# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp64_c112dbasingletry2
_database_code_depnum_ccdc_archive 'CCDC 2069905'
loop_
_audit_author_name
_audit_author_address
'Takashi Takeda'
;Tohoku University
Japan
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.04.12 svn.r67f51adf for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 O12, C7 H8'
_chemical_formula_sum            'C79 H56 O12'
_chemical_formula_weight         1197.23
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.3648(9)
_cell_length_b                   9.5584(4)
_cell_length_c                   25.8540(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.315(7)
_cell_angle_gamma                90
_cell_volume                     6004.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24838
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.10
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2504
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61595
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4912
_reflns_number_total             9541
_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       'RAPID AUTO ver. 3.1.2 (Rigaku)'
_computing_data_collection       'RAPID AUTO ver. 3.1.2 (Rigaku)'
_computing_data_reduction        'RAPID AUTO ver. 3.1.2 (Rigaku)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         9541
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0973
_refine_ls_restrained_S_all      1.022
_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)+(0.1101P)²+18.4875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.3107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H76A,H76B,H76C} of C76, {H86A,H86B,H86C} of C86, {H81A,
  H81B,H81C} of C81, {H80A,H80B,H80C} of C80, {H85A,H85B,H85C} of C85, {H74A,
  H74B,H74C} of C74
 At 1.5 times of:
  {H1A,H1B,H1C} of C1
2. Restrained distances
 C21-C43 \\sim C21-C43A
 with sigma of 0.02
 C71-C5B \\sim C71A-C5C
 with sigma of 0.04
 C53-C61 \\sim C53A-C61A
 with sigma of 0.04
 C43-C53 \\sim C43A-C53A
 with sigma of 0.02
 O12B-H1A \\sim O12C-H1AA
 with sigma of 0.04
 C43-C61 \\sim C43A-C61A
 with sigma of 0.02
 C61-H75 \\sim C61A-H75A
 with sigma of 0.04
 C53-H53 \\sim C53A-H53A
 with sigma of 0.02
 C77-O1B \\sim C77A-O1C
 with sigma of 0.04
 C53-C71 \\sim C53A-C71A
 with sigma of 0.02
 H1A-H1C \\sim H1AA-H1AC
 with sigma of 0.04
 C61-H61 \\sim C61A-H61A
 with sigma of 0.02
 C53-C77 \\sim C53A-C77A
 with sigma of 0.04
 C61-C75 \\sim C61A-C75A
 with sigma of 0.02
 H61-C75 \\sim H61A-C75A
 with sigma of 0.04
 C71-H71 \\sim C71A-H71A
 with sigma of 0.02
 C75-C5B \\sim C75A-C5C
 with sigma of 0.04
 C71-C77 \\sim C71A-C77A
 with sigma of 0.02
 O1B-O12B \\sim O1C-O12C
 with sigma of 0.04
 C75-H75 \\sim C75A-H75A
 with sigma of 0.02
 O12B-H1C \\sim O12C-H1AC
 with sigma of 0.04
 C75-C77 \\sim C75A-C77A
 with sigma of 0.02
 C43-C75 \\sim C43A-C75A
 with sigma of 0.04
 C77-C5B \\sim C77A-C5C
 with sigma of 0.02
 C53-H71 \\sim C53A-H71A
 with sigma of 0.04
 O1B-C5B \\sim O1C-C5C
 with sigma of 0.02
 H53-C71 \\sim H53A-C71A
 with sigma of 0.04
 C5B-O12B \\sim C5C-O12C
 with sigma of 0.02
 C61-C77 \\sim C61A-C77A
 with sigma of 0.04
 O12B-C1 \\sim O12C-C1A
 with sigma of 0.02
 C71-C75 \\sim C71A-C75A
 with sigma of 0.04
 C1-H1A \\sim C1A-H1AA
 with sigma of 0.02
 H71-C77 \\sim H71A-C77A
 with sigma of 0.04
 C1-H1B \\sim C1A-H1AB
 with sigma of 0.02
 H75-C77 \\sim H75A-C77A
 with sigma of 0.04
 C1-H1C \\sim C1A-H1AC
 with sigma of 0.02
 C77-O12B \\sim C77A-O12C
 with sigma of 0.04
 C21-C53 \\sim C21-C53A
 with sigma of 0.04
 C5B-C1 \\sim C5C-C1A
 with sigma of 0.04
 C21-C61 \\sim C21-C61A
 with sigma of 0.04
 O12B-H1B \\sim O12C-H1AB
 with sigma of 0.04
 C43-H53 \\sim C43A-H53A
 with sigma of 0.04
 H1A-H1B \\sim H1AA-H1AB
 with sigma of 0.04
 C43-H61 \\sim C43A-H61A
 with sigma of 0.04
 H1B-H1C \\sim H1AB-H1AC
 with sigma of 0.04
 C43-C71 \\sim C43A-C71A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C21, C53A, C61A, C71A, C75A, C77A, O1C, C5C, O12C, C1A, C43A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C53, C61, C71, C75, C77, O1B, C5B, O12B, C1, C43, C21
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(C53A)=Sof(H53A)=Sof(C61A)=Sof(H61A)=Sof(C71A)=Sof(H71A)=Sof(C75A)=
 Sof(H75A)=Sof(C77A)=Sof(O1C)=Sof(C5C)=Sof(O12C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C43A)=1-FVAR(1)
 Sof(C43)=Sof(C53)=Sof(H53)=Sof(C61)=Sof(H61)=Sof(C71)=Sof(H71)=Sof(C75)=
 Sof(H75)=Sof(C77)=Sof(O1B)=Sof(C5B)=Sof(O12B)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=FVAR(1)
5.a Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C26(H26), C31(H31), C33(H33), C34(H34), C35(H35),
 C40(H40), C41(H41), C45(H45), C49(H49), C51(H51), C53(H53), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
 C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C75(H75), C78(H78),
  C82(H82), C84(H84), C87(H87), C88(H88), C89(H89)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O9 O 0.17183(18) 0.4094(5) 0.15341(17) 0.0552(12) Uani 1 1 d . . . . .
O2 O 0.89289(18) 1.0742(5) 0.53875(17) 0.0562(12) Uani 1 1 d . . . . .
O3 O 0.17708(18) 0.6416(5) 0.14124(18) 0.0593(13) Uani 1 1 d . . . . .
O4 O 0.44326(19) 0.7804(5) 0.04009(18) 0.0601(13) Uani 1 1 d . . . . .
O5 O 0.4770(2) 0.9770(5) 0.07760(18) 0.0589(13) Uani 1 1 d . . . . .
O6 O 0.15604(19) -0.2428(6) 0.61733(18) 0.0650(14) Uani 1 1 d . . . . .
O7 O 0.9062(2) 1.0118(5) 0.4564(2) 0.0691(15) Uani 1 1 d . . . . .
O8 O 0.1603(2) -0.3400(6) 0.5389(2) 0.0731(15) Uani 1 1 d . . . . .
O10 O 0.3970(3) -0.1667(7) 0.8279(2) 0.096(2) Uani 1 1 d . . . . .
O11 O 0.4221(3) -0.3644(6) 0.7884(2) 0.0906(18) Uani 1 1 d . . . . .
C12 C 0.4488(3) 0.5792(6) 0.2775(2) 0.0436(16) Uani 1 1 d . . . . .
C13 C 0.5760(3) 0.5016(7) 0.4317(2) 0.0456(16) Uani 1 1 d . . . . .
C14 C 0.4442(2) 0.3331(7) 0.4135(3) 0.0454(16) Uani 1 1 d . . . . .
C15 C 0.3193(2) 0.3937(7) 0.2407(2) 0.0461(16) Uani 1 1 d . . . . .
H15 H 0.332458 0.306596 0.254260 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4000(3) 0.5074(7) 0.2878(3) 0.0472(17) Uani 1 1 d . . . . .
C17 C 0.5689(3) 0.3301(7) 0.5224(2) 0.0465(16) Uani 1 1 d . . . . .
C18 C 0.3890(3) 0.1073(7) 0.5056(2) 0.0461(16) Uani 1 1 d . . . . .
H18 H 0.360302 0.103736 0.478684 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4373(3) 0.1796(7) 0.4973(2) 0.0430(15) Uani 1 1 d . . . . .
C20 C 0.1971(3) 0.5313(8) 0.1586(3) 0.0476(17) Uani 1 1 d . . . . .
C21 C 0.7062(3) 0.5022(7) 0.5503(2) 0.0452(12) Uani 1 1 d D . . . .
C22 C 0.6201(3) 0.5005(7) 0.4718(2) 0.0447(16) Uani 1 1 d . . . . .
C23 C 0.4549(2) 0.6489(7) 0.2267(2) 0.0439(16) Uani 1 1 d . . . . .
C24 C 0.3818(3) 0.0404(7) 0.5525(2) 0.0452(16) Uani 1 1 d . . . . .
C25 C 0.4806(2) 0.1834(7) 0.5361(2) 0.0438(16) Uani 1 1 d . . . . .
C26 C 0.4007(3) 0.4279(7) 0.3332(2) 0.0475(16) Uani 1 1 d . . . . .
H26 H 0.368533 0.376766 0.339939 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4250(3) 0.0461(7) 0.5922(2) 0.0444(16) Uani 1 1 d . . . . .
C28 C 0.5389(3) 0.5027(7) 0.3982(3) 0.0468(16) Uani 1 1 d . . . . .
C29 C 0.4457(3) 0.4201(7) 0.3687(2) 0.0446(16) Uani 1 1 d . . . . .
C30 C 0.3286(3) -0.0338(7) 0.5592(2) 0.0457(16) Uani 1 1 d . . . . .
C31 C 0.7677(2) 0.7858(7) 0.5476(3) 0.0452(16) Uani 1 1 d . . . . .
H31 H 0.750275 0.774909 0.578976 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4731(3) 0.1153(7) 0.5834(2) 0.0465(16) Uani 1 1 d . . . . .
H33 H 0.502066 0.117016 0.610098 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6648(3) 0.5893(7) 0.4696(2) 0.0453(16) Uani 1 1 d . . . . .
H34 H 0.666364 0.648996 0.440322 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2803(3) 0.6435(8) 0.2004(2) 0.0495(17) Uani 1 1 d . . . . .
H35 H 0.267424 0.729752 0.185850 0.059 Uiso 1 1 calc R U . . .
C36 C 0.7514(3) 0.7021(7) 0.5050(3) 0.0471(16) Uani 1 1 d . . . . .
C37 C 0.7075(3) 0.5947(7) 0.5085(2) 0.0472(16) Uani 1 1 d . . . . .
C38 C 0.4416(3) 0.2603(7) 0.4503(3) 0.0487(17) Uani 1 1 d . . . . .
C39 C 0.4614(3) 0.8572(9) 0.0811(3) 0.0519(18) Uani 1 1 d . . . . .
C40 C 0.4425(3) 0.6430(7) 0.1332(3) 0.0494(17) Uani 1 1 d . . . . .
H40 H 0.432421 0.593093 0.102199 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6602(3) 0.4174(7) 0.5538(3) 0.0482(17) Uani 1 1 d . . . . .
H41 H 0.658826 0.358002 0.583119 0.058 Uiso 1 1 calc R U . . .
C42 C 0.4214(3) -0.0279(7) 0.6424(3) 0.0481(17) Uani 1 1 d . . . . .
C43 C 0.7550(15) 0.480(7) 0.5877(14) 0.044(4) Uani 0.535(9) 1 d D . P A 1
C44 C 0.4932(3) 0.5029(7) 0.3605(2) 0.0453(16) Uani 1 1 d . . . . .
C45 C 0.8084(3) 0.8834(7) 0.5447(3) 0.0491(17) Uani 1 1 d . . . . .
H45 H 0.818714 0.939792 0.574091 0.059 Uiso 1 1 calc R U . . .
C46 C 0.4604(2) 0.7814(7) 0.1306(3) 0.0484(17) Uani 1 1 d . . . . .
C47 C 0.5294(3) 0.2595(7) 0.5288(2) 0.0503(17) Uani 1 1 d . . . . .
C48 C 0.6166(3) 0.4156(7) 0.5167(3) 0.0463(16) Uani 1 1 d . . . . .
C49 C 0.4745(3) 0.7850(7) 0.2231(3) 0.0488(17) Uani 1 1 d . . . . .
H49 H 0.486031 0.833897 0.254008 0.059 Uiso 1 1 calc R U . . .
C50 C 0.3490(3) 0.5138(7) 0.2526(3) 0.0463(16) Uani 1 1 d . . . . .
C51 C 0.4934(3) 0.5773(7) 0.3148(3) 0.0482(17) Uani 1 1 d . . . . .
H51 H 0.525333 0.629631 0.308400 0.058 Uiso 1 1 calc R U . . .
C52 C 0.2510(3) 0.5241(8) 0.1894(2) 0.0487(17) Uani 1 1 d . . . . .
C53 C 0.8055(9) 0.460(4) 0.5702(8) 0.044(4) Uani 0.535(9) 1 d D . P A 1
H53 H 0.809840 0.471450 0.534229 0.053 Uiso 0.535(9) 1 calc DR U P A 1
C54 C 0.8348(3) 0.9010(7) 0.4999(3) 0.0485(17) Uani 1 1 d . . . . .
C55 C 0.2997(3) -0.0194(7) 0.6033(3) 0.0518(18) Uani 1 1 d . . . . .
H55 H 0.313944 0.040558 0.630403 0.062 Uiso 1 1 calc R U . . .
C56 C 0.2708(3) 0.3973(7) 0.2095(3) 0.0518(18) Uani 1 1 d . . . . .
H56 H 0.251022 0.313362 0.201767 0.062 Uiso 1 1 calc R U . . .
C57 C 0.2579(3) -0.1926(8) 0.5250(3) 0.0541(18) Uani 1 1 d . . . . .
H57 H 0.243563 -0.252041 0.497875 0.065 Uiso 1 1 calc R U . . .
C58 C 0.4394(3) 0.5779(8) 0.1808(3) 0.0531(18) Uani 1 1 d . . . . .
H58 H 0.426649 0.484170 0.182118 0.064 Uiso 1 1 calc R U . . .
C59 C 0.4131(3) 0.0471(8) 0.6872(3) 0.0559(19) Uani 1 1 d . . . . .
H59 H 0.410380 0.146222 0.685665 0.067 Uiso 1 1 calc R U . . .
C60 C 0.3286(3) 0.6411(7) 0.2327(3) 0.0504(17) Uani 1 1 d . . . . .
H60 H 0.347729 0.725642 0.241106 0.061 Uiso 1 1 calc R U . . .
C61 C 0.7510(8) 0.475(3) 0.6429(8) 0.049(5) Uani 0.535(9) 1 d D . P A 1
H61 H 0.716512 0.490157 0.656829 0.059 Uiso 0.535(9) 1 calc DR U P A 1
C62 C 0.7772(3) 0.7225(7) 0.4595(3) 0.0525(18) Uani 1 1 d . . . . .
H62 H 0.766356 0.667810 0.429832 0.063 Uiso 1 1 calc R U . . .
C63 C 0.4776(3) 0.8509(7) 0.1760(3) 0.0529(18) Uani 1 1 d . . . . .
H63 H 0.491383 0.943660 0.174615 0.064 Uiso 1 1 calc R U . . .
C64 C 0.8809(3) 0.9993(7) 0.4951(3) 0.0545(18) Uani 1 1 d . . . . .
C65 C 0.2304(3) -0.1787(7) 0.5691(3) 0.0511(18) Uani 1 1 d . . . . .
C66 C 0.8182(3) 0.8210(7) 0.4568(3) 0.0549(19) Uani 1 1 d . . . . .
H66 H 0.835192 0.834037 0.425233 0.066 Uiso 1 1 calc R U . . .
C67 C 0.3067(3) -0.1204(7) 0.5198(3) 0.0523(18) Uani 1 1 d . . . . .
H67 H 0.325245 -0.130445 0.489013 0.063 Uiso 1 1 calc R U . . .
C68 C 0.4252(3) -0.1728(8) 0.6452(3) 0.0578(19) Uani 1 1 d . . . . .
H68 H 0.430285 -0.226710 0.615102 0.069 Uiso 1 1 calc R U . . .
C69 C 0.1789(3) -0.2601(8) 0.5729(3) 0.0575(19) Uani 1 1 d . . . . .
C70 C 0.2514(3) -0.0889(8) 0.6090(3) 0.0564(19) Uani 1 1 d . . . . .
H70 H 0.232297 -0.076776 0.639446 0.068 Uiso 1 1 calc R U . . .
C71 C 0.8513(7) 0.425(2) 0.6030(5) 0.049(4) Uani 0.535(9) 1 d D . P A 1
H71 H 0.885465 0.405299 0.589014 0.059 Uiso 0.535(9) 1 calc DR U P A 1
C72 C 0.4089(3) -0.0207(8) 0.7337(3) 0.062(2) Uani 1 1 d . . . . .
H72 H 0.403045 0.032628 0.763778 0.074 Uiso 1 1 calc R U . . .
C73 C 0.4130(3) -0.1634(8) 0.7375(3) 0.062(2) Uani 1 1 d . . . . .
C74 C 0.9388(3) 1.1670(8) 0.5387(3) 0.064(2) Uani 1 1 d . . . . .
H74A H 0.943625 1.215491 0.572091 0.077 Uiso 1 1 calc R U . . .
H74B H 0.972153 1.113334 0.533049 0.077 Uiso 1 1 calc R U . . .
H74C H 0.932286 1.235793 0.510776 0.077 Uiso 1 1 calc R U . . .
C75 C 0.7973(6) 0.4493(19) 0.6757(6) 0.048(3) Uani 0.535(9) 1 d D . P A 1
H75 H 0.794701 0.453675 0.712103 0.058 Uiso 0.535(9) 1 calc DR U P A 1
C76 C 0.4401(3) 0.8516(8) -0.0097(3) 0.066(2) Uani 1 1 d . . . . .
H76A H 0.426452 0.786566 -0.037033 0.079 Uiso 1 1 calc R U . . .
H76B H 0.414974 0.931470 -0.008776 0.079 Uiso 1 1 calc R U . . .
H76C H 0.476805 0.884883 -0.016992 0.079 Uiso 1 1 calc R U . . .
C77 C 0.8467(5) 0.4173(19) 0.6570(5) 0.049(3) Uani 0.535(9) 1 d D . P A 1
C78 C 0.4213(3) -0.2379(8) 0.6933(3) 0.067(2) Uani 1 1 d . . . . .
H78 H 0.424445 -0.336788 0.695437 0.081 Uiso 1 1 calc R U . . .
C79 C 0.4105(4) -0.2267(9) 0.7899(3) 0.072(2) Uani 1 1 d . . . . .
C80 C 0.1168(3) 0.4091(9) 0.1291(3) 0.069(2) Uani 1 1 d . . . . .
H80A H 0.102637 0.313143 0.127531 0.083 Uiso 1 1 calc R U . . .
H80B H 0.093109 0.467295 0.149290 0.083 Uiso 1 1 calc R U . . .
H80C H 0.117131 0.446800 0.093858 0.083 Uiso 1 1 calc R U . . .
C81 C 0.1048(3) -0.3162(10) 0.6207(3) 0.077(3) Uani 1 1 d . . . . .
H81A H 0.090601 -0.298159 0.654543 0.092 Uiso 1 1 calc R U . . .
H81B H 0.077995 -0.283359 0.593141 0.092 Uiso 1 1 calc R U . . .
H81C H 0.110782 -0.416807 0.616633 0.092 Uiso 1 1 calc R U . . .
C82 C 0.7586(4) 0.6523(11) 0.3173(4) 0.088(3) Uani 1 1 d . . . . .
H82 H 0.791105 0.636936 0.339238 0.106 Uiso 1 1 calc R U . . .
C83 C 0.7151(5) 0.5647(10) 0.3193(4) 0.088(3) Uani 1 1 d . . . . .
C84 C 0.6661(4) 0.5862(11) 0.2861(4) 0.095(3) Uani 1 1 d . . . . .
H84 H 0.635281 0.525338 0.286406 0.114 Uiso 1 1 calc R U . . .
C85 C 0.7172(4) 0.4427(10) 0.3538(4) 0.102(3) Uani 1 1 d . . . . .
H85A H 0.682002 0.392646 0.349730 0.122 Uiso 1 1 calc R U . . .
H85B H 0.746919 0.380269 0.344898 0.122 Uiso 1 1 calc R U . . .
H85C H 0.723927 0.473736 0.389857 0.122 Uiso 1 1 calc R U . . .
C86 C 0.4203(4) -0.4342(10) 0.8396(3) 0.104(3) Uani 1 1 d . . . . .
H86A H 0.429009 -0.533702 0.836165 0.125 Uiso 1 1 calc R U . . .
H86B H 0.447235 -0.390616 0.864655 0.125 Uiso 1 1 calc R U . . .
H86C H 0.383333 -0.424379 0.851782 0.125 Uiso 1 1 calc R U . . .
C87 C 0.7554(6) 0.7702(14) 0.2815(4) 0.118(4) Uani 1 1 d . . . . .
H87 H 0.786132 0.830443 0.279335 0.142 Uiso 1 1 calc R U . . .
C88 C 0.6664(5) 0.6985(13) 0.2543(4) 0.113(4) Uani 1 1 d . . . . .
H88 H 0.634555 0.714065 0.231491 0.135 Uiso 1 1 calc R U . . .
C89 C 0.7097(7) 0.7929(13) 0.2522(5) 0.129(5) Uani 1 1 d . . . . .
H89 H 0.706290 0.872238 0.230002 0.155 Uiso 1 1 calc R U . . .
O1B O 0.9354(4) 0.3131(11) 0.6740(4) 0.059(2) Uani 0.535(9) 1 d D . P A 1
C5B C 0.8970(5) 0.3750(17) 0.6898(5) 0.054(2) Uani 0.535(9) 1 d D . P A 1
O12B O 0.8927(4) 0.4034(11) 0.7404(4) 0.052(2) Uani 0.535(9) 1 d D . P A 1
C1 C 0.9384(5) 0.3554(15) 0.7752(5) 0.057(3) Uani 0.535(9) 1 d D . P A 1
H1A H 0.972887 0.392955 0.763752 0.086 Uiso 0.535(9) 1 calc DR U P A 1
H1B H 0.939692 0.252953 0.774790 0.086 Uiso 0.535(9) 1 calc DR U P A 1
H1C H 0.933397 0.387981 0.810459 0.086 Uiso 0.535(9) 1 calc DR U P A 1
C53A C 0.7424(9) 0.492(3) 0.6405(9) 0.047(5) Uani 0.465(9) 1 d D . P A 2
H53A H 0.7054(13) 0.498(9) 0.6493(18) 0.00(2) Uiso 0.465(9) 1 d D . P A 2
C61A C 0.8074(11) 0.455(5) 0.5757(9) 0.056(7) Uani 0.465(9) 1 d D . P A 2
H61A H 0.815(2) 0.455(12) 0.5401(12) 0.02(3) Uiso 0.465(9) 1 d D . P A 2
C71A C 0.7827(6) 0.466(2) 0.6800(7) 0.052(4) Uani 0.465(9) 1 d D . P A 2
H71A H 0.774(2) 0.472(14) 0.7149(11) 0.06(4) Uiso 0.465(9) 1 d D . P A 2
C75A C 0.8484(8) 0.434(3) 0.6149(6) 0.052(5) Uani 0.465(9) 1 d D . P A 2
H75A H 0.8827(16) 0.394(8) 0.6075(17) 0.00(2) Uiso 0.465(9) 1 d D . P A 2
C77A C 0.8366(6) 0.442(2) 0.6662(5) 0.048(3) Uani 0.465(9) 1 d D . P A 2
O1C O 0.8771(5) 0.4574(14) 0.7522(4) 0.058(3) Uani 0.465(9) 1 d D . P A 2
C5C C 0.8797(5) 0.4144(15) 0.7091(5) 0.0445(19) Uani 0.465(9) 1 d D . P A 2
O12C O 0.9202(5) 0.3334(12) 0.6938(4) 0.053(2) Uani 0.465(9) 1 d D . P A 2
C1A C 0.9629(6) 0.3004(18) 0.7339(6) 0.061(4) Uani 0.465(9) 1 d D . P A 2
H1AA H 0.953(3) 0.223(7) 0.756(3) 0.04(4) Uiso 0.465(9) 1 d D . P A 2
H1AB H 0.971(3) 0.383(5) 0.755(3) 0.07(5) Uiso 0.465(9) 1 d D . P A 2
H1AC H 0.9951(19) 0.273(11) 0.715(2) 0.13(7) Uiso 0.465(9) 1 d D . P A 2
C43A C 0.7532(17) 0.490(8) 0.5896(15) 0.047(4) Uani 0.465(9) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O9 C20 1.321(8) . ?
O9 C80 1.438(7) . ?
O2 C64 1.350(8) . ?
O2 C74 1.428(8) . ?
O3 C20 1.232(8) . ?
O4 C39 1.336(8) . ?
O4 C76 1.454(8) . ?
O5 C39 1.213(8) . ?
O6 C69 1.324(8) . ?
O6 C81 1.441(8) . ?
O7 C64 1.220(8) . ?
O8 C69 1.224(8) . ?
O10 C79 1.204(9) . ?
O11 C79 1.347(9) . ?
O11 C86 1.486(9) . ?
C12 C16 1.416(9) . ?
C12 C23 1.491(9) . ?
C12 C51 1.399(8) . ?
C13 C22 1.434(8) . ?
C13 C28 1.204(8) . ?
C14 C29 1.427(9) . ?
C14 C38 1.185(8) . ?
C15 H15 0.9500 . ?
C15 C50 1.380(9) . ?
C15 C56 1.378(8) . ?
C16 C26 1.396(9) . ?
C16 C50 1.486(8) . ?
C17 C47 1.197(9) . ?
C17 C48 1.436(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(9) . ?
C18 C24 1.392(9) . ?
C19 C25 1.400(8) . ?
C19 C38 1.450(9) . ?
C20 C52 1.485(9) . ?
C21 C37 1.399(9) . ?
C21 C41 1.392(8) . ?
C21 C43 1.488(12) . ?
C21 C43A 1.476(13) . ?
C22 C34 1.386(8) . ?
C22 C48 1.425(9) . ?
C23 C49 1.390(9) . ?
C23 C58 1.395(9) . ?
C24 C27 1.414(8) . ?
C24 C30 1.500(9) . ?
C25 C33 1.410(9) . ?
C25 C47 1.419(9) . ?
C26 H26 0.9500 . ?
C26 C29 1.380(8) . ?
C27 C33 1.379(9) . ?
C27 C42 1.488(9) . ?
C28 C44 1.423(9) . ?
C29 C44 1.430(9) . ?
C30 C55 1.392(9) . ?
C30 C67 1.387(9) . ?
C31 H31 0.9500 . ?
C31 C36 1.394(8) . ?
C31 C45 1.368(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C37 1.393(8) . ?
C35 H35 0.9500 . ?
C35 C52 1.364(9) . ?
C35 C60 1.391(8) . ?
C36 C37 1.491(9) . ?
C36 C62 1.386(8) . ?
C39 C46 1.473(9) . ?
C40 H40 0.9500 . ?
C40 C46 1.396(9) . ?
C40 C58 1.384(9) . ?
C41 H41 0.9500 . ?
C41 C48 1.377(8) . ?
C42 C59 1.389(9) . ?
C42 C68 1.390(9) . ?
C43 C53 1.36(5) . ?
C43 C61 1.44(4) . ?
C44 C51 1.380(9) . ?
C45 H45 0.9500 . ?
C45 C54 1.377(9) . ?
C46 C63 1.385(9) . ?
C49 H49 0.9500 . ?
C49 C63 1.379(9) . ?
C50 C60 1.397(9) . ?
C51 H51 0.9500 . ?
C52 C56 1.391(9) . ?
C53 H53 0.9500 . ?
C53 C71 1.39(2) . ?
C54 C64 1.476(9) . ?
C54 C66 1.386(9) . ?
C55 H55 0.9500 . ?
C55 C70 1.369(9) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C65 1.370(9) . ?
C57 C67 1.389(9) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C72 1.376(9) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C75 1.38(2) . ?
C62 H62 0.9500 . ?
C62 C66 1.379(9) . ?
C63 H63 0.9500 . ?
C65 C69 1.487(9) . ?
C65 C70 1.409(9) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C68 C78 1.399(9) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C71 C77 1.413(17) . ?
C72 H72 0.9500 . ?
C72 C73 1.371(10) . ?
C73 C78 1.374(10) . ?
C73 C79 1.490(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C77 1.364(18) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C5B 1.492(13) . ?
C78 H78 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 0.9500 . ?
C82 C83 1.355(12) . ?
C82 C87 1.457(15) . ?
C83 C84 1.432(13) . ?
C83 C85 1.466(13) . ?
C84 H84 0.9500 . ?
C84 C88 1.353(13) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 0.9500 . ?
C87 C89 1.318(15) . ?
C88 H88 0.9500 . ?
C88 C89 1.392(16) . ?
C89 H89 0.9500 . ?
O1B C5B 1.205(13) . ?
C5B O12B 1.347(12) . ?
O12B C1 1.452(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C53A H53A 0.950(18) . ?
C53A C71A 1.38(2) . ?
C53A C43A 1.36(5) . ?
C61A H61A 0.953(18) . ?
C61A C75A 1.38(2) . ?
C61A C43A 1.43(5) . ?
C71A H71A 0.947(18) . ?
C71A C77A 1.405(18) . ?
C75A H75A 0.951(18) . ?
C75A C77A 1.381(19) . ?
C77A C5C 1.491(14) . ?
O1C C5C 1.194(13) . ?
C5C O12C 1.339(13) . ?
O12C C1A 1.447(14) . ?
C1A H1AA 0.977(19) . ?
C1A H1AB 0.979(19) . ?
C1A H1AC 0.988(19) . ?

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
C20 O9 C80 117.3(6) . . ?
C64 O2 C74 116.7(5) . . ?
C39 O4 C76 116.0(6) . . ?
C69 O6 C81 114.5(6) . . ?
C79 O11 C86 113.1(7) . . ?
C16 C12 C23 121.7(5) . . ?
C51 C12 C16 118.9(6) . . ?
C51 C12 C23 119.3(6) . . ?
C28 C13 C22 179.7(8) . . ?
C38 C14 C29 178.4(7) . . ?
C50 C15 H15 119.3 . . ?
C56 C15 H15 119.3 . . ?
C56 C15 C50 121.4(6) . . ?
C12 C16 C50 122.6(6) . . ?
C26 C16 C12 117.7(6) . . ?
C26 C16 C50 119.6(6) . . ?
C47 C17 C48 177.9(7) . . ?
C19 C18 H18 119.2 . . ?
C24 C18 H18 119.2 . . ?
C24 C18 C19 121.6(6) . . ?
C18 C19 C25 120.1(6) . . ?
C18 C19 C38 120.5(6) . . ?
C25 C19 C38 119.2(6) . . ?
O9 C20 C52 113.6(6) . . ?
O3 C20 O9 123.3(6) . . ?
O3 C20 C52 123.1(7) . . ?
C37 C21 C43 122(3) . . ?
C37 C21 C43A 121(3) . . ?
C41 C21 C37 118.8(6) . . ?
C41 C21 C43 119(3) . . ?
C41 C21 C43A 120(3) . . ?
C34 C22 C13 120.9(6) . . ?
C34 C22 C48 118.5(6) . . ?
C48 C22 C13 120.4(6) . . ?
C49 C23 C12 122.3(6) . . ?
C49 C23 C58 118.1(6) . . ?
C58 C23 C12 119.6(6) . . ?
C18 C24 C27 118.5(6) . . ?
C18 C24 C30 119.0(6) . . ?
C27 C24 C30 122.5(6) . . ?
C19 C25 C33 118.0(6) . . ?
C19 C25 C47 120.8(6) . . ?
C33 C25 C47 121.2(6) . . ?
C16 C26 H26 118.4 . . ?
C29 C26 C16 123.2(6) . . ?
C29 C26 H26 118.4 . . ?
C24 C27 C42 121.7(6) . . ?
C33 C27 C24 119.7(6) . . ?
C33 C27 C42 118.5(6) . . ?
C13 C28 C44 177.2(7) . . ?
C14 C29 C44 120.9(6) . . ?
C26 C29 C14 120.2(6) . . ?
C26 C29 C44 118.9(6) . . ?
C55 C30 C24 122.9(6) . . ?
C67 C30 C24 119.0(6) . . ?
C67 C30 C55 118.1(6) . . ?
C36 C31 H31 119.6 . . ?
C45 C31 H31 119.6 . . ?
C45 C31 C36 120.8(6) . . ?
C25 C33 H33 118.9 . . ?
C27 C33 C25 122.1(6) . . ?
C27 C33 H33 118.9 . . ?
C22 C34 H34 118.7 . . ?
C22 C34 C37 122.7(6) . . ?
C37 C34 H34 118.7 . . ?
C52 C35 H35 119.4 . . ?
C52 C35 C60 121.1(6) . . ?
C60 C35 H35 119.4 . . ?
C31 C36 C37 120.6(6) . . ?
C62 C36 C31 117.9(6) . . ?
C62 C36 C37 121.4(6) . . ?
C21 C37 C36 122.7(6) . . ?
C34 C37 C21 118.5(6) . . ?
C34 C37 C36 118.8(6) . . ?
C14 C38 C19 176.1(8) . . ?
O4 C39 C46 113.2(7) . . ?
O5 C39 O4 123.1(7) . . ?
O5 C39 C46 123.7(7) . . ?
C46 C40 H40 119.8 . . ?
C58 C40 H40 119.8 . . ?
C58 C40 C46 120.5(6) . . ?
C21 C41 H41 118.5 . . ?
C48 C41 C21 123.1(6) . . ?
C48 C41 H41 118.5 . . ?
C59 C42 C27 120.2(6) . . ?
C68 C42 C27 120.8(6) . . ?
C68 C42 C59 119.0(7) . . ?
C53 C43 C21 120(3) . . ?
C53 C43 C61 117.1(10) . . ?
C61 C43 C21 123(3) . . ?
C28 C44 C29 119.8(6) . . ?
C51 C44 C28 122.3(6) . . ?
C51 C44 C29 117.8(6) . . ?
C31 C45 H45 119.5 . . ?
C31 C45 C54 121.0(6) . . ?
C54 C45 H45 119.5 . . ?
C40 C46 C39 122.3(6) . . ?
C63 C46 C39 118.5(7) . . ?
C63 C46 C40 119.3(6) . . ?
C17 C47 C25 176.5(8) . . ?
C22 C48 C17 120.4(6) . . ?
C41 C48 C17 121.6(6) . . ?
C41 C48 C22 118.1(6) . . ?
C23 C49 H49 119.1 . . ?
C63 C49 C23 121.9(6) . . ?
C63 C49 H49 119.1 . . ?
C15 C50 C16 120.2(6) . . ?
C15 C50 C60 118.4(6) . . ?
C60 C50 C16 121.3(6) . . ?
C12 C51 H51 118.5 . . ?
C44 C51 C12 123.0(6) . . ?
C44 C51 H51 118.5 . . ?
C35 C52 C20 120.0(6) . . ?
C35 C52 C56 119.3(6) . . ?
C56 C52 C20 120.6(6) . . ?
C43 C53 H53 118.7 . . ?
C43 C53 C71 123(2) . . ?
C71 C53 H53 118.7 . . ?
C45 C54 C64 123.6(6) . . ?
C45 C54 C66 118.9(6) . . ?
C66 C54 C64 117.5(6) . . ?
C30 C55 H55 118.9 . . ?
C70 C55 C30 122.1(6) . . ?
C70 C55 H55 118.9 . . ?
C15 C56 C52 119.9(6) . . ?
C15 C56 H56 120.1 . . ?
C52 C56 H56 120.1 . . ?
C65 C57 H57 119.7 . . ?
C65 C57 C67 120.5(6) . . ?
C67 C57 H57 119.7 . . ?
C23 C58 H58 119.8 . . ?
C40 C58 C23 120.5(7) . . ?
C40 C58 H58 119.8 . . ?
C42 C59 H59 119.7 . . ?
C72 C59 C42 120.6(7) . . ?
C72 C59 H59 119.7 . . ?
C35 C60 C50 119.8(7) . . ?
C35 C60 H60 120.1 . . ?
C50 C60 H60 120.1 . . ?
C43 C61 H61 119.9 . . ?
C75 C61 C43 120.1(18) . . ?
C75 C61 H61 119.9 . . ?
C36 C62 H62 119.5 . . ?
C66 C62 C36 121.1(6) . . ?
C66 C62 H62 119.5 . . ?
C46 C63 H63 120.1 . . ?
C49 C63 C46 119.7(6) . . ?
C49 C63 H63 120.1 . . ?
O2 C64 C54 112.8(6) . . ?
O7 C64 O2 122.9(6) . . ?
O7 C64 C54 124.4(7) . . ?
C57 C65 C69 118.2(6) . . ?
C57 C65 C70 119.7(6) . . ?
C70 C65 C69 122.1(6) . . ?
C54 C66 H66 119.9 . . ?
C62 C66 C54 120.2(6) . . ?
C62 C66 H66 119.9 . . ?
C30 C67 C57 120.6(6) . . ?
C30 C67 H67 119.7 . . ?
C57 C67 H67 119.7 . . ?
C42 C68 H68 120.6 . . ?
C42 C68 C78 118.7(7) . . ?
C78 C68 H68 120.6 . . ?
O6 C69 C65 113.8(6) . . ?
O8 C69 O6 122.9(7) . . ?
O8 C69 C65 123.2(7) . . ?
C55 C70 C65 118.9(6) . . ?
C55 C70 H70 120.5 . . ?
C65 C70 H70 120.5 . . ?
C53 C71 H71 120.2 . . ?
C53 C71 C77 119.7(15) . . ?
C77 C71 H71 120.2 . . ?
C59 C72 H72 119.3 . . ?
C73 C72 C59 121.4(7) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 C78 118.0(7) . . ?
C72 C73 C79 117.5(7) . . ?
C78 C73 C79 124.4(7) . . ?
O2 C74 H74A 109.5 . . ?
O2 C74 H74B 109.5 . . ?
O2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C61 C75 H75 119.2 . . ?
C77 C75 C61 121.7(16) . . ?
C77 C75 H75 119.2 . . ?
O4 C76 H76A 109.5 . . ?
O4 C76 H76B 109.5 . . ?
O4 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C77 C5B 117.0(11) . . ?
C75 C77 C71 118.4(10) . . ?
C75 C77 C5B 124.6(12) . . ?
C68 C78 H78 118.9 . . ?
C73 C78 C68 122.2(7) . . ?
C73 C78 H78 118.9 . . ?
O10 C79 O11 124.1(8) . . ?
O10 C79 C73 125.5(8) . . ?
O11 C79 C73 110.3(7) . . ?
O9 C80 H80A 109.5 . . ?
O9 C80 H80B 109.5 . . ?
O9 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O6 C81 H81A 109.5 . . ?
O6 C81 H81B 109.5 . . ?
O6 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 H82 120.1 . . ?
C83 C82 C87 119.9(11) . . ?
C87 C82 H82 120.1 . . ?
C82 C83 C84 120.5(10) . . ?
C82 C83 C85 121.6(11) . . ?
C84 C83 C85 117.9(10) . . ?
C83 C84 H84 122.1 . . ?
C88 C84 C83 115.8(11) . . ?
C88 C84 H84 122.1 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O11 C86 H86A 109.5 . . ?
O11 C86 H86B 109.5 . . ?
O11 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C82 C87 H87 120.1 . . ?
C89 C87 C82 119.7(13) . . ?
C89 C87 H87 120.1 . . ?
C84 C88 H88 117.4 . . ?
C84 C88 C89 125.3(13) . . ?
C89 C88 H88 117.4 . . ?
C87 C89 C88 118.7(13) . . ?
C87 C89 H89 120.7 . . ?
C88 C89 H89 120.7 . . ?
O1B C5B C77 124.4(11) . . ?
O1B C5B O12B 123.3(11) . . ?
O12B C5B C77 112.1(10) . . ?
C5B O12B C1 115.2(10) . . ?
O12B C1 H1A 109.5 . . ?
O12B C1 H1B 109.5 . . ?
O12B C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C71A C53A H53A 118(3) . . ?
C43A C53A H53A 119(3) . . ?
C43A C53A C71A 122.3(18) . . ?
C75A C61A H61A 122(3) . . ?
C75A C61A C43A 119(2) . . ?
C43A C61A H61A 119(3) . . ?
C53A C71A H71A 119(3) . . ?
C53A C71A C77A 117.9(16) . . ?
C77A C71A H71A 123(3) . . ?
C61A C75A H75A 121(3) . . ?
C77A C75A C61A 120.3(18) . . ?
C77A C75A H75A 118(3) . . ?
C71A C77A C5C 117.4(12) . . ?
C75A C77A C71A 121.2(11) . . ?
C75A C77A C5C 121.2(13) . . ?
O1C C5C C77A 123.4(12) . . ?
O1C C5C O12C 124.5(12) . . ?
O12C C5C C77A 112.1(11) . . ?
C5C O12C C1A 114.8(11) . . ?
O12C C1A H1AA 113(3) . . ?
O12C C1A H1AB 110(3) . . ?
O12C C1A H1AC 105(3) . . ?
H1AA C1A H1AB 109(4) . . ?
H1AA C1A H1AC 109(4) . . ?
H1AB C1A H1AC 110(4) . . ?
C53A C43A C21 118(3) . . ?
C53A C43A C61A 119.5(13) . . ?
C61A C43A C21 122(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 C20 C52 C35 -176.2(6) . . . . ?
O9 C20 C52 C56 0.4(9) . . . . ?
O3 C20 C52 C35 1.3(10) . . . . ?
O3 C20 C52 C56 177.9(6) . . . . ?
O4 C39 C46 C40 0.4(9) . . . . ?
O4 C39 C46 C63 -179.1(6) . . . . ?
O5 C39 C46 C40 -179.6(6) . . . . ?
O5 C39 C46 C63 0.9(10) . . . . ?
C12 C16 C26 C29 2.1(10) . . . . ?
C12 C16 C50 C15 136.1(7) . . . . ?
C12 C16 C50 C60 -46.9(10) . . . . ?
C12 C23 C49 C63 -176.8(6) . . . . ?
C12 C23 C58 C40 177.1(6) . . . . ?
C13 C22 C34 C37 177.9(6) . . . . ?
C13 C22 C48 C17 0.0(9) . . . . ?
C13 C22 C48 C41 179.4(6) . . . . ?
C14 C29 C44 C28 -2.2(10) . . . . ?
C14 C29 C44 C51 175.7(6) . . . . ?
C15 C50 C60 C35 -1.9(10) . . . . ?
C16 C12 C23 C49 132.1(7) . . . . ?
C16 C12 C23 C58 -46.2(9) . . . . ?
C16 C12 C51 C44 3.2(10) . . . . ?
C16 C26 C29 C14 -177.9(6) . . . . ?
C16 C26 C29 C44 3.5(10) . . . . ?
C16 C50 C60 C35 -178.9(6) . . . . ?
C18 C19 C25 C33 -1.4(9) . . . . ?
C18 C19 C25 C47 -178.3(6) . . . . ?
C18 C24 C27 C33 -1.0(9) . . . . ?
C18 C24 C27 C42 -177.3(6) . . . . ?
C18 C24 C30 C55 -133.9(7) . . . . ?
C18 C24 C30 C67 45.9(9) . . . . ?
C19 C18 C24 C27 -0.3(10) . . . . ?
C19 C18 C24 C30 179.2(6) . . . . ?
C19 C25 C33 C27 0.1(10) . . . . ?
C20 C52 C56 C15 -175.9(6) . . . . ?
C21 C41 C48 C17 -177.9(6) . . . . ?
C21 C41 C48 C22 2.7(10) . . . . ?
C21 C43 C53 C71 -173(4) . . . . ?
C21 C43 C61 C75 177(4) . . . . ?
C22 C34 C37 C21 2.9(10) . . . . ?
C22 C34 C37 C36 -174.8(6) . . . . ?
C23 C12 C16 C26 170.7(6) . . . . ?
C23 C12 C16 C50 -9.3(10) . . . . ?
C23 C12 C51 C44 -173.0(6) . . . . ?
C23 C49 C63 C46 0.6(10) . . . . ?
C24 C18 C19 C25 1.5(10) . . . . ?
C24 C18 C19 C38 -173.6(6) . . . . ?
C24 C27 C33 C25 1.1(10) . . . . ?
C24 C27 C42 C59 -106.8(8) . . . . ?
C24 C27 C42 C68 71.9(9) . . . . ?
C24 C30 C55 C70 -179.4(7) . . . . ?
C24 C30 C67 C57 178.9(6) . . . . ?
C26 C16 C50 C15 -43.9(9) . . . . ?
C26 C16 C50 C60 133.1(7) . . . . ?
C26 C29 C44 C28 176.3(6) . . . . ?
C26 C29 C44 C51 -5.7(9) . . . . ?
C27 C24 C30 C55 45.6(10) . . . . ?
C27 C24 C30 C67 -134.6(7) . . . . ?
C27 C42 C59 C72 179.0(6) . . . . ?
C27 C42 C68 C78 -179.6(6) . . . . ?
C28 C44 C51 C12 -179.7(6) . . . . ?
C29 C44 C51 C12 2.4(10) . . . . ?
C30 C24 C27 C33 179.5(6) . . . . ?
C30 C24 C27 C42 3.2(10) . . . . ?
C30 C55 C70 C65 0.5(11) . . . . ?
C31 C36 C37 C21 -46.1(9) . . . . ?
C31 C36 C37 C34 131.4(7) . . . . ?
C31 C36 C62 C66 1.0(10) . . . . ?
C31 C45 C54 C64 -176.8(6) . . . . ?
C31 C45 C54 C66 2.0(10) . . . . ?
C33 C27 C42 C59 76.8(8) . . . . ?
C33 C27 C42 C68 -104.5(8) . . . . ?
C34 C22 C48 C17 175.2(6) . . . . ?
C34 C22 C48 C41 -5.4(9) . . . . ?
C35 C52 C56 C15 0.7(10) . . . . ?
C36 C31 C45 C54 -0.5(10) . . . . ?
C36 C62 C66 C54 0.5(11) . . . . ?
C37 C21 C41 C48 2.9(10) . . . . ?
C37 C21 C43 C53 -46(6) . . . . ?
C37 C21 C43 C61 135(4) . . . . ?
C37 C21 C43A C53A 133(5) . . . . ?
C37 C21 C43A C61A -57(8) . . . . ?
C37 C36 C62 C66 -179.2(6) . . . . ?
C38 C19 C25 C33 173.8(6) . . . . ?
C38 C19 C25 C47 -3.1(10) . . . . ?
C39 C46 C63 C49 176.7(6) . . . . ?
C40 C46 C63 C49 -2.8(10) . . . . ?
C41 C21 C37 C34 -5.6(9) . . . . ?
C41 C21 C37 C36 171.9(6) . . . . ?
C41 C21 C43 C53 127(5) . . . . ?
C41 C21 C43 C61 -52(6) . . . . ?
C41 C21 C43A C53A -49(7) . . . . ?
C41 C21 C43A C61A 121(6) . . . . ?
C42 C27 C33 C25 177.5(6) . . . . ?
C42 C59 C72 C73 0.4(12) . . . . ?
C42 C68 C78 C73 1.0(12) . . . . ?
C43 C21 C37 C34 167(2) . . . . ?
C43 C21 C37 C36 -15(2) . . . . ?
C43 C21 C41 C48 -170.2(19) . . . . ?
C43 C53 C71 C77 -4(5) . . . . ?
C43 C61 C75 C77 -5(4) . . . . ?
C45 C31 C36 C37 179.2(6) . . . . ?
C45 C31 C36 C62 -1.0(10) . . . . ?
C45 C54 C64 O2 -2.7(10) . . . . ?
C45 C54 C64 O7 176.7(7) . . . . ?
C45 C54 C66 C62 -2.0(10) . . . . ?
C46 C40 C58 C23 -1.0(10) . . . . ?
C47 C25 C33 C27 177.0(6) . . . . ?
C48 C22 C34 C37 2.7(10) . . . . ?
C49 C23 C58 C40 -1.3(10) . . . . ?
C50 C15 C56 C52 0.0(10) . . . . ?
C50 C16 C26 C29 -177.9(6) . . . . ?
C51 C12 C16 C26 -5.4(9) . . . . ?
C51 C12 C16 C50 174.6(6) . . . . ?
C51 C12 C23 C49 -51.8(9) . . . . ?
C51 C12 C23 C58 129.9(7) . . . . ?
C52 C35 C60 C50 2.6(10) . . . . ?
C53 C43 C61 C75 -1(7) . . . . ?
C53 C71 C77 C75 -2(3) . . . . ?
C53 C71 C77 C5B 179(2) . . . . ?
C55 C30 C67 C57 -1.3(10) . . . . ?
C56 C15 C50 C16 177.7(6) . . . . ?
C56 C15 C50 C60 0.6(10) . . . . ?
C57 C65 C69 O6 178.2(6) . . . . ?
C57 C65 C69 O8 1.0(11) . . . . ?
C57 C65 C70 C55 -1.3(11) . . . . ?
C58 C23 C49 C63 1.5(10) . . . . ?
C58 C40 C46 C39 -176.5(6) . . . . ?
C58 C40 C46 C63 3.1(10) . . . . ?
C59 C42 C68 C78 -0.9(10) . . . . ?
C59 C72 C73 C78 -0.3(12) . . . . ?
C59 C72 C73 C79 177.2(7) . . . . ?
C60 C35 C52 C20 174.7(6) . . . . ?
C60 C35 C52 C56 -1.9(10) . . . . ?
C61 C43 C53 C71 6(8) . . . . ?
C61 C75 C77 C71 6(3) . . . . ?
C61 C75 C77 C5B -174(2) . . . . ?
C62 C36 C37 C21 134.1(7) . . . . ?
C62 C36 C37 C34 -48.3(9) . . . . ?
C64 C54 C66 C62 176.9(6) . . . . ?
C65 C57 C67 C30 0.4(11) . . . . ?
C66 C54 C64 O2 178.6(6) . . . . ?
C66 C54 C64 O7 -2.1(11) . . . . ?
C67 C30 C55 C70 0.8(10) . . . . ?
C67 C57 C65 C69 -179.1(7) . . . . ?
C67 C57 C65 C70 0.9(11) . . . . ?
C68 C42 C59 C72 0.2(10) . . . . ?
C69 C65 C70 C55 178.7(7) . . . . ?
C70 C65 C69 O6 -1.8(10) . . . . ?
C70 C65 C69 O8 -179.0(7) . . . . ?
C71 C77 C5B O1B -20(3) . . . . ?
C71 C77 C5B O12B 165.0(15) . . . . ?
C72 C73 C78 C68 -0.4(12) . . . . ?
C72 C73 C79 O10 12.0(14) . . . . ?
C72 C73 C79 O11 -172.1(7) . . . . ?
C74 O2 C64 O7 -2.5(10) . . . . ?
C74 O2 C64 C54 176.9(6) . . . . ?
C75 C77 C5B O1B 160.0(16) . . . . ?
C75 C77 C5B O12B -15(2) . . . . ?
C76 O4 C39 O5 -3.5(9) . . . . ?
C76 O4 C39 C46 176.6(5) . . . . ?
C77 C5B O12B C1 175.5(13) . . . . ?
C78 C73 C79 O10 -170.7(9) . . . . ?
C78 C73 C79 O11 5.2(12) . . . . ?
C79 C73 C78 C68 -177.7(7) . . . . ?
C80 O9 C20 O3 -4.1(9) . . . . ?
C80 O9 C20 C52 173.4(6) . . . . ?
C81 O6 C69 O8 -5.4(11) . . . . ?
C81 O6 C69 C65 177.4(6) . . . . ?
C82 C83 C84 C88 -1.0(14) . . . . ?
C82 C87 C89 C88 -3.4(18) . . . . ?
C83 C82 C87 C89 1.7(16) . . . . ?
C83 C84 C88 C89 -0.9(16) . . . . ?
C84 C88 C89 C87 3.2(19) . . . . ?
C85 C83 C84 C88 -178.8(9) . . . . ?
C86 O11 C79 O10 -3.9(13) . . . . ?
C86 O11 C79 C73 -179.9(7) . . . . ?
C87 C82 C83 C84 0.6(14) . . . . ?
C87 C82 C83 C85 178.4(9) . . . . ?
O1B C5B O12B C1 1(2) . . . . ?
C53A C71A C77A C75A -4(3) . . . . ?
C53A C71A C77A C5C -180(2) . . . . ?
C61A C75A C77A C71A 3(4) . . . . ?
C61A C75A C77A C5C 178(3) . . . . ?
C71A C53A C43A C21 173(4) . . . . ?
C71A C53A C43A C61A 3(9) . . . . ?
C71A C77A C5C O1C -27(3) . . . . ?
C71A C77A C5C O12C 151.5(16) . . . . ?
C75A C61A C43A C21 -175(5) . . . . ?
C75A C61A C43A C53A -4(9) . . . . ?
C75A C77A C5C O1C 157.7(19) . . . . ?
C75A C77A C5C O12C -24(2) . . . . ?
C77A C5C O12C C1A -178.8(14) . . . . ?
O1C C5C O12C C1A -1(2) . . . . ?
C43A C21 C37 C34 172(2) . . . . ?
C43A C21 C37 C36 -10(2) . . . . ?
C43A C21 C41 C48 -175(2) . . . . ?
C43A C53A C71A C77A 2(6) . . . . ?
C43A C61A C75A C77A 2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT234_exp64_c112dbasingletry2 
;
PROBLEM: Large Hirshfeld Difference C87      --C89      .       0.26 Ang.  
RESPONSE: Due to limited quality of single crystal.
;
_vrf_PLAT340_exp64_c112dbasingletry2 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01047 Ang.  
RESPONSE: Due to limited quality of single crystal.
;
# end Validation Reply Form
