# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20240717b
_database_code_depnum_ccdc_archive 'CCDC 2391023'
loop_
_audit_author_name
_audit_author_address
'Yu Lei'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-10-15 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 O4'
_chemical_formula_sum            'C45 H36 O4'
_chemical_formula_weight         640.74
_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 0.0181 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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   34.0625(7)
_cell_length_b                   15.8412(3)
_cell_length_c                   29.0629(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15682.1(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      58.418
_cell_measurement_theta_min      3.041
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.1043 after correction.
The Ratio of minimum to maximum transmission is 0.4057.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1687
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            228135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.462
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8652
_reflns_number_total             14367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00149(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         14367
_refine_ls_number_restraints     471
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.042
_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)+(0.1381P)²+5.7387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2698
_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
2. Restrained planarity
 O1A, C1, O2A, C5
 with sigma of 0.01
 C25, C23, C22, C20, C24, C21, C19
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim O1 \\sim O2 \\sim O1A \\sim O2A \\sim C2A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C66A \\sim C67A
\\sim C68A \\sim C69A \\sim C70A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C21A \\sim C22A
\\sim C23A \\sim C24A \\sim C25A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C46 \\sim O5 \\sim O6 \\sim C47A \\sim O5A \\sim O6A \\sim C47: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{C1, C2A, O1A, O2A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C1, C2, O1, O2}
{C20, C21A, C22A, C23A, C24A, C25A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C20, C21, C22, C23, C24, C25}
{C46, C47A, O5A, O6A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C46, C47, O5, O6}
{C65, C66A, C67A, C68A, C69A, C70A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C65, C66, C67, C68, C69, C70}
5. Others
 Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=
 Sof(H69A)=Sof(C70A)=Sof(H70A)=1-FVAR(1)
 Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=
 Sof(C70)=Sof(H70)=FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(O1A)=Sof(O2A)=1-FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(O1)=Sof(O2)=FVAR(2)
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(O5A)=Sof(O6A)=1-FVAR(3)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(O5)=Sof(O6)=FVAR(3)
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=1-FVAR(4)
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(H25)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C56(H56), C59(H59)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B), C51(H51A,H51B), C62(H62A,H62B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A),
  C57(H57), C58(H58), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
 C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80),
  C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88),
 C89(H89), C90(H90), C66A(H66A), C67A(H67A), C68A(H68A), C69A(H69A), C70A(H70A)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C2A(H2AA,H2AB,H2AC), C47(H47A,H47B,H47C),
 C49(H49A,H49B,H49C), C47A(H47D,H47E,H47F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
C1 C 0.19403(14) 0.7384(2) 0.38889(15) 0.0923(11) Uani 1 1 d D U . . .
C2 C 0.12900(16) 0.7412(4) 0.3611(2) 0.139(2) Uani 0.877(7) 1 d D U P A 1
H2A H 0.134537 0.780661 0.336822 0.209 Uiso 0.877(7) 1 calc R U P A 1
H2B H 0.102786 0.750180 0.372160 0.209 Uiso 0.877(7) 1 calc R U P A 1
H2C H 0.131359 0.684705 0.349477 0.209 Uiso 0.877(7) 1 calc R U P A 1
O1 O 0.20502(15) 0.7094(3) 0.35229(14) 0.1256(15) Uani 0.877(7) 1 d D U P A 1
O2 O 0.15673(11) 0.7536(3) 0.39844(18) 0.1038(13) Uani 0.877(7) 1 d D U P A 1
C3 C 0.21466(9) 0.84197(18) 0.44786(11) 0.0675(7) Uani 1 1 d . . . . .
C4 C 0.20833(13) 0.9866(2) 0.42961(13) 0.1007(12) Uani 1 1 d . . . . .
H4A H 0.199153 1.020377 0.404373 0.151 Uiso 1 1 calc R U . . .
H4B H 0.233388 1.007239 0.439706 0.151 Uiso 1 1 calc R U . . .
H4C H 0.189880 0.989832 0.454515 0.151 Uiso 1 1 calc R U . . .
C5 C 0.22094(9) 0.75323(18) 0.42886(10) 0.0696(8) Uani 1 1 d . . . . .
C6 C 0.26451(10) 0.7436(2) 0.41520(11) 0.0757(9) Uani 1 1 d . . . . .
H6A H 0.267374 0.705966 0.389090 0.091 Uiso 1 1 calc R U . . .
H6B H 0.275987 0.797873 0.407583 0.091 Uiso 1 1 calc R U . . .
C7 C 0.28336(9) 0.70667(17) 0.45767(10) 0.0658(7) Uani 1 1 d . . . . .
C8 C 0.32317(9) 0.70216(17) 0.46729(10) 0.0670(7) Uani 1 1 d . . . . .
C9 C 0.33489(9) 0.66788(18) 0.50997(10) 0.0685(8) Uani 1 1 d . . . . .
C10 C 0.30635(10) 0.63449(18) 0.54027(10) 0.0684(8) Uani 1 1 d . . . . .
C11 C 0.32054(11) 0.58658(19) 0.58283(11) 0.0772(9) Uani 1 1 d . . . . .
H11 H 0.341182 0.620186 0.597529 0.093 Uiso 1 1 calc R U . . .
C12 C 0.28851(13) 0.5724(2) 0.61750(12) 0.0850(10) Uani 1 1 d . . . . .
H12 H 0.295619 0.552107 0.646333 0.102 Uiso 1 1 calc R U . . .
C13 C 0.25114(13) 0.5869(2) 0.60978(12) 0.0849(10) Uani 1 1 d . . . . .
H13 H 0.233673 0.578302 0.633925 0.102 Uiso 1 1 calc R U . . .
C14 C 0.23469(10) 0.61632(18) 0.56469(11) 0.0729(8) Uani 1 1 d . . . . .
H14 H 0.219767 0.667837 0.571208 0.087 Uiso 1 1 calc R U . . .
C15 C 0.26615(10) 0.64054(17) 0.53015(10) 0.0679(8) Uani 1 1 d . . . . .
C16 C 0.25534(9) 0.67696(17) 0.48798(10) 0.0657(7) Uani 1 1 d . . . . .
C17 C 0.21489(10) 0.68898(19) 0.46842(12) 0.0768(9) Uani 1 1 d . . . . .
H17A H 0.197093 0.711201 0.491484 0.092 Uiso 1 1 calc R U . . .
H17B H 0.204473 0.636127 0.456805 0.092 Uiso 1 1 calc R U . . .
C18 C 0.35169(10) 0.7337(2) 0.43514(12) 0.0744(8) Uani 1 1 d . . . . .
C19 C 0.37572(11) 0.7563(2) 0.40785(12) 0.0813(9) Uani 1 1 d . . . . .
C20 C 0.40701(11) 0.7820(2) 0.37791(12) 0.0839(9) Uani 1 1 d D U . . .
C21 C 0.4025(4) 0.8197(9) 0.3353(4) 0.093(3) Uani 0.42(2) 1 d D U P B 1
H21 H 0.377460 0.829829 0.323787 0.112 Uiso 0.42(2) 1 calc R U P B 1
C22 C 0.4354(5) 0.8423(10) 0.3097(4) 0.107(3) Uani 0.42(2) 1 d D U P B 1
H22 H 0.432121 0.867021 0.280953 0.129 Uiso 0.42(2) 1 calc R U P B 1
C23 C 0.4721(5) 0.8288(7) 0.3263(5) 0.117(3) Uani 0.42(2) 1 d D U P B 1
H23 H 0.493950 0.844157 0.308999 0.141 Uiso 0.42(2) 1 calc R U P B 1
C24 C 0.4767(3) 0.7931(11) 0.3677(6) 0.115(3) Uani 0.42(2) 1 d D U P B 1
H24 H 0.501921 0.784092 0.378822 0.138 Uiso 0.42(2) 1 calc R U P B 1
C25 C 0.4453(2) 0.7692(10) 0.3944(5) 0.106(3) Uani 0.42(2) 1 d D U P B 1
H25 H 0.449338 0.744832 0.423065 0.127 Uiso 0.42(2) 1 calc R U P B 1
C26 C 0.37709(10) 0.6715(2) 0.52231(12) 0.0752(8) Uani 1 1 d . . . . .
C27 C 0.40565(11) 0.6260(2) 0.49902(13) 0.0887(10) Uani 1 1 d . . . . .
H27 H 0.398317 0.590459 0.475052 0.106 Uiso 1 1 calc R U . . .
C28 C 0.44453(13) 0.6326(3) 0.51079(17) 0.1083(13) Uani 1 1 d . . . . .
H28 H 0.463212 0.600889 0.495106 0.130 Uiso 1 1 calc R U . . .
C29 C 0.45598(15) 0.6855(4) 0.5454(2) 0.1291(17) Uani 1 1 d . . . . .
H29 H 0.482427 0.690333 0.552908 0.155 Uiso 1 1 calc R U . . .
C30 C 0.42858(16) 0.7313(3) 0.56915(19) 0.1240(16) Uani 1 1 d . . . . .
H30 H 0.436366 0.767020 0.592831 0.149 Uiso 1 1 calc R U . . .
C31 C 0.38930(13) 0.7243(2) 0.55781(14) 0.0952(11) Uani 1 1 d . . . . .
H31 H 0.370771 0.755252 0.574153 0.114 Uiso 1 1 calc R U . . .
C32 C 0.33854(10) 0.5038(2) 0.56723(11) 0.0746(8) Uani 1 1 d . . . . .
H32 H 0.321969 0.464288 0.553722 0.090 Uiso 1 1 calc R U . . .
C33 C 0.37563(11) 0.4839(2) 0.57137(11) 0.0793(9) Uani 1 1 d . . . . .
H33 H 0.391439 0.523344 0.586158 0.095 Uiso 1 1 calc R U . . .
C34 C 0.39548(10) 0.4062(2) 0.55535(11) 0.0787(9) Uani 1 1 d . . . . .
C35 C 0.37642(11) 0.3423(2) 0.53206(13) 0.0878(10) Uani 1 1 d . . . . .
H35 H 0.349638 0.346862 0.526320 0.105 Uiso 1 1 calc R U . . .
C36 C 0.39652(14) 0.2719(3) 0.51717(15) 0.1052(12) Uani 1 1 d . . . . .
H36 H 0.383182 0.229518 0.501460 0.126 Uiso 1 1 calc R U . . .
C37 C 0.43558(16) 0.2638(3) 0.52524(17) 0.1152(15) Uani 1 1 d . . . . .
H37 H 0.448853 0.215800 0.515314 0.138 Uiso 1 1 calc R U . . .
C38 C 0.45527(14) 0.3256(4) 0.54777(19) 0.1190(15) Uani 1 1 d . . . . .
H38 H 0.482077 0.320373 0.553096 0.143 Uiso 1 1 calc R U . . .
C39 C 0.43542(12) 0.3965(3) 0.56281(15) 0.1027(12) Uani 1 1 d . . . . .
H39 H 0.449150 0.438641 0.578261 0.123 Uiso 1 1 calc R U . . .
C40 C 0.20519(10) 0.55125(19) 0.54792(12) 0.0742(8) Uani 1 1 d . . . . .
C41 C 0.21740(11) 0.4751(2) 0.53014(13) 0.0875(10) Uani 1 1 d . . . . .
H41 H 0.244065 0.464553 0.526437 0.105 Uiso 1 1 calc R U . . .
C42 C 0.19032(14) 0.4143(2) 0.51778(15) 0.1051(13) Uani 1 1 d . . . . .
H42 H 0.198997 0.363230 0.505757 0.126 Uiso 1 1 calc R U . . .
C43 C 0.15123(15) 0.4281(3) 0.52290(17) 0.1150(14) Uani 1 1 d . . . . .
H43 H 0.133255 0.386571 0.514612 0.138 Uiso 1 1 calc R U . . .
C44 C 0.13843(14) 0.5038(3) 0.5404(2) 0.1276(16) Uani 1 1 d . . . . .
H44 H 0.111712 0.514223 0.543745 0.153 Uiso 1 1 calc R U . . .
C45 C 0.16573(12) 0.5647(3) 0.55317(16) 0.1063(13) Uani 1 1 d . . . . .
H45 H 0.157033 0.615540 0.565488 0.128 Uiso 1 1 calc R U . . .
O3 O 0.21343(7) 0.85882(14) 0.48801(7) 0.0847(7) Uani 1 1 d . . . . .
O4 O 0.21219(8) 0.89973(13) 0.41486(7) 0.0900(7) Uani 1 1 d . . . . .
C2A C 0.1654(10) 0.760(3) 0.3176(9) 0.127(6) Uani 0.123(7) 1 d D U P A 2
H2AA H 0.172110 0.763812 0.285616 0.191 Uiso 0.123(7) 1 calc R U P A 2
H2AB H 0.155567 0.813538 0.328031 0.191 Uiso 0.123(7) 1 calc R U P A 2
H2AC H 0.145574 0.717619 0.321787 0.191 Uiso 0.123(7) 1 calc R U P A 2
O1A O 0.1609(6) 0.7259(19) 0.4044(12) 0.110(6) Uani 0.123(7) 1 d D U P A 2
O2A O 0.2002(9) 0.7375(18) 0.3441(5) 0.112(5) Uani 0.123(7) 1 d D U P A 2
C21A C 0.3992(3) 0.8351(6) 0.3414(3) 0.0895(19) Uani 0.58(2) 1 d D U P B 2
H21A H 0.373875 0.855015 0.336522 0.107 Uiso 0.58(2) 1 calc R U P B 2
C22A C 0.4294(3) 0.8584(8) 0.3121(3) 0.110(2) Uani 0.58(2) 1 d D U P B 2
H22A H 0.424686 0.897143 0.288701 0.132 Uiso 0.58(2) 1 calc R U P B 2
C23A C 0.4660(3) 0.8251(7) 0.3173(4) 0.119(2) Uani 0.58(2) 1 d D U P B 2
H23A H 0.486077 0.841286 0.297457 0.143 Uiso 0.58(2) 1 calc R U P B 2
C24A C 0.4732(3) 0.7688(9) 0.3510(5) 0.116(2) Uani 0.58(2) 1 d D U P B 2
H24A H 0.498187 0.745704 0.353858 0.139 Uiso 0.58(2) 1 calc R U P B 2
C25A C 0.4442(2) 0.7450(8) 0.3813(4) 0.108(2) Uani 0.58(2) 1 d D U P B 2
H25A H 0.449245 0.704618 0.403741 0.130 Uiso 0.58(2) 1 calc R U P B 2
C46 C 0.17994(14) 0.5098(2) 0.33198(14) 0.0837(9) Uani 1 1 d D U . . .
C47 C 0.15895(17) 0.5004(4) 0.40853(16) 0.111(2) Uani 0.816(7) 1 d D U P C 1
H47A H 0.141266 0.454821 0.401964 0.167 Uiso 0.816(7) 1 calc R U P C 1
H47B H 0.145052 0.553059 0.406730 0.167 Uiso 0.816(7) 1 calc R U P C 1
H47C H 0.169526 0.493596 0.438921 0.167 Uiso 0.816(7) 1 calc R U P C 1
O5 O 0.14672(14) 0.5193(6) 0.3199(2) 0.1033(15) Uani 0.816(7) 1 d D U P C 1
O6 O 0.19002(16) 0.5002(3) 0.37596(14) 0.0909(13) Uani 0.816(7) 1 d D U P C 1
C48 C 0.21088(9) 0.41066(18) 0.27931(11) 0.0680(7) Uani 1 1 d . . . . .
C49 C 0.20190(13) 0.2666(2) 0.29831(13) 0.1014(13) Uani 1 1 d . . . . .
H49A H 0.187158 0.261302 0.270306 0.152 Uiso 1 1 calc R U . . .
H49B H 0.189515 0.234074 0.322091 0.152 Uiso 1 1 calc R U . . .
H49C H 0.228122 0.246291 0.293493 0.152 Uiso 1 1 calc R U . . .
C50 C 0.21226(9) 0.50020(18) 0.29759(10) 0.0672(7) Uani 1 1 d . . . . .
C51 C 0.25454(10) 0.5169(2) 0.31598(10) 0.0720(8) Uani 1 1 d . . . . .
H51A H 0.254286 0.557163 0.341103 0.086 Uiso 1 1 calc R U . . .
H51B H 0.266814 0.464983 0.326350 0.086 Uiso 1 1 calc R U . . .
C52 C 0.27524(9) 0.55215(17) 0.27463(9) 0.0623(7) Uani 1 1 d . . . . .
C53 C 0.31527(9) 0.56049(17) 0.26770(9) 0.0631(7) Uani 1 1 d . . . . .
C54 C 0.32927(9) 0.59550(17) 0.22595(9) 0.0641(7) Uani 1 1 d . . . . .
C55 C 0.30213(9) 0.62382(17) 0.19264(9) 0.0632(7) Uani 1 1 d . . . . .
C56 C 0.31771(10) 0.66538(19) 0.14880(10) 0.0707(8) Uani 1 1 d . . . . .
H56 H 0.338566 0.629512 0.136260 0.085 Uiso 1 1 calc R U . . .
C57 C 0.28696(12) 0.6754(2) 0.11290(11) 0.0796(9) Uani 1 1 d . . . . .
H57 H 0.295226 0.690096 0.083469 0.096 Uiso 1 1 calc R U . . .
C58 C 0.24924(13) 0.6653(2) 0.11932(10) 0.0812(10) Uani 1 1 d . . . . .
H58 H 0.232594 0.676826 0.094751 0.097 Uiso 1 1 calc R U . . .
C59 C 0.23089(10) 0.63627(19) 0.16374(10) 0.0712(8) Uani 1 1 d . . . . .
H59 H 0.216928 0.583739 0.156723 0.085 Uiso 1 1 calc R U . . .
C60 C 0.26178(9) 0.61410(16) 0.19992(9) 0.0635(7) Uani 1 1 d . . . . .
C61 C 0.24885(9) 0.57828(17) 0.24133(10) 0.0629(7) Uani 1 1 d . . . . .
C62 C 0.20759(9) 0.56276(19) 0.25717(11) 0.0737(8) Uani 1 1 d . . . . .
H62A H 0.191878 0.538324 0.232723 0.088 Uiso 1 1 calc R U . . .
H62B H 0.195333 0.614792 0.267341 0.088 Uiso 1 1 calc R U . . .
C63 C 0.34300(10) 0.53402(19) 0.30200(11) 0.0699(8) Uani 1 1 d . . . . .
C64 C 0.36741(10) 0.5156(2) 0.32962(12) 0.0776(9) Uani 1 1 d . . . . .
C65 C 0.39950(11) 0.4978(2) 0.36001(12) 0.0826(9) Uani 1 1 d D U . . .
C66 C 0.39712(19) 0.4477(11) 0.3986(4) 0.0897(16) Uani 0.790(9) 1 d D U P D 1
H66 H 0.373535 0.421131 0.405679 0.108 Uiso 0.790(9) 1 calc R U P D 1
C67 C 0.4292(2) 0.4362(5) 0.4271(3) 0.100(2) Uani 0.790(9) 1 d D U P D 1
H67 H 0.427048 0.400698 0.452405 0.120 Uiso 0.790(9) 1 calc R U P D 1
C68 C 0.46320(18) 0.4751(4) 0.4189(2) 0.1018(18) Uani 0.790(9) 1 d D U P D 1
H68 H 0.484988 0.464543 0.437289 0.122 Uiso 0.790(9) 1 calc R U P D 1
C69 C 0.46552(15) 0.5295(5) 0.3837(2) 0.1075(18) Uani 0.790(9) 1 d D U P D 1
H69 H 0.488885 0.558545 0.378836 0.129 Uiso 0.790(9) 1 calc R U P D 1
C70 C 0.43450(14) 0.5438(4) 0.35472(19) 0.0979(17) Uani 0.790(9) 1 d D U P D 1
H70 H 0.436607 0.583940 0.331502 0.117 Uiso 0.790(9) 1 calc R U P D 1
C71 C 0.37211(9) 0.59750(19) 0.21817(10) 0.0686(8) Uani 1 1 d . . . . .
C72 C 0.39016(11) 0.5345(2) 0.19262(12) 0.0866(10) Uani 1 1 d . . . . .
H72 H 0.374879 0.492711 0.179043 0.104 Uiso 1 1 calc R U . . .
C73 C 0.43010(13) 0.5327(3) 0.18704(15) 0.1109(14) Uani 1 1 d . . . . .
H73 H 0.441491 0.490254 0.169458 0.133 Uiso 1 1 calc R U . . .
C74 C 0.45335(13) 0.5926(4) 0.20697(15) 0.1123(14) Uani 1 1 d . . . . .
H74 H 0.480464 0.590423 0.203445 0.135 Uiso 1 1 calc R U . . .
C75 C 0.43642(13) 0.6556(3) 0.23215(15) 0.1045(12) Uani 1 1 d . . . . .
H75 H 0.452032 0.697227 0.245355 0.125 Uiso 1 1 calc R U . . .
C76 C 0.39620(11) 0.6577(2) 0.23806(12) 0.0878(10) Uani 1 1 d . . . . .
H76 H 0.385078 0.700456 0.255732 0.105 Uiso 1 1 calc R U . . .
C77 C 0.33523(11) 0.75119(19) 0.15970(11) 0.0747(8) Uani 1 1 d . . . . .
H77 H 0.319626 0.789498 0.175624 0.090 Uiso 1 1 calc R U . . .
C78 C 0.37069(11) 0.7752(2) 0.14831(12) 0.0821(9) Uani 1 1 d . . . . .
H78 H 0.385624 0.736162 0.132041 0.099 Uiso 1 1 calc R U . . .
C79 C 0.38971(11) 0.8563(2) 0.15814(12) 0.0826(9) Uani 1 1 d . . . . .
C80 C 0.42303(14) 0.8786(3) 0.13504(19) 0.1310(18) Uani 1 1 d . . . . .
H80 H 0.433267 0.842185 0.112991 0.157 Uiso 1 1 calc R U . . .
C81 C 0.44176(17) 0.9539(4) 0.1438(2) 0.161(2) Uani 1 1 d . . . . .
H81 H 0.464122 0.968584 0.127248 0.193 Uiso 1 1 calc R U . . .
C82 C 0.42727(17) 1.0076(4) 0.1771(2) 0.1396(19) Uani 1 1 d . . . . .
H82 H 0.440070 1.058133 0.183477 0.168 Uiso 1 1 calc R U . . .
C83 C 0.39463(15) 0.9866(3) 0.2002(2) 0.1252(16) Uani 1 1 d . . . . .
H83 H 0.384917 1.022189 0.222970 0.150 Uiso 1 1 calc R U . . .
C84 C 0.37552(13) 0.9122(3) 0.19028(16) 0.1090(13) Uani 1 1 d . . . . .
H84 H 0.352365 0.899416 0.205728 0.131 Uiso 1 1 calc R U . . .
C85 C 0.20026(10) 0.6981(2) 0.18065(11) 0.0765(9) Uani 1 1 d . . . . .
C86 C 0.16106(13) 0.6847(3) 0.17155(16) 0.1094(13) Uani 1 1 d . . . . .
H86 H 0.153662 0.637902 0.154272 0.131 Uiso 1 1 calc R U . . .
C87 C 0.13237(16) 0.7395(4) 0.1876(2) 0.1387(19) Uani 1 1 d . . . . .
H87 H 0.106072 0.729482 0.180982 0.166 Uiso 1 1 calc R U . . .
C88 C 0.14299(19) 0.8085(4) 0.2133(2) 0.1354(19) Uani 1 1 d . . . . .
H88 H 0.123874 0.845015 0.224535 0.162 Uiso 1 1 calc R U . . .
C89 C 0.18189(18) 0.8234(3) 0.22235(17) 0.1164(15) Uani 1 1 d . . . . .
H89 H 0.189228 0.870000 0.239815 0.140 Uiso 1 1 calc R U . . .
C90 C 0.21039(12) 0.7686(2) 0.20533(13) 0.0919(10) Uani 1 1 d . . . . .
H90 H 0.236759 0.780031 0.210801 0.110 Uiso 1 1 calc R U . . .
O7 O 0.21674(8) 0.39159(15) 0.23998(8) 0.0925(7) Uani 1 1 d . . . . .
O8 O 0.20324(8) 0.35456(13) 0.31196(7) 0.0878(7) Uani 1 1 d . . . . .
C47A C 0.1226(6) 0.5165(18) 0.3728(8) 0.119(6) Uani 0.184(7) 1 d D U P C 2
H47D H 0.099827 0.552263 0.373765 0.178 Uiso 0.184(7) 1 calc R U P C 2
H47E H 0.140429 0.532542 0.396778 0.178 Uiso 0.184(7) 1 calc R U P C 2
H47F H 0.114714 0.458823 0.377114 0.178 Uiso 0.184(7) 1 calc R U P C 2
O5A O 0.1964(8) 0.5224(18) 0.3686(6) 0.109(5) Uani 0.184(7) 1 d D U P C 2
O6A O 0.1414(4) 0.525(3) 0.3294(8) 0.096(4) Uani 0.184(7) 1 d D U P C 2
C66A C 0.3925(6) 0.444(4) 0.3962(18) 0.091(3) Uani 0.210(9) 1 d D U P D 2
H66A H 0.367211 0.424184 0.402134 0.109 Uiso 0.210(9) 1 calc R U P D 2
C67A C 0.4237(7) 0.418(2) 0.4234(9) 0.098(3) Uani 0.210(9) 1 d D U P D 2
H67A H 0.419194 0.385940 0.449520 0.118 Uiso 0.210(9) 1 calc R U P D 2
C68A C 0.4603(6) 0.4409(17) 0.4123(7) 0.104(3) Uani 0.210(9) 1 d D U P D 2
H68A H 0.480608 0.433549 0.433371 0.124 Uiso 0.210(9) 1 calc R U P D 2
C69A C 0.4678(4) 0.4741(18) 0.3708(7) 0.106(3) Uani 0.210(9) 1 d D U P D 2
H69A H 0.493581 0.483704 0.361853 0.127 Uiso 0.210(9) 1 calc R U P D 2
C70A C 0.4376(3) 0.4940(17) 0.3412(6) 0.100(3) Uani 0.210(9) 1 d D U P D 2
H70A H 0.442159 0.504523 0.310216 0.120 Uiso 0.210(9) 1 calc R U P D 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
C1 O1 1.218(6) . ?
C1 O2 1.322(6) . ?
C1 C5 1.498(5) . ?
C1 O1A 1.230(12) . ?
C1 O2A 1.318(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 O2 1.453(7) . ?
C3 C5 1.525(4) . ?
C3 O3 1.198(3) . ?
C3 O4 1.328(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 O4 1.447(4) . ?
C5 C6 1.544(5) . ?
C5 C17 1.549(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.509(4) . ?
C7 C8 1.386(4) . ?
C7 C16 1.382(4) . ?
C8 C9 1.412(4) . ?
C8 C18 1.438(5) . ?
C9 C10 1.414(4) . ?
C9 C26 1.483(4) . ?
C10 C11 1.529(4) . ?
C10 C15 1.404(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.502(5) . ?
C11 C32 1.517(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.313(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.500(5) . ?
C14 H14 0.9800 . ?
C14 C15 1.517(4) . ?
C14 C40 1.520(4) . ?
C15 C16 1.404(4) . ?
C16 C17 1.502(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.195(5) . ?
C19 C20 1.435(5) . ?
C20 C21 1.382(8) . ?
C20 C25 1.403(8) . ?
C20 C21A 1.379(6) . ?
C20 C25A 1.399(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.339(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(5) . ?
C26 C31 1.391(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.308(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.479(5) . ?
C34 C35 1.380(5) . ?
C34 C39 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.357(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.356(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.376(4) . ?
C40 C45 1.369(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.357(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(6) . ?
C45 H45 0.9300 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2A O2A 1.458(12) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.387(7) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.360(8) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.348(8) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.376(8) . ?
C25A H25A 0.9300 . ?
C46 O5 1.194(7) . ?
C46 O6 1.332(6) . ?
C46 C50 1.495(5) . ?
C46 O5A 1.218(12) . ?
C46 O6A 1.338(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 O6 1.420(7) . ?
C48 C50 1.515(4) . ?
C48 O7 1.199(3) . ?
C48 O8 1.326(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 O8 1.449(4) . ?
C50 C51 1.558(4) . ?
C50 C62 1.545(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.502(4) . ?
C52 C53 1.384(4) . ?
C52 C61 1.384(4) . ?
C53 C54 1.417(4) . ?
C53 C63 1.436(4) . ?
C54 C55 1.412(4) . ?
C54 C71 1.477(4) . ?
C55 C56 1.529(4) . ?
C55 C60 1.399(4) . ?
C56 H56 0.9800 . ?
C56 C57 1.487(5) . ?
C56 C77 1.518(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.308(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.506(5) . ?
C59 H59 0.9800 . ?
C59 C60 1.529(4) . ?
C59 C85 1.513(4) . ?
C60 C61 1.401(4) . ?
C61 C62 1.499(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.192(4) . ?
C64 C65 1.433(5) . ?
C65 C66 1.377(5) . ?
C65 C70 1.405(5) . ?
C65 C66A 1.378(9) . ?
C65 C70A 1.409(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.383(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.332(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.340(7) . ?
C69 H69 0.9300 . ?
C69 C70 1.370(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.388(4) . ?
C71 C76 1.385(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.370(5) . ?
C73 H73 0.9300 . ?
C73 C74 1.364(6) . ?
C74 H74 0.9300 . ?
C74 C75 1.366(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.381(5) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C77 C78 1.309(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.467(5) . ?
C79 C80 1.365(5) . ?
C79 C84 1.375(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.377(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.380(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.341(7) . ?
C83 H83 0.9300 . ?
C83 C84 1.377(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.377(5) . ?
C85 C90 1.372(5) . ?
C86 H86 0.9300 . ?
C86 C87 1.388(7) . ?
C87 H87 0.9300 . ?
C87 C88 1.373(8) . ?
C88 H88 0.9300 . ?
C88 C89 1.371(7) . ?
C89 H89 0.9300 . ?
C89 C90 1.393(6) . ?
C90 H90 0.9300 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C47A O6A 1.421(12) . ?
C66A H66A 0.9300 . ?
C66A C67A 1.385(10) . ?
C67A H67A 0.9300 . ?
C67A C68A 1.336(10) . ?
C68A H68A 0.9300 . ?
C68A C69A 1.341(10) . ?
C69A H69A 0.9300 . ?
C69A C70A 1.376(10) . ?
C70A H70A 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
O1 C1 O2 123.2(4) . . ?
O1 C1 C5 123.2(4) . . ?
O2 C1 C5 113.4(4) . . ?
O1A C1 C5 107.6(19) . . ?
O1A C1 O2A 120.4(16) . . ?
O2A C1 C5 132.1(15) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
C1 O2 C2 116.3(5) . . ?
O3 C3 C5 124.3(3) . . ?
O3 C3 O4 123.2(3) . . ?
O4 C3 C5 112.5(3) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
C1 C5 C3 109.8(3) . . ?
C1 C5 C6 111.9(3) . . ?
C1 C5 C17 113.0(3) . . ?
C3 C5 C6 108.6(3) . . ?
C3 C5 C17 108.6(3) . . ?
C6 C5 C17 104.7(2) . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C7 C6 C5 103.7(3) . . ?
C7 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
C8 C7 C6 127.0(3) . . ?
C16 C7 C6 111.1(3) . . ?
C16 C7 C8 122.0(3) . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 C18 120.8(3) . . ?
C9 C8 C18 120.9(3) . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 C26 118.1(3) . . ?
C10 C9 C26 122.0(3) . . ?
C9 C10 C11 118.2(3) . . ?
C15 C10 C9 121.0(3) . . ?
C15 C10 C11 120.8(3) . . ?
C10 C11 H11 108.0 . . ?
C12 C11 C10 112.8(3) . . ?
C12 C11 H11 108.0 . . ?
C12 C11 C32 111.4(3) . . ?
C32 C11 C10 108.4(3) . . ?
C32 C11 H11 108.0 . . ?
C11 C12 H12 117.8 . . ?
C13 C12 C11 124.3(3) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 H13 117.8 . . ?
C12 C13 C14 124.5(3) . . ?
C14 C13 H13 117.8 . . ?
C13 C14 H14 106.5 . . ?
C13 C14 C15 113.1(3) . . ?
C13 C14 C40 108.5(3) . . ?
C15 C14 H14 106.5 . . ?
C15 C14 C40 115.2(3) . . ?
C40 C14 H14 106.5 . . ?
C10 C15 C14 122.2(3) . . ?
C10 C15 C16 117.8(3) . . ?
C16 C15 C14 119.8(3) . . ?
C7 C16 C15 121.0(3) . . ?
C7 C16 C17 110.4(3) . . ?
C15 C16 C17 128.5(3) . . ?
C5 C17 H17A 111.0 . . ?
C5 C17 H17B 111.0 . . ?
C16 C17 C5 104.0(3) . . ?
C16 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C8 177.1(3) . . ?
C18 C19 C20 175.2(4) . . ?
C21 C20 C19 125.6(7) . . ?
C21 C20 C25 118.1(7) . . ?
C25 C20 C19 116.3(6) . . ?
C21A C20 C19 119.7(5) . . ?
C21A C20 C25A 118.9(6) . . ?
C25A C20 C19 120.7(5) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(9) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(9) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(9) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(9) . . ?
C25 C24 H24 118.9 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.5(8) . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C9 122.8(3) . . ?
C27 C26 C31 117.7(3) . . ?
C31 C26 C9 119.5(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C11 C32 H32 117.6 . . ?
C33 C32 C11 124.9(3) . . ?
C33 C32 H32 117.6 . . ?
C32 C33 H33 116.1 . . ?
C32 C33 C34 127.8(3) . . ?
C34 C33 H33 116.1 . . ?
C35 C34 C33 123.3(3) . . ?
C35 C34 C39 117.2(4) . . ?
C39 C34 C33 119.4(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(4) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.4(5) . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C14 121.0(3) . . ?
C45 C40 C14 120.5(3) . . ?
C45 C40 C41 118.3(3) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.5(4) . . ?
C45 C44 H44 120.3 . . ?
C40 C45 C44 121.3(4) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C3 O4 C4 116.6(2) . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
O2A C2A H2AA 109.5 . . ?
O2A C2A H2AB 109.5 . . ?
O2A C2A H2AC 109.5 . . ?
C1 O2A C2A 112.9(16) . . ?
C20 C21A H21A 120.3 . . ?
C20 C21A C22A 119.5(7) . . ?
C22A C21A H21A 120.3 . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A C21A 120.5(7) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A C22A 120.2(7) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 119.5 . . ?
C23A C24A C25A 121.0(7) . . ?
C25A C24A H24A 119.5 . . ?
C20 C25A H25A 120.3 . . ?
C24A C25A C20 119.4(7) . . ?
C24A C25A H25A 120.3 . . ?
O5 C46 O6 122.7(4) . . ?
O5 C46 C50 120.9(5) . . ?
O6 C46 C50 116.1(4) . . ?
O5A C46 C50 105.2(14) . . ?
O5A C46 O6A 118.1(14) . . ?
O6A C46 C50 134.8(10) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C47 H47A 109.5 . . ?
O6 C47 H47B 109.5 . . ?
O6 C47 H47C 109.5 . . ?
C46 O6 C47 116.6(5) . . ?
O7 C48 C50 124.4(3) . . ?
O7 C48 O8 123.1(3) . . ?
O8 C48 C50 112.5(3) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
C46 C50 C48 107.9(3) . . ?
C46 C50 C51 115.7(3) . . ?
C46 C50 C62 111.5(3) . . ?
C48 C50 C51 107.9(2) . . ?
C48 C50 C62 109.3(2) . . ?
C62 C50 C51 104.3(2) . . ?
C50 C51 H51A 111.2 . . ?
C50 C51 H51B 111.2 . . ?
H51A C51 H51B 109.1 . . ?
C52 C51 C50 102.9(2) . . ?
C52 C51 H51A 111.2 . . ?
C52 C51 H51B 111.2 . . ?
C53 C52 C51 127.9(3) . . ?
C61 C52 C51 111.5(3) . . ?
C61 C52 C53 120.6(3) . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 C63 121.3(3) . . ?
C54 C53 C63 119.2(3) . . ?
C53 C54 C71 118.2(3) . . ?
C55 C54 C53 119.4(3) . . ?
C55 C54 C71 122.4(3) . . ?
C54 C55 C56 118.7(3) . . ?
C60 C55 C54 120.3(3) . . ?
C60 C55 C56 121.0(3) . . ?
C55 C56 H56 108.2 . . ?
C57 C56 C55 112.7(3) . . ?
C57 C56 H56 108.2 . . ?
C57 C56 C77 109.1(3) . . ?
C77 C56 C55 110.4(2) . . ?
C77 C56 H56 108.2 . . ?
C56 C57 H57 117.3 . . ?
C58 C57 C56 125.3(3) . . ?
C58 C57 H57 117.3 . . ?
C57 C58 H58 117.7 . . ?
C57 C58 C59 124.6(3) . . ?
C59 C58 H58 117.7 . . ?
C58 C59 H59 106.4 . . ?
C58 C59 C60 112.0(3) . . ?
C58 C59 C85 111.5(3) . . ?
C60 C59 H59 106.4 . . ?
C85 C59 H59 106.4 . . ?
C85 C59 C60 113.6(3) . . ?
C55 C60 C59 123.2(3) . . ?
C55 C60 C61 118.9(3) . . ?
C61 C60 C59 117.9(3) . . ?
C52 C61 C60 121.1(3) . . ?
C52 C61 C62 110.2(3) . . ?
C60 C61 C62 128.7(3) . . ?
C50 C62 H62A 111.0 . . ?
C50 C62 H62B 111.0 . . ?
C61 C62 C50 104.0(2) . . ?
C61 C62 H62A 111.0 . . ?
C61 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C64 C63 C53 176.3(3) . . ?
C63 C64 C65 174.3(4) . . ?
C66 C65 C64 124.8(4) . . ?
C66 C65 C70 116.0(5) . . ?
C70 C65 C64 118.5(3) . . ?
C66A C65 C64 117.4(11) . . ?
C66A C65 C70A 115.4(15) . . ?
C70A C65 C64 118.2(7) . . ?
C65 C66 H66 119.4 . . ?
C65 C66 C67 121.1(5) . . ?
C67 C66 H66 119.4 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.3(5) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.5 . . ?
C67 C68 C69 119.0(5) . . ?
C69 C68 H68 120.5 . . ?
C68 C69 H69 119.0 . . ?
C68 C69 C70 122.0(5) . . ?
C70 C69 H69 119.0 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.1(4) . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C54 120.3(3) . . ?
C76 C71 C54 122.4(3) . . ?
C76 C71 C72 117.2(3) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 C71 121.2(4) . . ?
C73 C72 H72 119.4 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(4) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.4(4) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.2(4) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 H76 119.4 . . ?
C75 C76 C71 121.2(4) . . ?
C75 C76 H76 119.4 . . ?
C56 C77 H77 117.6 . . ?
C78 C77 C56 124.8(3) . . ?
C78 C77 H77 117.6 . . ?
C77 C78 H78 116.1 . . ?
C77 C78 C79 127.8(3) . . ?
C79 C78 H78 116.1 . . ?
C80 C79 C78 119.9(4) . . ?
C80 C79 C84 117.4(4) . . ?
C84 C79 C78 122.8(3) . . ?
C79 C80 H80 119.4 . . ?
C79 C80 C81 121.2(5) . . ?
C81 C80 H80 119.4 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.9(5) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 120.2 . . ?
C83 C82 C81 119.7(5) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0(5) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 C83 121.8(4) . . ?
C79 C84 H84 119.1 . . ?
C83 C84 H84 119.1 . . ?
C86 C85 C59 120.4(3) . . ?
C90 C85 C59 121.6(3) . . ?
C90 C85 C86 118.0(4) . . ?
C85 C86 H86 119.3 . . ?
C85 C86 C87 121.4(5) . . ?
C87 C86 H86 119.3 . . ?
C86 C87 H87 120.1 . . ?
C88 C87 C86 119.7(5) . . ?
C88 C87 H87 120.1 . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.7(5) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 H89 120.1 . . ?
C88 C89 C90 119.9(5) . . ?
C90 C89 H89 120.1 . . ?
C85 C90 C89 121.2(4) . . ?
C85 C90 H90 119.4 . . ?
C89 C90 H90 119.4 . . ?
C48 O8 C49 117.0(3) . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
O6A C47A H47D 109.5 . . ?
O6A C47A H47E 109.5 . . ?
O6A C47A H47F 109.5 . . ?
C46 O6A C47A 112.1(14) . . ?
C65 C66A H66A 120.6 . . ?
C65 C66A C67A 118.8(12) . . ?
C67A C66A H66A 120.6 . . ?
C66A C67A H67A 119.9 . . ?
C68A C67A C66A 120.2(11) . . ?
C68A C67A H67A 119.9 . . ?
C67A C68A H68A 120.1 . . ?
C67A C68A C69A 119.8(12) . . ?
C69A C68A H68A 120.1 . . ?
C68A C69A H69A 119.6 . . ?
C68A C69A C70A 120.8(12) . . ?
C70A C69A H69A 119.6 . . ?
C65 C70A H70A 121.4 . . ?
C69A C70A C65 117.1(11) . . ?
C69A C70A H70A 121.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C5 C6 C7 -145.8(3) . . . . ?
C1 C5 C17 C16 145.9(3) . . . . ?
O1 C1 O2 C2 -5.7(7) . . . . ?
O1 C1 C5 C3 131.5(5) . . . . ?
O1 C1 C5 C6 10.8(6) . . . . ?
O1 C1 C5 C17 -107.1(5) . . . . ?
O2 C1 C5 C3 -53.6(4) . . . . ?
O2 C1 C5 C6 -174.3(3) . . . . ?
O2 C1 C5 C17 67.8(4) . . . . ?
C3 C5 C6 C7 92.8(3) . . . . ?
C3 C5 C17 C16 -92.0(3) . . . . ?
C5 C1 O2 C2 179.5(4) . . . . ?
C5 C1 O2A C2A -153(2) . . . . ?
C5 C3 O4 C4 -176.8(3) . . . . ?
C5 C6 C7 C8 -165.3(3) . . . . ?
C5 C6 C7 C16 14.0(3) . . . . ?
C6 C5 C17 C16 23.9(3) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
C6 C7 C8 C18 -0.7(5) . . . . ?
C6 C7 C16 C15 -179.4(3) . . . . ?
C6 C7 C16 C17 1.4(3) . . . . ?
C7 C8 C9 C10 4.0(4) . . . . ?
C7 C8 C9 C26 -173.5(3) . . . . ?
C7 C16 C17 C5 -16.1(3) . . . . ?
C8 C7 C16 C15 -0.1(4) . . . . ?
C8 C7 C16 C17 -179.3(3) . . . . ?
C8 C9 C10 C11 171.3(3) . . . . ?
C8 C9 C10 C15 -4.8(4) . . . . ?
C8 C9 C26 C27 -67.3(4) . . . . ?
C8 C9 C26 C31 110.8(4) . . . . ?
C9 C10 C11 C12 166.4(3) . . . . ?
C9 C10 C11 C32 -69.8(4) . . . . ?
C9 C10 C15 C14 -171.5(3) . . . . ?
C9 C10 C15 C16 3.1(4) . . . . ?
C9 C26 C27 C28 178.5(3) . . . . ?
C9 C26 C31 C30 -177.8(4) . . . . ?
C10 C9 C26 C27 115.3(4) . . . . ?
C10 C9 C26 C31 -66.6(4) . . . . ?
C10 C11 C12 C13 10.3(5) . . . . ?
C10 C11 C32 C33 114.2(4) . . . . ?
C10 C15 C16 C7 -0.7(4) . . . . ?
C10 C15 C16 C17 178.4(3) . . . . ?
C11 C10 C15 C14 12.5(4) . . . . ?
C11 C10 C15 C16 -172.9(3) . . . . ?
C11 C12 C13 C14 2.6(6) . . . . ?
C11 C32 C33 C34 -177.3(3) . . . . ?
C12 C11 C32 C33 -121.2(4) . . . . ?
C12 C13 C14 C15 -8.5(5) . . . . ?
C12 C13 C14 C40 120.6(4) . . . . ?
C13 C14 C15 C10 0.6(4) . . . . ?
C13 C14 C15 C16 -173.9(3) . . . . ?
C13 C14 C40 C41 -74.3(4) . . . . ?
C13 C14 C40 C45 101.1(4) . . . . ?
C14 C15 C16 C7 174.0(3) . . . . ?
C14 C15 C16 C17 -6.9(4) . . . . ?
C14 C40 C41 C42 175.8(3) . . . . ?
C14 C40 C45 C44 -176.3(4) . . . . ?
C15 C10 C11 C12 -17.5(4) . . . . ?
C15 C10 C11 C32 106.4(3) . . . . ?
C15 C14 C40 C41 53.7(4) . . . . ?
C15 C14 C40 C45 -131.0(4) . . . . ?
C15 C16 C17 C5 164.7(3) . . . . ?
C16 C7 C8 C9 -1.6(4) . . . . ?
C16 C7 C8 C18 -179.9(3) . . . . ?
C17 C5 C6 C7 -23.0(3) . . . . ?
C18 C8 C9 C10 -177.7(3) . . . . ?
C18 C8 C9 C26 4.8(4) . . . . ?
C19 C20 C21 C22 179.4(2) . . . . ?
C19 C20 C25 C24 -179.4(2) . . . . ?
C19 C20 C21A C22A -178.8(6) . . . . ?
C19 C20 C25A C24A 177.7(7) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C20 C21A C22A C23A 4.3(13) . . . . ?
C21 C20 C25 C24 -0.9(3) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C20 0.3(4) . . . . ?
C25 C20 C21 C22 1.1(4) . . . . ?
C26 C9 C10 C11 -11.3(4) . . . . ?
C26 C9 C10 C15 172.6(3) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C27 C26 C31 C30 0.4(6) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C26 -0.4(7) . . . . ?
C31 C26 C27 C28 0.3(5) . . . . ?
C32 C11 C12 C13 -111.8(4) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C32 C33 C34 C39 179.8(3) . . . . ?
C33 C34 C35 C36 178.8(3) . . . . ?
C33 C34 C39 C38 -178.9(4) . . . . ?
C34 C35 C36 C37 0.2(6) . . . . ?
C35 C34 C39 C38 -0.4(6) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C37 C38 C39 0.5(7) . . . . ?
C37 C38 C39 C34 -0.1(7) . . . . ?
C39 C34 C35 C36 0.3(5) . . . . ?
C40 C14 C15 C10 -125.0(3) . . . . ?
C40 C14 C15 C16 60.5(4) . . . . ?
C40 C41 C42 C43 -0.1(7) . . . . ?
C41 C40 C45 C44 -0.8(6) . . . . ?
C41 C42 C43 C44 0.4(7) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
C43 C44 C45 C40 1.0(8) . . . . ?
C45 C40 C41 C42 0.3(6) . . . . ?
O3 C3 C5 C1 138.0(4) . . . . ?
O3 C3 C5 C6 -99.3(4) . . . . ?
O3 C3 C5 C17 14.0(4) . . . . ?
O3 C3 O4 C4 0.7(5) . . . . ?
O4 C3 C5 C1 -44.5(4) . . . . ?
O4 C3 C5 C6 78.2(3) . . . . ?
O4 C3 C5 C17 -168.5(3) . . . . ?
O1A C1 C5 C3 -76.2(15) . . . . ?
O1A C1 C5 C6 163.1(14) . . . . ?
O1A C1 C5 C17 45.2(15) . . . . ?
O1A C1 O2A C2A 27(2) . . . . ?
O2A C1 C5 C3 103.5(15) . . . . ?
O2A C1 C5 C6 -17.2(15) . . . . ?
O2A C1 C5 C17 -135.1(15) . . . . ?
C21A C20 C25A C24A 6.6(12) . . . . ?
C21A C22A C23A C24A 0.1(15) . . . . ?
C22A C23A C24A C25A -1.2(16) . . . . ?
C23A C24A C25A C20 -2.2(14) . . . . ?
C25A C20 C21A C22A -7.6(11) . . . . ?
C46 C50 C51 C52 -148.2(3) . . . . ?
C46 C50 C62 C61 151.1(3) . . . . ?
O5 C46 O6 C47 1.0(9) . . . . ?
O5 C46 C50 C48 -77.8(7) . . . . ?
O5 C46 C50 C51 161.3(6) . . . . ?
O5 C46 C50 C62 42.2(7) . . . . ?
O6 C46 C50 C48 96.9(4) . . . . ?
O6 C46 C50 C51 -24.0(5) . . . . ?
O6 C46 C50 C62 -143.1(4) . . . . ?
C48 C50 C51 C52 90.9(3) . . . . ?
C48 C50 C62 C61 -89.7(3) . . . . ?
C50 C46 O6 C47 -173.6(4) . . . . ?
C50 C46 O6A C47A 171.7(15) . . . . ?
C50 C48 O8 C49 -179.0(3) . . . . ?
C50 C51 C52 C53 -164.0(3) . . . . ?
C50 C51 C52 C61 16.4(3) . . . . ?
C51 C50 C62 C61 25.5(3) . . . . ?
C51 C52 C53 C54 179.9(3) . . . . ?
C51 C52 C53 C63 0.1(4) . . . . ?
C51 C52 C61 C60 179.4(2) . . . . ?
C51 C52 C61 C62 -0.1(3) . . . . ?
C52 C53 C54 C55 2.0(4) . . . . ?
C52 C53 C54 C71 -175.4(3) . . . . ?
C52 C61 C62 C50 -16.4(3) . . . . ?
C53 C52 C61 C60 -0.3(4) . . . . ?
C53 C52 C61 C62 -179.8(3) . . . . ?
C53 C54 C55 C56 177.0(2) . . . . ?
C53 C54 C55 C60 -2.7(4) . . . . ?
C53 C54 C71 C72 96.6(4) . . . . ?
C53 C54 C71 C76 -79.0(4) . . . . ?
C54 C55 C56 C57 167.9(3) . . . . ?
C54 C55 C56 C77 -69.8(3) . . . . ?
C54 C55 C60 C59 -174.6(3) . . . . ?
C54 C55 C60 C61 1.9(4) . . . . ?
C54 C71 C72 C73 -176.5(3) . . . . ?
C54 C71 C76 C75 176.6(3) . . . . ?
C55 C54 C71 C72 -80.7(4) . . . . ?
C55 C54 C71 C76 103.7(4) . . . . ?
C55 C56 C57 C58 12.0(4) . . . . ?
C55 C56 C77 C78 126.4(3) . . . . ?
C55 C60 C61 C52 -0.4(4) . . . . ?
C55 C60 C61 C62 179.0(3) . . . . ?
C56 C55 C60 C59 5.6(4) . . . . ?
C56 C55 C60 C61 -177.8(2) . . . . ?
C56 C57 C58 C59 -4.1(5) . . . . ?
C56 C77 C78 C79 -179.1(3) . . . . ?
C57 C56 C77 C78 -109.2(4) . . . . ?
C57 C58 C59 C60 -3.8(4) . . . . ?
C57 C58 C59 C85 124.7(4) . . . . ?
C58 C59 C60 C55 2.7(4) . . . . ?
C58 C59 C60 C61 -173.8(2) . . . . ?
C58 C59 C85 C86 97.1(4) . . . . ?
C58 C59 C85 C90 -83.0(4) . . . . ?
C59 C60 C61 C52 176.3(3) . . . . ?
C59 C60 C61 C62 -4.3(4) . . . . ?
C59 C85 C86 C87 178.5(4) . . . . ?
C59 C85 C90 C89 -177.4(3) . . . . ?
C60 C55 C56 C57 -12.4(4) . . . . ?
C60 C55 C56 C77 109.9(3) . . . . ?
C60 C59 C85 C86 -135.3(3) . . . . ?
C60 C59 C85 C90 44.7(4) . . . . ?
C60 C61 C62 C50 164.2(3) . . . . ?
C61 C52 C53 C54 -0.5(4) . . . . ?
C61 C52 C53 C63 179.7(3) . . . . ?
C62 C50 C51 C52 -25.3(3) . . . . ?
C63 C53 C54 C55 -178.2(3) . . . . ?
C63 C53 C54 C71 4.4(4) . . . . ?
C64 C65 C66 C67 -177.7(10) . . . . ?
C64 C65 C70 C69 178.8(5) . . . . ?
C64 C65 C66A C67A 174(4) . . . . ?
C64 C65 C70A C69A -177.9(16) . . . . ?
C65 C66 C67 C68 2(2) . . . . ?
C65 C66A C67A C68A -6(8) . . . . ?
C66 C65 C70 C69 8.0(13) . . . . ?
C66 C67 C68 C69 3.4(14) . . . . ?
C67 C68 C69 C70 -2.9(11) . . . . ?
C68 C69 C70 C65 -3.0(10) . . . . ?
C70 C65 C66 C67 -7(2) . . . . ?
C71 C54 C55 C56 -5.7(4) . . . . ?
C71 C54 C55 C60 174.5(3) . . . . ?
C71 C72 C73 C74 0.8(7) . . . . ?
C72 C71 C76 C75 0.8(5) . . . . ?
C72 C73 C74 C75 -1.1(7) . . . . ?
C73 C74 C75 C76 1.2(7) . . . . ?
C74 C75 C76 C71 -1.1(6) . . . . ?
C76 C71 C72 C73 -0.6(5) . . . . ?
C77 C56 C57 C58 -111.0(4) . . . . ?
C77 C78 C79 C80 -164.9(4) . . . . ?
C77 C78 C79 C84 15.4(6) . . . . ?
C78 C79 C80 C81 -179.4(5) . . . . ?
C78 C79 C84 C83 177.5(4) . . . . ?
C79 C80 C81 C82 1.3(10) . . . . ?
C80 C79 C84 C83 -2.2(7) . . . . ?
C80 C81 C82 C83 -1.1(10) . . . . ?
C81 C82 C83 C84 -0.8(9) . . . . ?
C82 C83 C84 C79 2.5(8) . . . . ?
C84 C79 C80 C81 0.3(8) . . . . ?
C85 C59 C60 C55 -124.7(3) . . . . ?
C85 C59 C60 C61 58.7(4) . . . . ?
C85 C86 C87 C88 -0.3(8) . . . . ?
C86 C85 C90 C89 2.6(6) . . . . ?
C86 C87 C88 C89 0.9(9) . . . . ?
C87 C88 C89 C90 0.2(8) . . . . ?
C88 C89 C90 C85 -2.0(7) . . . . ?
C90 C85 C86 C87 -1.5(6) . . . . ?
O7 C48 C50 C46 141.2(4) . . . . ?
O7 C48 C50 C51 -93.1(4) . . . . ?
O7 C48 C50 C62 19.8(4) . . . . ?
O7 C48 O8 C49 -0.4(5) . . . . ?
O8 C48 C50 C46 -40.1(4) . . . . ?
O8 C48 C50 C51 85.5(3) . . . . ?
O8 C48 C50 C62 -161.6(3) . . . . ?
O5A C46 C50 C48 115.3(14) . . . . ?
O5A C46 C50 C51 -5.6(14) . . . . ?
O5A C46 C50 C62 -124.6(14) . . . . ?
O5A C46 O6A C47A -27(4) . . . . ?
O6A C46 C50 C48 -82(3) . . . . ?
O6A C46 C50 C51 157(3) . . . . ?
O6A C46 C50 C62 38(3) . . . . ?
C66A C65 C70A C69A -32(4) . . . . ?
C66A C67A C68A C69A -12(6) . . . . ?
C67A C68A C69A C70A 7(4) . . . . ?
C68A C69A C70A C65 15(4) . . . . ?
C70A C65 C66A C67A 27(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 490 electrons were 
found in a volume of 2482Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.65[C4H8O2] per Asymmetric Unit 
which account for 499 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.500 -0.758 1240.8 245.2 '5.2 C4H8O2'
2 0.500 0.000 -0.865 1240.8 245.2 '5.2 C4H8O2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_20241202a
_database_code_depnum_ccdc_archive 'CCDC 2467461'
loop_
_audit_author_name
_audit_author_address
'Zhongwei Xu'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H48 O4'
_chemical_formula_sum            'C51 H48 O4'
_chemical_formula_weight         724.89
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5564(15)
_cell_length_b                   11.9079(18)
_cell_length_c                   20.159(3)
_cell_angle_alpha                94.418(4)
_cell_angle_beta                 98.514(4)
_cell_angle_gamma                109.861(4)
_cell_volume                     2113.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.351
_cell_measurement_theta_min      2.666
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.7276.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72621
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.213
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6908
_reflns_number_total             10284
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10284
_refine_ls_number_restraints     643
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.034
_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)+(0.0728P)²+0.5206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1678
_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
2. Restrained planarity
 C48A, C46A, C45A, C49A, C47A, C44, C50A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim
C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim C11 \\sim C12 \\sim C11A \\sim C12A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C37 \\sim C40 \\sim C41 \\sim C40A \\sim C41A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C28A
\\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C13 \\sim C14 \\sim C15 \\sim O3 \\sim O4 \\sim C14A \\sim C15A \\sim O3A \\sim
O4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{C13, C14A, C15A, O3A, O4A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C13, C14, C15, O3, O4}
{C27, C28A, C29A, C30A, C31A, C32A, C33A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C27, C28, C29, C30, C31, C32, C33}
{C37, C40A, C41A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C37, C40, C41}
{C44, C45A, C46A, C47A, C48A, C49A, C50A, C51A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C44, C45, C46, C47, C48, C49, C50, C51}
{O2, C11A, C12A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O2, C11, C12}
5. Others
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(C48A)=Sof(H48A)=
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51D)=
 Sof(H51E)=Sof(H51F)=1-FVAR(1)
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(C48)=Sof(H48)=Sof(C49)=
 Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 FVAR(1)
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(O3A)=Sof(O4A)=1-FVAR(2)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(O3)=
 Sof(O4)=FVAR(2)
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(3)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(3)
 Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=1-FVAR(4)
 Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=FVAR(4)
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(5)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C27(H27), C27(H27A)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C14(H14A,H14B), C22(H22A,H22B), C40(H40A,H40B), C50(H50A,H50B),
 C11(H11A,H11B), C11A(H11C,H11D), C14A(H14C,H14D), C40A(H40C,H40D), C50A(H50C,
 H50D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
 C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
  C38(H38), C39(H39), C45(H45), C46(H46), C48(H48), C49(H49), C29A(H29A),
 C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C45A(H45A), C46A(H46A),
 C48A(H48A), C49A(H49A)
6.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C41(H41A,H41B,H41C), C51(H51A,H51B,H51C), C12(H12A,H12B,
 H12C), C12A(H12D,H12E,H12F), C15A(H15D,H15E,H15F), C41A(H41D,H41E,H41F),
 C51A(H51D,H51E,H51F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
C1 C 0.57039(18) 0.70181(13) 0.89822(8) 0.0454(4) Uani 1 1 d . . . . .
C2 C 0.60734(17) 0.58337(12) 0.89596(7) 0.0411(3) Uani 1 1 d . . . . .
H2 H 0.573757 0.539213 0.933198 0.049 Uiso 1 1 calc R U . . .
C3 C 0.51454(16) 0.51391(12) 0.82845(7) 0.0387(3) Uani 1 1 d . . . . .
C4 C 0.49849(16) 0.39810(12) 0.80246(7) 0.0406(3) Uani 1 1 d . . . . .
H4 H 0.522045 0.347141 0.831283 0.049 Uiso 1 1 calc R U . . .
C5 C 0.44757(16) 0.35766(12) 0.73382(7) 0.0401(3) Uani 1 1 d . . . . .
C6 C 0.40205(16) 0.43176(13) 0.69084(7) 0.0407(3) Uani 1 1 d . . . . .
C7 C 0.41598(16) 0.54906(13) 0.71830(8) 0.0417(3) Uani 1 1 d . . . . .
C8 C 0.47511(16) 0.58962(13) 0.78664(7) 0.0408(3) Uani 1 1 d . . . . .
C9 C 0.5167(2) 0.71451(14) 0.82379(8) 0.0485(4) Uani 1 1 d . . . . .
H9A H 0.429861 0.739873 0.819609 0.058 Uiso 1 1 calc R U . . .
H9B H 0.597169 0.772322 0.806604 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7069(2) 0.80823(14) 0.93563(9) 0.0545(4) Uani 1 1 d . . . . .
C13 C 0.4412(2) 0.68798(16) 0.93705(9) 0.0554(4) Uani 1 1 d D U . . .
C14 C 0.2825(4) 0.7912(4) 0.97382(19) 0.0796(10) Uani 0.779(6) 1 d D U P A 1
H14A H 0.231027 0.841014 0.953277 0.096 Uiso 0.779(6) 1 calc R U P A 1
H14B H 0.209146 0.710494 0.970928 0.096 Uiso 0.779(6) 1 calc R U P A 1
C15 C 0.3482(5) 0.8408(5) 1.0449(2) 0.1201(17) Uani 0.779(6) 1 d D U P A 1
H15A H 0.427107 0.917672 1.047245 0.180 Uiso 0.779(6) 1 calc R U P A 1
H15B H 0.389547 0.786735 1.066180 0.180 Uiso 0.779(6) 1 calc R U P A 1
H15C H 0.270954 0.850656 1.067705 0.180 Uiso 0.779(6) 1 calc R U P A 1
O3 O 0.3756(7) 0.6017(3) 0.9614(4) 0.0786(17) Uani 0.779(6) 1 d D U P A 1
O4 O 0.4038(3) 0.7880(2) 0.93782(15) 0.0657(7) Uani 0.779(6) 1 d D U P A 1
C16 C 0.76728(17) 0.59095(13) 0.89025(7) 0.0425(3) Uani 1 1 d . . . . .
C17 C 0.82405(19) 0.51126(16) 0.92102(8) 0.0534(4) Uani 1 1 d . . . . .
H17 H 0.785110 0.477756 0.957539 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9380(2) 0.48075(19) 0.89819(10) 0.0623(5) Uani 1 1 d . . . . .
H18 H 0.974325 0.426981 0.919537 0.075 Uiso 1 1 calc R U . . .
C19 C 0.99838(19) 0.52920(18) 0.84407(10) 0.0586(4) Uani 1 1 d . . . . .
C20 C 0.95555(19) 0.61961(17) 0.81953(9) 0.0580(4) Uani 1 1 d . . . . .
H20 H 1.004837 0.661114 0.787475 0.070 Uiso 1 1 calc R U . . .
C21 C 0.84146(19) 0.65028(15) 0.84123(9) 0.0522(4) Uani 1 1 d . . . . .
H21 H 0.813692 0.710821 0.823133 0.063 Uiso 1 1 calc R U . . .
C22 C 1.1001(2) 0.4796(2) 0.81069(12) 0.0779(6) Uani 1 1 d . . . . .
H22A H 1.153096 0.538578 0.783854 0.093 Uiso 1 1 calc R U . . .
H22B H 1.175717 0.471801 0.846011 0.093 Uiso 1 1 calc R U . . .
C23 C 1.0279(2) 0.3621(2) 0.76649(11) 0.0738(6) Uani 1 1 d . . . . .
H23 H 1.096455 0.326379 0.756631 0.089 Uiso 1 1 calc R U . . .
C24 C 0.8844(2) 0.2968(2) 0.73785(11) 0.0714(5) Uani 1 1 d . . . . .
H24 H 0.872886 0.224373 0.712692 0.086 Uiso 1 1 calc R U . . .
C25 C 0.7426(2) 0.31729(17) 0.73847(9) 0.0555(4) Uani 1 1 d . . . . .
H25 H 0.745337 0.390671 0.759301 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6095(2) 0.23421(16) 0.71016(9) 0.0555(4) Uani 1 1 d . . . . .
H26 H 0.614586 0.163554 0.689412 0.067 Uiso 1 1 calc R U . . .
C27 C 0.45160(18) 0.23603(13) 0.70625(8) 0.0467(4) Uani 1 1 d D U . . .
H27 H 0.403496 0.218614 0.658333 0.056 Uiso 0.442(13) 1 calc R U P B 1
H27A H 0.408221 0.222971 0.657872 0.056 Uiso 0.558(13) 1 calc R U P B 2
C28 C 0.3639(8) 0.1324(19) 0.7414(12) 0.0547(18) Uani 0.442(13) 1 d D U P B 1
C29 C 0.4372(10) 0.0851(9) 0.7902(6) 0.0681(18) Uani 0.442(13) 1 d D U P B 1
H29 H 0.542015 0.117954 0.803097 0.082 Uiso 0.442(13) 1 calc R U P B 1
C30 C 0.3545(14) -0.0113(7) 0.8199(4) 0.0805(19) Uani 0.442(13) 1 d D U P B 1
H30 H 0.404028 -0.045677 0.850790 0.097 Uiso 0.442(13) 1 calc R U P B 1
C31 C 0.2001(14) -0.0553(7) 0.8034(5) 0.084(2) Uani 0.442(13) 1 d D U P B 1
H31 H 0.145612 -0.119673 0.823609 0.100 Uiso 0.442(13) 1 calc R U P B 1
C32 C 0.1233(10) -0.0070(9) 0.7579(5) 0.087(2) Uani 0.442(13) 1 d D U P B 1
H32 H 0.018123 -0.037384 0.747405 0.104 Uiso 0.442(13) 1 calc R U P B 1
C33 C 0.2074(8) 0.0891(12) 0.7278(7) 0.073(2) Uani 0.442(13) 1 d D U P B 1
H33 H 0.157023 0.124623 0.697901 0.088 Uiso 0.442(13) 1 calc R U P B 1
C34 C 0.33698(17) 0.39259(14) 0.61707(8) 0.0444(3) Uani 1 1 d . . . . .
C35 C 0.1869(2) 0.3750(2) 0.59331(10) 0.0686(5) Uani 1 1 d . . . . .
H35 H 0.125184 0.380821 0.624025 0.082 Uiso 1 1 calc R U . . .
C36 C 0.1266(2) 0.3489(2) 0.52506(11) 0.0828(7) Uani 1 1 d . . . . .
H36 H 0.024923 0.337211 0.510754 0.099 Uiso 1 1 calc R U . . .
C37 C 0.2129(3) 0.3400(2) 0.47785(10) 0.0704(5) Uani 1 1 d D U . . .
C40 C 0.1467(6) 0.3240(4) 0.40248(15) 0.0989(14) Uani 0.827(6) 1 d D U P C 1
H40A H 0.222075 0.316473 0.376833 0.119 Uiso 0.827(6) 1 calc R U P C 1
H40B H 0.060328 0.249165 0.391450 0.119 Uiso 0.827(6) 1 calc R U P C 1
C41 C 0.0985(5) 0.4215(4) 0.38050(17) 0.1303(17) Uani 0.827(6) 1 d D U P C 1
H41A H 0.055898 0.403000 0.333021 0.195 Uiso 0.827(6) 1 calc R U P C 1
H41B H 0.184276 0.495489 0.388582 0.195 Uiso 0.827(6) 1 calc R U P C 1
H41C H 0.023807 0.430092 0.405456 0.195 Uiso 0.827(6) 1 calc R U P C 1
C38 C 0.3610(3) 0.3555(2) 0.50125(10) 0.0735(6) Uani 1 1 d . . . . .
H38 H 0.421799 0.348667 0.470316 0.088 Uiso 1 1 calc R U . . .
C39 C 0.4230(2) 0.38107(19) 0.56969(9) 0.0625(5) Uani 1 1 d . . . . .
H39 H 0.523965 0.390582 0.583818 0.075 Uiso 1 1 calc R U . . .
C42 C 0.37879(19) 0.62877(15) 0.67489(8) 0.0487(4) Uani 1 1 d . . . . .
C43 C 0.3511(2) 0.69542(15) 0.63809(9) 0.0533(4) Uani 1 1 d . . . . .
C44 C 0.3199(2) 0.76953(15) 0.58970(8) 0.0551(4) Uani 1 1 d D U . . .
C45 C 0.3224(10) 0.8893(7) 0.6089(5) 0.0781(16) Uani 0.568(5) 1 d D U P D 1
H45 H 0.334705 0.918426 0.654361 0.094 Uiso 0.568(5) 1 calc R U P D 1
C46 C 0.3069(8) 0.9584(6) 0.5615(4) 0.0794(16) Uani 0.568(5) 1 d D U P D 1
H46 H 0.306081 1.034596 0.575060 0.095 Uiso 0.568(5) 1 calc R U P D 1
C47 C 0.2924(6) 0.9236(5) 0.4948(3) 0.0753(13) Uani 0.568(5) 1 d D U P D 1
C48 C 0.2898(9) 0.8075(7) 0.4746(4) 0.0738(14) Uani 0.568(5) 1 d D U P D 1
H48 H 0.280392 0.780878 0.428966 0.089 Uiso 0.568(5) 1 calc R U P D 1
C49 C 0.3016(9) 0.7297(9) 0.5244(5) 0.0622(17) Uani 0.568(5) 1 d D U P D 1
H49 H 0.296535 0.651682 0.511069 0.075 Uiso 0.568(5) 1 calc R U P D 1
C50 C 0.2713(7) 1.0058(5) 0.4443(3) 0.1029(17) Uani 0.568(5) 1 d D U P D 1
H50A H 0.327473 1.088716 0.464451 0.123 Uiso 0.568(5) 1 calc R U P D 1
H50B H 0.313464 0.990052 0.405195 0.123 Uiso 0.568(5) 1 calc R U P D 1
C51 C 0.1148(8) 0.9918(7) 0.4220(4) 0.168(3) Uani 0.568(5) 1 d D U P D 1
H51A H 0.104389 1.024010 0.380081 0.252 Uiso 0.568(5) 1 calc R U P D 1
H51B H 0.082862 1.034178 0.455628 0.252 Uiso 0.568(5) 1 calc R U P D 1
H51C H 0.053102 0.907756 0.415397 0.252 Uiso 0.568(5) 1 calc R U P D 1
O1 O 0.77971(18) 0.89332(12) 0.91200(7) 0.0805(4) Uani 1 1 d . . . . .
O2 O 0.73716(17) 0.78971(11) 0.99918(6) 0.0726(4) Uani 1 1 d D U . . .
C11 C 0.8776(6) 0.8742(3) 1.0409(2) 0.0862(13) Uani 0.858(12) 1 d D U P E 1
H11A H 0.866094 0.950036 1.054490 0.103 Uiso 0.858(12) 1 calc R U P E 1
H11B H 0.960072 0.889840 1.015891 0.103 Uiso 0.858(12) 1 calc R U P E 1
C12 C 0.9085(7) 0.8159(4) 1.1010(3) 0.1132(17) Uani 0.858(12) 1 d D U P E 1
H12A H 0.917452 0.740320 1.086668 0.170 Uiso 0.858(12) 1 calc R U P E 1
H12B H 0.826759 0.802285 1.125579 0.170 Uiso 0.858(12) 1 calc R U P E 1
H12C H 1.001207 0.867496 1.129803 0.170 Uiso 0.858(12) 1 calc R U P E 1
C11A C 0.845(2) 0.867(3) 1.0577(13) 0.087(4) Uani 0.142(12) 1 d D U P E 2
H11C H 0.796282 0.868259 1.096523 0.105 Uiso 0.142(12) 1 calc R U P E 2
H11D H 0.888829 0.948691 1.047805 0.105 Uiso 0.142(12) 1 calc R U P E 2
C12A C 0.963(3) 0.812(2) 1.0708(18) 0.116(6) Uani 0.142(12) 1 d D U P E 2
H12D H 1.036568 0.856137 1.110141 0.173 Uiso 0.142(12) 1 calc R U P E 2
H12E H 1.012103 0.813632 1.032370 0.173 Uiso 0.142(12) 1 calc R U P E 2
H12F H 0.916623 0.729605 1.078170 0.173 Uiso 0.142(12) 1 calc R U P E 2
C14A C 0.3215(17) 0.7857(11) 1.0023(7) 0.080(3) Uani 0.221(6) 1 d D U P A 2
H14C H 0.229105 0.720601 0.980569 0.096 Uiso 0.221(6) 1 calc R U P A 2
H14D H 0.350455 0.770239 1.047922 0.096 Uiso 0.221(6) 1 calc R U P A 2
C15A C 0.2990(16) 0.8998(10) 1.0039(8) 0.098(4) Uani 0.221(6) 1 d D U P A 2
H15D H 0.277056 0.916458 0.958502 0.147 Uiso 0.221(6) 1 calc R U P A 2
H15E H 0.389152 0.962663 1.028168 0.147 Uiso 0.221(6) 1 calc R U P A 2
H15F H 0.215801 0.896215 1.026250 0.147 Uiso 0.221(6) 1 calc R U P A 2
O3A O 0.3699(18) 0.5933(8) 0.9522(10) 0.050(3) Uani 0.221(6) 1 d D U P A 2
O4A O 0.4445(12) 0.7946(7) 0.9632(5) 0.074(2) Uani 0.221(6) 1 d D U P A 2
C28A C 0.3439(7) 0.1353(15) 0.7369(9) 0.0520(14) Uani 0.558(13) 1 d D U P B 2
C29A C 0.3929(8) 0.0701(7) 0.7827(4) 0.0660(15) Uani 0.558(13) 1 d D U P B 2
H29A H 0.496245 0.088160 0.796600 0.079 Uiso 0.558(13) 1 calc R U P B 2
C30A C 0.2910(11) -0.0223(6) 0.8085(4) 0.0773(16) Uani 0.558(13) 1 d D U P B 2
H30A H 0.325582 -0.064269 0.840124 0.093 Uiso 0.558(13) 1 calc R U P B 2
C31A C 0.1394(11) -0.0502(5) 0.7866(5) 0.0838(18) Uani 0.558(13) 1 d D U P B 2
H31A H 0.070580 -0.111662 0.803674 0.101 Uiso 0.558(13) 1 calc R U P B 2
C32A C 0.0864(8) 0.0112(6) 0.7395(5) 0.0850(17) Uani 0.558(13) 1 d D U P B 2
H32A H -0.017103 -0.008275 0.725219 0.102 Uiso 0.558(13) 1 calc R U P B 2
C33A C 0.1891(6) 0.1021(9) 0.7139(6) 0.0675(14) Uani 0.558(13) 1 d D U P B 2
H33A H 0.154033 0.141425 0.680846 0.081 Uiso 0.558(13) 1 calc R U P B 2
C40A C 0.137(3) 0.281(2) 0.4048(5) 0.100(4) Uani 0.173(6) 1 d D U P C 2
H40C H 0.105608 0.194489 0.403297 0.120 Uiso 0.173(6) 1 calc R U P C 2
H40D H 0.046507 0.300514 0.392842 0.120 Uiso 0.173(6) 1 calc R U P C 2
C41A C 0.231(2) 0.318(2) 0.3541(5) 0.138(7) Uani 0.173(6) 1 d D U P C 2
H41D H 0.174955 0.277013 0.310249 0.208 Uiso 0.173(6) 1 calc R U P C 2
H41E H 0.319799 0.296692 0.364465 0.208 Uiso 0.173(6) 1 calc R U P C 2
H41F H 0.260995 0.403195 0.354165 0.208 Uiso 0.173(6) 1 calc R U P C 2
C45A C 0.3047(9) 0.7373(10) 0.5176(6) 0.059(2) Uani 0.432(5) 1 d D U P D 2
H45A H 0.324830 0.669989 0.501683 0.071 Uiso 0.432(5) 1 calc R U P D 2
C46A C 0.2625(9) 0.8026(9) 0.4741(5) 0.078(2) Uani 0.432(5) 1 d D U P D 2
H46A H 0.254275 0.778957 0.428187 0.094 Uiso 0.432(5) 1 calc R U P D 2
C47A C 0.2305(6) 0.9017(7) 0.4921(4) 0.0796(17) Uani 0.432(5) 1 d D U P D 2
C48A C 0.2429(8) 0.9358(8) 0.5614(5) 0.0753(17) Uani 0.432(5) 1 d D U P D 2
H48A H 0.222069 1.003409 0.575980 0.090 Uiso 0.432(5) 1 calc R U P D 2
C49A C 0.2879(9) 0.8665(9) 0.6101(6) 0.0678(19) Uani 0.432(5) 1 d D U P D 2
H49A H 0.294893 0.889097 0.655979 0.081 Uiso 0.432(5) 1 calc R U P D 2
C50A C 0.1833(8) 0.9695(7) 0.4384(4) 0.101(2) Uani 0.432(5) 1 d D U P D 2
H50C H 0.105577 0.912189 0.403449 0.121 Uiso 0.432(5) 1 calc R U P D 2
H50D H 0.138816 1.022786 0.458454 0.121 Uiso 0.432(5) 1 calc R U P D 2
C51A C 0.3046(10) 1.0396(7) 0.4075(5) 0.128(3) Uani 0.432(5) 1 d D U P D 2
H51D H 0.268723 1.087390 0.377917 0.191 Uiso 0.432(5) 1 calc R U P D 2
H51E H 0.339835 0.986726 0.381994 0.191 Uiso 0.432(5) 1 calc R U P D 2
H51F H 0.386187 1.091669 0.442098 0.191 Uiso 0.432(5) 1 calc R U P D 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
C1 C2 1.565(2) . ?
C1 C9 1.548(2) . ?
C1 C10 1.522(2) . ?
C1 C13 1.527(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.515(2) . ?
C2 C16 1.522(2) . ?
C3 C4 1.386(2) . ?
C3 C8 1.385(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(2) . ?
C5 C6 1.409(2) . ?
C5 C27 1.526(2) . ?
C6 C7 1.417(2) . ?
C6 C34 1.496(2) . ?
C7 C8 1.390(2) . ?
C7 C42 1.435(2) . ?
C8 C9 1.506(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.196(2) . ?
C10 O2 1.323(2) . ?
C13 O3 1.192(3) . ?
C13 O4 1.354(3) . ?
C13 O3A 1.192(7) . ?
C13 O4A 1.325(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.465(5) . ?
C14 O4 1.465(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.386(2) . ?
C16 C21 1.397(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(3) . ?
C19 C20 1.376(3) . ?
C19 C22 1.507(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.482(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.338(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.458(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.329(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.507(2) . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 C28 1.529(5) . ?
C27 C28A 1.531(4) . ?
C28 C29 1.387(6) . ?
C28 C33 1.383(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(2) . ?
C34 C39 1.377(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(3) . ?
C37 C40 1.528(4) . ?
C37 C38 1.368(3) . ?
C37 C40A 1.537(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.462(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9300 . ?
C42 C43 1.194(2) . ?
C43 C44 1.430(2) . ?
C44 C45 1.441(10) . ?
C44 C49 1.329(10) . ?
C44 C45A 1.448(11) . ?
C44 C49A 1.341(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.332(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.348(9) . ?
C47 C48 1.403(9) . ?
C47 C50 1.505(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.436(11) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.445(7) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O2 C11 1.462(3) . ?
O2 C11A 1.459(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.484(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.489(10) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.445(9) . ?
C14A O4A 1.489(8) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C28A C29A 1.379(5) . ?
C28A C33A 1.390(5) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.393(6) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.366(7) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.381(7) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.384(5) . ?
C33A H33A 0.9300 . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.456(12) . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C45A H45A 0.9300 . ?
C45A C46A 1.324(14) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.352(11) . ?
C47A C48A 1.399(11) . ?
C47A C50A 1.505(6) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.438(13) . ?
C49A H49A 0.9300 . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.437(7) . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 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
C9 C1 C2 106.23(12) . . ?
C10 C1 C2 110.45(13) . . ?
C10 C1 C9 114.32(13) . . ?
C10 C1 C13 107.67(13) . . ?
C13 C1 C2 108.94(12) . . ?
C13 C1 C9 109.12(14) . . ?
C1 C2 H2 110.7 . . ?
C3 C2 C1 102.28(12) . . ?
C3 C2 H2 110.7 . . ?
C3 C2 C16 103.08(11) . . ?
C16 C2 C1 118.68(12) . . ?
C16 C2 H2 110.7 . . ?
C4 C3 C2 126.66(13) . . ?
C8 C3 C2 111.11(12) . . ?
C8 C3 C4 120.52(14) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.49(13) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.80(13) . . ?
C4 C5 C27 118.44(13) . . ?
C6 C5 C27 121.66(13) . . ?
C5 C6 C7 119.06(13) . . ?
C5 C6 C34 123.37(13) . . ?
C7 C6 C34 117.57(13) . . ?
C6 C7 C42 120.12(14) . . ?
C8 C7 C6 119.84(13) . . ?
C8 C7 C42 119.91(14) . . ?
C3 C8 C7 120.14(13) . . ?
C3 C8 C9 111.48(13) . . ?
C7 C8 C9 128.19(13) . . ?
C1 C9 H9A 111.0 . . ?
C1 C9 H9B 111.0 . . ?
C8 C9 C1 103.79(12) . . ?
C8 C9 H9A 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
O1 C10 C1 126.62(17) . . ?
O1 C10 O2 124.66(17) . . ?
O2 C10 C1 108.68(14) . . ?
O3 C13 C1 126.9(3) . . ?
O3 C13 O4 123.0(3) . . ?
O4 C13 C1 110.08(17) . . ?
O3A C13 C1 121.9(9) . . ?
O3A C13 O4A 125.5(9) . . ?
O4A C13 C1 110.9(4) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C15 C14 O4 109.1(3) . . ?
O4 C14 H14A 109.9 . . ?
O4 C14 H14B 109.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 O4 C14 117.6(2) . . ?
C17 C16 C2 118.42(13) . . ?
C17 C16 C21 117.44(15) . . ?
C21 C16 C2 121.81(14) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.97(16) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.88(18) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C22 121.03(19) . . ?
C20 C19 C18 117.62(17) . . ?
C20 C19 C22 121.25(18) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.71(16) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.39(17) . . ?
C20 C21 H21 119.8 . . ?
C19 C22 H22A 108.0 . . ?
C19 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 C19 117.33(17) . . ?
C23 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C22 C23 H23 113.4 . . ?
C24 C23 C22 133.26(19) . . ?
C24 C23 H23 113.4 . . ?
C23 C24 H24 113.8 . . ?
C23 C24 C25 132.4(2) . . ?
C25 C24 H24 113.8 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 121.93(18) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 114.8 . . ?
C25 C26 C27 130.39(15) . . ?
C27 C26 H26 114.8 . . ?
C5 C27 H27 107.4 . . ?
C5 C27 H27A 105.7 . . ?
C5 C27 C28 113.2(12) . . ?
C5 C27 C28A 109.9(9) . . ?
C26 C27 C5 113.59(13) . . ?
C26 C27 H27 107.4 . . ?
C26 C27 H27A 105.7 . . ?
C26 C27 C28 107.5(5) . . ?
C26 C27 C28A 115.3(4) . . ?
C28 C27 H27 107.4 . . ?
C28A C27 H27A 105.7 . . ?
C29 C28 C27 121.6(5) . . ?
C33 C28 C27 119.6(5) . . ?
C33 C28 C29 118.6(5) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.7(5) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.2(5) . . ?
C33 C32 H32 120.9 . . ?
C28 C33 C32 121.3(6) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C6 119.88(15) . . ?
C39 C34 C6 122.87(14) . . ?
C39 C34 C35 117.08(16) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.40(18) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.51(19) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C40 120.0(3) . . ?
C36 C37 C40A 120.3(10) . . ?
C38 C37 C36 117.25(18) . . ?
C38 C37 C40 122.6(3) . . ?
C38 C37 C40A 120.4(11) . . ?
C37 C40 H40A 108.5 . . ?
C37 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 C37 115.1(3) . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.89(19) . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C38 120.84(17) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C43 C42 C7 178.30(18) . . ?
C42 C43 C44 175.45(18) . . ?
C43 C44 C45 122.7(5) . . ?
C43 C44 C45A 122.5(5) . . ?
C49 C44 C43 118.0(5) . . ?
C49 C44 C45 119.0(3) . . ?
C49A C44 C43 119.7(5) . . ?
C49A C44 C45A 117.4(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(7) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 118.3 . . ?
C45 C46 C47 123.4(6) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 C48 118.0(3) . . ?
C46 C47 C50 120.1(6) . . ?
C48 C47 C50 121.8(6) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(7) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 119.8(8) . . ?
C44 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C47 C50 H50A 108.9 . . ?
C47 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C47 113.4(5) . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C10 O2 C11 116.7(2) . . ?
C10 O2 C11A 131.4(16) . . ?
O2 C11 H11A 110.5 . . ?
O2 C11 H11B 110.5 . . ?
O2 C11 C12 106.2(3) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C11A H11C 110.8 . . ?
O2 C11A H11D 110.8 . . ?
O2 C11A C12A 104.7(9) . . ?
H11C C11A H11D 108.9 . . ?
C12A C11A H11C 110.8 . . ?
C12A C11A H11D 110.8 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
H14C C14A H14D 108.6 . . ?
C15A C14A H14C 110.4 . . ?
C15A C14A H14D 110.4 . . ?
C15A C14A O4A 106.7(7) . . ?
O4A C14A H14C 110.4 . . ?
O4A C14A H14D 110.4 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 O4A C14A 112.9(7) . . ?
C29A C28A C27 123.3(4) . . ?
C29A C28A C33A 118.2(4) . . ?
C33A C28A C27 118.3(4) . . ?
C28A C29A H29A 119.3 . . ?
C28A C29A C30A 121.5(5) . . ?
C30A C29A H29A 119.3 . . ?
C29A C30A H30A 120.5 . . ?
C31A C30A C29A 118.9(5) . . ?
C31A C30A H30A 120.5 . . ?
C30A C31A H31A 119.4 . . ?
C30A C31A C32A 121.1(4) . . ?
C32A C31A H31A 119.4 . . ?
C31A C32A H32A 120.4 . . ?
C31A C32A C33A 119.3(5) . . ?
C33A C32A H32A 120.4 . . ?
C28A C33A H33A 119.6 . . ?
C32A C33A C28A 120.9(5) . . ?
C32A C33A H33A 119.6 . . ?
C37 C40A H40C 108.5 . . ?
C37 C40A H40D 108.5 . . ?
H40C C40A H40D 107.5 . . ?
C41A C40A C37 115.2(10) . . ?
C41A C40A H40C 108.5 . . ?
C41A C40A H40D 108.5 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C44 C45A H45A 119.7 . . ?
C46A C45A C44 120.6(9) . . ?
C46A C45A H45A 119.7 . . ?
C45A C46A H46A 117.9 . . ?
C45A C46A C47A 124.1(9) . . ?
C47A C46A H46A 117.9 . . ?
C46A C47A C48A 117.2(4) . . ?
C46A C47A C50A 119.8(8) . . ?
C48A C47A C50A 123.0(7) . . ?
C47A C48A H48A 119.9 . . ?
C47A C48A C49A 120.2(8) . . ?
C49A C48A H48A 119.9 . . ?
C44 C49A C48A 120.5(9) . . ?
C44 C49A H49A 119.8 . . ?
C48A C49A H49A 119.8 . . ?
C47A C50A H50C 108.7 . . ?
C47A C50A H50D 108.7 . . ?
H50C C50A H50D 107.6 . . ?
C51A C50A C47A 114.2(5) . . ?
C51A C50A H50C 108.7 . . ?
C51A C50A H50D 108.7 . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -175.91(13) . . . . ?
C1 C2 C3 C8 19.06(15) . . . . ?
C1 C2 C16 C17 147.75(14) . . . . ?
C1 C2 C16 C21 -50.0(2) . . . . ?
C1 C10 O2 C11 171.7(3) . . . . ?
C1 C10 O2 C11A -173.3(12) . . . . ?
C1 C13 O4 C14 -179.2(2) . . . . ?
C1 C13 O4A C14A -179.3(8) . . . . ?
C2 C1 C9 C8 18.39(16) . . . . ?
C2 C1 C10 O1 114.3(2) . . . . ?
C2 C1 C10 O2 -63.35(17) . . . . ?
C2 C1 C13 O3 -0.9(5) . . . . ?
C2 C1 C13 O4 -178.02(19) . . . . ?
C2 C1 C13 O3A -10.6(12) . . . . ?
C2 C1 C13 O4A 155.5(6) . . . . ?
C2 C3 C4 C5 -161.55(13) . . . . ?
C2 C3 C8 C7 167.40(13) . . . . ?
C2 C3 C8 C9 -8.03(17) . . . . ?
C2 C16 C17 C18 155.32(16) . . . . ?
C2 C16 C21 C20 -155.31(16) . . . . ?
C3 C2 C16 C17 -100.17(15) . . . . ?
C3 C2 C16 C21 62.07(17) . . . . ?
C3 C4 C5 C6 -4.3(2) . . . . ?
C3 C4 C5 C27 172.03(13) . . . . ?
C3 C8 C9 C1 -6.92(17) . . . . ?
C4 C3 C8 C7 1.3(2) . . . . ?
C4 C3 C8 C9 -174.10(13) . . . . ?
C4 C5 C6 C7 2.9(2) . . . . ?
C4 C5 C6 C34 -176.19(13) . . . . ?
C4 C5 C27 C26 -66.46(18) . . . . ?
C4 C5 C27 C28 56.6(5) . . . . ?
C4 C5 C27 C28A 64.4(4) . . . . ?
C5 C6 C7 C8 0.5(2) . . . . ?
C5 C6 C7 C42 176.35(14) . . . . ?
C5 C6 C34 C35 111.80(19) . . . . ?
C5 C6 C34 C39 -73.1(2) . . . . ?
C5 C27 C28 C29 -102(2) . . . . ?
C5 C27 C28 C33 74(2) . . . . ?
C5 C27 C28A C29A -110.6(17) . . . . ?
C5 C27 C28A C33A 74.2(17) . . . . ?
C6 C5 C27 C26 109.81(16) . . . . ?
C6 C5 C27 C28 -127.2(5) . . . . ?
C6 C5 C27 C28A -119.3(4) . . . . ?
C6 C7 C8 C3 -2.7(2) . . . . ?
C6 C7 C8 C9 171.92(14) . . . . ?
C6 C34 C35 C36 174.4(2) . . . . ?
C6 C34 C39 C38 -173.92(18) . . . . ?
C7 C6 C34 C35 -67.3(2) . . . . ?
C7 C6 C34 C39 107.82(19) . . . . ?
C7 C8 C9 C1 178.11(14) . . . . ?
C8 C3 C4 C5 2.2(2) . . . . ?
C9 C1 C2 C3 -22.48(15) . . . . ?
C9 C1 C2 C16 90.04(16) . . . . ?
C9 C1 C10 O1 -5.5(3) . . . . ?
C9 C1 C10 O2 176.91(14) . . . . ?
C9 C1 C13 O3 114.6(5) . . . . ?
C9 C1 C13 O4 -62.4(2) . . . . ?
C9 C1 C13 O3A 105.0(12) . . . . ?
C9 C1 C13 O4A -89.0(6) . . . . ?
C10 C1 C2 C3 -146.98(12) . . . . ?
C10 C1 C2 C16 -34.46(18) . . . . ?
C10 C1 C9 C8 140.46(14) . . . . ?
C10 C1 C13 O3 -120.7(5) . . . . ?
C10 C1 C13 O4 62.2(2) . . . . ?
C10 C1 C13 O3A -130.4(12) . . . . ?
C10 C1 C13 O4A 35.6(6) . . . . ?
C10 O2 C11 C12 -163.7(5) . . . . ?
C10 O2 C11A C12A -109(3) . . . . ?
C13 C1 C2 C3 94.95(14) . . . . ?
C13 C1 C2 C16 -152.53(14) . . . . ?
C13 C1 C9 C8 -98.92(14) . . . . ?
C13 C1 C10 O1 -126.9(2) . . . . ?
C13 C1 C10 O2 55.49(19) . . . . ?
C15 C14 O4 C13 88.7(4) . . . . ?
O3 C13 O4 C14 3.6(6) . . . . ?
C16 C2 C3 C4 60.39(17) . . . . ?
C16 C2 C3 C8 -104.63(13) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C16 C21 C20 7.1(2) . . . . ?
C17 C18 C19 C20 8.1(3) . . . . ?
C17 C18 C19 C22 -168.35(18) . . . . ?
C18 C19 C20 C21 -8.8(3) . . . . ?
C18 C19 C22 C23 74.3(3) . . . . ?
C19 C20 C21 C16 1.2(3) . . . . ?
C19 C22 C23 C24 15.3(4) . . . . ?
C20 C19 C22 C23 -102.0(2) . . . . ?
C21 C16 C17 C18 -7.7(2) . . . . ?
C22 C19 C20 C21 167.70(18) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C26 -174.6(2) . . . . ?
C24 C25 C26 C27 178.76(18) . . . . ?
C25 C26 C27 C5 6.3(3) . . . . ?
C25 C26 C27 C28 -119.8(12) . . . . ?
C25 C26 C27 C28A -121.8(10) . . . . ?
C26 C27 C28 C29 24(3) . . . . ?
C26 C27 C28 C33 -160.0(18) . . . . ?
C26 C27 C28A C29A 19(2) . . . . ?
C26 C27 C28A C33A -155.9(12) . . . . ?
C27 C5 C6 C7 -173.30(13) . . . . ?
C27 C5 C6 C34 7.6(2) . . . . ?
C27 C28 C29 C30 -178.2(17) . . . . ?
C27 C28 C33 C32 178.8(18) . . . . ?
C27 C28A C29A C30A -178.9(14) . . . . ?
C27 C28A C33A C32A 179.7(13) . . . . ?
C28 C29 C30 C31 -3.4(19) . . . . ?
C29 C28 C33 C32 -5(3) . . . . ?
C29 C30 C31 C32 0.2(15) . . . . ?
C30 C31 C32 C33 0.5(16) . . . . ?
C31 C32 C33 C28 2(2) . . . . ?
C33 C28 C29 C30 6(3) . . . . ?
C34 C6 C7 C8 179.70(13) . . . . ?
C34 C6 C7 C42 -4.5(2) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C35 C34 C39 C38 1.4(3) . . . . ?
C35 C36 C37 C40 -173.6(3) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C35 C36 C37 C40A 164.9(13) . . . . ?
C36 C37 C40 C41 60.3(5) . . . . ?
C36 C37 C38 C39 -1.0(4) . . . . ?
C36 C37 C40A C41A 156.5(18) . . . . ?
C37 C38 C39 C34 -0.4(3) . . . . ?
C40 C37 C38 C39 173.8(3) . . . . ?
C38 C37 C40 C41 -114.4(4) . . . . ?
C38 C37 C40A C41A -40(3) . . . . ?
C39 C34 C35 C36 -1.0(3) . . . . ?
C42 C7 C8 C3 -178.48(14) . . . . ?
C42 C7 C8 C9 -3.9(2) . . . . ?
C43 C44 C45 C46 173.5(5) . . . . ?
C43 C44 C49 C48 -171.9(4) . . . . ?
C43 C44 C45A C46A 173.9(2) . . . . ?
C43 C44 C49A C48A -174.4(2) . . . . ?
C44 C45 C46 C47 -1.7(11) . . . . ?
C44 C45A C46A C47A -0.1(2) . . . . ?
C45 C44 C49 C48 2.1(7) . . . . ?
C45 C46 C47 C48 1.6(10) . . . . ?
C45 C46 C47 C50 178.4(7) . . . . ?
C46 C47 C48 C49 0.3(9) . . . . ?
C46 C47 C50 C51 -87.6(8) . . . . ?
C47 C48 C49 C44 -2.2(8) . . . . ?
C48 C47 C50 C51 89.0(9) . . . . ?
C49 C44 C45 C46 -0.2(9) . . . . ?
C50 C47 C48 C49 -176.4(5) . . . . ?
O1 C10 O2 C11 -6.0(4) . . . . ?
O1 C10 O2 C11A 9.0(12) . . . . ?
C15A C14A O4A C13 -157.3(13) . . . . ?
O3A C13 O4A C14A -13.9(16) . . . . ?
C28A C29A C30A C31A 1.5(15) . . . . ?
C29A C28A C33A C32A 4(2) . . . . ?
C29A C30A C31A C32A 0.1(11) . . . . ?
C30A C31A C32A C33A 0.4(11) . . . . ?
C31A C32A C33A C28A -2.6(16) . . . . ?
C33A C28A C29A C30A -4(2) . . . . ?
C40A C37 C38 C39 -164.6(11) . . . . ?
C45A C44 C49A C48A -1.0(4) . . . . ?
C45A C46A C47A C48A -0.2(3) . . . . ?
C45A C46A C47A C50A -179.94(18) . . . . ?
C46A C47A C48A C49A -0.1(3) . . . . ?
C46A C47A C50A C51A -73.9(8) . . . . ?
C47A C48A C49A C44 0.7(4) . . . . ?
C48A C47A C50A C51A 106.4(8) . . . . ?
C49A C44 C45A C46A 0.8(3) . . . . ?
C50A C47A C48A C49A 179.7(3) . . . . ?

_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_20241115b
_database_code_depnum_ccdc_archive 'CCDC 2467460'
loop_
_audit_author_name
_audit_author_address
'Zhongwei Xu'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_audit_creation_date             2024-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 O4, C H2 Cl2'
_chemical_formula_sum            'C46 H38 Cl2 O4'
_chemical_formula_weight         725.66
_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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.339(2)
_cell_length_b                   13.009(2)
_cell_length_c                   14.809(3)
_cell_angle_alpha                109.920(5)
_cell_angle_beta                 98.261(6)
_cell_angle_gamma                106.012(5)
_cell_volume                     2072.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.392
_cell_measurement_theta_min      2.624
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0874 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.8630.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            98259
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.291
_diffrn_reflns_theta_min         2.624
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6710
_reflns_number_total             12909
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         12909
_refine_ls_number_restraints     983
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.039
_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)+(0.1178P)²+0.4250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2456
_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
2. Restrained distances
 C46-Cl1 = C46-Cl2 = C46A-Cl1A = C46A-Cl2A = C46B-Cl1B = C46B-Cl2B = C46C-Cl1C
 = C46C-Cl2C
 1.79 with sigma of 0.01
 Cl1-Cl2 = Cl1A-Cl2A = Cl1B-Cl2B = Cl1C-Cl2C
 2.924 with sigma of 0.02
3. Restrained planarity
 O4A, C12, C1, O3A
 with sigma of 0.1
 C20, C18, C17, C21, C19, C16, C15
 with sigma of 0.1
 C32, C30, C29, C33, C31, C34, C28
 with sigma of 0.1
 C20A, C18A, C17A, C21A, C19A, C16, C15
 with sigma of 0.1
 C33A, C29, C30A, C32A, C34A, C31A, C28
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C9 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C44 \\sim C45 \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A
\\sim C42A \\sim C43A \\sim C44A \\sim C45A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C12 \\sim C13 \\sim O3 \\sim O4 \\sim C13A \\sim O3A \\sim O4A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C30A \\sim C31A
\\sim C32A \\sim C33A \\sim C34A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C46 \\sim Cl1 \\sim Cl2 \\sim C46A \\sim Cl1A \\sim Cl2A \\sim C46B \\sim Cl1B
\\sim Cl2B \\sim Cl1C \\sim C46C \\sim Cl2C: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C17A \\sim C18A
\\sim C19A \\sim C20A \\sim C21A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
5. Same fragment restrains
{C9, C36, C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{C9, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45}
{C12, C13A, O3A, O4A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C12, C13, O3, O4}
{C16, C17A, C18A, C19A, C20A, C21A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C16, C17, C18, C19, C20, C21}
{C29, C30A, C31A, C32A, C33A, C34A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C29, C30, C31, C32, C33, C34}
6. Others
 1*[Sof(C46)+Sof(H46A)+Sof(H46B)+Sof(Cl1)+Sof(Cl2)]+1*[Sof(C46A)+Sof(H46C)+
 Sof(H46D)+Sof(Cl1A)+Sof(Cl2A)]+1*[Sof(C46B)+Sof(H46E)+Sof(H46F)+Sof(Cl1B)+
 Sof(Cl2B)]+1*[Sof(Cl1C)+Sof(C46C)+Sof(H46G)+Sof(H46H)+Sof(Cl2C)]=1 with esd of
 0
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(Cl1A)=Sof(Cl2A)=FVAR(2)
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(O3A)=Sof(O4A)=1-FVAR(3)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(O3)=Sof(O4)=FVAR(3)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(4)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=
 Sof(C21)=Sof(H21)=FVAR(4)
 Sof(H9B)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=1-FVAR(5)
 Sof(H9A)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(C44)=
 Sof(H44)=Sof(C45)=Sof(H45)=FVAR(5)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=Sof(C34A)=Sof(H34A)=1-FVAR(6)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=
 Sof(C34)=Sof(H34)=FVAR(6)
 Sof(C46B)=Sof(H46E)=Sof(H46F)=Sof(Cl1B)=Sof(Cl2B)=FVAR(7)
 Sof(Cl1C)=Sof(C46C)=Sof(H46G)=Sof(H46H)=Sof(Cl2C)=FVAR(8)
7.a Ternary CH refined with riding coordinates:
 C9(H9A), C9(H9B), C28(H28)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C39(H39A,H39B), C39A(H39C,H39D), C46(H46A,H46B), C46A(H46C,H46D),
  C46B(H46E,H46F), C46C(H46G,H46H)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C36(H36), C36(H36A), C37(H37), C38(H38), C41(H41), C42(H42), C44(H44),
  C45(H45), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A),
 C21A(H21A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A),
 C37A(H37A), C38A(H38A), C41A(H41A), C42A(H42A), C44A(H44A), C45A(H45A)
7.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
C1 C 0.91229(15) 0.24344(16) 0.82120(14) 0.0449(4) Uani 1 1 d . . . . .
C2 C 0.79996(16) 0.23487(19) 0.85904(15) 0.0513(4) Uani 1 1 d . . . . .
H2A H 0.751643 0.154088 0.839476 0.062 Uiso 1 1 calc R U . . .
H2B H 0.819679 0.274444 0.930937 0.062 Uiso 1 1 calc R U . . .
C3 C 0.73860(14) 0.29430(15) 0.80954(13) 0.0425(4) Uani 1 1 d . . . . .
C4 C 0.63195(15) 0.31067(15) 0.81719(13) 0.0433(4) Uani 1 1 d . . . . .
C5 C 0.58146(14) 0.35556(15) 0.75463(13) 0.0429(4) Uani 1 1 d . . . . .
C6 C 0.63834(15) 0.38403(15) 0.68591(13) 0.0432(4) Uani 1 1 d . . . . .
C7 C 0.74669(15) 0.37258(15) 0.68377(14) 0.0436(4) Uani 1 1 d . . . . .
H7 H 0.787277 0.396246 0.641878 0.052 Uiso 1 1 calc R U . . .
C8 C 0.79439(14) 0.32614(15) 0.74370(13) 0.0412(4) Uani 1 1 d . . . . .
C9 C 0.89180(15) 0.27693(16) 0.72978(14) 0.0438(4) Uani 1 1 d D U . . .
H9A H 0.962443 0.335383 0.730838 0.053 Uiso 0.525(19) 1 calc R U P A 1
H9B H 0.962361 0.338774 0.735270 0.053 Uiso 0.475(19) 1 calc R U P A 2
C36 C 0.56128(18) 0.22591(17) 0.46820(15) 0.0546(5) Uani 1 1 d D U . . .
H36 H 0.611762 0.209149 0.509437 0.065 Uiso 0.525(19) 1 calc R U P A 1
H36A H 0.622811 0.218632 0.506859 0.065 Uiso 0.475(19) 1 calc R U P A 2
C37 C 0.5151(11) 0.1487(10) 0.3624(6) 0.068(3) Uani 0.525(19) 1 d D U P A 1
H37 H 0.461277 0.168838 0.327606 0.082 Uiso 0.525(19) 1 calc R U P A 1
C38 C 0.5356(12) 0.0547(10) 0.3061(6) 0.070(2) Uani 0.525(19) 1 d D U P A 1
H38 H 0.501439 0.028217 0.238394 0.084 Uiso 0.525(19) 1 calc R U P A 1
C39 C 0.6046(9) -0.0177(7) 0.3316(5) 0.0683(19) Uani 0.525(19) 1 d D U P A 1
H39A H 0.549299 -0.089516 0.327724 0.082 Uiso 0.525(19) 1 calc R U P A 1
H39B H 0.645935 -0.038794 0.281180 0.082 Uiso 0.525(19) 1 calc R U P A 1
C40 C 0.6920(8) 0.0402(8) 0.4326(5) 0.0560(18) Uani 0.525(19) 1 d D U P A 1
C41 C 0.7961(10) 0.1267(10) 0.4485(5) 0.0584(17) Uani 0.525(19) 1 d D U P A 1
H41 H 0.818324 0.139887 0.394892 0.070 Uiso 0.525(19) 1 calc R U P A 1
C42 C 0.8679(11) 0.1942(11) 0.5447(4) 0.0602(19) Uani 0.525(19) 1 d D U P A 1
H42 H 0.938217 0.251576 0.554363 0.072 Uiso 0.525(19) 1 calc R U P A 1
C43 C 0.8370(12) 0.1776(9) 0.6262(4) 0.0443(16) Uani 0.525(19) 1 d D U P A 1
C44 C 0.7375(12) 0.0837(9) 0.6082(5) 0.0483(17) Uani 0.525(19) 1 d D U P A 1
H44 H 0.717622 0.066510 0.660965 0.058 Uiso 0.525(19) 1 calc R U P A 1
C45 C 0.6675(10) 0.0151(10) 0.5119(6) 0.0549(17) Uani 0.525(19) 1 d D U P A 1
H45 H 0.602697 -0.049041 0.500961 0.066 Uiso 0.525(19) 1 calc R U P A 1
C10 C 0.93935(17) 0.13114(17) 0.79377(15) 0.0508(4) Uani 1 1 d . . . . .
C11 C 1.0671(3) 0.0431(2) 0.7200(3) 0.0963(10) Uani 1 1 d . . . . .
H11A H 1.011333 -0.011037 0.658126 0.144 Uiso 1 1 calc R U . . .
H11B H 1.068327 0.006700 0.766507 0.144 Uiso 1 1 calc R U . . .
H11C H 1.143322 0.066099 0.709036 0.144 Uiso 1 1 calc R U . . .
C12 C 1.01447(16) 0.34225(18) 0.90410(15) 0.0513(5) Uani 1 1 d D U . . .
C13 C 1.129(2) 0.3843(19) 1.0628(10) 0.087(4) Uani 0.44(4) 1 d D U P B 1
H13A H 1.203317 0.400617 1.047481 0.131 Uiso 0.44(4) 1 calc R U P B 1
H13B H 1.131145 0.351630 1.111981 0.131 Uiso 0.44(4) 1 calc R U P B 1
H13C H 1.112779 0.455226 1.088325 0.131 Uiso 0.44(4) 1 calc R U P B 1
O3 O 1.0521(19) 0.4432(9) 0.9175(17) 0.057(2) Uani 0.44(4) 1 d D U P B 1
O4 O 1.0383(18) 0.3016(12) 0.9733(10) 0.068(3) Uani 0.44(4) 1 d D U P B 1
C14 C 0.56860(16) 0.27115(17) 0.88031(14) 0.0474(4) Uani 1 1 d . . . . .
C15 C 0.50771(18) 0.23265(19) 0.92586(15) 0.0554(5) Uani 1 1 d . . . . .
C16 C 0.4243(2) 0.1836(2) 0.97160(17) 0.0653(6) Uani 1 1 d D U . . .
C17 C 0.4482(6) 0.1010(7) 1.0082(7) 0.092(2) Uani 0.455(10) 1 d D U P C 1
H17 H 0.516754 0.084984 1.004516 0.111 Uiso 0.455(10) 1 calc R U P C 1
C18 C 0.3692(8) 0.0450(9) 1.0490(7) 0.108(2) Uani 0.455(10) 1 d D U P C 1
H18 H 0.386461 -0.006074 1.075186 0.130 Uiso 0.455(10) 1 calc R U P C 1
C19 C 0.2670(8) 0.0645(11) 1.0509(9) 0.106(3) Uani 0.455(10) 1 d D U P C 1
H19 H 0.214978 0.027263 1.079149 0.127 Uiso 0.455(10) 1 calc R U P C 1
C20 C 0.2393(7) 0.1382(9) 1.0118(8) 0.093(2) Uani 0.455(10) 1 d D U P C 1
H20 H 0.169473 0.151876 1.014352 0.112 Uiso 0.455(10) 1 calc R U P C 1
C21 C 0.3152(6) 0.1917(9) 0.9687(8) 0.079(2) Uani 0.455(10) 1 d D U P C 1
H21 H 0.291993 0.235132 0.936277 0.095 Uiso 0.455(10) 1 calc R U P C 1
C22 C 0.46638(16) 0.36943(17) 0.76227(15) 0.0472(4) Uani 1 1 d . . . . .
C23 C 0.36432(17) 0.29451(19) 0.69080(17) 0.0575(5) Uani 1 1 d . . . . .
H23 H 0.366500 0.235018 0.634984 0.069 Uiso 1 1 calc R U . . .
C24 C 0.2577(2) 0.3071(3) 0.7014(2) 0.0749(7) Uani 1 1 d . . . . .
H24 H 0.189147 0.256095 0.652672 0.090 Uiso 1 1 calc R U . . .
C25 C 0.2537(2) 0.3934(3) 0.7825(3) 0.0904(9) Uani 1 1 d . . . . .
H25 H 0.182509 0.401723 0.789312 0.108 Uiso 1 1 calc R U . . .
C26 C 0.3539(3) 0.4680(3) 0.8541(2) 0.0949(9) Uani 1 1 d . . . . .
H26 H 0.350731 0.527270 0.909538 0.114 Uiso 1 1 calc R U . . .
C27 C 0.4602(2) 0.4563(2) 0.84494(19) 0.0720(7) Uani 1 1 d . . . . .
H27 H 0.527995 0.507048 0.894663 0.086 Uiso 1 1 calc R U . . .
C28 C 0.58000(16) 0.41810(16) 0.60831(15) 0.0476(4) Uani 1 1 d . . . . .
H28 H 0.512637 0.434996 0.628921 0.057 Uiso 1 1 calc R U . . .
C29 C 0.65916(18) 0.52978(17) 0.60583(16) 0.0548(5) Uani 1 1 d D U . . .
C30 C 0.6728(11) 0.6295(6) 0.6888(6) 0.068(2) Uani 0.461(19) 1 d D U P D 1
H30 H 0.636129 0.622328 0.738107 0.082 Uiso 0.461(19) 1 calc R U P D 1
C31 C 0.7409(11) 0.7394(5) 0.6982(9) 0.078(2) Uani 0.461(19) 1 d D U P D 1
H31 H 0.750852 0.805272 0.754188 0.093 Uiso 0.461(19) 1 calc R U P D 1
C32 C 0.7931(9) 0.7503(8) 0.6248(12) 0.086(2) Uani 0.461(19) 1 d D U P D 1
H32 H 0.837527 0.823818 0.630486 0.103 Uiso 0.461(19) 1 calc R U P D 1
C33 C 0.7806(9) 0.6556(11) 0.5449(11) 0.090(2) Uani 0.461(19) 1 d D U P D 1
H33 H 0.815591 0.664255 0.495073 0.108 Uiso 0.461(19) 1 calc R U P D 1
C34 C 0.7156(13) 0.5438(8) 0.5351(8) 0.077(2) Uani 0.461(19) 1 d D U P D 1
H34 H 0.710736 0.478725 0.480528 0.092 Uiso 0.461(19) 1 calc R U P D 1
C35 C 0.53216(18) 0.31909(18) 0.50592(16) 0.0546(5) Uani 1 1 d . . . . .
H35 H 0.473297 0.324807 0.463084 0.066 Uiso 1 1 calc R U . . .
O1 O 0.88369(16) 0.04326(14) 0.79844(14) 0.0746(5) Uani 1 1 d . . . . .
O2 O 1.03467(13) 0.14481(12) 0.75975(13) 0.0645(4) Uani 1 1 d . . . . .
C13A C 1.1617(14) 0.4033(16) 1.0511(9) 0.088(3) Uani 0.56(4) 1 d D U P B 2
H13D H 1.219595 0.440087 1.024113 0.132 Uiso 0.56(4) 1 calc R U P B 2
H13E H 1.196122 0.371096 1.092061 0.132 Uiso 0.56(4) 1 calc R U P B 2
H13F H 1.132906 0.460000 1.090449 0.132 Uiso 0.56(4) 1 calc R U P B 2
O3A O 1.0506(16) 0.4371(8) 0.9021(15) 0.068(3) Uani 0.56(4) 1 d D U P B 2
O4A O 1.0657(14) 0.3106(10) 0.9702(8) 0.070(2) Uani 0.56(4) 1 d D U P B 2
C17A C 0.4489(5) 0.1488(7) 1.0486(5) 0.0888(17) Uani 0.545(10) 1 d D U P C 2
H17A H 0.524992 0.154961 1.073974 0.107 Uiso 0.545(10) 1 calc R U P C 2
C18A C 0.3592(6) 0.1042(8) 1.0882(5) 0.0997(18) Uani 0.545(10) 1 d D U P C 2
H18A H 0.374527 0.079145 1.138882 0.120 Uiso 0.545(10) 1 calc R U P C 2
C19A C 0.2491(6) 0.0984(8) 1.0508(7) 0.0945(19) Uani 0.545(10) 1 d D U P C 2
H19A H 0.189153 0.067388 1.075956 0.113 Uiso 0.545(10) 1 calc R U P C 2
C20A C 0.2234(5) 0.1364(8) 0.9781(6) 0.0830(16) Uani 0.545(10) 1 d D U P C 2
H20A H 0.147363 0.131525 0.954302 0.100 Uiso 0.545(10) 1 calc R U P C 2
C21A C 0.3118(5) 0.1821(8) 0.9401(6) 0.0699(16) Uani 0.545(10) 1 d D U P C 2
H21A H 0.296078 0.212148 0.893080 0.084 Uiso 0.545(10) 1 calc R U P C 2
C30A C 0.6938(10) 0.6406(5) 0.6823(6) 0.0691(19) Uani 0.539(19) 1 d D U P D 2
H30A H 0.668943 0.649504 0.739992 0.083 Uiso 0.539(19) 1 calc R U P D 2
C31A C 0.7654(10) 0.7378(5) 0.6728(8) 0.084(2) Uani 0.539(19) 1 d D U P D 2
H31A H 0.787432 0.811328 0.723853 0.101 Uiso 0.539(19) 1 calc R U P D 2
C32A C 0.8032(8) 0.7258(9) 0.5891(10) 0.088(2) Uani 0.539(19) 1 d D U P D 2
H32A H 0.851902 0.790773 0.583453 0.105 Uiso 0.539(19) 1 calc R U P D 2
C33A C 0.7701(8) 0.6197(11) 0.5144(8) 0.0885(19) Uani 0.539(19) 1 d D U P D 2
H33A H 0.796142 0.612090 0.457387 0.106 Uiso 0.539(19) 1 calc R U P D 2
C34A C 0.6971(11) 0.5209(7) 0.5213(6) 0.0717(19) Uani 0.539(19) 1 d D U P D 2
H34A H 0.673867 0.448542 0.468454 0.086 Uiso 0.539(19) 1 calc R U P D 2
C37A C 0.5021(11) 0.1337(10) 0.3690(6) 0.060(2) Uani 0.475(19) 1 d D U P A 2
H37A H 0.434549 0.140432 0.338582 0.072 Uiso 0.475(19) 1 calc R U P A 2
C38A C 0.5256(12) 0.0415(11) 0.3134(7) 0.069(3) Uani 0.475(19) 1 d D U P A 2
H38A H 0.463546 -0.013073 0.259502 0.083 Uiso 0.475(19) 1 calc R U P A 2
C39A C 0.6364(9) 0.0090(10) 0.3221(6) 0.070(2) Uani 0.475(19) 1 d D U P A 2
H39C H 0.612813 -0.075297 0.297453 0.084 Uiso 0.475(19) 1 calc R U P A 2
H39D H 0.679931 0.033417 0.278894 0.084 Uiso 0.475(19) 1 calc R U P A 2
C40A C 0.7172(9) 0.0609(10) 0.4254(5) 0.0538(17) Uani 0.475(19) 1 d D U P A 2
C41A C 0.8220(10) 0.1515(11) 0.4507(5) 0.0584(18) Uani 0.475(19) 1 d D U P A 2
H41A H 0.849027 0.171704 0.401373 0.070 Uiso 0.475(19) 1 calc R U P A 2
C42A C 0.8866(10) 0.2122(11) 0.5491(4) 0.0494(16) Uani 0.475(19) 1 d D U P A 2
H42A H 0.956251 0.273466 0.565235 0.059 Uiso 0.475(19) 1 calc R U P A 2
C43A C 0.8493(14) 0.1831(11) 0.6239(4) 0.046(2) Uani 0.475(19) 1 d D U P A 2
C44A C 0.7517(14) 0.0837(10) 0.5963(5) 0.051(2) Uani 0.475(19) 1 d D U P A 2
H44A H 0.730338 0.056603 0.643991 0.062 Uiso 0.475(19) 1 calc R U P A 2
C45A C 0.6860(11) 0.0245(11) 0.4979(6) 0.0552(19) Uani 0.475(19) 1 d D U P A 2
H45A H 0.619762 -0.040813 0.480666 0.066 Uiso 0.475(19) 1 calc R U P A 2
C46 C 1.1594(14) 0.664(4) 0.7995(18) 0.277(5) Uani 0.319(3) 1 d D U P E 1
H46A H 1.181837 0.731607 0.861441 0.333 Uiso 0.319(3) 1 calc R U P E 1
H46B H 1.157749 0.596354 0.814759 0.333 Uiso 0.319(3) 1 calc R U P E 1
Cl1 Cl 1.2604(7) 0.6855(8) 0.7254(6) 0.241(3) Uani 0.319(3) 1 d D U P E 1
Cl2 Cl 1.0185(10) 0.6398(13) 0.7251(11) 0.312(4) Uani 0.319(3) 1 d D U P E 1
C46A C 1.222(2) 0.713(4) 0.861(5) 0.271(5) Uani 0.179(3) 1 d D U P F 2
H46C H 1.276465 0.677549 0.835813 0.325 Uiso 0.179(3) 1 calc R U P F 2
H46D H 1.246442 0.748224 0.933189 0.325 Uiso 0.179(3) 1 calc R U P F 2
Cl1A Cl 1.2086(18) 0.8190(14) 0.8117(16) 0.276(5) Uani 0.179(3) 1 d D U P F 2
Cl2A Cl 1.0761(15) 0.6097(12) 0.8166(12) 0.244(4) Uani 0.179(3) 1 d D U P F 2
C46B C 1.197(2) 0.667(3) 0.769(3) 0.272(5) Uani 0.226(3) 1 d D U P G 3
H46E H 1.236852 0.626220 0.797922 0.326 Uiso 0.226(3) 1 calc R U P G 3
H46F H 1.247415 0.704077 0.736274 0.326 Uiso 0.226(3) 1 calc R U P G 3
Cl1B Cl 1.1683(17) 0.7765(14) 0.8666(10) 0.279(5) Uani 0.226(3) 1 d D U P G 3
Cl2B Cl 1.0616(19) 0.5640(13) 0.6796(12) 0.269(5) Uani 0.226(3) 1 d D U P G 3
Cl1C Cl 1.0751(14) 0.7794(12) 0.8209(12) 0.316(5) Uani 0.276(3) 1 d D U P H 4
C46C C 1.1661(18) 0.711(3) 0.7557(19) 0.282(5) Uani 0.276(3) 1 d D U P H 4
H46G H 1.224954 0.769597 0.744640 0.339 Uiso 0.276(3) 1 calc R U P H 4
H46H H 1.206152 0.681847 0.796776 0.339 Uiso 0.276(3) 1 calc R U P H 4
Cl2C Cl 1.0834(16) 0.5932(12) 0.6375(11) 0.297(5) Uani 0.276(3) 1 d D U P H 4


_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
C1 C2 1.558(3) . ?
C1 C9 1.565(3) . ?
C1 C10 1.521(3) . ?
C1 C12 1.528(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.502(3) . ?
C3 C4 1.404(2) . ?
C3 C8 1.381(3) . ?
C4 C5 1.411(3) . ?
C4 C14 1.437(3) . ?
C5 C6 1.409(3) . ?
C5 C22 1.495(2) . ?
C6 C7 1.389(2) . ?
C6 C28 1.523(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(3) . ?
C8 C9 1.517(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C43 1.533(5) . ?
C9 C43A 1.527(6) . ?
C36 H36 0.9300 . ?
C36 H36A 0.9300 . ?
C36 C37 1.465(6) . ?
C36 C35 1.322(3) . ?
C36 C37A 1.462(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.338(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.532(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.513(5) . ?
C40 C41 1.380(6) . ?
C40 C45 1.373(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(5) . ?
C43 C44 1.389(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(5) . ?
C45 H45 0.9300 . ?
C10 O1 1.191(2) . ?
C10 O2 1.336(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 O2 1.444(3) . ?
C12 O3 1.200(6) . ?
C12 O4 1.335(6) . ?
C12 O3A 1.203(5) . ?
C12 O4A 1.330(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 O4 1.451(7) . ?
C14 C15 1.199(3) . ?
C15 C16 1.434(3) . ?
C16 C17 1.436(6) . ?
C16 C21 1.375(6) . ?
C16 C17A 1.388(5) . ?
C16 C21A 1.392(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(3) . ?
C22 C27 1.383(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.361(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9800 . ?
C28 C29 1.526(3) . ?
C28 C35 1.516(3) . ?
C29 C30 1.398(6) . ?
C29 C34 1.373(6) . ?
C29 C30A 1.397(5) . ?
C29 C34A 1.378(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.338(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C13A O4A 1.453(6) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.404(7) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.363(8) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.362(8) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.381(6) . ?
C21A H21A 0.9300 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.393(7) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.361(8) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.347(8) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.397(6) . ?
C34A H34A 0.9300 . ?
C37A H37A 0.9300 . ?
C37A C38A 1.338(6) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.540(8) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.509(6) . ?
C40A C41A 1.386(7) . ?
C40A C45A 1.374(7) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.385(6) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.385(6) . ?
C43A C44A 1.389(6) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.388(6) . ?
C45A H45A 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 Cl1 1.802(10) . ?
C46 Cl2 1.803(10) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A Cl1A 1.795(10) . ?
C46A Cl2A 1.787(10) . ?
C46B H46E 0.9700 . ?
C46B H46F 0.9700 . ?
C46B Cl1B 1.805(10) . ?
C46B Cl2B 1.806(10) . ?
Cl1C C46C 1.805(10) . ?
C46C H46G 0.9700 . ?
C46C H46H 0.9700 . ?
C46C Cl2C 1.805(10) . ?

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
C2 C1 C9 106.23(14) . . ?
C10 C1 C2 112.84(16) . . ?
C10 C1 C9 111.59(15) . . ?
C10 C1 C12 109.14(15) . . ?
C12 C1 C2 107.81(15) . . ?
C12 C1 C9 109.08(16) . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 C1 103.94(15) . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C4 C3 C2 128.05(16) . . ?
C8 C3 C2 112.09(15) . . ?
C8 C3 C4 119.64(16) . . ?
C3 C4 C5 119.24(16) . . ?
C3 C4 C14 120.57(17) . . ?
C5 C4 C14 119.88(15) . . ?
C4 C5 C22 118.31(16) . . ?
C6 C5 C4 120.01(15) . . ?
C6 C5 C22 121.67(16) . . ?
C5 C6 C28 121.64(15) . . ?
C7 C6 C5 119.34(16) . . ?
C7 C6 C28 118.85(16) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.22(16) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 121.40(15) . . ?
C3 C8 C9 111.05(15) . . ?
C7 C8 C9 125.93(16) . . ?
C1 C9 H9A 111.3 . . ?
C1 C9 H9B 109.1 . . ?
C8 C9 C1 102.92(14) . . ?
C8 C9 H9A 111.3 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C43 101.4(7) . . ?
C8 C9 C43A 105.4(8) . . ?
C43 C9 C1 117.9(5) . . ?
C43 C9 H9A 111.3 . . ?
C43A C9 C1 120.5(6) . . ?
C43A C9 H9B 109.1 . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 H36A 118.2 . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 C37A 123.6(4) . . ?
C37A C36 H36A 118.2 . . ?
C36 C37 H37 113.9 . . ?
C38 C37 C36 132.3(6) . . ?
C38 C37 H37 113.9 . . ?
C37 C38 H38 113.8 . . ?
C37 C38 C39 132.4(6) . . ?
C39 C38 H38 113.8 . . ?
C38 C39 H39A 108.3 . . ?
C38 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 C38 116.1(4) . . ?
C40 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C41 C40 C39 119.8(5) . . ?
C45 C40 C39 121.7(5) . . ?
C45 C40 C41 118.3(4) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(5) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C9 119.4(5) . . ?
C42 C43 C44 117.6(4) . . ?
C44 C43 C9 121.1(5) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C44 121.4(5) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
O1 C10 C1 126.36(19) . . ?
O1 C10 O2 124.60(19) . . ?
O2 C10 C1 109.01(17) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
O3 C12 C1 128.5(9) . . ?
O3 C12 O4 123.8(8) . . ?
O4 C12 C1 106.0(7) . . ?
O3A C12 C1 121.0(8) . . ?
O3A C12 O4A 124.1(7) . . ?
O4A C12 C1 114.5(5) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
C12 O4 C13 115.6(7) . . ?
C15 C14 C4 174.3(2) . . ?
C14 C15 C16 173.8(2) . . ?
C15 C16 C17 116.4(4) . . ?
C21 C16 C15 126.5(4) . . ?
C21 C16 C17 116.1(4) . . ?
C17A C16 C15 125.8(3) . . ?
C17A C16 C21A 118.8(4) . . ?
C21A C16 C15 115.0(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 118.8 . . ?
C20 C21 C16 122.4(6) . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C5 121.69(17) . . ?
C23 C22 C27 118.41(19) . . ?
C27 C22 C5 119.84(18) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C6 C28 H28 106.5 . . ?
C6 C28 C29 112.34(15) . . ?
C29 C28 H28 106.5 . . ?
C35 C28 C6 112.49(15) . . ?
C35 C28 H28 106.5 . . ?
C35 C28 C29 111.93(17) . . ?
C30 C29 C28 112.7(4) . . ?
C34 C29 C28 129.3(4) . . ?
C34 C29 C30 118.0(5) . . ?
C30A C29 C28 124.6(4) . . ?
C34A C29 C28 117.6(4) . . ?
C34A C29 C30A 117.8(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(6) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 120.2(6) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C28 129.91(18) . . ?
C36 C35 H35 115.0 . . ?
C28 C35 H35 115.0 . . ?
C10 O2 C11 117.10(19) . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
O4A C13A H13D 109.5 . . ?
O4A C13A H13E 109.5 . . ?
O4A C13A H13F 109.5 . . ?
C12 O4A C13A 115.7(6) . . ?
C16 C17A H17A 119.9 . . ?
C16 C17A C18A 120.1(4) . . ?
C18A C17A H17A 119.9 . . ?
C17A C18A H18A 120.7 . . ?
C19A C18A C17A 118.6(5) . . ?
C19A C18A H18A 120.7 . . ?
C18A C19A H19A 118.7 . . ?
C20A C19A C18A 122.6(5) . . ?
C20A C19A H19A 118.7 . . ?
C19A C20A H20A 120.5 . . ?
C19A C20A C21A 119.0(5) . . ?
C21A C20A H20A 120.5 . . ?
C16 C21A H21A 119.7 . . ?
C20A C21A C16 120.7(5) . . ?
C20A C21A H21A 119.7 . . ?
C29 C30A H30A 119.8 . . ?
C31A C30A C29 120.5(5) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.3(5) . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0(5) . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 119.5 . . ?
C32A C33A C34A 121.0(5) . . ?
C34A C33A H33A 119.5 . . ?
C29 C34A C33A 120.5(5) . . ?
C29 C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C36 C37A H37A 113.6 . . ?
C38A C37A C36 132.8(7) . . ?
C38A C37A H37A 113.6 . . ?
C37A C38A H38A 114.1 . . ?
C37A C38A C39A 131.9(7) . . ?
C39A C38A H38A 114.1 . . ?
C38A C39A H39C 108.3 . . ?
C38A C39A H39D 108.3 . . ?
H39C C39A H39D 107.4 . . ?
C40A C39A C38A 115.7(5) . . ?
C40A C39A H39C 108.3 . . ?
C40A C39A H39D 108.3 . . ?
C41A C40A C39A 120.3(5) . . ?
C45A C40A C39A 121.1(5) . . ?
C45A C40A C41A 118.5(4) . . ?
C40A C41A H41A 119.9 . . ?
C42A C41A C40A 120.2(5) . . ?
C42A C41A H41A 119.9 . . ?
C41A C42A H42A 119.4 . . ?
C43A C42A C41A 121.2(5) . . ?
C43A C42A H42A 119.4 . . ?
C42A C43A C9 118.4(6) . . ?
C42A C43A C44A 117.9(4) . . ?
C44A C43A C9 121.1(6) . . ?
C43A C44A H44A 119.8 . . ?
C45A C44A C43A 120.3(5) . . ?
C45A C44A H44A 119.8 . . ?
C40A C45A C44A 121.1(5) . . ?
C40A C45A H45A 119.5 . . ?
C44A C45A H45A 119.5 . . ?
H46A C46 H46B 108.7 . . ?
Cl1 C46 H46A 110.6 . . ?
Cl1 C46 H46B 110.6 . . ?
Cl1 C46 Cl2 105.9(9) . . ?
Cl2 C46 H46A 110.6 . . ?
Cl2 C46 H46B 110.6 . . ?
H46C C46A H46D 109.2 . . ?
Cl1A C46A H46C 111.3 . . ?
Cl1A C46A H46D 111.3 . . ?
Cl2A C46A H46C 111.3 . . ?
Cl2A C46A H46D 111.3 . . ?
Cl2A C46A Cl1A 102.5(9) . . ?
H46E C46B H46F 108.1 . . ?
Cl1B C46B H46E 109.6 . . ?
Cl1B C46B H46F 109.6 . . ?
Cl1B C46B Cl2B 110.2(11) . . ?
Cl2B C46B H46E 109.6 . . ?
Cl2B C46B H46F 109.6 . . ?
Cl1C C46C H46G 109.1 . . ?
Cl1C C46C H46H 109.1 . . ?
H46G C46C H46H 107.9 . . ?
Cl2C C46C Cl1C 112.4(11) . . ?
Cl2C C46C H46G 109.1 . . ?
Cl2C C46C H46H 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 179.50(17) . . . . ?
C1 C2 C3 C8 5.0(2) . . . . ?
C1 C9 C43 C42 -147.9(11) . . . . ?
C1 C9 C43 C44 48.2(16) . . . . ?
C1 C9 C43A C42A -147.4(11) . . . . ?
C1 C9 C43A C44A 51.1(19) . . . . ?
C1 C10 O2 C11 -173.7(2) . . . . ?
C1 C12 O4 C13 -176.4(12) . . . . ?
C1 C12 O4A C13A -178.8(8) . . . . ?
C2 C1 C9 C8 19.25(18) . . . . ?
C2 C1 C9 C43 -91.2(7) . . . . ?
C2 C1 C9 C43A -97.5(8) . . . . ?
C2 C1 C10 O1 0.5(3) . . . . ?
C2 C1 C10 O2 178.38(16) . . . . ?
C2 C1 C12 O3 -91.9(18) . . . . ?
C2 C1 C12 O4 73.9(11) . . . . ?
C2 C1 C12 O3A -100.2(13) . . . . ?
C2 C1 C12 O4A 86.7(9) . . . . ?
C2 C3 C4 C5 -171.88(18) . . . . ?
C2 C3 C4 C14 1.7(3) . . . . ?
C2 C3 C8 C7 174.16(17) . . . . ?
C2 C3 C8 C9 7.9(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C3 C4 C5 C22 178.48(16) . . . . ?
C3 C8 C9 C1 -17.00(18) . . . . ?
C3 C8 C9 C43 105.4(4) . . . . ?
C3 C8 C9 C43A 110.1(5) . . . . ?
C4 C3 C8 C7 -0.9(3) . . . . ?
C4 C3 C8 C9 -167.16(15) . . . . ?
C4 C5 C6 C7 -3.0(3) . . . . ?
C4 C5 C6 C28 172.19(16) . . . . ?
C4 C5 C22 C23 -105.5(2) . . . . ?
C4 C5 C22 C27 71.7(3) . . . . ?
C5 C6 C7 C8 4.4(3) . . . . ?
C5 C6 C28 C29 130.79(18) . . . . ?
C5 C6 C28 C35 -101.8(2) . . . . ?
C5 C22 C23 C24 177.9(2) . . . . ?
C5 C22 C27 C26 -178.3(3) . . . . ?
C6 C5 C22 C23 73.3(3) . . . . ?
C6 C5 C22 C27 -109.5(2) . . . . ?
C6 C7 C8 C3 -2.5(3) . . . . ?
C6 C7 C8 C9 161.60(17) . . . . ?
C6 C28 C29 C30 -72.2(6) . . . . ?
C6 C28 C29 C34 108.1(9) . . . . ?
C6 C28 C29 C30A -67.7(6) . . . . ?
C6 C28 C29 C34A 113.7(7) . . . . ?
C6 C28 C35 C36 -22.2(3) . . . . ?
C7 C6 C28 C29 -54.0(2) . . . . ?
C7 C6 C28 C35 73.4(2) . . . . ?
C7 C8 C9 C1 177.48(16) . . . . ?
C7 C8 C9 C43 -60.2(4) . . . . ?
C7 C8 C9 C43A -55.4(5) . . . . ?
C8 C3 C4 C5 2.3(3) . . . . ?
C8 C3 C4 C14 175.88(16) . . . . ?
C8 C9 C43 C42 100.8(13) . . . . ?
C8 C9 C43 C44 -63.2(14) . . . . ?
C8 C9 C43A C42A 97.1(14) . . . . ?
C8 C9 C43A C44A -64.4(17) . . . . ?
C9 C1 C2 C3 -15.19(19) . . . . ?
C9 C1 C10 O1 -119.0(2) . . . . ?
C9 C1 C10 O2 58.8(2) . . . . ?
C9 C1 C12 O3 23.1(18) . . . . ?
C9 C1 C12 O4 -171.1(11) . . . . ?
C9 C1 C12 O3A 14.8(13) . . . . ?
C9 C1 C12 O4A -158.3(9) . . . . ?
C9 C43 C44 C45 159.3(15) . . . . ?
C9 C43A C44A C45A 153.7(17) . . . . ?
C36 C37 C38 C39 8(3) . . . . ?
C36 C37A C38A C39A -14(3) . . . . ?
C37 C36 C35 C28 -171.4(8) . . . . ?
C37 C38 C39 C40 -19(2) . . . . ?
C38 C39 C40 C41 -74.6(15) . . . . ?
C38 C39 C40 C45 100.7(15) . . . . ?
C39 C40 C41 C42 169.0(10) . . . . ?
C39 C40 C45 C44 -167.4(12) . . . . ?
C40 C41 C42 C43 -0.7(19) . . . . ?
C41 C40 C45 C44 7.9(19) . . . . ?
C41 C42 C43 C9 -158.1(14) . . . . ?
C41 C42 C43 C44 6(2) . . . . ?
C42 C43 C44 C45 -5(2) . . . . ?
C43 C44 C45 C40 -2(2) . . . . ?
C45 C40 C41 C42 -6.5(16) . . . . ?
C10 C1 C2 C3 -137.77(16) . . . . ?
C10 C1 C9 C8 142.62(15) . . . . ?
C10 C1 C9 C43 32.1(7) . . . . ?
C10 C1 C9 C43A 25.9(8) . . . . ?
C10 C1 C12 O3 145.2(18) . . . . ?
C10 C1 C12 O4 -49.0(11) . . . . ?
C10 C1 C12 O3A 136.9(13) . . . . ?
C10 C1 C12 O4A -36.2(9) . . . . ?
C12 C1 C2 C3 101.64(18) . . . . ?
C12 C1 C9 C8 -96.72(16) . . . . ?
C12 C1 C9 C43 152.8(7) . . . . ?
C12 C1 C9 C43A 146.5(8) . . . . ?
C12 C1 C10 O1 120.3(2) . . . . ?
C12 C1 C10 O2 -61.8(2) . . . . ?
O3 C12 O4 C13 -10(2) . . . . ?
C14 C4 C5 C6 -173.99(17) . . . . ?
C14 C4 C5 C22 4.9(2) . . . . ?
C15 C16 C17 C18 -176.8(4) . . . . ?
C15 C16 C21 C20 177.5(6) . . . . ?
C15 C16 C17A C18A 178.7(4) . . . . ?
C15 C16 C21A C20A 179.5(5) . . . . ?
C16 C17 C18 C19 2.7(10) . . . . ?
C16 C17A C18A C19A -1.3(9) . . . . ?
C17 C16 C21 C20 9.6(11) . . . . ?
C17 C18 C19 C20 0.8(15) . . . . ?
C18 C19 C20 C21 1.0(16) . . . . ?
C19 C20 C21 C16 -6.6(14) . . . . ?
C21 C16 C17 C18 -7.6(8) . . . . ?
C22 C5 C6 C7 178.22(16) . . . . ?
C22 C5 C6 C28 -6.6(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C22 C27 C26 -1.0(4) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C22 0.8(5) . . . . ?
C27 C22 C23 C24 0.7(3) . . . . ?
C28 C6 C7 C8 -170.88(16) . . . . ?
C28 C29 C30 C31 -179.1(7) . . . . ?
C28 C29 C34 C33 177.0(7) . . . . ?
C28 C29 C30A C31A -179.3(6) . . . . ?
C28 C29 C34A C33A -179.8(7) . . . . ?
C29 C28 C35 C36 105.4(3) . . . . ?
C29 C30 C31 C32 1.2(14) . . . . ?
C29 C30A C31A C32A -0.6(13) . . . . ?
C30 C29 C34 C33 -2.6(15) . . . . ?
C30 C31 C32 C33 -1.1(15) . . . . ?
C31 C32 C33 C34 -0.9(16) . . . . ?
C32 C33 C34 C29 2.9(18) . . . . ?
C34 C29 C30 C31 0.6(12) . . . . ?
C35 C36 C37 C38 175.8(13) . . . . ?
C35 C36 C37A C38A 170.9(14) . . . . ?
C35 C28 C29 C30 160.2(6) . . . . ?
C35 C28 C29 C34 -19.5(9) . . . . ?
C35 C28 C29 C30A 164.6(6) . . . . ?
C35 C28 C29 C34A -14.0(7) . . . . ?
O1 C10 O2 C11 4.3(3) . . . . ?
O3A C12 O4A C13A 8(2) . . . . ?
C17A C16 C21A C20A -6.1(9) . . . . ?
C17A C18A C19A C20A -1.4(12) . . . . ?
C18A C19A C20A C21A 0.3(13) . . . . ?
C19A C20A C21A C16 3.5(11) . . . . ?
C21A C16 C17A C18A 5.0(8) . . . . ?
C30A C29 C34A C33A 1.6(12) . . . . ?
C30A C31A C32A C33A 1.0(14) . . . . ?
C31A C32A C33A C34A -0.1(14) . . . . ?
C32A C33A C34A C29 -1.2(14) . . . . ?
C34A C29 C30A C31A -0.7(11) . . . . ?
C37A C36 C35 C28 176.4(8) . . . . ?
C37A C38A C39A C40A 26(2) . . . . ?
C38A C39A C40A C41A -106.1(15) . . . . ?
C38A C39A C40A C45A 70.0(17) . . . . ?
C39A C40A C41A C42A 169.0(11) . . . . ?
C39A C40A C45A C44A -170.2(13) . . . . ?
C40A C41A C42A C43A 1(2) . . . . ?
C41A C40A C45A C44A 6(2) . . . . ?
C41A C42A C43A C9 -155.4(14) . . . . ?
C41A C42A C43A C44A 7(2) . . . . ?
C42A C43A C44A C45A -8(2) . . . . ?
C43A C44A C45A C40A 2(2) . . . . ?
C45A C40A C41A C42A -7.2(18) . . . . ?

_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_20250709e
_database_code_depnum_ccdc_archive 'CCDC 2471518'
loop_
_audit_author_name
_audit_author_address
'Zhongwei Xu'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-07-10 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_audit_creation_date             2025-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H44 O4'
_chemical_formula_sum            'C49 H44 O4'
_chemical_formula_weight         696.84
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4926(3)
_cell_length_b                   12.0281(3)
_cell_length_c                   16.1002(5)
_cell_angle_alpha                72.2690(10)
_cell_angle_beta                 75.1630(10)
_cell_angle_gamma                73.7080(10)
_cell_volume                     1999.00(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.341
_cell_measurement_theta_min      2.933
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1292 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.5843.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.5116
_exptl_crystal_size_mid          0.3753
_exptl_crystal_size_min          0.1391
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27268
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.731
_diffrn_reflns_theta_min         2.933
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5535
_reflns_number_total             7770
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     398
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1529P)²+0.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2618
_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
2. Restrained planarity
 C39A, C35A, C36A, C38A, C34A, C37A, C40A, C6
 with sigma of 0.01
 C36, C34, C39, C37, C35, C38, C40, C6
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C6 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim
C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim C11 \\sim C12 \\sim C11A \\sim C12A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C13 \\sim O3 \\sim O4 \\sim C14 \\sim C15 \\sim O3A \\sim O4A \\sim C14A \\sim
C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
4. Same fragment restrains
{O2, C11A, C12A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O2, C11, C12}
{C6, C34A, C35A, C36A, C37A, C38A, C39A, C40A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C6, C34, C35, C36, C37, C38, C39, C40}
{C13, O3A, O4A, C14A, C15A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C13, O3, O4, C14, C15}
5. Others
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=1-FVAR(2)
 Sof(O3)=Sof(O4)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=FVAR(2)
 Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=
 Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(3)
 Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C27(H27)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C14(H14A,H14B), C22(H22A,H22B), C14A(H14C,H14D),
 C11A(H11C,H11D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C35(H35), C37(H37), C38(H38), C39(H39), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C44(H44), C46(H46), C47(H47), C48(H48), C35A(H35A),
 C37A(H37A), C38A(H38A), C39A(H39A)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C40(H40A,H40B,H40C), C15(H15A,H15B,H15C), C49(H49A,H49B,
 H49C), C15A(H15D,H15E,H15F), C12A(H12D,H12E,H12F), C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.1358(2) 0.88866(17) 0.41041(15) 0.0973(6) Uani 1 1 d . . . . .
O2 O -0.01063(16) 0.78317(15) 0.45302(12) 0.0809(5) Uani 1 1 d D U . . .
C11 C -0.0639(11) 0.8324(8) 0.5304(5) 0.1022(19) Uani 0.736(7) 1 d D U P A 1
H11A H -0.150786 0.830818 0.547585 0.123 Uiso 0.736(7) 1 calc R U P A 1
H11B H -0.057386 0.915292 0.514452 0.123 Uiso 0.736(7) 1 calc R U P A 1
C12 C -0.0029(7) 0.7663(7) 0.6062(4) 0.151(3) Uani 0.736(7) 1 d D U P A 1
H12A H 0.080013 0.777551 0.592611 0.226 Uiso 0.736(7) 1 calc R U P A 1
H12B H -0.001284 0.682718 0.618335 0.226 Uiso 0.736(7) 1 calc R U P A 1
H12C H -0.047513 0.795417 0.657335 0.226 Uiso 0.736(7) 1 calc R U P A 1
C1 C 0.1348(2) 0.75495(17) 0.32482(15) 0.0628(5) Uani 1 1 d . . . . .
C2 C 0.15351(18) 0.61585(17) 0.35887(14) 0.0579(5) Uani 1 1 d . . . . .
H2 H 0.082861 0.589582 0.353717 0.069 Uiso 1 1 calc R U . . .
C3 C 0.26819(18) 0.57128(17) 0.29677(13) 0.0561(5) Uani 1 1 d . . . . .
C4 C 0.3221(2) 0.45300(18) 0.29843(14) 0.0603(5) Uani 1 1 d . . . . .
H4 H 0.276348 0.394745 0.326661 0.072 Uiso 1 1 calc R U . . .
C5 C 0.4451(2) 0.42008(18) 0.25798(15) 0.0621(5) Uani 1 1 d . . . . .
C6 C 0.50985(19) 0.50969(17) 0.20973(14) 0.0609(5) Uani 1 1 d D U . . .
C34 C 0.6407(4) 0.4778(3) 0.1622(6) 0.0682(12) Uani 0.687(7) 1 d D U P B 1
C35 C 0.6630(6) 0.4871(4) 0.0715(5) 0.0773(13) Uani 0.687(7) 1 d D U P B 1
H35 H 0.596785 0.513205 0.041905 0.093 Uiso 0.687(7) 1 calc R U P B 1
C36 C 0.7830(6) 0.4579(3) 0.0238(4) 0.0863(15) Uani 0.687(7) 1 d D U P B 1
C37 C 0.8785(5) 0.4204(5) 0.0697(4) 0.0967(18) Uani 0.687(7) 1 d D U P B 1
H37 H 0.958841 0.400765 0.039239 0.116 Uiso 0.687(7) 1 calc R U P B 1
C38 C 0.8590(6) 0.4111(6) 0.1586(5) 0.1125(18) Uani 0.687(7) 1 d D U P B 1
H38 H 0.925353 0.385590 0.188047 0.135 Uiso 0.687(7) 1 calc R U P B 1
C39 C 0.7389(6) 0.4400(4) 0.2050(5) 0.0969(15) Uani 0.687(7) 1 d D U P B 1
H39 H 0.725322 0.433596 0.265568 0.116 Uiso 0.687(7) 1 calc R U P B 1
C40 C 0.8138(6) 0.4650(5) -0.0716(3) 0.122(2) Uani 0.687(7) 1 d D U P B 1
H40A H 0.743414 0.459771 -0.090844 0.183 Uiso 0.687(7) 1 calc R U P B 1
H40B H 0.881484 0.400070 -0.082996 0.183 Uiso 0.687(7) 1 calc R U P B 1
H40C H 0.836592 0.539654 -0.103510 0.183 Uiso 0.687(7) 1 calc R U P B 1
C7 C 0.45298(19) 0.63116(18) 0.20484(14) 0.0592(5) Uani 1 1 d . . . . .
C8 C 0.33173(19) 0.66061(18) 0.25089(14) 0.0587(5) Uani 1 1 d . . . . .
C9 C 0.2608(2) 0.77932(18) 0.26751(16) 0.0668(6) Uani 1 1 d . . . . .
H9A H 0.249157 0.838494 0.212116 0.080 Uiso 1 1 calc R U . . .
H9B H 0.303282 0.807526 0.299232 0.080 Uiso 1 1 calc R U . . .
C10 C 0.0892(2) 0.81792(19) 0.40006(17) 0.0706(6) Uani 1 1 d . . . . .
C13 C 0.0383(2) 0.8001(2) 0.26517(19) 0.0761(6) Uani 1 1 d D U . . .
O3 O 0.0408(10) 0.7528(9) 0.2089(7) 0.097(3) Uani 0.493(9) 1 d D U P C 1
O4 O -0.0362(8) 0.9008(6) 0.2768(6) 0.107(2) Uani 0.493(9) 1 d D U P C 1
C14 C -0.1364(9) 0.9518(8) 0.2264(8) 0.126(3) Uani 0.493(9) 1 d D U P C 1
H14A H -0.208287 0.919008 0.257840 0.151 Uiso 0.493(9) 1 calc R U P C 1
H14B H -0.110870 0.934788 0.168495 0.151 Uiso 0.493(9) 1 calc R U P C 1
C15 C -0.1656(11) 1.0875(7) 0.2172(7) 0.159(4) Uani 0.493(9) 1 d D U P C 1
H15A H -0.097761 1.120258 0.178892 0.239 Uiso 0.493(9) 1 calc R U P C 1
H15B H -0.178212 1.102044 0.274648 0.239 Uiso 0.493(9) 1 calc R U P C 1
H15C H -0.238875 1.124726 0.192454 0.239 Uiso 0.493(9) 1 calc R U P C 1
C16 C 0.18883(18) 0.55554(17) 0.44983(14) 0.0572(5) Uani 1 1 d . . . . .
C17 C 0.1553(2) 0.44766(19) 0.49561(15) 0.0632(5) Uani 1 1 d . . . . .
H17 H 0.091430 0.427834 0.481442 0.076 Uiso 1 1 calc R U . . .
C18 C 0.2157(2) 0.3694(2) 0.56198(16) 0.0719(6) Uani 1 1 d . . . . .
H18 H 0.191398 0.297872 0.592280 0.086 Uiso 1 1 calc R U . . .
C19 C 0.3118(2) 0.3959(2) 0.58395(16) 0.0754(6) Uani 1 1 d . . . . .
C20 C 0.3363(2) 0.5088(2) 0.54429(16) 0.0752(6) Uani 1 1 d . . . . .
H20 H 0.394188 0.531968 0.562811 0.090 Uiso 1 1 calc R U . . .
C21 C 0.2766(2) 0.5874(2) 0.47791(16) 0.0684(6) Uani 1 1 d . . . . .
H21 H 0.295227 0.662228 0.451814 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3927(3) 0.3018(3) 0.6433(2) 0.0991(9) Uani 1 1 d . . . . .
H22A H 0.442002 0.341062 0.661038 0.119 Uiso 1 1 calc R U . . .
H22B H 0.339884 0.266571 0.696562 0.119 Uiso 1 1 calc R U . . .
C23 C 0.4765(3) 0.2045(3) 0.6060(2) 0.0975(9) Uani 1 1 d . . . . .
H23 H 0.509983 0.140055 0.648736 0.117 Uiso 1 1 calc R U . . .
C24 C 0.5150(3) 0.1885(3) 0.5242(2) 0.0969(9) Uani 1 1 d . . . . .
H24 H 0.570369 0.116109 0.521025 0.116 Uiso 1 1 calc R U . . .
C25 C 0.4861(2) 0.2641(2) 0.43816(19) 0.0765(7) Uani 1 1 d . . . . .
H25 H 0.438136 0.341136 0.435196 0.092 Uiso 1 1 calc R U . . .
C26 C 0.5261(3) 0.2262(2) 0.3647(2) 0.0818(7) Uani 1 1 d . . . . .
H26 H 0.575972 0.149549 0.371642 0.098 Uiso 1 1 calc R U . . .
C27 C 0.5038(2) 0.28742(19) 0.27161(17) 0.0707(6) Uani 1 1 d . . . . .
H27 H 0.584990 0.281104 0.232584 0.085 Uiso 1 1 calc R U . . .
C28 C 0.4296(2) 0.22653(19) 0.23998(17) 0.0713(6) Uani 1 1 d . . . . .
C29 C 0.3713(3) 0.1375(2) 0.2942(2) 0.0878(8) Uani 1 1 d . . . . .
H29 H 0.378344 0.109595 0.353642 0.105 Uiso 1 1 calc R U . . .
C30 C 0.3024(3) 0.0888(3) 0.2614(3) 0.1065(11) Uani 1 1 d . . . . .
H30 H 0.264267 0.028230 0.299025 0.128 Uiso 1 1 calc R U . . .
C31 C 0.2896(4) 0.1284(3) 0.1748(3) 0.1152(12) Uani 1 1 d . . . . .
H31 H 0.242417 0.095955 0.153205 0.138 Uiso 1 1 calc R U . . .
C32 C 0.3473(5) 0.2163(3) 0.1203(3) 0.1260(14) Uani 1 1 d . . . . .
H32 H 0.339908 0.243650 0.060870 0.151 Uiso 1 1 calc R U . . .
C33 C 0.4158(4) 0.2648(3) 0.1522(2) 0.1054(11) Uani 1 1 d . . . . .
H33 H 0.454110 0.324946 0.113893 0.126 Uiso 1 1 calc R U . . .
C41 C 0.5226(2) 0.72080(19) 0.15893(14) 0.0619(5) Uani 1 1 d . . . . .
C42 C 0.5876(2) 0.7903(2) 0.12230(15) 0.0666(6) Uani 1 1 d . . . . .
C43 C 0.6765(2) 0.8623(2) 0.07654(15) 0.0679(6) Uani 1 1 d . . . . .
C44 C 0.6444(3) 0.9860(2) 0.05655(17) 0.0750(6) Uani 1 1 d . . . . .
H44 H 0.563177 1.023971 0.074255 0.090 Uiso 1 1 calc R U . . .
C45 C 0.7314(3) 1.0550(2) 0.01034(18) 0.0824(8) Uani 1 1 d . . . . .
C46 C 0.8504(3) 0.9955(3) -0.0169(2) 0.0955(9) Uani 1 1 d . . . . .
H46 H 0.909154 1.039736 -0.049729 0.115 Uiso 1 1 calc R U . . .
C47 C 0.8842(3) 0.8729(3) 0.0032(2) 0.1033(10) Uani 1 1 d . . . . .
H47 H 0.965308 0.835095 -0.014926 0.124 Uiso 1 1 calc R U . . .
C48 C 0.7978(3) 0.8054(3) 0.0504(2) 0.0868(8) Uani 1 1 d . . . . .
H48 H 0.820775 0.722299 0.064515 0.104 Uiso 1 1 calc R U . . .
C49 C 0.6969(4) 1.1887(3) -0.0084(2) 0.1110(11) Uani 1 1 d . . . . .
H49A H 0.613565 1.216645 -0.018303 0.166 Uiso 1 1 calc R U . . .
H49B H 0.751509 1.222208 -0.060258 0.166 Uiso 1 1 calc R U . . .
H49C H 0.703642 1.213064 0.041418 0.166 Uiso 1 1 calc R U . . .
O3A O 0.0022(11) 0.7406(9) 0.2346(7) 0.109(3) Uani 0.507(9) 1 d D U P C 2
O4A O -0.0076(7) 0.9173(5) 0.2556(6) 0.101(2) Uani 0.507(9) 1 d D U P C 2
C14A C -0.1043(9) 0.9751(10) 0.2042(6) 0.129(3) Uani 0.507(9) 1 d D U P C 2
H14C H -0.110560 0.921732 0.171777 0.154 Uiso 0.507(9) 1 calc R U P C 2
H14D H -0.083707 1.046705 0.161470 0.154 Uiso 0.507(9) 1 calc R U P C 2
C15A C -0.2268(7) 1.0083(11) 0.2635(7) 0.153(4) Uani 0.507(9) 1 d D U P C 2
H15D H -0.287403 1.054727 0.227656 0.230 Uiso 0.507(9) 1 calc R U P C 2
H15E H -0.218441 1.054505 0.300071 0.230 Uiso 0.507(9) 1 calc R U P C 2
H15F H -0.252487 0.936858 0.300576 0.230 Uiso 0.507(9) 1 calc R U P C 2
C11A C -0.080(3) 0.855(2) 0.5155(12) 0.093(4) Uani 0.264(7) 1 d D U P A 2
H11C H -0.025050 0.891489 0.529617 0.112 Uiso 0.264(7) 1 calc R U P A 2
H11D H -0.114719 0.803259 0.570018 0.112 Uiso 0.264(7) 1 calc R U P A 2
C12A C -0.1801(10) 0.9484(10) 0.4795(9) 0.100(4) Uani 0.264(7) 1 d D U P A 2
H12D H -0.147309 0.995150 0.422804 0.150 Uiso 0.264(7) 1 calc R U P A 2
H12E H -0.217988 0.999089 0.519413 0.150 Uiso 0.264(7) 1 calc R U P A 2
H12F H -0.240541 0.912253 0.472600 0.150 Uiso 0.264(7) 1 calc R U P A 2
C34A C 0.6438(7) 0.4775(5) 0.1683(12) 0.077(3) Uani 0.313(7) 1 d D U P B 2
C35A C 0.7311(10) 0.4520(8) 0.2215(10) 0.096(3) Uani 0.313(7) 1 d D U P B 2
H35A H 0.704739 0.455601 0.280425 0.116 Uiso 0.313(7) 1 calc R U P B 2
C36A C 0.8571(9) 0.4212(10) 0.1881(8) 0.110(3) Uani 0.313(7) 1 d D U P B 2
C37A C 0.8934(8) 0.4164(10) 0.1006(8) 0.097(3) Uani 0.313(7) 1 d D U P B 2
H37A H 0.977096 0.395970 0.077405 0.116 Uiso 0.313(7) 1 calc R U P B 2
C38A C 0.8099(10) 0.4409(11) 0.0468(8) 0.091(3) Uani 0.313(7) 1 d D U P B 2
H38A H 0.836241 0.437186 -0.012139 0.109 Uiso 0.313(7) 1 calc R U P B 2
C39A C 0.6839(11) 0.4716(9) 0.0820(10) 0.082(3) Uani 0.313(7) 1 d D U P B 2
H39A H 0.626450 0.488383 0.045894 0.098 Uiso 0.313(7) 1 calc R U P B 2
C40A C 0.9546(10) 0.3933(16) 0.2398(11) 0.192(7) Uani 0.313(7) 1 d D U P B 2
H40D H 0.918469 0.406478 0.297711 0.289 Uiso 0.313(7) 1 calc R U P B 2
H40E H 1.011906 0.443965 0.210007 0.289 Uiso 0.313(7) 1 calc R U P B 2
H40F H 0.997106 0.311052 0.245495 0.289 Uiso 0.313(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.195(3) . ?
O2 C11 1.460(5) . ?
O2 C10 1.330(3) . ?
O2 C11A 1.458(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.465(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1 C2 1.564(3) . ?
C1 C9 1.556(3) . ?
C1 C10 1.525(3) . ?
C1 C13 1.528(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.510(3) . ?
C2 C16 1.526(3) . ?
C3 C4 1.378(3) . ?
C3 C8 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(3) . ?
C5 C6 1.401(3) . ?
C5 C27 1.519(3) . ?
C6 C34 1.503(4) . ?
C6 C7 1.410(3) . ?
C6 C34A 1.504(6) . ?
C34 C35 1.391(9) . ?
C34 C39 1.369(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.402(7) . ?
C36 C37 1.375(7) . ?
C36 C40 1.467(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.366(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(8) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C7 C8 1.404(3) . ?
C7 C41 1.430(3) . ?
C8 C9 1.498(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 O3 1.198(6) . ?
C13 O4 1.308(5) . ?
C13 O3A 1.188(6) . ?
C13 O4A 1.335(5) . ?
O4 C14 1.463(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.539(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.389(3) . ?
C16 C21 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 C20 1.387(4) . ?
C19 C22 1.505(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.469(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.332(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.468(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.322(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.508(4) . ?
C27 H27 0.9800 . ?
C27 C28 1.524(3) . ?
C28 C29 1.376(3) . ?
C28 C33 1.383(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(5) . ?
C33 H33 0.9300 . ?
C41 C42 1.195(3) . ?
C42 C43 1.435(3) . ?
C43 C44 1.384(3) . ?
C43 C48 1.388(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.397(3) . ?
C45 C46 1.382(5) . ?
C45 C49 1.498(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(4) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O4A C14A 1.445(7) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.511(9) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.461(16) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C34A C35A 1.393(14) . ?
C34A C39A 1.364(13) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.394(10) . ?
C36A C37A 1.378(10) . ?
C36A C40A 1.469(11) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.367(11) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.400(11) . ?
C39A H39A 0.9300 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 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
C10 O2 C11 117.4(6) . . ?
C10 O2 C11A 116.3(14) . . ?
O2 C11 H11A 109.1 . . ?
O2 C11 H11B 109.1 . . ?
O2 C11 C12 112.7(5) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C1 C2 106.11(16) . . ?
C10 C1 C2 112.73(18) . . ?
C10 C1 C9 112.84(18) . . ?
C10 C1 C13 108.07(19) . . ?
C13 C1 C2 108.25(18) . . ?
C13 C1 C9 108.70(19) . . ?
C1 C2 H2 110.7 . . ?
C3 C2 C1 103.00(16) . . ?
C3 C2 H2 110.7 . . ?
C3 C2 C16 102.47(16) . . ?
C16 C2 C1 118.54(17) . . ?
C16 C2 H2 110.7 . . ?
C4 C3 C2 125.66(17) . . ?
C4 C3 C8 121.06(19) . . ?
C8 C3 C2 111.62(17) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.42(18) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.05(19) . . ?
C4 C5 C27 117.86(18) . . ?
C6 C5 C27 123.04(19) . . ?
C5 C6 C34 120.51(18) . . ?
C5 C6 C7 120.43(19) . . ?
C5 C6 C34A 120.5(3) . . ?
C7 C6 C34 119.06(17) . . ?
C7 C6 C34A 118.9(2) . . ?
C35 C34 C6 118.9(6) . . ?
C39 C34 C6 122.3(7) . . ?
C39 C34 C35 118.8(3) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(6) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C40 124.7(6) . . ?
C37 C36 C35 117.6(5) . . ?
C37 C36 C40 117.7(5) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(4) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.5(6) . . ?
C39 C38 H38 120.3 . . ?
C34 C39 C38 120.7(6) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C6 C7 C41 119.54(18) . . ?
C8 C7 C6 118.98(17) . . ?
C8 C7 C41 121.31(19) . . ?
C3 C8 C7 119.86(19) . . ?
C3 C8 C9 111.47(18) . . ?
C7 C8 C9 128.27(18) . . ?
C1 C9 H9A 110.9 . . ?
C1 C9 H9B 110.9 . . ?
C8 C9 C1 104.45(16) . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
O1 C10 O2 124.4(2) . . ?
O1 C10 C1 125.2(2) . . ?
O2 C10 C1 110.41(19) . . ?
O3 C13 C1 122.3(6) . . ?
O3 C13 O4 125.2(6) . . ?
O4 C13 C1 112.2(4) . . ?
O3A C13 C1 126.3(7) . . ?
O3A C13 O4A 123.1(6) . . ?
O4A C13 C1 110.5(4) . . ?
C13 O4 C14 118.0(6) . . ?
O4 C14 H14A 110.6 . . ?
O4 C14 H14B 110.6 . . ?
O4 C14 C15 105.6(7) . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C2 117.73(17) . . ?
C21 C16 C2 122.21(18) . . ?
C21 C16 C17 118.1(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 117.7(2) . . ?
C18 C19 C22 120.6(2) . . ?
C20 C19 C22 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C19 C22 H22A 108.1 . . ?
C19 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 C19 116.8(3) . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C22 C23 H23 113.1 . . ?
C24 C23 C22 133.8(3) . . ?
C24 C23 H23 113.1 . . ?
C23 C24 H24 114.1 . . ?
C23 C24 C25 131.9(3) . . ?
C25 C24 H24 114.1 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 114.8 . . ?
C25 C26 C27 130.3(2) . . ?
C27 C26 H26 114.8 . . ?
C5 C27 H27 106.6 . . ?
C5 C27 C28 109.9(2) . . ?
C26 C27 C5 113.6(2) . . ?
C26 C27 H27 106.6 . . ?
C26 C27 C28 113.1(2) . . ?
C28 C27 H27 106.6 . . ?
C29 C28 C27 124.1(2) . . ?
C29 C28 C33 117.2(3) . . ?
C33 C28 C27 118.7(2) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(3) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.2 . . ?
C32 C33 C28 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
C42 C41 C7 175.6(2) . . ?
C41 C42 C43 173.5(3) . . ?
C44 C43 C42 122.0(2) . . ?
C44 C43 C48 119.4(2) . . ?
C48 C43 C42 118.6(2) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(3) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C49 121.1(3) . . ?
C46 C45 C44 117.7(3) . . ?
C46 C45 C49 121.3(3) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.7(3) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(3) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 120.1 . . ?
C47 C48 C43 119.7(3) . . ?
C47 C48 H48 120.1 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C13 O4A C14A 118.5(6) . . ?
O4A C14A H14C 109.4 . . ?
O4A C14A H14D 109.4 . . ?
O4A C14A C15A 111.0(6) . . ?
H14C C14A H14D 108.0 . . ?
C15A C14A H14C 109.4 . . ?
C15A C14A H14D 109.4 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O2 C11A H11C 109.3 . . ?
O2 C11A H11D 109.3 . . ?
O2 C11A C12A 111.8(11) . . ?
H11C C11A H11D 107.9 . . ?
C12A C11A H11C 109.3 . . ?
C12A C11A H11D 109.3 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C35A C34A C6 117.8(11) . . ?
C39A C34A C6 123.6(12) . . ?
C39A C34A C35A 118.6(6) . . ?
C34A C35A H35A 119.3 . . ?
C34A C35A C36A 121.4(9) . . ?
C36A C35A H35A 119.3 . . ?
C35A C36A C40A 124.6(9) . . ?
C37A C36A C35A 118.0(8) . . ?
C37A C36A C40A 117.3(8) . . ?
C36A C37A H37A 119.0 . . ?
C38A C37A C36A 121.9(6) . . ?
C38A C37A H37A 119.0 . . ?
C37A C38A H38A 120.6 . . ?
C37A C38A C39A 118.8(9) . . ?
C39A C38A H38A 120.6 . . ?
C34A C39A C38A 121.2(9) . . ?
C34A C39A H39A 119.4 . . ?
C38A C39A H39A 119.4 . . ?
C36A C40A H40D 109.5 . . ?
C36A C40A H40E 109.5 . . ?
C36A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 O2 C10 O1 -2.0(5) . . . . ?
C11 O2 C10 C1 178.1(4) . . . . ?
C1 C2 C3 C4 -178.8(2) . . . . ?
C1 C2 C3 C8 15.8(2) . . . . ?
C1 C2 C16 C17 153.14(19) . . . . ?
C1 C2 C16 C21 -43.0(3) . . . . ?
C1 C13 O4 C14 -177.5(6) . . . . ?
C1 C13 O4A C14A -177.4(5) . . . . ?
C2 C1 C9 C8 14.6(2) . . . . ?
C2 C1 C10 O1 127.6(3) . . . . ?
C2 C1 C10 O2 -52.5(3) . . . . ?
C2 C1 C13 O3 -45.9(7) . . . . ?
C2 C1 C13 O4 140.9(6) . . . . ?
C2 C1 C13 O3A -14.3(8) . . . . ?
C2 C1 C13 O4A 161.8(4) . . . . ?
C2 C3 C4 C5 -160.2(2) . . . . ?
C2 C3 C8 C7 166.32(19) . . . . ?
C2 C3 C8 C9 -7.0(3) . . . . ?
C2 C16 C17 C18 158.7(2) . . . . ?
C2 C16 C21 C20 -158.1(2) . . . . ?
C3 C2 C16 C17 -94.4(2) . . . . ?
C3 C2 C16 C21 69.5(2) . . . . ?
C3 C4 C5 C6 -5.0(3) . . . . ?
C3 C4 C5 C27 172.7(2) . . . . ?
C3 C8 C9 C1 -5.2(2) . . . . ?
C4 C3 C8 C7 0.2(3) . . . . ?
C4 C3 C8 C9 -173.1(2) . . . . ?
C4 C5 C6 C34 -177.5(5) . . . . ?
C4 C5 C6 C7 2.3(3) . . . . ?
C4 C5 C6 C34A 177.6(9) . . . . ?
C4 C5 C27 C26 -70.4(3) . . . . ?
C4 C5 C27 C28 57.4(3) . . . . ?
C5 C6 C34 C35 99.1(3) . . . . ?
C5 C6 C34 C39 -81.0(3) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C5 C6 C7 C41 176.9(2) . . . . ?
C5 C6 C34A C35A -84.0(6) . . . . ?
C5 C6 C34A C39A 95.8(6) . . . . ?
C5 C27 C28 C29 -118.1(3) . . . . ?
C5 C27 C28 C33 59.8(3) . . . . ?
C6 C5 C27 C26 107.2(3) . . . . ?
C6 C5 C27 C28 -124.9(2) . . . . ?
C6 C34 C35 C36 -179.64(17) . . . . ?
C6 C34 C39 C38 179.91(19) . . . . ?
C6 C7 C8 C3 -2.9(3) . . . . ?
C6 C7 C8 C9 169.2(2) . . . . ?
C6 C34A C35A C36A 179.90(18) . . . . ?
C6 C34A C39A C38A -179.8(2) . . . . ?
C34 C6 C7 C8 -178.6(5) . . . . ?
C34 C6 C7 C41 -3.3(5) . . . . ?
C34 C35 C36 C37 -0.4(3) . . . . ?
C34 C35 C36 C40 179.76(19) . . . . ?
C35 C34 C39 C38 -0.15(19) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C38 C39 C34 -0.1(3) . . . . ?
C39 C34 C35 C36 0.4(3) . . . . ?
C40 C36 C37 C38 180.0(2) . . . . ?
C7 C6 C34 C35 -80.7(3) . . . . ?
C7 C6 C34 C39 99.3(3) . . . . ?
C7 C6 C34A C35A 91.4(6) . . . . ?
C7 C6 C34A C39A -88.9(6) . . . . ?
C7 C8 C9 C1 -177.8(2) . . . . ?
C8 C3 C4 C5 3.8(3) . . . . ?
C9 C1 C2 C3 -18.2(2) . . . . ?
C9 C1 C2 C16 94.0(2) . . . . ?
C9 C1 C10 O1 7.4(4) . . . . ?
C9 C1 C10 O2 -172.66(19) . . . . ?
C9 C1 C13 O3 68.9(7) . . . . ?
C9 C1 C13 O4 -104.3(6) . . . . ?
C9 C1 C13 O3A 100.5(7) . . . . ?
C9 C1 C13 O4A -83.4(5) . . . . ?
C10 O2 C11 C12 -83.9(9) . . . . ?
C10 O2 C11A C12A 93(2) . . . . ?
C10 C1 C2 C3 -142.15(18) . . . . ?
C10 C1 C2 C16 -30.0(3) . . . . ?
C10 C1 C9 C8 138.56(19) . . . . ?
C10 C1 C13 O3 -168.3(7) . . . . ?
C10 C1 C13 O4 18.5(6) . . . . ?
C10 C1 C13 O3A -136.7(7) . . . . ?
C10 C1 C13 O4A 39.4(5) . . . . ?
C13 C1 C2 C3 98.4(2) . . . . ?
C13 C1 C2 C16 -149.44(19) . . . . ?
C13 C1 C9 C8 -101.6(2) . . . . ?
C13 C1 C10 O1 -112.8(3) . . . . ?
C13 C1 C10 O2 67.1(2) . . . . ?
C13 O4 C14 C15 -153.5(11) . . . . ?
C13 O4A C14A C15A 108.2(11) . . . . ?
O3 C13 O4 C14 9.5(12) . . . . ?
C16 C2 C3 C4 57.6(2) . . . . ?
C16 C2 C3 C8 -107.74(19) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C16 C21 C20 5.7(3) . . . . ?
C17 C18 C19 C20 7.0(4) . . . . ?
C17 C18 C19 C22 -168.3(3) . . . . ?
C18 C19 C20 C21 -7.1(4) . . . . ?
C18 C19 C22 C23 70.1(4) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
C19 C22 C23 C24 13.9(6) . . . . ?
C20 C19 C22 C23 -105.1(3) . . . . ?
C21 C16 C17 C18 -5.8(3) . . . . ?
C22 C19 C20 C21 168.1(3) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C23 C24 C25 C26 -173.5(3) . . . . ?
C24 C25 C26 C27 177.8(3) . . . . ?
C25 C26 C27 C5 11.9(4) . . . . ?
C25 C26 C27 C28 -114.2(3) . . . . ?
C26 C27 C28 C29 10.1(3) . . . . ?
C26 C27 C28 C33 -172.1(3) . . . . ?
C27 C5 C6 C34 4.9(6) . . . . ?
C27 C5 C6 C7 -175.3(2) . . . . ?
C27 C5 C6 C34A 0.0(9) . . . . ?
C27 C28 C29 C30 178.0(3) . . . . ?
C27 C28 C33 C32 -178.0(3) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C28 C33 C32 0.0(5) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C30 C31 C32 C33 -0.6(6) . . . . ?
C31 C32 C33 C28 0.3(6) . . . . ?
C33 C28 C29 C30 0.2(4) . . . . ?
C41 C7 C8 C3 -178.13(19) . . . . ?
C41 C7 C8 C9 -6.0(3) . . . . ?
C42 C43 C44 C45 -178.7(2) . . . . ?
C42 C43 C48 C47 177.5(3) . . . . ?
C43 C44 C45 C46 1.7(4) . . . . ?
C43 C44 C45 C49 -177.9(3) . . . . ?
C44 C43 C48 C47 -1.3(4) . . . . ?
C44 C45 C46 C47 -2.4(4) . . . . ?
C45 C46 C47 C48 1.3(5) . . . . ?
C46 C47 C48 C43 0.6(5) . . . . ?
C48 C43 C44 C45 0.2(4) . . . . ?
C49 C45 C46 C47 177.2(3) . . . . ?
O3A C13 O4A C14A -1.2(10) . . . . ?
C11A O2 C10 O1 13.3(9) . . . . ?
C11A O2 C10 C1 -166.6(9) . . . . ?
C34A C6 C7 C8 -173.7(9) . . . . ?
C34A C6 C7 C41 1.6(9) . . . . ?
C34A C35A C36A C37A -0.1(2) . . . . ?
C34A C35A C36A C40A 179.9(2) . . . . ?
C35A C34A C39A C38A -0.1(3) . . . . ?
C35A C36A C37A C38A 0.0(3) . . . . ?
C36A C37A C38A C39A 0.0(4) . . . . ?
C37A C38A C39A C34A 0.0(4) . . . . ?
C39A C34A C35A C36A 0.1(3) . . . . ?
C40A C36A C37A C38A -180.0(3) . . . . ?

_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_20241209b
_database_code_depnum_ccdc_archive 'CCDC 2467462'
loop_
_audit_author_name
_audit_author_address
'Zhongwei Xu'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H44 O4'
_chemical_formula_sum            'C49 H44 O4'
_chemical_formula_weight         696.84
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9135(3)
_cell_length_b                   20.7059(6)
_cell_length_c                   18.8664(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.962(2)
_cell_angle_gamma                90
_cell_volume                     3867.49(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9017
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      71.011
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1391 before and 0.1032 after correction.
The Ratio of minimum to maximum transmission is 0.5395.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.199
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.770
_diffrn_reflns_theta_min         4.466
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5025
_reflns_number_total             7647
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.1103
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2941
_refine_ls_wR_factor_ref         0.3330
_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
2.a Ternary CH refined with riding coordinates:
 C2(H2), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C22(H22A,H22B), C11(H11A,H11B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C25(H25), C17(H17), C35(H35), C26(H26), C21(H21), C18(H18), C20(H20),
 C39(H39), C24(H24), C29(H29), C23(H23), C36(H36), C33(H33), C38(H38), C48(H48),
  C30(H30), C31(H31), C32(H32), C47(H47), C45(H45), C44(H44)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C49(H49A,H49B,
 H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.0615(2) 0.30321(11) 0.31275(11) 0.0899(6) Uani 1 1 d . . . . .
O1 O -0.0076(2) 0.39291(12) 0.36737(12) 0.0993(7) Uani 1 1 d . . . . .
O4 O -0.1156(2) 0.24941(11) 0.42142(14) 0.0991(7) Uani 1 1 d . . . . .
O3 O 0.0662(3) 0.18854(13) 0.44756(18) 0.1186(9) Uani 1 1 d . . . . .
C34 C 0.3797(3) 0.36701(14) 0.72727(15) 0.0746(7) Uani 1 1 d . . . . .
C6 C 0.3474(3) 0.34110(13) 0.65463(15) 0.0732(7) Uani 1 1 d . . . . .
C7 C 0.2171(3) 0.35151(14) 0.62266(15) 0.0736(7) Uani 1 1 d . . . . .
C5 C 0.4438(3) 0.30622(14) 0.61749(15) 0.0745(7) Uani 1 1 d . . . . .
C3 C 0.2842(3) 0.29505(13) 0.51790(14) 0.0721(7) Uani 1 1 d . . . . .
C1 C 0.0916(3) 0.30481(14) 0.43670(15) 0.0750(7) Uani 1 1 d . . . . .
C16 C 0.3427(3) 0.33989(14) 0.40806(15) 0.0750(7) Uani 1 1 d . . . . .
C4 C 0.4088(3) 0.28217(14) 0.55057(15) 0.0750(7) Uani 1 1 d . . . . .
H4 H 0.470277 0.256936 0.527331 0.090 Uiso 1 1 calc R U . . .
C2 C 0.2469(3) 0.29132(14) 0.43968(14) 0.0746(7) Uani 1 1 d . . . . .
H2 H 0.264524 0.247850 0.421817 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1868(3) 0.32877(13) 0.55389(14) 0.0729(7) Uani 1 1 d . . . . .
C28 C 0.6336(3) 0.22832(16) 0.64368(16) 0.0811(8) Uani 1 1 d . . . . .
C9 C 0.0639(3) 0.34193(15) 0.50598(16) 0.0783(7) Uani 1 1 d . . . . .
H9A H 0.053715 0.387828 0.496889 0.094 Uiso 1 1 calc R U . . .
H9B H -0.017126 0.325949 0.526751 0.094 Uiso 1 1 calc R U . . .
C27 C 0.5886(3) 0.29838(14) 0.64647(16) 0.0788(7) Uani 1 1 d . . . . .
H27 H 0.589134 0.309952 0.696849 0.095 Uiso 1 1 calc R U . . .
C41 C 0.1206(3) 0.38860(15) 0.65962(15) 0.0780(7) Uani 1 1 d . . . . .
C10 C 0.0421(3) 0.33996(15) 0.36946(16) 0.0808(8) Uani 1 1 d . . . . .
C25 C 0.6653(3) 0.37993(15) 0.55456(17) 0.0820(8) Uani 1 1 d . . . . .
H25 H 0.583049 0.377274 0.528652 0.098 Uiso 1 1 calc R U . . .
C13 C 0.0158(3) 0.24017(16) 0.43586(17) 0.0835(8) Uani 1 1 d . . . . .
C17 C 0.3312(3) 0.40563(15) 0.42133(17) 0.0810(8) Uani 1 1 d . . . . .
H17 H 0.249099 0.422600 0.434210 0.097 Uiso 1 1 calc R U . . .
C35 C 0.4698(3) 0.41772(15) 0.73826(16) 0.0844(8) Uani 1 1 d . . . . .
H35 H 0.510926 0.435906 0.699805 0.101 Uiso 1 1 calc R U . . .
C26 C 0.6849(3) 0.34426(15) 0.61300(17) 0.0825(8) Uani 1 1 d . . . . .
H26 H 0.769465 0.348207 0.636311 0.099 Uiso 1 1 calc R U . . .
C21 C 0.4627(3) 0.31763(16) 0.38274(17) 0.0846(8) Uani 1 1 d . . . . .
H21 H 0.469387 0.274740 0.368698 0.101 Uiso 1 1 calc R U . . .
C18 C 0.4425(3) 0.44634(16) 0.41537(16) 0.0851(8) Uani 1 1 d . . . . .
H18 H 0.433196 0.490338 0.423748 0.102 Uiso 1 1 calc R U . . .
C19 C 0.5658(3) 0.42247(17) 0.39731(17) 0.0856(8) Uani 1 1 d . . . . .
C42 C 0.0476(3) 0.42080(16) 0.69460(17) 0.0850(8) Uani 1 1 d . . . . .
C37 C 0.4403(4) 0.41598(17) 0.86390(17) 0.0933(9) Uani 1 1 d . . . . .
C20 C 0.5734(3) 0.35818(17) 0.37793(17) 0.0901(9) Uani 1 1 d . . . . .
H20 H 0.653512 0.341960 0.361509 0.108 Uiso 1 1 calc R U . . .
C39 C 0.3191(4) 0.34248(16) 0.78558(17) 0.0935(9) Uani 1 1 d . . . . .
H39 H 0.256935 0.309009 0.779783 0.112 Uiso 1 1 calc R U . . .
C24 C 0.7697(3) 0.42302(15) 0.53030(18) 0.0862(8) Uani 1 1 d . . . . .
H24 H 0.843179 0.428101 0.562502 0.103 Uiso 1 1 calc R U . . .
C43 C -0.0269(3) 0.45790(17) 0.74305(18) 0.0895(9) Uani 1 1 d . . . . .
C29 C 0.7214(4) 0.20479(17) 0.59550(19) 0.0964(9) Uani 1 1 d . . . . .
H29 H 0.755967 0.232802 0.562459 0.116 Uiso 1 1 calc R U . . .
C23 C 0.7792(3) 0.45694(16) 0.46949(18) 0.0883(9) Uani 1 1 d . . . . .
H23 H 0.858040 0.481193 0.468539 0.106 Uiso 1 1 calc R U . . .
C36 C 0.4990(4) 0.44138(18) 0.80553(18) 0.0984(10) Uani 1 1 d . . . . .
H36 H 0.559864 0.475360 0.811655 0.118 Uiso 1 1 calc R U . . .
C33 C 0.5834(4) 0.18427(18) 0.6919(2) 0.1009(10) Uani 1 1 d . . . . .
H33 H 0.523972 0.198543 0.725085 0.121 Uiso 1 1 calc R U . . .
C38 C 0.3497(4) 0.36715(18) 0.85287(17) 0.1014(11) Uani 1 1 d . . . . .
H38 H 0.307237 0.349901 0.891404 0.122 Uiso 1 1 calc R U . . .
C48 C -0.1403(3) 0.49357(18) 0.7219(2) 0.1007(10) Uani 1 1 d . . . . .
H48 H -0.171719 0.492776 0.674617 0.121 Uiso 1 1 calc R U . . .
C22 C 0.6903(3) 0.46385(18) 0.4035(2) 0.0970(10) Uani 1 1 d . . . . .
H22A H 0.744102 0.454574 0.363216 0.116 Uiso 1 1 calc R U . . .
H22B H 0.662295 0.508656 0.399578 0.116 Uiso 1 1 calc R U . . .
C11 C 0.0056(4) 0.32679(18) 0.24472(18) 0.0992(10) Uani 1 1 d . . . . .
H11A H 0.031133 0.371490 0.237817 0.119 Uiso 1 1 calc R U . . .
H11B H -0.092196 0.323996 0.242711 0.119 Uiso 1 1 calc R U . . .
C30 C 0.7587(5) 0.1411(2) 0.5952(2) 0.1151(13) Uani 1 1 d . . . . .
H30 H 0.819194 0.126695 0.562598 0.138 Uiso 1 1 calc R U . . .
C31 C 0.7072(5) 0.0979(2) 0.6430(3) 0.1206(14) Uani 1 1 d . . . . .
H31 H 0.731307 0.054476 0.642448 0.145 Uiso 1 1 calc R U . . .
C32 C 0.6199(5) 0.1207(2) 0.6912(3) 0.1173(13) Uani 1 1 d . . . . .
H32 H 0.584912 0.092394 0.723876 0.141 Uiso 1 1 calc R U . . .
C46 C -0.1654(5) 0.5322(2) 0.8405(3) 0.1253(15) Uani 1 1 d . . . . .
C47 C -0.2074(4) 0.5303(2) 0.7701(2) 0.1167(13) Uani 1 1 d . . . . .
H47 H -0.282574 0.554180 0.754486 0.140 Uiso 1 1 calc R U . . .
C14 C -0.1999(4) 0.1939(2) 0.4057(2) 0.1152(13) Uani 1 1 d . . . . .
H14A H -0.286998 0.199742 0.425987 0.138 Uiso 1 1 calc R U . . .
H14B H -0.158052 0.155563 0.426554 0.138 Uiso 1 1 calc R U . . .
C45 C -0.0543(5) 0.4962(3) 0.8623(2) 0.1361(17) Uani 1 1 d . . . . .
H45 H -0.025832 0.496370 0.910064 0.163 Uiso 1 1 calc R U . . .
C40 C 0.4747(6) 0.4416(2) 0.9377(2) 0.1401(18) Uani 1 1 d . . . . .
H40A H 0.558289 0.464976 0.937833 0.210 Uiso 1 1 calc R U . . .
H40B H 0.483501 0.406162 0.970412 0.210 Uiso 1 1 calc R U . . .
H40C H 0.404019 0.469861 0.951595 0.210 Uiso 1 1 calc R U . . .
C44 C 0.0166(4) 0.4596(2) 0.8149(2) 0.1202(14) Uani 1 1 d . . . . .
H44 H 0.092477 0.436274 0.830785 0.144 Uiso 1 1 calc R U . . .
C15 C -0.2187(5) 0.1856(2) 0.3275(3) 0.1396(18) Uani 1 1 d . . . . .
H15A H -0.247510 0.225782 0.306303 0.209 Uiso 1 1 calc R U . . .
H15B H -0.286031 0.153153 0.317174 0.209 Uiso 1 1 calc R U . . .
H15C H -0.134876 0.172570 0.308680 0.209 Uiso 1 1 calc R U . . .
C12 C 0.0615(6) 0.2854(3) 0.1895(2) 0.1361(17) Uani 1 1 d . . . . .
H12A H 0.024659 0.298406 0.143648 0.204 Uiso 1 1 calc R U . . .
H12B H 0.038202 0.241184 0.197959 0.204 Uiso 1 1 calc R U . . .
H12C H 0.158042 0.289796 0.191042 0.204 Uiso 1 1 calc R U . . .
C49 C -0.2406(6) 0.5732(3) 0.8922(3) 0.172(3) Uani 1 1 d . . . . .
H49A H -0.278454 0.610225 0.867882 0.258 Uiso 1 1 calc R U . . .
H49B H -0.179200 0.587098 0.930138 0.258 Uiso 1 1 calc R U . . .
H49C H -0.311783 0.548135 0.911193 0.258 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
O2 C10 1.335(4) . ?
O2 C11 1.456(4) . ?
O1 C10 1.202(4) . ?
O4 C13 1.331(4) . ?
O4 C14 1.443(4) . ?
O3 C13 1.196(4) . ?
C34 C6 1.491(4) . ?
C34 C35 1.387(4) . ?
C34 C39 1.377(4) . ?
C6 C7 1.413(4) . ?
C6 C5 1.412(4) . ?
C7 C8 1.398(4) . ?
C7 C41 1.436(4) . ?
C5 C4 1.385(4) . ?
C5 C27 1.519(4) . ?
C3 C4 1.377(4) . ?
C3 C2 1.505(4) . ?
C3 C8 1.396(4) . ?
C1 C2 1.562(4) . ?
C1 C9 1.553(4) . ?
C1 C10 1.522(4) . ?
C1 C13 1.535(4) . ?
C16 C2 1.526(4) . ?
C16 C17 1.390(4) . ?
C16 C21 1.384(4) . ?
C4 H4 0.9300 . ?
C2 H2 0.9800 . ?
C8 C9 1.504(4) . ?
C28 C27 1.519(4) . ?
C28 C29 1.379(4) . ?
C28 C33 1.398(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C26 1.508(4) . ?
C41 C42 1.205(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.333(4) . ?
C25 C24 1.458(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.398(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(4) . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.388(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(4) . ?
C19 C20 1.383(5) . ?
C19 C22 1.502(5) . ?
C42 C43 1.428(4) . ?
C37 C36 1.376(5) . ?
C37 C38 1.362(5) . ?
C37 C40 1.511(5) . ?
C20 H20 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.387(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.353(4) . ?
C43 C48 1.387(5) . ?
C43 C44 1.401(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.495(4) . ?
C36 H36 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.366(5) . ?
C38 H38 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.381(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.479(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(6) . ?
C32 H32 0.9300 . ?
C46 C47 1.372(7) . ?
C46 C45 1.374(7) . ?
C46 C49 1.517(6) . ?
C47 H47 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.486(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.392(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C44 H44 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 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
C10 O2 C11 116.9(3) . . ?
C13 O4 C14 118.6(3) . . ?
C35 C34 C6 121.0(3) . . ?
C39 C34 C6 121.3(3) . . ?
C39 C34 C35 117.6(3) . . ?
C7 C6 C34 119.0(2) . . ?
C5 C6 C34 121.4(2) . . ?
C5 C6 C7 119.5(2) . . ?
C6 C7 C41 119.5(3) . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 C41 120.9(2) . . ?
C6 C5 C27 121.8(2) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C27 118.5(3) . . ?
C4 C3 C2 126.8(2) . . ?
C4 C3 C8 120.4(3) . . ?
C8 C3 C2 111.2(2) . . ?
C9 C1 C2 106.0(2) . . ?
C10 C1 C2 113.0(2) . . ?
C10 C1 C9 113.7(2) . . ?
C10 C1 C13 105.8(2) . . ?
C13 C1 C2 109.0(2) . . ?
C13 C1 C9 109.4(2) . . ?
C17 C16 C2 121.1(2) . . ?
C21 C16 C2 118.6(3) . . ?
C21 C16 C17 117.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C3 C2 C1 102.6(2) . . ?
C3 C2 C16 102.9(2) . . ?
C3 C2 H2 110.2 . . ?
C1 C2 H2 110.2 . . ?
C16 C2 C1 120.0(2) . . ?
C16 C2 H2 110.2 . . ?
C7 C8 C9 128.7(2) . . ?
C3 C8 C7 119.9(2) . . ?
C3 C8 C9 110.9(2) . . ?
C29 C28 C27 123.8(3) . . ?
C29 C28 C33 117.1(3) . . ?
C33 C28 C27 119.1(3) . . ?
C1 C9 H9A 110.9 . . ?
C1 C9 H9B 110.9 . . ?
C8 C9 C1 104.1(2) . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 109.0 . . ?
C5 C27 C28 111.3(2) . . ?
C5 C27 H27 106.3 . . ?
C28 C27 H27 106.3 . . ?
C26 C27 C5 112.9(2) . . ?
C26 C27 C28 113.2(2) . . ?
C26 C27 H27 106.3 . . ?
C42 C41 C7 174.8(3) . . ?
O2 C10 C1 110.0(3) . . ?
O1 C10 O2 124.7(3) . . ?
O1 C10 C1 125.3(3) . . ?
C26 C25 H25 119.2 . . ?
C26 C25 C24 121.5(3) . . ?
C24 C25 H25 119.2 . . ?
O4 C13 C1 110.5(3) . . ?
O3 C13 O4 124.2(3) . . ?
O3 C13 C1 125.3(3) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C27 C26 H26 115.6 . . ?
C25 C26 C27 128.8(3) . . ?
C25 C26 H26 115.6 . . ?
C16 C21 H21 119.4 . . ?
C16 C21 C20 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 C22 120.8(3) . . ?
C20 C19 C22 120.9(3) . . ?
C41 C42 C43 173.0(4) . . ?
C36 C37 C40 121.2(3) . . ?
C38 C37 C36 117.7(3) . . ?
C38 C37 C40 121.1(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C34 C39 H39 119.6 . . ?
C34 C39 C38 120.7(3) . . ?
C38 C39 H39 119.6 . . ?
C25 C24 H24 114.1 . . ?
C23 C24 C25 131.7(3) . . ?
C23 C24 H24 114.1 . . ?
C48 C43 C42 122.7(3) . . ?
C48 C43 C44 118.0(3) . . ?
C44 C43 C42 119.3(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29 119.2 . . ?
C24 C23 H23 113.1 . . ?
C24 C23 C22 133.8(3) . . ?
C22 C23 H23 113.1 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C28 C33 H33 119.3 . . ?
C32 C33 C28 121.3(4) . . ?
C32 C33 H33 119.3 . . ?
C37 C38 C39 121.7(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 121.0(4) . . ?
C47 C48 H48 119.5 . . ?
C19 C22 H22A 108.0 . . ?
C19 C22 H22B 108.0 . . ?
C23 C22 C19 117.2(3) . . ?
C23 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
O2 C11 H11A 110.4 . . ?
O2 C11 H11B 110.4 . . ?
O2 C11 C12 106.7(3) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C47 C46 C45 118.2(4) . . ?
C47 C46 C49 120.2(5) . . ?
C45 C46 C49 121.6(5) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 C48 121.4(4) . . ?
C46 C47 H47 119.3 . . ?
O4 C14 H14A 109.7 . . ?
O4 C14 H14B 109.7 . . ?
O4 C14 C15 109.8(3) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C46 C45 H45 119.1 . . ?
C46 C45 C44 121.8(4) . . ?
C44 C45 H45 119.1 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 C6 C7 C8 178.5(3) . . . . ?
C34 C6 C7 C41 2.2(4) . . . . ?
C34 C6 C5 C4 179.0(3) . . . . ?
C34 C6 C5 C27 -5.6(4) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C34 C39 C38 C37 -0.2(6) . . . . ?
C6 C34 C35 C36 180.0(3) . . . . ?
C6 C34 C39 C38 -179.8(3) . . . . ?
C6 C7 C8 C3 1.2(4) . . . . ?
C6 C7 C8 C9 -170.6(3) . . . . ?
C6 C5 C4 C3 4.0(5) . . . . ?
C6 C5 C27 C28 131.2(3) . . . . ?
C6 C5 C27 C26 -100.3(3) . . . . ?
C7 C6 C5 C4 -0.6(4) . . . . ?
C7 C6 C5 C27 174.8(3) . . . . ?
C7 C8 C9 C1 178.5(3) . . . . ?
C5 C6 C7 C8 -1.9(4) . . . . ?
C5 C6 C7 C41 -178.2(3) . . . . ?
C5 C27 C26 C25 -14.2(5) . . . . ?
C3 C8 C9 C1 6.1(3) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C16 C21 C20 C19 -1.1(5) . . . . ?
C4 C5 C27 C28 -53.4(4) . . . . ?
C4 C5 C27 C26 75.2(3) . . . . ?
C4 C3 C2 C1 175.0(3) . . . . ?
C4 C3 C2 C16 -59.8(4) . . . . ?
C4 C3 C8 C7 2.1(4) . . . . ?
C4 C3 C8 C9 175.3(3) . . . . ?
C2 C3 C4 C5 159.2(3) . . . . ?
C2 C3 C8 C7 -164.1(3) . . . . ?
C2 C3 C8 C9 9.1(3) . . . . ?
C2 C1 C9 C8 -18.0(3) . . . . ?
C2 C1 C10 O2 63.3(3) . . . . ?
C2 C1 C10 O1 -117.0(3) . . . . ?
C2 C1 C13 O4 -169.6(2) . . . . ?
C2 C1 C13 O3 11.5(5) . . . . ?
C2 C16 C17 C18 156.6(3) . . . . ?
C2 C16 C21 C20 -156.0(3) . . . . ?
C8 C3 C4 C5 -4.7(5) . . . . ?
C8 C3 C2 C1 -19.9(3) . . . . ?
C8 C3 C2 C16 105.3(3) . . . . ?
C28 C27 C26 C25 113.4(3) . . . . ?
C28 C29 C30 C31 1.0(6) . . . . ?
C28 C33 C32 C31 0.0(6) . . . . ?
C9 C1 C2 C3 22.7(3) . . . . ?
C9 C1 C2 C16 -90.4(3) . . . . ?
C9 C1 C10 O2 -175.9(2) . . . . ?
C9 C1 C10 O1 3.8(4) . . . . ?
C9 C1 C13 O4 75.0(3) . . . . ?
C9 C1 C13 O3 -104.0(4) . . . . ?
C27 C5 C4 C3 -171.6(3) . . . . ?
C27 C28 C29 C30 -180.0(3) . . . . ?
C27 C28 C33 C32 179.5(3) . . . . ?
C41 C7 C8 C3 177.4(3) . . . . ?
C41 C7 C8 C9 5.6(5) . . . . ?
C10 O2 C11 C12 169.3(3) . . . . ?
C10 C1 C2 C3 147.8(2) . . . . ?
C10 C1 C2 C16 34.7(3) . . . . ?
C10 C1 C9 C8 -142.7(2) . . . . ?
C10 C1 C13 O4 -47.9(3) . . . . ?
C10 C1 C13 O3 133.2(4) . . . . ?
C25 C24 C23 C22 -0.7(6) . . . . ?
C13 O4 C14 C15 -96.7(4) . . . . ?
C13 C1 C2 C3 -94.9(3) . . . . ?
C13 C1 C2 C16 151.9(2) . . . . ?
C13 C1 C9 C8 99.4(3) . . . . ?
C13 C1 C10 O2 -55.8(3) . . . . ?
C13 C1 C10 O1 123.9(3) . . . . ?
C17 C16 C2 C3 -67.2(3) . . . . ?
C17 C16 C2 C1 45.8(4) . . . . ?
C17 C16 C21 C20 6.8(5) . . . . ?
C17 C18 C19 C20 6.6(5) . . . . ?
C17 C18 C19 C22 -169.1(3) . . . . ?
C35 C34 C6 C7 -110.8(3) . . . . ?
C35 C34 C6 C5 69.6(4) . . . . ?
C35 C34 C39 C38 -1.2(5) . . . . ?
C26 C25 C24 C23 170.6(3) . . . . ?
C21 C16 C2 C3 95.1(3) . . . . ?
C21 C16 C2 C1 -151.9(3) . . . . ?
C21 C16 C17 C18 -5.8(4) . . . . ?
C18 C19 C20 C21 -5.7(5) . . . . ?
C18 C19 C22 C23 96.5(4) . . . . ?
C42 C43 C48 C47 -178.2(3) . . . . ?
C42 C43 C44 C45 179.2(4) . . . . ?
C20 C19 C22 C23 -79.1(4) . . . . ?
C39 C34 C6 C7 67.8(4) . . . . ?
C39 C34 C6 C5 -111.8(4) . . . . ?
C39 C34 C35 C36 1.3(5) . . . . ?
C24 C25 C26 C27 178.8(3) . . . . ?
C24 C23 C22 C19 -4.8(6) . . . . ?
C43 C48 C47 C46 -0.8(6) . . . . ?
C29 C28 C27 C5 106.1(3) . . . . ?
C29 C28 C27 C26 -22.3(4) . . . . ?
C29 C28 C33 C32 0.0(5) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C36 C37 C38 C39 1.5(6) . . . . ?
C33 C28 C27 C5 -73.3(4) . . . . ?
C33 C28 C27 C26 158.3(3) . . . . ?
C33 C28 C29 C30 -0.5(5) . . . . ?
C38 C37 C36 C35 -1.3(6) . . . . ?
C48 C43 C44 C45 0.2(6) . . . . ?
C22 C19 C20 C21 170.1(3) . . . . ?
C11 O2 C10 O1 -6.5(5) . . . . ?
C11 O2 C10 C1 173.3(3) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C46 C45 C44 C43 -1.2(7) . . . . ?
C47 C46 C45 C44 1.3(7) . . . . ?
C14 O4 C13 O3 -12.1(5) . . . . ?
C14 O4 C13 C1 169.0(3) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C40 C37 C36 C35 179.0(4) . . . . ?
C40 C37 C38 C39 -178.9(4) . . . . ?
C44 C43 C48 C47 0.8(6) . . . . ?
C49 C46 C47 C48 179.7(4) . . . . ?
C49 C46 C45 C44 -178.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
