 C 0.35060(18) 0.4120(5) -0.0623(3) 0.0500(11) Uani 1 1 d . . . . .
C49 C 0.3543(2) 0.3315(5) -0.1436(3) 0.0568(13) Uani 1 1 d . . . . .
C50 C 0.3915(2) 0.2333(5) -0.1416(4) 0.0629(15) Uani 1 1 d . . . . .
H50 H 0.394351 0.180447 -0.195180 0.076 Uiso 1 1 calc R . . . .
C51 C 0.4225(2) 0.2147(5) -0.0647(4) 0.0587(13) Uani 1 1 d . . . . .
H51 H 0.446858 0.150620 -0.066328 0.070 Uiso 1 1 calc R . . . .
C52 C 0.3218(2) 0.3514(7) -0.2228(4) 0.0721(17) Uani 1 1 d . . . . .
H52 H 0.323689 0.298134 -0.276273 0.086 Uiso 1 1 calc R . . . .
C53 C 0.2869(3) 0.4491(7) -0.2232(4) 0.083(2) Uani 1 1 d . . . . .
H53 H 0.265619 0.461215 -0.276993 0.099 Uiso 1 1 calc R . . . .
C54 C 0.2833(2) 0.5282(6) -0.1453(4) 0.0740(16) Uani 1 1 d . . . . .
H54 H 0.259770 0.593978 -0.147040 0.089 Uiso 1 1 calc R . . . .


_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 1.375(6) . ?
O1 C18 1.406(6) . ?
O2 C1 1.193(6) . ?
O3 C33 1.414(5) . ?
O3 C38 1.353(5) . ?
O4 C38 1.198(5) . ?
C1 C2 1.486(8) . ?
C2 C3 1.392(8) . ?
C2 C7 1.410(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(10) . ?
C5 C6 1.451(9) . ?
C5 C14 1.431(10) . ?
C6 C7 1.405(7) . ?
C6 C11 1.394(8) . ?
C7 C8 1.450(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.403(8) . ?
C10 C11 1.417(8) . ?
C10 C17 1.395(8) . ?
C11 C12 1.460(8) . ?
C12 C13 1.413(10) . ?
C12 C15 1.401(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.317(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.304(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(7) . ?
C18 C23 1.379(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(7) . ?
C21 C22 1.394(6) . ?
C21 C27 1.513(7) . ?
C22 C23 1.395(6) . ?
C22 C24 1.517(6) . ?
C23 C28 1.491(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.527(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.479(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.497(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.395(6) . ?
C28 C33 1.394(6) . ?
C29 C30 1.392(6) . ?
C29 C34 1.509(6) . ?
C30 C31 1.392(6) . ?
C30 C37 1.501(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.364(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.517(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.495(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.517(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.477(6) . ?
C39 C40 1.387(6) . ?
C39 C44 1.400(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(7) . ?
C42 C43 1.409(7) . ?
C42 C51 1.433(6) . ?
C43 C44 1.429(6) . ?
C43 C48 1.422(6) . ?
C44 C45 1.430(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.347(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.423(7) . ?
C47 C48 1.414(7) . ?
C47 C54 1.406(7) . ?
C48 C49 1.413(7) . ?
C49 C50 1.422(8) . ?
C49 C52 1.390(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.340(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.379(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.367(9) . ?
C54 H54 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
C1 O1 C18 118.6(4) . . ?
C38 O3 C33 118.0(3) . . ?
O1 C1 C2 112.0(4) . . ?
O2 C1 O1 123.1(5) . . ?
O2 C1 C2 124.6(5) . . ?
C3 C2 C1 115.4(5) . . ?
C3 C2 C7 119.1(5) . . ?
C7 C2 C1 125.6(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(6) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 C14 124.4(7) . . ?
C14 C5 C6 116.2(7) . . ?
C7 C6 C5 118.4(6) . . ?
C11 C6 C5 120.3(6) . . ?
C11 C6 C7 121.3(5) . . ?
C2 C7 C8 122.1(5) . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 C8 117.7(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 119.4(5) . . ?
C17 C10 C9 122.4(6) . . ?
C17 C10 C11 118.2(6) . . ?
C6 C11 C10 119.8(5) . . ?
C6 C11 C12 120.5(6) . . ?
C10 C11 C12 119.7(6) . . ?
C13 C12 C11 117.1(7) . . ?
C15 C12 C11 115.5(7) . . ?
C15 C12 C13 127.5(7) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(7) . . ?
C14 C13 H13 118.9 . . ?
C5 C14 H14 118.1 . . ?
C13 C14 C5 123.7(8) . . ?
C13 C14 H14 118.1 . . ?
C12 C15 H15 117.5 . . ?
C16 C15 C12 125.0(8) . . ?
C16 C15 H15 117.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(8) . . ?
C17 C16 H16 120.0 . . ?
C10 C17 H17 119.3 . . ?
C16 C17 C10 121.5(8) . . ?
C16 C17 H17 119.3 . . ?
C19 C18 O1 120.9(4) . . ?
C23 C18 O1 117.1(4) . . ?
C23 C18 C19 121.8(5) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(5) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 C27 120.3(5) . . ?
C22 C21 C27 120.4(5) . . ?
C21 C22 C24 121.1(4) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 C24 118.3(4) . . ?
C18 C23 C22 118.1(4) . . ?
C18 C23 C28 121.1(4) . . ?
C22 C23 C28 120.9(4) . . ?
C22 C24 H24A 108.6 . . ?
C22 C24 H24B 108.6 . . ?
C22 C24 C25 114.8(4) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 113.1(5) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25 C26 C27 109.9(5) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C21 C27 H27A 109.2 . . ?
C21 C27 H27B 109.2 . . ?
C26 C27 C21 112.0(4) . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C23 122.0(4) . . ?
C33 C28 C23 119.7(4) . . ?
C33 C28 C29 118.1(4) . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 C34 119.2(4) . . ?
C30 C29 C34 120.6(4) . . ?
C29 C30 C37 122.0(4) . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 C37 119.4(4) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.3(4) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.2(4) . . ?
C33 C32 H32 120.9 . . ?
C28 C33 O3 116.4(4) . . ?
C32 C33 O3 120.8(4) . . ?
C32 C33 C28 122.7(4) . . ?
C29 C34 H34A 108.8 . . ?
C29 C34 H34B 108.8 . . ?
C29 C34 C35 113.8(4) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.2(4) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C35 C36 C37 109.5(4) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C30 C37 C36 112.7(4) . . ?
C30 C37 H37A 109.0 . . ?
C30 C37 H37B 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
O3 C38 C39 111.5(4) . . ?
O4 C38 O3 122.4(4) . . ?
O4 C38 C39 126.1(4) . . ?
C40 C39 C38 118.4(4) . . ?
C40 C39 C44 120.7(4) . . ?
C44 C39 C38 120.8(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.1(4) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 118.8(4) . . ?
C41 C42 C51 121.9(5) . . ?
C43 C42 C51 119.2(4) . . ?
C42 C43 C44 120.5(4) . . ?
C42 C43 C48 119.5(4) . . ?
C48 C43 C44 120.0(4) . . ?
C39 C44 C43 118.2(4) . . ?
C39 C44 C45 123.6(4) . . ?
C45 C44 C43 118.2(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(5) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.3(5) . . ?
C47 C46 H46 118.9 . . ?
C48 C47 C46 118.4(4) . . ?
C54 C47 C46 123.3(5) . . ?
C54 C47 C48 118.3(5) . . ?
C47 C48 C43 120.0(4) . . ?
C47 C48 C49 120.1(5) . . ?
C49 C48 C43 120.0(5) . . ?
C48 C49 C50 118.7(5) . . ?
C52 C49 C48 119.0(5) . . ?
C52 C49 C50 122.4(5) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.9(5) . . ?
C51 C50 H50 119.1 . . ?
C42 C51 H51 119.7 . . ?
C50 C51 C42 120.7(5) . . ?
C50 C51 H51 119.7 . . ?
C49 C52 H52 119.5 . . ?
C53 C52 C49 120.9(5) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C47 C54 H54 119.4 . . ?
C53 C54 C47 121.1(6) . . ?
C53 C54 H54 119.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mx8173
_database_code_depnum_ccdc_archive 'CCDC 2104395'
loop_
_audit_author_name
_audit_author_address
'Jianlei Han'
;The National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2019-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H30 O4'
_chemical_formula_sum            'C54 H30 O4'
_chemical_formula_weight         742.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2762(4)
_cell_length_b                   13.1669(5)
_cell_length_c                   26.8750(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3636.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      25.5850
_cell_measurement_theta_min      2.1480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.451
_diffrn_reflns_theta_min         1.722
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00  75.00   0.50   41.96    --  -14.10  45.00  47.60  356
  2  ω   -103.00  75.00   0.50   41.96    --  -14.10  45.00  -9.48  356
  3  ω   -103.00  16.00   0.50   41.96    --  -14.10  45.00 166.79  238
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247962000
_diffrn_orient_matrix_UB_12      -0.0428442000
_diffrn_orient_matrix_UB_13      0.0129214000
_diffrn_orient_matrix_UB_21      -0.0603785000
_diffrn_orient_matrix_UB_22      -0.0252571000
_diffrn_orient_matrix_UB_23      -0.0031657000
_diffrn_orient_matrix_UB_31      0.0224965000
_diffrn_orient_matrix_UB_32      -0.0206812000
_diffrn_orient_matrix_UB_33      -0.0227912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                6872
_reflns_number_total             9943
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2333 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.040
_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)+(0.0535P)²+0.1931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1252
_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:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C43(H43),
 C44(H44), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51)
;
_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 0.46833(17) 0.68005(13) 0.43935(6) 0.0350(4) Uani 1 1 d . . . . .
O2 O 0.4376(2) 0.70358(15) 0.35733(7) 0.0494(5) Uani 1 1 d . . . . .
O3 O 0.62569(19) 0.52980(14) 0.54149(6) 0.0375(4) Uani 1 1 d . . . . .
O4 O 0.6557(3) 0.69404(16) 0.56168(8) 0.0625(6) Uani 1 1 d . . . . .
C1 C 0.5033(2) 0.50453(19) 0.44813(8) 0.0280(5) Uani 1 1 d . . . . .
C2 C 0.4191(2) 0.58082(19) 0.43631(9) 0.0328(6) Uani 1 1 d . . . . .
C3 C 0.2880(3) 0.5651(2) 0.42550(10) 0.0395(6) Uani 1 1 d . . . . .
H3 H 0.234097 0.619201 0.417117 0.047 Uiso 1 1 calc R . . . .
C4 C 0.2407(3) 0.4682(2) 0.42754(10) 0.0389(6) Uani 1 1 d . . . . .
H4 H 0.153705 0.456364 0.419976 0.047 Uiso 1 1 calc R . . . .
C5 C 0.3208(2) 0.3862(2) 0.44082(9) 0.0318(5) Uani 1 1 d . . . . .
C6 C 0.2718(3) 0.2858(2) 0.44514(9) 0.0383(6) Uani 1 1 d . . . . .
H6 H 0.184613 0.273015 0.438296 0.046 Uiso 1 1 calc R . . . .
C7 C 0.3504(3) 0.2088(2) 0.45909(10) 0.0426(7) Uani 1 1 d . . . . .
H7 H 0.316901 0.143475 0.461820 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4816(3) 0.2264(2) 0.46944(10) 0.0395(6) Uani 1 1 d . . . . .
H8 H 0.534360 0.172609 0.479221 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5333(3) 0.32110(19) 0.46543(9) 0.0343(6) Uani 1 1 d . . . . .
H9 H 0.621180 0.331405 0.471951 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4539(2) 0.40397(18) 0.45136(8) 0.0274(5) Uani 1 1 d . . . . .
C11 C 0.4782(3) 0.7342(2) 0.39648(10) 0.0351(6) Uani 1 1 d . . . . .
C12 C 0.5483(3) 0.8305(2) 0.40517(9) 0.0333(6) Uani 1 1 d . . . . .
C13 C 0.6466(3) 0.8328(2) 0.44114(10) 0.0375(6) Uani 1 1 d . . . . .
H13 H 0.661656 0.775942 0.460868 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7208(3) 0.9180(2) 0.44747(10) 0.0399(6) Uani 1 1 d . . . . .
H14 H 0.786955 0.917219 0.471071 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7008(3) 1.0053(2) 0.42003(9) 0.0360(6) Uani 1 1 d . . . . .
C16 C 0.7793(3) 1.0937(2) 0.42506(10) 0.0399(6) Uani 1 1 d . . . . .
H16 H 0.846664 1.093751 0.448184 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7589(3) 1.1765(2) 0.39743(11) 0.0465(7) Uani 1 1 d . . . . .
H17 H 0.812936 1.232580 0.401466 0.056 Uiso 1 1 calc R . . . .
C18 C 0.6551(3) 1.1809(2) 0.36157(10) 0.0396(6) Uani 1 1 d . . . . .
C19 C 0.6323(4) 1.2659(2) 0.33273(12) 0.0555(8) Uani 1 1 d . . . . .
H19 H 0.685900 1.322445 0.336064 0.067 Uiso 1 1 calc R . . . .
C20 C 0.5316(4) 1.2680(3) 0.29923(14) 0.0651(10) Uani 1 1 d . . . . .
H20 H 0.517773 1.325907 0.280128 0.078 Uiso 1 1 calc R . . . .
C21 C 0.4506(4) 1.1855(2) 0.29351(13) 0.0581(9) Uani 1 1 d . . . . .
H21 H 0.381813 1.188413 0.271061 0.070 Uiso 1 1 calc R . . . .
C22 C 0.4712(3) 1.0981(2) 0.32111(10) 0.0416(6) Uani 1 1 d . . . . .
C23 C 0.3917(3) 1.0100(2) 0.31671(10) 0.0450(7) Uani 1 1 d . . . . .
H23 H 0.320305 1.012249 0.295480 0.054 Uiso 1 1 calc R . . . .
C24 C 0.4151(3) 0.9240(2) 0.34179(10) 0.0384(6) Uani 1 1 d . . . . .
H24 H 0.361973 0.867744 0.336707 0.046 Uiso 1 1 calc R . . . .
C25 C 0.5215(2) 0.91736(19) 0.37648(9) 0.0318(6) Uani 1 1 d . . . . .
C26 C 0.5977(3) 1.00577(19) 0.38421(9) 0.0318(6) Uani 1 1 d . . . . .
C27 C 0.5753(3) 1.0948(2) 0.35585(9) 0.0358(6) Uani 1 1 d . . . . .
C28 C 0.6446(2) 0.52776(17) 0.45355(9) 0.0285(5) Uani 1 1 d . . . . .
C29 C 0.7022(2) 0.54309(18) 0.49858(9) 0.0320(5) Uani 1 1 d . . . . .
C30 C 0.8348(3) 0.5656(2) 0.50366(10) 0.0405(6) Uani 1 1 d . . . . .
H30 H 0.870628 0.575421 0.535070 0.049 Uiso 1 1 calc R . . . .
C31 C 0.9106(3) 0.5730(2) 0.46252(11) 0.0431(7) Uani 1 1 d . . . . .
H31 H 0.998493 0.588286 0.465940 0.052 Uiso 1 1 calc R . . . .
C32 C 0.8578(3) 0.55770(19) 0.41443(10) 0.0352(6) Uani 1 1 d . . . . .
C33 C 0.9345(3) 0.5648(2) 0.37101(11) 0.0460(7) Uani 1 1 d . . . . .
H33 H 1.023052 0.578222 0.373841 0.055 Uiso 1 1 calc R . . . .
C34 C 0.8813(3) 0.5523(2) 0.32517(12) 0.0523(8) Uani 1 1 d . . . . .
H34 H 0.933036 0.557602 0.296908 0.063 Uiso 1 1 calc R . . . .
C35 C 0.7485(3) 0.5313(2) 0.32058(11) 0.0482(7) Uani 1 1 d . . . . .
H35 H 0.712511 0.522741 0.289115 0.058 Uiso 1 1 calc R . . . .
C36 C 0.6710(3) 0.5234(2) 0.36162(9) 0.0359(6) Uani 1 1 d . . . . .
H36 H 0.582842 0.509680 0.357681 0.043 Uiso 1 1 calc R . . . .
C37 C 0.7224(2) 0.53547(18) 0.40984(9) 0.0303(5) Uani 1 1 d . . . . .
C38 C 0.6095(3) 0.6129(2) 0.57193(10) 0.0413(7) Uani 1 1 d . . . . .
C39 C 0.5236(3) 0.5937(2) 0.61478(10) 0.0399(6) Uani 1 1 d . . . . .
C40 C 0.4432(3) 0.6741(2) 0.62784(11) 0.0505(8) Uani 1 1 d . . . . .
H40 H 0.449934 0.734640 0.610241 0.061 Uiso 1 1 calc R . . . .
C41 C 0.3535(3) 0.6674(2) 0.66603(12) 0.0528(8) Uani 1 1 d . . . . .
H41 H 0.300911 0.722842 0.673520 0.063 Uiso 1 1 calc R . . . .
C42 C 0.3417(3) 0.5791(3) 0.69298(11) 0.0490(8) Uani 1 1 d . . . . .
C43 C 0.2499(3) 0.5690(3) 0.73270(12) 0.0590(9) Uani 1 1 d . . . . .
H43 H 0.196394 0.623707 0.740538 0.071 Uiso 1 1 calc R . . . .
C44 C 0.2391(3) 0.4826(3) 0.75898(12) 0.0632(10) Uani 1 1 d . . . . .
H44 H 0.178574 0.478965 0.784646 0.076 Uiso 1 1 calc R . . . .
C45 C 0.3175(3) 0.3969(3) 0.74851(10) 0.0516(8) Uani 1 1 d . . . . .
C46 C 0.3068(4) 0.3059(3) 0.77401(11) 0.0657(11) Uani 1 1 d . . . . .
H46 H 0.246819 0.300734 0.799805 0.079 Uiso 1 1 calc R . . . .
C47 C 0.3822(4) 0.2227(3) 0.76232(12) 0.0679(11) Uani 1 1 d . . . . .
H47 H 0.371847 0.162072 0.779651 0.081 Uiso 1 1 calc R . . . .
C48 C 0.4728(3) 0.2298(3) 0.72495(11) 0.0583(9) Uani 1 1 d . . . . .
H48 H 0.523798 0.173555 0.717277 0.070 Uiso 1 1 calc R . . . .
C49 C 0.4901(3) 0.3202(2) 0.69805(10) 0.0430(7) Uani 1 1 d . . . . .
C50 C 0.5853(3) 0.3306(2) 0.66015(10) 0.0417(7) Uani 1 1 d . . . . .
H50 H 0.640691 0.276261 0.653855 0.050 Uiso 1 1 calc R . . . .
C51 C 0.5988(3) 0.4154(2) 0.63303(9) 0.0378(6) Uani 1 1 d . . . . .
H51 H 0.661811 0.418349 0.608249 0.045 Uiso 1 1 calc R . . . .
C52 C 0.5157(3) 0.5026(2) 0.64204(9) 0.0352(6) Uani 1 1 d . . . . .
C53 C 0.4239(3) 0.4948(2) 0.68183(9) 0.0376(6) Uani 1 1 d . . . . .
C54 C 0.4113(3) 0.4040(3) 0.70931(10) 0.0424(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.403(3) . ?
O1 C11 1.359(3) . ?
O2 C11 1.202(3) . ?
O3 C29 1.406(3) . ?
O3 C38 1.376(3) . ?
O4 C38 1.201(3) . ?
C1 C2 1.363(3) . ?
C1 C10 1.421(3) . ?
C1 C28 1.491(3) . ?
C2 C3 1.394(4) . ?
C3 C4 1.366(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.419(4) . ?
C5 C10 1.415(3) . ?
C6 C7 1.350(4) . ?
C7 C8 1.396(4) . ?
C8 C9 1.359(4) . ?
C9 C10 1.414(3) . ?
C11 C12 1.476(4) . ?
C12 C13 1.399(4) . ?
C12 C25 1.407(3) . ?
C13 C14 1.368(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.422(4) . ?
C15 C26 1.431(3) . ?
C16 C17 1.336(4) . ?
C17 C18 1.439(4) . ?
C18 C19 1.382(4) . ?
C18 C27 1.407(4) . ?
C19 C20 1.372(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.385(4) . ?
C22 C23 1.424(4) . ?
C22 C27 1.420(4) . ?
C23 C24 1.340(4) . ?
C24 C25 1.439(4) . ?
C25 C26 1.419(4) . ?
C26 C27 1.417(4) . ?
C28 C29 1.362(3) . ?
C28 C37 1.425(3) . ?
C29 C30 1.402(4) . ?
C30 C31 1.356(4) . ?
C31 C32 1.416(4) . ?
C32 C33 1.411(4) . ?
C32 C37 1.428(4) . ?
C33 C34 1.358(4) . ?
C34 C35 1.397(5) . ?
C35 C36 1.365(4) . ?
C36 C37 1.408(3) . ?
C38 C39 1.473(4) . ?
C39 C40 1.387(4) . ?
C39 C52 1.407(4) . ?
C40 C41 1.382(4) . ?
C41 C42 1.376(5) . ?
C42 C43 1.431(4) . ?
C42 C53 1.426(4) . ?
C43 C44 1.344(5) . ?
C44 C45 1.414(5) . ?
C45 C46 1.385(5) . ?
C45 C54 1.431(4) . ?
C46 C47 1.379(6) . ?
C47 C48 1.373(5) . ?
C48 C49 1.404(4) . ?
C49 C50 1.419(4) . ?
C49 C54 1.401(4) . ?
C50 C51 1.341(4) . ?
C51 C52 1.451(4) . ?
C52 C53 1.430(4) . ?
C53 C54 1.412(4) . ?

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
C11 O1 C2 117.81(19) . . ?
C38 O3 C29 117.1(2) . . ?
C2 C1 C10 118.3(2) . . ?
C2 C1 C28 119.3(2) . . ?
C10 C1 C28 122.2(2) . . ?
C1 C2 O1 116.4(2) . . ?
C1 C2 C3 123.5(2) . . ?
C3 C2 O1 119.9(2) . . ?
C4 C3 C2 118.3(2) . . ?
C3 C4 C5 121.3(2) . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 C10 119.3(2) . . ?
C10 C5 C6 118.7(2) . . ?
C7 C6 C5 120.6(2) . . ?
C6 C7 C8 120.6(3) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 C10 120.2(3) . . ?
C5 C10 C1 119.1(2) . . ?
C9 C10 C1 122.0(2) . . ?
C9 C10 C5 118.9(2) . . ?
O1 C11 C12 110.7(2) . . ?
O2 C11 O1 122.7(2) . . ?
O2 C11 C12 126.6(2) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 C25 120.2(2) . . ?
C25 C12 C11 121.0(2) . . ?
C14 C13 C12 120.4(2) . . ?
C13 C14 C15 122.3(3) . . ?
C14 C15 C16 123.0(3) . . ?
C14 C15 C26 118.2(2) . . ?
C16 C15 C26 118.7(2) . . ?
C17 C16 C15 121.7(3) . . ?
C16 C17 C18 121.4(3) . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 C27 119.5(3) . . ?
C27 C18 C17 118.2(2) . . ?
C20 C19 C18 120.8(3) . . ?
C19 C20 C21 120.9(3) . . ?
C20 C21 C22 120.2(3) . . ?
C21 C22 C23 123.0(3) . . ?
C21 C22 C27 119.5(3) . . ?
C27 C22 C23 117.5(2) . . ?
C24 C23 C22 123.0(3) . . ?
C23 C24 C25 120.9(3) . . ?
C12 C25 C24 123.6(2) . . ?
C12 C25 C26 118.6(2) . . ?
C26 C25 C24 117.7(2) . . ?
C25 C26 C15 120.3(2) . . ?
C27 C26 C15 119.1(2) . . ?
C27 C26 C25 120.7(2) . . ?
C18 C27 C22 119.1(2) . . ?
C18 C27 C26 120.8(2) . . ?
C26 C27 C22 120.1(2) . . ?
C29 C28 C1 122.7(2) . . ?
C29 C28 C37 118.6(2) . . ?
C37 C28 C1 118.7(2) . . ?
C28 C29 O3 117.9(2) . . ?
C28 C29 C30 122.7(2) . . ?
C30 C29 O3 119.3(2) . . ?
C31 C30 C29 119.6(3) . . ?
C30 C31 C32 120.9(2) . . ?
C31 C32 C37 118.8(2) . . ?
C33 C32 C31 122.1(2) . . ?
C33 C32 C37 119.1(3) . . ?
C34 C33 C32 121.1(3) . . ?
C33 C34 C35 119.8(3) . . ?
C36 C35 C34 120.9(3) . . ?
C35 C36 C37 121.1(3) . . ?
C28 C37 C32 119.4(2) . . ?
C36 C37 C28 122.7(2) . . ?
C36 C37 C32 117.9(2) . . ?
O3 C38 C39 113.6(2) . . ?
O4 C38 O3 121.6(2) . . ?
O4 C38 C39 124.7(3) . . ?
C40 C39 C38 115.1(3) . . ?
C40 C39 C52 118.9(3) . . ?
C52 C39 C38 126.0(3) . . ?
C41 C40 C39 122.5(3) . . ?
C42 C41 C40 120.2(3) . . ?
C41 C42 C43 121.9(3) . . ?
C41 C42 C53 119.7(3) . . ?
C53 C42 C43 118.4(3) . . ?
C44 C43 C42 121.6(3) . . ?
C43 C44 C45 121.6(3) . . ?
C44 C45 C54 118.6(3) . . ?
C46 C45 C44 123.1(3) . . ?
C46 C45 C54 118.3(3) . . ?
C47 C46 C45 122.0(3) . . ?
C48 C47 C46 119.6(3) . . ?
C47 C48 C49 121.3(4) . . ?
C48 C49 C50 122.6(3) . . ?
C54 C49 C48 118.9(3) . . ?
C54 C49 C50 118.5(3) . . ?
C51 C50 C49 122.8(3) . . ?
C50 C51 C52 120.5(2) . . ?
C39 C52 C51 123.6(2) . . ?
C39 C52 C53 119.2(2) . . ?
C53 C52 C51 117.1(2) . . ?
C42 C53 C52 119.5(3) . . ?
C54 C53 C42 119.6(3) . . ?
C54 C53 C52 120.9(3) . . ?
C49 C54 C45 119.8(3) . . ?
C49 C54 C53 120.1(2) . . ?
C53 C54 C45 120.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.363
_oxdiff_exptl_absorpt_empirical_full_min 0.507
####################################################################### 
# 
# 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_tx6961
_database_code_depnum_ccdc_archive 'CCDC 2104397'
loop_
_audit_author_name
_audit_author_address
'Jianlei Han'
;The National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H34 O3'
_chemical_formula_sum            'C39 H34 O3'
_chemical_formula_weight         550.66
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.96470(10)
_cell_length_b                   18.78190(10)
_cell_length_c                   14.28420(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.4040(10)
_cell_angle_gamma                90
_cell_volume                     2910.07(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38101
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      74.5500
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense colourless'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54676
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.238
_diffrn_reflns_theta_min         3.127
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  25.00   0.50    0.06    --  -47.57  89.00 -76.00  202
  2  ω    -24.00  76.00   0.50    0.06    --   47.57 -89.00 167.00  200
  3  ω   -168.00 -79.00   0.50    0.20    --  -99.00 -89.00 167.00  178
  4  ω   -105.00 -26.00   0.50    0.20    --  -99.00  89.00 -76.00  158
  5  ω     31.00 106.00   0.50    0.20    --  103.25 -89.00 167.00  150
  6  ω     86.00 169.00   0.50    0.20    --  103.25  89.00 -76.00  166
  7  ω   -119.00 -25.00   0.50    0.06    --  -47.57 -77.00 120.00  188
  8  ω   -168.00 -82.00   0.50    0.20    --  -99.00 -61.00-120.00  172
  9  ω   -168.00 -82.00   0.50    0.20    --  -99.00 -61.00-150.00  172
 10  ω     91.00 169.00   0.50    0.20    --  103.25  30.00  60.00  156
 11  ω     31.00  75.00   0.50    0.20    --  103.25 -61.00 150.00   88
 12  ω     31.00 106.00   0.50    0.20    --  103.25 -94.00 -30.00  150
 13  ω     90.00 169.00   0.50    0.20    --  103.25  15.00  30.00  158
 14  ω   -119.00 -25.00   0.50    0.06    --  -47.57 -77.00-120.00  188
 15  ω     25.00 120.00   0.50    0.06    --   47.57  77.00 -90.00  190
 16  ω     25.00 120.00   0.50    0.06    --   47.57  77.00   0.00  190
 17  ω   -168.00 -76.00   0.50    0.20    --  -99.00 -77.00 120.00  184
 18  ω   -168.00 -76.00   0.50    0.20    --  -99.00 -77.00 -60.00  184
 19  ω    -68.00 -26.00   0.50    0.20    --  -99.00  61.00 120.00   84
 20  ω   -168.00 -82.00   0.50    0.20    --  -99.00 -61.00-180.00  172
 21  ω     31.00 106.00   0.50    0.20    --  103.25 -94.00  60.00  150
 22  ω     31.00  75.00   0.50    0.20    --  103.25 -61.00  90.00   88
 23  ω   -119.00 -33.00   0.50    0.06    --  -47.57 -57.00 -60.00  172
 24  ω   -119.00 -33.00   0.50    0.06    --  -47.57 -57.00 150.00  172
 25  ω   -119.00 -33.00   0.50    0.06    --  -47.57 -57.00  30.00  172
 26  ω   -168.00 -76.00   0.50    0.20    --  -99.00 -77.00  30.00  184
 27  ω   -168.00 -82.00   0.50    0.20    --  -99.00 -61.00 -30.00  172
 28  ω    -68.00 -26.00   0.50    0.20    --  -99.00  61.00-120.00   84
 29  ω   -168.00 -76.00   0.50    0.20    --  -99.00 -77.00 -90.00  184
 30  ω     31.00  75.00   0.50    0.20    --  103.25 -61.00 -30.00   88
 31  ω     31.00 106.00   0.50    0.20    --  103.25 -94.00 -90.00  150
 32  ω     25.00 120.00   0.50    0.06    --   47.57  77.00-180.00  190
 33  ω     25.00  92.00   0.50    0.06    --   47.57  77.00  90.00  134
 34  ω     19.00  95.00   0.50    0.06    --   47.57-125.00 150.00  152
;
_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      -0.0310821000
_diffrn_orient_matrix_UB_12      0.0515833000
_diffrn_orient_matrix_UB_13      -0.0839082000
_diffrn_orient_matrix_UB_21      -0.0533376000
_diffrn_orient_matrix_UB_22      0.0534223000
_diffrn_orient_matrix_UB_23      0.0651573000
_diffrn_orient_matrix_UB_31      0.1279543000
_diffrn_orient_matrix_UB_32      0.0348143000
_diffrn_orient_matrix_UB_33      0.0242746000
_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         0.886
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                10889
_reflns_number_total             11441
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 4836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         11441
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.087
_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)+(0.0655P)²+0.2660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22B-C21B
 1.54 with sigma of 0.01
 O3B-C21B = O3A-C21A
 1.47 with sigma of 0.01
 O3B-C2A = O3A-C2A
 1.37 with sigma of 0.01
3. Others
 Sof(O3B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(1)
 Sof(O3A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=FVAR(1)
 Sof(H6AC)=Sof(H6AD)=Sof(H9AC)=Sof(H9AD)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C7B)=
 Sof(H7BA)=Sof(H7BB)=1-FVAR(2)
 Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H9AA)=Sof(H9AB)=FVAR(2)
 Sof(H13C)=Sof(H13D)=Sof(H16C)=Sof(H16D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=
 Sof(C14B)=Sof(H14C)=Sof(H14D)=1-FVAR(3)
 Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=
 Sof(H15B)=Sof(H16A)=Sof(H16B)=FVAR(3)
 Sof(H6BG)=Sof(H6BH)=Sof(H9BG)=Sof(H9BH)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=1-FVAR(4)
 Sof(H6AE)=Sof(H6AF)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H9AE)=Sof(H9AF)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6AE,H6AF), C6(H6BG,H6BH), C7(H7A,H7B), C8(H8A,H8B), C9(H9AE,H9AF),
 C9(H9BG,H9BH), C13(H13E,H13F), C14(H14E,H14F), C15(H15E,H15F), C16(H16E,H16F),
 C21(H21E,H21F), C6A(H6AA,H6AB), C6A(H6AC,H6AD), C7A(H7AA,H7AB), C8A(H8AA,H8AB),
  C9A(H9AA,H9AB), C9A(H9AC,H9AD), C13A(H13A,H13B), C13A(H13C,H13D), C14A(H14A,
 H14B), C15A(H15A,H15B), C16A(H16A,H16B), C16A(H16C,H16D), C21A(H21A,H21B),
 C21B(H21C,H21D), C8B(H8BA,H8BB), C7B(H7BA,H7BB), C15B(H15C,H15D), C14B(H14C,
 H14D), C40(H40A,H40B), C41(H41A,H41B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C18(H18), C19(H19), C25(H25), C26(H26), C28(H28), C29(H29),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C3A(H3A), C4A(H4A),
 C18A(H18A), C19A(H19A), C25A(H25A), C26A(H26A), C28A(H28A), C29A(H29A),
 C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A)
4.c Idealised Me refined as rotating group:
 C22(H22G,H22H,H22I), C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;
_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 0.03255(14) 0.26572(8) 0.69511(11) 0.0392(3) Uani 1 1 d . . . . .
O2 O 0.16507(15) 0.35200(10) 0.66911(17) 0.0588(5) Uani 1 1 d . . . . .
O3 O 0.27595(16) 0.29927(10) 0.91293(12) 0.0508(4) Uani 1 1 d . . . . .
C1 C 0.11732(19) 0.21542(12) 0.87851(15) 0.0351(4) Uani 1 1 d . . . . .
C2 C 0.1715(2) 0.26935(12) 0.93818(16) 0.0396(5) Uani 1 1 d . . . . .
C3 C 0.1210(2) 0.28861(14) 1.01860(16) 0.0444(5) Uani 1 1 d . . . . .
H3 H 0.156465 0.324789 1.057949 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0179(2) 0.25339(13) 1.03908(16) 0.0462(6) Uani 1 1 d . . . . .
H4 H -0.015470 0.266327 1.092866 0.055 Uiso 1 1 calc R U . . .
C5 C -0.0380(2) 0.19916(13) 0.98196(17) 0.0441(5) Uani 1 1 d . . . . .
C6 C -0.1475(3) 0.16016(16) 1.0107(2) 0.0615(7) Uani 1 1 d . . . . .
H6AE H -0.119562 0.131242 1.065981 0.074 Uiso 0.550(13) 1 calc R U P A 1
H6AF H -0.205518 0.194846 1.028569 0.074 Uiso 0.550(13) 1 calc R U P A 1
H6BG H -0.130423 0.150011 1.077965 0.074 Uiso 0.450(13) 1 calc R U P A 2
H6BH H -0.218552 0.191499 1.000661 0.074 Uiso 0.450(13) 1 calc R U P A 2
C7 C -0.2113(7) 0.1145(5) 0.9364(7) 0.064(2) Uani 0.550(13) 1 d . . P A 1
H7A H -0.262974 0.143780 0.890826 0.077 Uiso 0.550(13) 1 calc R U P A 1
H7B H -0.264539 0.081919 0.964273 0.077 Uiso 0.550(13) 1 calc R U P A 1
C8 C -0.1221(7) 0.0709(3) 0.8843(5) 0.0555(18) Uani 0.550(13) 1 d . . P A 1
H8A H -0.069178 0.041614 0.929106 0.067 Uiso 0.550(13) 1 calc R U P A 1
H8B H -0.168566 0.039888 0.837819 0.067 Uiso 0.550(13) 1 calc R U P A 1
C9 C -0.0448(2) 0.12193(14) 0.8358(2) 0.0510(6) Uani 1 1 d . . . . .
H9AE H 0.020510 0.095531 0.812307 0.061 Uiso 0.550(13) 1 calc R U P A 1
H9AF H -0.095986 0.143090 0.781799 0.061 Uiso 0.550(13) 1 calc R U P A 1
H9BG H 0.009709 0.080992 0.843032 0.061 Uiso 0.450(13) 1 calc R U P A 2
H9BH H -0.050486 0.138076 0.770771 0.061 Uiso 0.450(13) 1 calc R U P A 2
C10 C 0.0116(2) 0.18034(12) 0.90021(16) 0.0388(5) Uani 1 1 d . . . . .
C11 C 0.17529(19) 0.19241(11) 0.79463(15) 0.0343(4) Uani 1 1 d . . . . .
C12 C 0.2723(2) 0.14238(12) 0.80484(15) 0.0360(4) Uani 1 1 d . . . . .
C13 C 0.3212(2) 0.11554(15) 0.90256(17) 0.0473(6) Uani 1 1 d . . . . .
H13E H 0.333681 0.155861 0.945322 0.057 Uiso 1 1 calc R U . . .
H13F H 0.259548 0.085022 0.924041 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4399(3) 0.0749(2) 0.9086(2) 0.0797(11) Uani 1 1 d . . . . .
H14E H 0.507627 0.108555 0.913102 0.096 Uiso 1 1 calc R U . . .
H14F H 0.450530 0.046777 0.966164 0.096 Uiso 1 1 calc R U . . .
C15 C 0.4471(3) 0.0278(2) 0.8287(2) 0.0750(10) Uani 1 1 d . . . . .
H15E H 0.388004 -0.010515 0.830228 0.090 Uiso 1 1 calc R U . . .
H15F H 0.528624 0.006627 0.835853 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4225(2) 0.06348(14) 0.73432(19) 0.0494(6) Uani 1 1 d . . . . .
H16E H 0.402227 0.027365 0.686017 0.059 Uiso 1 1 calc R U . . .
H16F H 0.497475 0.086925 0.722147 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3198(2) 0.11767(12) 0.72537(16) 0.0380(5) Uani 1 1 d . . . . .
C18 C 0.2698(2) 0.14345(13) 0.63625(15) 0.0414(5) Uani 1 1 d . . . . .
H18 H 0.300246 0.126513 0.583040 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1766(2) 0.19329(13) 0.62500(16) 0.0421(5) Uani 1 1 d . . . . .
H19 H 0.144885 0.210508 0.565342 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1315(2) 0.21695(12) 0.70493(16) 0.0364(5) Uani 1 1 d . . . . .
C21 C 0.3466(3) 0.34747(17) 0.9768(2) 0.0603(7) Uani 1 1 d . . . . .
H21E H 0.430489 0.348972 0.962911 0.072 Uiso 1 1 calc R U . . .
H21F H 0.349062 0.330110 1.041057 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2933(4) 0.42196(18) 0.9700(2) 0.0834(10) Uani 1 1 d . . . . .
H22G H 0.284024 0.437775 0.905488 0.125 Uiso 1 1 calc R U . . .
H22H H 0.347802 0.453603 1.008904 0.125 Uiso 1 1 calc R U . . .
H22I H 0.214263 0.421737 0.991437 0.125 Uiso 1 1 calc R U . . .
C23 C 0.0616(2) 0.33462(12) 0.67712(16) 0.0375(5) Uani 1 1 d . . . . .
C24 C -0.04844(19) 0.38068(11) 0.66424(14) 0.0334(4) Uani 1 1 d . . . . .
C25 C -0.16401(19) 0.35080(12) 0.63387(15) 0.0362(4) Uani 1 1 d . . . . .
H25 H -0.171574 0.301562 0.629257 0.043 Uiso 1 1 calc R U . . .
C26 C -0.26729(19) 0.39278(12) 0.61055(15) 0.0368(5) Uani 1 1 d . . . . .
H26 H -0.343259 0.371467 0.590828 0.044 Uiso 1 1 calc R U . . .
C27 C -0.25908(19) 0.46659(12) 0.61621(14) 0.0351(4) Uani 1 1 d . . . . .
C28 C -0.3638(2) 0.51223(14) 0.58824(15) 0.0416(5) Uani 1 1 d . . . . .
H28 H -0.438853 0.491962 0.562989 0.050 Uiso 1 1 calc R U . . .
C29 C -0.3558(2) 0.58280(15) 0.59768(16) 0.0459(6) Uani 1 1 d . . . . .
H29 H -0.425241 0.610571 0.578793 0.055 Uiso 1 1 calc R U . . .
C30 C -0.2430(2) 0.61664(13) 0.63609(15) 0.0408(5) Uani 1 1 d . . . . .
C31 C -0.2325(3) 0.69050(15) 0.64990(19) 0.0535(7) Uani 1 1 d . . . . .
H31 H -0.300742 0.719330 0.631562 0.064 Uiso 1 1 calc R U . . .
C32 C -0.1233(3) 0.72116(15) 0.6900(2) 0.0560(7) Uani 1 1 d . . . . .
H32 H -0.118700 0.770293 0.697819 0.067 Uiso 1 1 calc R U . . .
C33 C -0.0210(3) 0.68017(13) 0.71851(19) 0.0501(6) Uani 1 1 d . . . . .
H33 H 0.051817 0.701696 0.746274 0.060 Uiso 1 1 calc R U . . .
C34 C -0.0253(2) 0.60592(12) 0.70614(16) 0.0399(5) Uani 1 1 d . . . . .
C35 C 0.0787(2) 0.56109(13) 0.73488(18) 0.0431(5) Uani 1 1 d . . . . .
H35 H 0.151505 0.581377 0.764676 0.052 Uiso 1 1 calc R U . . .
C36 C 0.0742(2) 0.49036(12) 0.72006(17) 0.0390(5) Uani 1 1 d . . . . .
H36 H 0.144720 0.463219 0.737732 0.047 Uiso 1 1 calc R U . . .
C37 C -0.03806(19) 0.45551(11) 0.67721(14) 0.0333(4) Uani 1 1 d . . . . .
C38 C -0.14439(19) 0.49829(11) 0.65194(14) 0.0321(4) Uani 1 1 d . . . . .
C39 C -0.1366(2) 0.57391(12) 0.66400(15) 0.0359(5) Uani 1 1 d . . . . .
O1A O 0.48026(14) 0.73641(8) 0.79636(11) 0.0381(3) Uani 1 1 d . . . . .
O2A O 0.34343(14) 0.65069(9) 0.81588(14) 0.0481(4) Uani 1 1 d . . . . .
O3A O 0.5432(5) 0.8679(3) 0.6501(4) 0.0496(13) Uani 0.456(8) 1 d D . P B 1
C1A C 0.3842(2) 0.79191(14) 0.61758(15) 0.0417(5) Uani 1 1 d . . . . .
C2A C 0.4862(2) 0.82825(19) 0.59343(18) 0.0568(7) Uani 1 1 d D . . . .
C3A C 0.5396(3) 0.8070(2) 0.5155(2) 0.0694(10) Uani 1 1 d . . . . .
H3A H 0.607882 0.830774 0.499357 0.083 Uiso 1 1 calc R U . . .
C4A C 0.4892(3) 0.7496(2) 0.4623(2) 0.0712(10) Uani 1 1 d . . . . .
H4A H 0.525672 0.734987 0.410754 0.085 Uiso 1 1 calc R U . . .
C5A C 0.3869(3) 0.71342(17) 0.48305(18) 0.0591(8) Uani 1 1 d . . . . .
C6A C 0.3354(4) 0.65219(19) 0.4213(2) 0.0852(11) Uani 1 1 d . . . . .
H6AA H 0.403119 0.624244 0.403971 0.102 Uiso 0.618(14) 1 calc R U P C 1
H6AB H 0.288873 0.670870 0.363524 0.102 Uiso 0.618(14) 1 calc R U P C 1
H6AC H 0.387217 0.610754 0.436899 0.102 Uiso 0.382(14) 1 calc R U P C 2
H6AD H 0.339337 0.664269 0.355744 0.102 Uiso 0.382(14) 1 calc R U P C 2
C7A C 0.2518(8) 0.6038(4) 0.4703(5) 0.089(3) Uani 0.618(14) 1 d . . P C 1
H7AA H 0.210810 0.569535 0.425541 0.107 Uiso 0.618(14) 1 calc R U P C 1
H7AB H 0.300212 0.578036 0.521614 0.107 Uiso 0.618(14) 1 calc R U P C 1
C8A C 0.1566(7) 0.6506(4) 0.5086(5) 0.0648(18) Uani 0.618(14) 1 d . . P C 1
H8AA H 0.113146 0.679146 0.457803 0.078 Uiso 0.618(14) 1 calc R U P C 1
H8AB H 0.096711 0.620772 0.533726 0.078 Uiso 0.618(14) 1 calc R U P C 1
C9A C 0.2188(3) 0.69849(14) 0.58540(17) 0.0494(6) Uani 1 1 d . . . . .
H9AA H 0.241489 0.670481 0.642339 0.059 Uiso 0.618(14) 1 calc R U P C 1
H9AB H 0.160314 0.734354 0.599173 0.059 Uiso 0.618(14) 1 calc R U P C 1
H9AC H 0.148049 0.729150 0.567563 0.059 Uiso 0.382(14) 1 calc R U P C 2
H9AD H 0.227797 0.691409 0.653326 0.059 Uiso 0.382(14) 1 calc R U P C 2
C10A C 0.3323(2) 0.73529(14) 0.56143(16) 0.0450(6) Uani 1 1 d . . . . .
C11A C 0.3333(2) 0.81413(12) 0.70540(15) 0.0376(5) Uani 1 1 d . . . . .
C12A C 0.2364(2) 0.86381(13) 0.70242(16) 0.0397(5) Uani 1 1 d . . . . .
C13A C 0.1827(3) 0.89630(15) 0.60870(18) 0.0505(6) Uani 1 1 d . . . . .
H13A H 0.178172 0.860013 0.559988 0.061 Uiso 0.628(12) 1 calc R U P D 1
H13B H 0.237618 0.933430 0.592696 0.061 Uiso 0.628(12) 1 calc R U P D 1
H13C H 0.134504 0.860371 0.571067 0.061 Uiso 0.372(12) 1 calc R U P D 2
H13D H 0.249817 0.910052 0.575116 0.061 Uiso 0.372(12) 1 calc R U P D 2
C14A C 0.0536(5) 0.9281(4) 0.6091(3) 0.0497(14) Uani 0.628(12) 1 d . . P D 1
H14A H 0.028247 0.954523 0.551095 0.060 Uiso 0.628(12) 1 calc R U P D 1
H14B H -0.005882 0.890483 0.613456 0.060 Uiso 0.628(12) 1 calc R U P D 1
C15A C 0.0599(6) 0.9778(4) 0.6946(4) 0.0504(13) Uani 0.628(12) 1 d . . P D 1
H15A H 0.125048 1.012473 0.693170 0.061 Uiso 0.628(12) 1 calc R U P D 1
H15B H -0.017526 1.003124 0.692726 0.061 Uiso 0.628(12) 1 calc R U P D 1
C16A C 0.0850(3) 0.93387(15) 0.78495(19) 0.0517(6) Uani 1 1 d . . . . .
H16A H 0.102728 0.965864 0.838522 0.062 Uiso 0.628(12) 1 calc R U P D 1
H16B H 0.011330 0.907243 0.792595 0.062 Uiso 0.628(12) 1 calc R U P D 1
H16C H 0.028904 0.915562 0.825720 0.062 Uiso 0.372(12) 1 calc R U P D 2
H16D H 0.116592 0.979127 0.810757 0.062 Uiso 0.372(12) 1 calc R U P D 2
C17A C 0.1915(2) 0.88240(12) 0.78585(16) 0.0402(5) Uani 1 1 d . . . . .
C18A C 0.2460(2) 0.85318(13) 0.87173(16) 0.0420(5) Uani 1 1 d . . . . .
H18A H 0.217174 0.866342 0.927334 0.050 Uiso 1 1 calc R U . . .
C19A C 0.3413(2) 0.80534(12) 0.87558(15) 0.0394(5) Uani 1 1 d . . . . .
H19A H 0.377481 0.786517 0.933218 0.047 Uiso 1 1 calc R U . . .
C20A C 0.38278(19) 0.78554(12) 0.79207(15) 0.0353(4) Uani 1 1 d . . . . .
C21A C 0.6382(6) 0.9233(4) 0.6711(5) 0.0518(17) Uani 0.456(8) 1 d D . P B 1
H21A H 0.605486 0.969333 0.685846 0.062 Uiso 0.456(8) 1 calc R U P B 1
H21B H 0.691901 0.927831 0.623179 0.062 Uiso 0.456(8) 1 calc R U P B 1
C22A C 0.6959(6) 0.8809(3) 0.7595(5) 0.0591(19) Uani 0.456(8) 1 d . . P B 1
H22A H 0.694477 0.830959 0.744811 0.089 Uiso 0.456(8) 1 calc R U P B 1
H22B H 0.649483 0.889317 0.810398 0.089 Uiso 0.456(8) 1 calc R U P B 1
H22C H 0.779605 0.895962 0.778039 0.089 Uiso 0.456(8) 1 calc R U P B 1
C23A C 0.44850(19) 0.66769(12) 0.81121(15) 0.0354(4) Uani 1 1 d . . . . .
C24A C 0.55664(19) 0.61915(12) 0.82396(14) 0.0335(4) Uani 1 1 d . . . . .
C25A C 0.6728(2) 0.64683(13) 0.85738(14) 0.0373(5) Uani 1 1 d . . . . .
H25A H 0.682780 0.695846 0.863807 0.045 Uiso 1 1 calc R U . . .
C26A C 0.7733(2) 0.60285(13) 0.88107(15) 0.0402(5) Uani 1 1 d . . . . .
H26A H 0.849877 0.622608 0.903044 0.048 Uiso 1 1 calc R U . . .
C27A C 0.76147(19) 0.52919(13) 0.87253(14) 0.0368(5) Uani 1 1 d . . . . .
C28A C 0.8637(2) 0.48120(15) 0.89926(16) 0.0444(5) Uani 1 1 d . . . . .
H28A H 0.940446 0.499832 0.923474 0.053 Uiso 1 1 calc R U . . .
C29A C 0.8505(2) 0.41046(15) 0.88999(17) 0.0477(6) Uani 1 1 d . . . . .
H29A H 0.918139 0.381099 0.908224 0.057 Uiso 1 1 calc R U . . .
C30A C 0.7346(2) 0.37923(14) 0.85261(16) 0.0430(5) Uani 1 1 d . . . . .
C31A C 0.7191(3) 0.30540(15) 0.84205(19) 0.0534(6) Uani 1 1 d . . . . .
H31A H 0.785348 0.275134 0.860742 0.064 Uiso 1 1 calc R U . . .
C32A C 0.6059(3) 0.27720(15) 0.8039(2) 0.0571(7) Uani 1 1 d . . . . .
H32A H 0.596713 0.228066 0.798755 0.069 Uiso 1 1 calc R U . . .
C33A C 0.5070(3) 0.32042(14) 0.7737(2) 0.0505(6) Uani 1 1 d . . . . .
H33A H 0.432025 0.300530 0.747538 0.061 Uiso 1 1 calc R U . . .
C34A C 0.5189(2) 0.39449(12) 0.78235(17) 0.0409(5) Uani 1 1 d . . . . .
C35A C 0.4192(2) 0.44189(13) 0.74937(19) 0.0451(5) Uani 1 1 d . . . . .
H35A H 0.345938 0.423158 0.717975 0.054 Uiso 1 1 calc R U . . .
C36A C 0.4289(2) 0.51308(13) 0.76273(18) 0.0418(5) Uani 1 1 d . . . . .
H36A H 0.361516 0.541966 0.741781 0.050 Uiso 1 1 calc R U . . .
C37A C 0.54114(18) 0.54510(12) 0.80864(14) 0.0339(4) Uani 1 1 d . . . . .
C38A C 0.64416(19) 0.50003(12) 0.83512(14) 0.0335(4) Uani 1 1 d . . . . .
C39A C 0.6326(2) 0.42461(12) 0.82396(15) 0.0366(5) Uani 1 1 d . . . . .
O3B O 0.5141(4) 0.8990(3) 0.6468(3) 0.0464(10) Uani 0.544(8) 1 d D . P B 2
C21B C 0.6549(5) 0.8973(3) 0.6313(6) 0.0667(19) Uani 0.544(8) 1 d D . P B 2
H21C H 0.688384 0.849410 0.636028 0.080 Uiso 0.544(8) 1 calc R U P B 2
H21D H 0.666797 0.918072 0.571118 0.080 Uiso 0.544(8) 1 calc R U P B 2
C22B C 0.7065(7) 0.9413(5) 0.7105(6) 0.097(3) Uani 0.544(8) 1 d D . P B 2
H22D H 0.758387 0.977167 0.689022 0.145 Uiso 0.544(8) 1 calc R U P B 2
H22E H 0.754311 0.912285 0.757536 0.145 Uiso 0.544(8) 1 calc R U P B 2
H22F H 0.640970 0.963763 0.737366 0.145 Uiso 0.544(8) 1 calc R U P B 2
C8B C 0.1937(14) 0.6250(6) 0.5352(8) 0.068(3) Uani 0.382(14) 1 d . . P C 2
H8BA H 0.254207 0.590494 0.563098 0.082 Uiso 0.382(14) 1 calc R U P C 2
H8BB H 0.112589 0.607916 0.543712 0.082 Uiso 0.382(14) 1 calc R U P C 2
C7B C 0.2010(12) 0.6325(6) 0.4311(7) 0.080(4) Uani 0.382(14) 1 d . . P C 2
H7BA H 0.145192 0.669492 0.403642 0.096 Uiso 0.382(14) 1 calc R U P C 2
H7BB H 0.178079 0.588122 0.398527 0.096 Uiso 0.382(14) 1 calc R U P C 2
C15B C 0.0147(10) 0.9460(7) 0.6874(6) 0.052(2) Uani 0.372(12) 1 d . . P D 2
H15C H -0.033436 0.903917 0.667460 0.062 Uiso 0.372(12) 1 calc R U P D 2
H15D H -0.041841 0.985500 0.689412 0.062 Uiso 0.372(12) 1 calc R U P D 2
C14B C 0.1003(11) 0.9619(6) 0.6171(5) 0.052(2) Uani 0.372(12) 1 d . . P D 2
H14C H 0.151075 1.002887 0.637750 0.062 Uiso 0.372(12) 1 calc R U P D 2
H14D H 0.053053 0.972819 0.555916 0.062 Uiso 0.372(12) 1 calc R U P D 2
C40 C -0.1776(8) 0.0977(5) 0.8547(7) 0.062(3) Uani 0.450(13) 1 d . . P A 2
H40A H -0.238702 0.131890 0.827034 0.075 Uiso 0.450(13) 1 calc R U P A 2
H40B H -0.197659 0.051796 0.825263 0.075 Uiso 0.450(13) 1 calc R U P A 2
C41 C -0.1799(10) 0.0924(6) 0.9595(9) 0.067(3) Uani 0.450(13) 1 d . . P A 2
H41A H -0.261711 0.077945 0.970025 0.081 Uiso 0.450(13) 1 calc R U P A 2
H41B H -0.122461 0.055783 0.985530 0.081 Uiso 0.450(13) 1 calc R U P A 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
O1 C20 1.411(3) . ?
O1 C23 1.366(3) . ?
O2 C23 1.202(3) . ?
O3 C2 1.370(3) . ?
O3 C21 1.430(3) . ?
C1 C2 1.399(3) . ?
C1 C10 1.406(3) . ?
C1 C11 1.500(3) . ?
C2 C3 1.394(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(4) . ?
C5 C6 1.514(3) . ?
C5 C10 1.404(3) . ?
C6 H6AE 0.9700 . ?
C6 H6AF 0.9700 . ?
C6 H6BG 0.9700 . ?
C6 H6BH 0.9700 . ?
C6 C7 1.461(10) . ?
C6 C41 1.485(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.547(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(5) . ?
C9 H9AE 0.9700 . ?
C9 H9AF 0.9700 . ?
C9 H9BG 0.9700 . ?
C9 H9BH 0.9700 . ?
C9 C10 1.506(4) . ?
C9 C40 1.586(7) . ?
C11 C12 1.411(3) . ?
C11 C20 1.380(3) . ?
C12 C13 1.507(3) . ?
C12 C17 1.395(3) . ?
C13 H13E 0.9700 . ?
C13 H13F 0.9700 . ?
C13 C14 1.501(4) . ?
C14 H14E 0.9700 . ?
C14 H14F 0.9700 . ?
C14 C15 1.455(5) . ?
C15 H15E 0.9700 . ?
C15 H15F 0.9700 . ?
C15 C16 1.494(4) . ?
C16 H16E 0.9700 . ?
C16 H16F 0.9700 . ?
C16 C17 1.510(3) . ?
C17 C18 1.397(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C21 H21E 0.9700 . ?
C21 H21F 0.9700 . ?
C21 C22 1.514(5) . ?
C22 H22G 0.9600 . ?
C22 H22H 0.9600 . ?
C22 H22I 0.9600 . ?
C23 C24 1.474(3) . ?
C24 C25 1.396(3) . ?
C24 C37 1.420(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(3) . ?
C27 C28 1.442(3) . ?
C27 C38 1.417(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.334(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.427(4) . ?
C30 C31 1.404(4) . ?
C30 C39 1.424(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.406(3) . ?
C34 C35 1.428(3) . ?
C34 C39 1.414(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.345(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.448(3) . ?
C37 C38 1.418(3) . ?
C38 C39 1.432(3) . ?
O1A C20A 1.407(3) . ?
O1A C23A 1.362(3) . ?
O2A C23A 1.207(3) . ?
O3A C2A 1.205(6) . ?
O3A C21A 1.473(8) . ?
C1A C2A 1.396(4) . ?
C1A C10A 1.402(4) . ?
C1A C11A 1.505(3) . ?
C2A C3A 1.390(4) . ?
C2A O3B 1.540(6) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.385(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.381(5) . ?
C5A C6A 1.508(5) . ?
C5A C10A 1.405(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A H6AC 0.9700 . ?
C6A H6AD 0.9700 . ?
C6A C7A 1.531(9) . ?
C6A C7B 1.546(13) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.526(12) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.503(6) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C9A H9AD 0.9700 . ?
C9A C10A 1.506(4) . ?
C9A C8B 1.562(10) . ?
C11A C12A 1.410(3) . ?
C11A C20A 1.385(3) . ?
C12A C13A 1.510(3) . ?
C12A C17A 1.399(3) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.538(5) . ?
C13A C14B 1.543(7) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A C15A 1.531(9) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15A C16A 1.522(6) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C17A 1.514(3) . ?
C16A C15B 1.507(9) . ?
C17A C18A 1.396(3) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.373(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.388(3) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C22A 1.548(10) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C24A 1.486(3) . ?
C24A C25A 1.394(3) . ?
C24A C37A 1.414(3) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.379(3) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.393(4) . ?
C27A C28A 1.446(3) . ?
C27A C38A 1.428(3) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.341(4) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.431(4) . ?
C30A C31A 1.402(4) . ?
C30A C39A 1.418(3) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.386(4) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.373(4) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.401(3) . ?
C34A C35A 1.435(3) . ?
C34A C39A 1.418(3) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.353(3) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.439(3) . ?
C37A C38A 1.418(3) . ?
C38A C39A 1.429(3) . ?
O3B C21B 1.591(7) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.448(9) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C7B 1.506(17) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C15B C14B 1.502(16) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.504(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

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
C23 O1 C20 115.89(16) . . ?
C2 O3 C21 119.12(19) . . ?
C2 C1 C10 119.7(2) . . ?
C2 C1 C11 120.22(19) . . ?
C10 C1 C11 120.0(2) . . ?
O3 C2 C1 115.69(19) . . ?
O3 C2 C3 124.0(2) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.1(2) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 C10 118.8(2) . . ?
C10 C5 C6 121.6(3) . . ?
C5 C6 H6AE 108.8 . . ?
C5 C6 H6AF 108.8 . . ?
C5 C6 H6BG 108.5 . . ?
C5 C6 H6BH 108.5 . . ?
H6AE C6 H6AF 107.7 . . ?
H6BG C6 H6BH 107.5 . . ?
C7 C6 C5 113.6(4) . . ?
C7 C6 H6AE 108.8 . . ?
C7 C6 H6AF 108.8 . . ?
C41 C6 C5 115.0(4) . . ?
C41 C6 H6BG 108.5 . . ?
C41 C6 H6BH 108.5 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 113.0(6) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C7 108.8(6) . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9AE 109.0 . . ?
C8 C9 H9AF 109.0 . . ?
H9AE C9 H9AF 107.8 . . ?
H9BG C9 H9BH 107.6 . . ?
C10 C9 C8 112.9(3) . . ?
C10 C9 H9AE 109.0 . . ?
C10 C9 H9AF 109.0 . . ?
C10 C9 H9BG 108.7 . . ?
C10 C9 H9BH 108.7 . . ?
C10 C9 C40 114.2(3) . . ?
C40 C9 H9BG 108.7 . . ?
C40 C9 H9BH 108.7 . . ?
C1 C10 C9 119.0(2) . . ?
C5 C10 C1 119.8(2) . . ?
C5 C10 C9 121.2(2) . . ?
C12 C11 C1 120.70(18) . . ?
C20 C11 C1 120.99(19) . . ?
C20 C11 C12 118.24(19) . . ?
C11 C12 C13 118.65(18) . . ?
C17 C12 C11 120.17(19) . . ?
C17 C12 C13 121.17(19) . . ?
C12 C13 H13E 108.7 . . ?
C12 C13 H13F 108.7 . . ?
H13E C13 H13F 107.6 . . ?
C14 C13 C12 114.3(2) . . ?
C14 C13 H13E 108.7 . . ?
C14 C13 H13F 108.7 . . ?
C13 C14 H14E 108.7 . . ?
C13 C14 H14F 108.7 . . ?
H14E C14 H14F 107.6 . . ?
C15 C14 C13 114.2(3) . . ?
C15 C14 H14E 108.7 . . ?
C15 C14 H14F 108.7 . . ?
C14 C15 H15E 108.7 . . ?
C14 C15 H15F 108.7 . . ?
C14 C15 C16 114.3(3) . . ?
H15E C15 H15F 107.6 . . ?
C16 C15 H15E 108.7 . . ?
C16 C15 H15F 108.7 . . ?
C15 C16 H16E 108.7 . . ?
C15 C16 H16F 108.7 . . ?
C15 C16 C17 114.4(2) . . ?
H16E C16 H16F 107.6 . . ?
C17 C16 H16E 108.7 . . ?
C17 C16 H16F 108.7 . . ?
C12 C17 C16 121.2(2) . . ?
C12 C17 C18 118.9(2) . . ?
C18 C17 C16 120.0(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.83(19) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.1(2) . . ?
C20 C19 H19 121.0 . . ?
C11 C20 O1 117.86(19) . . ?
C11 C20 C19 122.8(2) . . ?
C19 C20 O1 119.3(2) . . ?
O3 C21 H21E 109.2 . . ?
O3 C21 H21F 109.2 . . ?
O3 C21 C22 112.1(3) . . ?
H21E C21 H21F 107.9 . . ?
C22 C21 H21E 109.2 . . ?
C22 C21 H21F 109.2 . . ?
C21 C22 H22G 109.5 . . ?
C21 C22 H22H 109.5 . . ?
C21 C22 H22I 109.5 . . ?
H22G C22 H22H 109.5 . . ?
H22G C22 H22I 109.5 . . ?
H22H C22 H22I 109.5 . . ?
O1 C23 C24 111.72(18) . . ?
O2 C23 O1 121.6(2) . . ?
O2 C23 C24 126.6(2) . . ?
C25 C24 C23 119.49(19) . . ?
C25 C24 C37 119.36(19) . . ?
C37 C24 C23 121.06(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 122.3(2) . . ?
C26 C27 C38 119.1(2) . . ?
C38 C27 C28 118.6(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.5(2) . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 122.9(2) . . ?
C31 C30 C39 118.1(2) . . ?
C39 C30 C29 119.0(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 122.6(2) . . ?
C33 C34 C39 119.1(2) . . ?
C39 C34 C35 118.3(2) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.9(2) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.5(2) . . ?
C37 C36 H36 119.3 . . ?
C24 C37 C36 123.33(19) . . ?
C38 C37 C24 118.70(18) . . ?
C38 C37 C36 117.88(19) . . ?
C27 C38 C37 120.44(19) . . ?
C27 C38 C39 119.6(2) . . ?
C37 C38 C39 119.94(19) . . ?
C30 C39 C38 119.6(2) . . ?
C34 C39 C30 120.0(2) . . ?
C34 C39 C38 120.4(2) . . ?
C23A O1A C20A 114.75(16) . . ?
C2A O3A C21A 148.9(5) . . ?
C2A C1A C10A 120.1(2) . . ?
C2A C1A C11A 118.6(2) . . ?
C10A C1A C11A 121.2(2) . . ?
O3A C2A C1A 119.4(3) . . ?
O3A C2A C3A 118.5(4) . . ?
C1A C2A O3B 114.1(3) . . ?
C3A C2A C1A 120.2(3) . . ?
C3A C2A O3B 124.6(3) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A C2A 118.8(3) . . ?
C4A C3A H3A 120.6 . . ?
C3A C4A H4A 118.8 . . ?
C5A C4A C3A 122.5(3) . . ?
C5A C4A H4A 118.8 . . ?
C4A C5A C6A 119.8(3) . . ?
C4A C5A C10A 118.7(3) . . ?
C10A C5A C6A 121.5(3) . . ?
C5A C6A H6AA 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
C5A C6A H6AC 108.7 . . ?
C5A C6A H6AD 108.7 . . ?
C5A C6A C7A 112.5(3) . . ?
C5A C6A C7B 114.1(3) . . ?
H6AA C6A H6AB 107.8 . . ?
H6AC C6A H6AD 107.6 . . ?
C7A C6A H6AA 109.1 . . ?
C7A C6A H6AB 109.1 . . ?
C7B C6A H6AC 108.7 . . ?
C7B C6A H6AD 108.7 . . ?
C6A C7A H7AA 110.1 . . ?
C6A C7A H7AB 110.1 . . ?
H7AA C7A H7AB 108.4 . . ?
C8A C7A C6A 108.1(6) . . ?
C8A C7A H7AA 110.1 . . ?
C8A C7A H7AB 110.1 . . ?
C7A C8A H8AA 109.6 . . ?
C7A C8A H8AB 109.6 . . ?
H8AA C8A H8AB 108.1 . . ?
C9A C8A C7A 110.2(6) . . ?
C9A C8A H8AA 109.6 . . ?
C9A C8A H8AB 109.6 . . ?
C8A C9A H9AA 108.7 . . ?
C8A C9A H9AB 108.7 . . ?
C8A C9A C10A 114.3(3) . . ?
H9AA C9A H9AB 107.6 . . ?
H9AC C9A H9AD 107.7 . . ?
C10A C9A H9AA 108.7 . . ?
C10A C9A H9AB 108.7 . . ?
C10A C9A H9AC 108.9 . . ?
C10A C9A H9AD 108.9 . . ?
C10A C9A C8B 113.4(5) . . ?
C8B C9A H9AC 108.9 . . ?
C8B C9A H9AD 108.9 . . ?
C1A C10A C5A 119.6(3) . . ?
C1A C10A C9A 119.9(2) . . ?
C5A C10A C9A 120.6(3) . . ?
C12A C11A C1A 121.87(19) . . ?
C20A C11A C1A 119.5(2) . . ?
C20A C11A C12A 118.6(2) . . ?
C11A C12A C13A 119.3(2) . . ?
C17A C12A C11A 119.8(2) . . ?
C17A C12A C13A 120.9(2) . . ?
C12A C13A H13A 108.9 . . ?
C12A C13A H13B 108.9 . . ?
C12A C13A H13C 108.7 . . ?
C12A C13A H13D 108.7 . . ?
C12A C13A C14A 113.2(2) . . ?
C12A C13A C14B 114.3(3) . . ?
H13A C13A H13B 107.8 . . ?
H13C C13A H13D 107.6 . . ?
C14A C13A H13A 108.9 . . ?
C14A C13A H13B 108.9 . . ?
C14B C13A H13C 108.7 . . ?
C14B C13A H13D 108.7 . . ?
C13A C14A H14A 110.2 . . ?
C13A C14A H14B 110.2 . . ?
H14A C14A H14B 108.5 . . ?
C15A C14A C13A 107.8(5) . . ?
C15A C14A H14A 110.2 . . ?
C15A C14A H14B 110.2 . . ?
C14A C15A H15A 109.8 . . ?
C14A C15A H15B 109.8 . . ?
H15A C15A H15B 108.3 . . ?
C16A C15A C14A 109.2(5) . . ?
C16A C15A H15A 109.8 . . ?
C16A C15A H15B 109.8 . . ?
C15A C16A H16A 108.9 . . ?
C15A C16A H16B 108.9 . . ?
H16A C16A H16B 107.7 . . ?
H16C C16A H16D 107.8 . . ?
C17A C16A C15A 113.4(3) . . ?
C17A C16A H16A 108.9 . . ?
C17A C16A H16B 108.9 . . ?
C17A C16A H16C 108.9 . . ?
C17A C16A H16D 108.9 . . ?
C15B C16A H16C 108.9 . . ?
C15B C16A H16D 108.9 . . ?
C15B C16A C17A 113.2(4) . . ?
C12A C17A C16A 121.3(2) . . ?
C18A C17A C12A 119.4(2) . . ?
C18A C17A C16A 119.3(2) . . ?
C17A C18A H18A 119.4 . . ?
C19A C18A C17A 121.2(2) . . ?
C19A C18A H18A 119.4 . . ?
C18A C19A H19A 120.5 . . ?
C18A C19A C20A 118.9(2) . . ?
C20A C19A H19A 120.5 . . ?
C11A C20A O1A 119.28(19) . . ?
C11A C20A C19A 122.0(2) . . ?
C19A C20A O1A 118.73(19) . . ?
O3A C21A H21A 113.7 . . ?
O3A C21A H21B 113.7 . . ?
O3A C21A C22A 89.7(5) . . ?
H21A C21A H21B 110.9 . . ?
C22A C21A H21A 113.7 . . ?
C22A C21A H21B 113.7 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O1A C23A C24A 112.53(17) . . ?
O2A C23A O1A 121.8(2) . . ?
O2A C23A C24A 125.6(2) . . ?
C25A C24A C23A 119.09(19) . . ?
C25A C24A C37A 120.2(2) . . ?
C37A C24A C23A 120.58(18) . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A C24A 121.2(2) . . ?
C26A C25A H25A 119.4 . . ?
C25A C26A H26A 119.6 . . ?
C25A C26A C27A 120.9(2) . . ?
C27A C26A H26A 119.6 . . ?
C26A C27A C28A 122.5(2) . . ?
C26A C27A C38A 118.7(2) . . ?
C38A C27A C28A 118.8(2) . . ?
C27A C28A H28A 119.2 . . ?
C29A C28A C27A 121.6(2) . . ?
C29A C28A H28A 119.2 . . ?
C28A C29A H29A 119.3 . . ?
C28A C29A C30A 121.3(2) . . ?
C30A C29A H29A 119.3 . . ?
C31A C30A C29A 122.2(2) . . ?
C31A C30A C39A 119.0(2) . . ?
C39A C30A C29A 118.8(2) . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.5(3) . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A H32A 119.4 . . ?
C33A C32A C31A 121.2(3) . . ?
C33A C32A H32A 119.4 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0(3) . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 122.0(2) . . ?
C33A C34A C39A 119.9(2) . . ?
C39A C34A C35A 118.1(2) . . ?
C34A C35A H35A 119.1 . . ?
C36A C35A C34A 121.8(2) . . ?
C36A C35A H35A 119.1 . . ?
C35A C36A H36A 119.3 . . ?
C35A C36A C37A 121.4(2) . . ?
C37A C36A H36A 119.3 . . ?
C24A C37A C36A 123.8(2) . . ?
C24A C37A C38A 118.21(18) . . ?
C38A C37A C36A 117.8(2) . . ?
C27A C38A C39A 118.8(2) . . ?
C37A C38A C27A 120.7(2) . . ?
C37A C38A C39A 120.53(19) . . ?
C30A C39A C34A 119.3(2) . . ?
C30A C39A C38A 120.7(2) . . ?
C34A C39A C38A 120.0(2) . . ?
C2A O3B C21B 92.3(4) . . ?
O3B C21B H21C 112.0 . . ?
O3B C21B H21D 112.0 . . ?
H21C C21B H21D 109.7 . . ?
C22B C21B O3B 99.0(6) . . ?
C22B C21B H21C 112.0 . . ?
C22B C21B H21D 112.0 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C9A C8B H8BA 109.7 . . ?
C9A C8B H8BB 109.7 . . ?
H8BA C8B H8BB 108.2 . . ?
C7B C8B C9A 109.8(9) . . ?
C7B C8B H8BA 109.7 . . ?
C7B C8B H8BB 109.7 . . ?
C6A C7B H7BA 110.2 . . ?
C6A C7B H7BB 110.2 . . ?
C8B C7B C6A 107.5(10) . . ?
C8B C7B H7BA 110.2 . . ?
C8B C7B H7BB 110.2 . . ?
H7BA C7B H7BB 108.5 . . ?
C16A C15B H15C 109.4 . . ?
C16A C15B H15D 109.4 . . ?
H15C C15B H15D 108.0 . . ?
C14B C15B C16A 111.3(9) . . ?
C14B C15B H15C 109.4 . . ?
C14B C15B H15D 109.4 . . ?
C13A C14B H14C 109.9 . . ?
C13A C14B H14D 109.9 . . ?
C15B C14B C13A 108.8(8) . . ?
C15B C14B H14C 109.9 . . ?
C15B C14B H14D 109.9 . . ?
H14C C14B H14D 108.3 . . ?
C9 C40 H40A 109.7 . . ?
C9 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 C9 109.8(8) . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C6 C41 C40 113.4(8) . . ?
C6 C41 H41A 108.9 . . ?
C6 C41 H41B 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?

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 C23 C24 C25 -25.4(3) . . . . ?
O1 C23 C24 C37 158.14(19) . . . . ?
O2 C23 C24 C25 151.3(2) . . . . ?
O2 C23 C24 C37 -25.3(4) . . . . ?
O3 C2 C3 C4 -177.8(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C11 C12 C13 -3.3(3) . . . . ?
C1 C11 C12 C17 175.5(2) . . . . ?
C1 C11 C20 O1 1.6(3) . . . . ?
C1 C11 C20 C19 -175.4(2) . . . . ?
C2 O3 C21 C22 -81.7(3) . . . . ?
C2 C1 C10 C5 -0.6(3) . . . . ?
C2 C1 C10 C9 -179.4(2) . . . . ?
C2 C1 C11 C12 83.5(3) . . . . ?
C2 C1 C11 C20 -99.6(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
C3 C4 C5 C10 -0.8(3) . . . . ?
C4 C5 C6 C7 168.9(4) . . . . ?
C4 C5 C6 C41 -165.1(6) . . . . ?
C4 C5 C10 C1 1.1(3) . . . . ?
C4 C5 C10 C9 179.9(2) . . . . ?
C5 C6 C7 C8 43.2(8) . . . . ?
C5 C6 C41 C40 -43.9(11) . . . . ?
C6 C5 C10 C1 -176.7(2) . . . . ?
C6 C5 C10 C9 2.0(3) . . . . ?
C6 C7 C8 C9 -62.2(9) . . . . ?
C7 C8 C9 C10 49.0(8) . . . . ?
C8 C9 C10 C1 157.4(4) . . . . ?
C8 C9 C10 C5 -21.3(4) . . . . ?
C9 C40 C41 C6 58.2(12) . . . . ?
C10 C1 C2 O3 178.3(2) . . . . ?
C10 C1 C2 C3 -0.3(3) . . . . ?
C10 C1 C11 C12 -93.3(3) . . . . ?
C10 C1 C11 C20 83.6(3) . . . . ?
C10 C5 C6 C7 -13.2(5) . . . . ?
C10 C5 C6 C41 12.7(6) . . . . ?
C10 C9 C40 C41 -42.4(10) . . . . ?
C11 C1 C2 O3 1.5(3) . . . . ?
C11 C1 C2 C3 -177.1(2) . . . . ?
C11 C1 C10 C5 176.17(19) . . . . ?
C11 C1 C10 C9 -2.6(3) . . . . ?
C11 C12 C13 C14 -167.9(3) . . . . ?
C11 C12 C17 C16 -179.3(2) . . . . ?
C11 C12 C17 C18 0.2(3) . . . . ?
C12 C11 C20 O1 178.57(19) . . . . ?
C12 C11 C20 C19 1.6(3) . . . . ?
C12 C13 C14 C15 -39.8(4) . . . . ?
C12 C17 C18 C19 1.0(3) . . . . ?
C13 C12 C17 C16 -0.4(3) . . . . ?
C13 C12 C17 C18 179.0(2) . . . . ?
C13 C14 C15 C16 54.0(5) . . . . ?
C14 C15 C16 C17 -39.8(4) . . . . ?
C15 C16 C17 C12 13.2(4) . . . . ?
C15 C16 C17 C18 -166.2(3) . . . . ?
C16 C17 C18 C19 -179.5(2) . . . . ?
C17 C12 C13 C14 13.2(4) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 O1 -177.4(2) . . . . ?
C18 C19 C20 C11 -0.5(3) . . . . ?
C20 O1 C23 O2 0.9(3) . . . . ?
C20 O1 C23 C24 177.68(17) . . . . ?
C20 C11 C12 C13 179.7(2) . . . . ?
C20 C11 C12 C17 -1.4(3) . . . . ?
C21 O3 C2 C1 -171.3(2) . . . . ?
C21 O3 C2 C3 7.3(4) . . . . ?
C23 O1 C20 C11 106.6(2) . . . . ?
C23 O1 C20 C19 -76.3(3) . . . . ?
C23 C24 C25 C26 -172.52(19) . . . . ?
C23 C24 C37 C36 -11.8(3) . . . . ?
C23 C24 C37 C38 171.79(18) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C24 C37 C38 C27 1.2(3) . . . . ?
C24 C37 C38 C39 -179.84(19) . . . . ?
C25 C24 C37 C36 171.6(2) . . . . ?
C25 C24 C37 C38 -4.7(3) . . . . ?
C25 C26 C27 C28 177.04(19) . . . . ?
C25 C26 C27 C38 -3.9(3) . . . . ?
C26 C27 C28 C29 177.2(2) . . . . ?
C26 C27 C38 C37 3.1(3) . . . . ?
C26 C27 C38 C39 -175.88(18) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C27 C38 C39 C30 -2.7(3) . . . . ?
C27 C38 C39 C34 175.23(19) . . . . ?
C28 C27 C38 C37 -177.82(18) . . . . ?
C28 C27 C38 C39 3.2(3) . . . . ?
C28 C29 C30 C31 -177.8(2) . . . . ?
C28 C29 C30 C39 0.6(3) . . . . ?
C29 C30 C31 C32 177.9(2) . . . . ?
C29 C30 C39 C34 -177.18(19) . . . . ?
C29 C30 C39 C38 0.8(3) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C30 C39 C34 1.3(3) . . . . ?
C31 C30 C39 C38 179.3(2) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C32 C33 C34 C35 -179.9(2) . . . . ?
C32 C33 C34 C39 -0.1(4) . . . . ?
C33 C34 C35 C36 -178.0(2) . . . . ?
C33 C34 C39 C30 -1.0(3) . . . . ?
C33 C34 C39 C38 -178.9(2) . . . . ?
C34 C35 C36 C37 -2.3(4) . . . . ?
C35 C34 C39 C30 178.8(2) . . . . ?
C35 C34 C39 C38 0.8(3) . . . . ?
C35 C36 C37 C24 -177.0(2) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C36 C37 C38 C27 -175.34(19) . . . . ?
C36 C37 C38 C39 3.6(3) . . . . ?
C37 C24 C25 C26 4.1(3) . . . . ?
C37 C38 C39 C30 178.33(18) . . . . ?
C37 C38 C39 C34 -3.7(3) . . . . ?
C38 C27 C28 C29 -1.9(3) . . . . ?
C39 C30 C31 C32 -0.6(4) . . . . ?
C39 C34 C35 C36 2.2(4) . . . . ?
O1A C23A C24A C25A 25.6(3) . . . . ?
O1A C23A C24A C37A -158.69(18) . . . . ?
O2A C23A C24A C25A -152.3(2) . . . . ?
O2A C23A C24A C37A 23.5(3) . . . . ?
O3A C2A C3A C4A 165.2(4) . . . . ?
C1A C2A C3A C4A 0.4(4) . . . . ?
C1A C2A O3B C21B 156.5(3) . . . . ?
C1A C11A C12A C13A -0.6(3) . . . . ?
C1A C11A C12A C17A 179.5(2) . . . . ?
C1A C11A C20A O1A 0.3(3) . . . . ?
C1A C11A C20A C19A 178.5(2) . . . . ?
C2A O3A C21A C22A -131.8(12) . . . . ?
C2A C1A C10A C5A 2.7(3) . . . . ?
C2A C1A C10A C9A -177.2(2) . . . . ?
C2A C1A C11A C12A 93.3(3) . . . . ?
C2A C1A C11A C20A -86.3(3) . . . . ?
C2A C3A C4A C5A 0.9(4) . . . . ?
C2A O3B C21B C22B -155.7(5) . . . . ?
C3A C2A O3B C21B -35.4(5) . . . . ?
C3A C4A C5A C6A 179.0(3) . . . . ?
C3A C4A C5A C10A -0.4(4) . . . . ?
C4A C5A C6A C7A 161.4(5) . . . . ?
C4A C5A C6A C7B -161.2(6) . . . . ?
C4A C5A C10A C1A -1.4(3) . . . . ?
C4A C5A C10A C9A 178.6(2) . . . . ?
C5A C6A C7A C8A 51.2(8) . . . . ?
C5A C6A C7B C8B -50.0(11) . . . . ?
C6A C5A C10A C1A 179.2(2) . . . . ?
C6A C5A C10A C9A -0.9(4) . . . . ?
C6A C7A C8A C9A -65.7(9) . . . . ?
C7A C8A C9A C10A 46.3(8) . . . . ?
C8A C9A C10A C1A 166.9(5) . . . . ?
C8A C9A C10A C5A -13.0(5) . . . . ?
C9A C8B C7B C6A 65.1(14) . . . . ?
C10A C1A C2A O3A -166.9(4) . . . . ?
C10A C1A C2A C3A -2.2(4) . . . . ?
C10A C1A C2A O3B 166.5(3) . . . . ?
C10A C1A C11A C12A -87.6(3) . . . . ?
C10A C1A C11A C20A 92.7(3) . . . . ?
C10A C5A C6A C7A -19.1(5) . . . . ?
C10A C5A C6A C7B 18.2(7) . . . . ?
C10A C9A C8B C7B -49.0(14) . . . . ?
C11A C1A C2A O3A 12.1(5) . . . . ?
C11A C1A C2A C3A 176.8(2) . . . . ?
C11A C1A C2A O3B -14.5(4) . . . . ?
C11A C1A C10A C5A -176.3(2) . . . . ?
C11A C1A C10A C9A 3.8(3) . . . . ?
C11A C12A C13A C14A 160.3(4) . . . . ?
C11A C12A C13A C14B -166.2(6) . . . . ?
C11A C12A C17A C16A -178.1(2) . . . . ?
C11A C12A C17A C18A 2.1(3) . . . . ?
C12A C11A C20A O1A -179.40(19) . . . . ?
C12A C11A C20A C19A -1.2(3) . . . . ?
C12A C13A C14A C15A 51.2(7) . . . . ?
C12A C13A C14B C15B -45.4(12) . . . . ?
C12A C17A C18A C19A -1.4(3) . . . . ?
C13A C12A C17A C16A 1.9(4) . . . . ?
C13A C12A C17A C18A -177.9(2) . . . . ?
C13A C14A C15A C16A -66.3(7) . . . . ?
C14A C15A C16A C17A 49.1(6) . . . . ?
C15A C16A C17A C12A -16.9(4) . . . . ?
C15A C16A C17A C18A 162.9(4) . . . . ?
C16A C17A C18A C19A 178.9(2) . . . . ?
C16A C15B C14B C13A 63.6(14) . . . . ?
C17A C12A C13A C14A -19.8(5) . . . . ?
C17A C12A C13A C14B 13.7(7) . . . . ?
C17A C16A C15B C14B -48.6(12) . . . . ?
C17A C18A C19A C20A -0.6(3) . . . . ?
C18A C19A C20A O1A -179.86(19) . . . . ?
C18A C19A C20A C11A 1.9(3) . . . . ?
C20A O1A C23A O2A 3.2(3) . . . . ?
C20A O1A C23A C24A -174.72(16) . . . . ?
C20A C11A C12A C13A 179.1(2) . . . . ?
C20A C11A C12A C17A -0.8(3) . . . . ?
C21A O3A C2A C1A -169.6(12) . . . . ?
C21A O3A C2A C3A 25.5(15) . . . . ?
C23A O1A C20A C11A -106.6(2) . . . . ?
C23A O1A C20A C19A 75.1(2) . . . . ?
C23A C24A C25A C26A 172.17(18) . . . . ?
C23A C24A C37A C36A 12.9(3) . . . . ?
C23A C24A C37A C38A -170.83(17) . . . . ?
C24A C25A C26A C27A -0.2(3) . . . . ?
C24A C37A C38A C27A -2.6(3) . . . . ?
C24A C37A C38A C39A 178.02(18) . . . . ?
C25A C24A C37A C36A -171.4(2) . . . . ?
C25A C24A C37A C38A 4.9(3) . . . . ?
C25A C26A C27A C28A -178.13(19) . . . . ?
C25A C26A C27A C38A 2.5(3) . . . . ?
C26A C27A C28A C29A -179.6(2) . . . . ?
C26A C27A C38A C37A -1.0(3) . . . . ?
C26A C27A C38A C39A 178.37(19) . . . . ?
C27A C28A C29A C30A 0.4(4) . . . . ?
C27A C38A C39A C30A 2.2(3) . . . . ?
C27A C38A C39A C34A -176.67(19) . . . . ?
C28A C27A C38A C37A 179.53(18) . . . . ?
C28A C27A C38A C39A -1.1(3) . . . . ?
C28A C29A C30A C31A 179.8(2) . . . . ?
C28A C29A C30A C39A 0.8(3) . . . . ?
C29A C30A C31A C32A -178.8(2) . . . . ?
C29A C30A C39A C34A 176.8(2) . . . . ?
C29A C30A C39A C38A -2.1(3) . . . . ?
C30A C31A C32A C33A 1.4(4) . . . . ?
C31A C30A C39A C34A -2.2(3) . . . . ?
C31A C30A C39A C38A 178.9(2) . . . . ?
C31A C32A C33A C34A -0.9(4) . . . . ?
C32A C33A C34A C35A 178.2(2) . . . . ?
C32A C33A C34A C39A -1.2(4) . . . . ?
C33A C34A C35A C36A 176.1(2) . . . . ?
C33A C34A C39A C30A 2.7(3) . . . . ?
C33A C34A C39A C38A -178.4(2) . . . . ?
C34A C35A C36A C37A 1.6(4) . . . . ?
C35A C34A C39A C30A -176.7(2) . . . . ?
C35A C34A C39A C38A 2.2(3) . . . . ?
C35A C36A C37A C24A 179.6(2) . . . . ?
C35A C36A C37A C38A 3.3(3) . . . . ?
C36A C37A C38A C27A 173.91(19) . . . . ?
C36A C37A C38A C39A -5.5(3) . . . . ?
C37A C24A C25A C26A -3.6(3) . . . . ?
C37A C38A C39A C30A -178.36(18) . . . . ?
C37A C38A C39A C34A 2.7(3) . . . . ?
C38A C27A C28A C29A -0.2(3) . . . . ?
C39A C30A C31A C32A 0.1(4) . . . . ?
C39A C34A C35A C36A -4.4(4) . . . . ?
O3B C2A C3A C4A -167.0(3) . . . . ?
C8B C9A C10A C1A -164.1(7) . . . . ?
C8B C9A C10A C5A 16.0(7) . . . . ?
C15B C16A C17A C12A 15.3(7) . . . . ?
C15B C16A C17A C18A -164.9(6) . . . . ?
C40 C9 C10 C1 -167.8(5) . . . . ?
C40 C9 C10 C5 13.4(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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.865
