# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_240926_prp5_mc
_audit_block_doi                 10.5517/ccdc.csd.cc2mc74d
_database_code_depnum_ccdc_archive 'CCDC 2423863'
loop_
_audit_author_name
_audit_author_address
'Hongyan Zhang'
;Zhejiang University
China
;
_audit_update_record             
;
2025-02-14 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'perpropoxylated pillar[5]arene'
_chemical_formula_moiety         'C65 H90 O10, 2(C7 H8 O)'
_chemical_formula_sum            'C79 H106 O12'
_chemical_formula_weight         1247.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   12.1416(5)
_cell_length_b                   14.7670(6)
_cell_length_c                   21.8610(9)
_cell_angle_alpha                91.6110(10)
_cell_angle_beta                 95.3400(10)
_cell_angle_gamma                111.9970(10)
_cell_volume                     3610.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.617
_cell_measurement_theta_min      2.814
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0758 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8963.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51680
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.617
_diffrn_reflns_theta_min         3.221
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'ZJU Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13390
_reflns_number_total             16368
_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       ?
_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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         16368
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.084
_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)+(0.0663P)²+0.9129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C60-C61 \\sim C60-C61A
 with sigma of 0.02
 C60-C62 \\sim C60-C62A
 with sigma of 0.04
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O9 \\sim C60 \\sim C61 \\sim C61A \\sim C62 \\sim C62A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C61A) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C62)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H60C)=Sof(H60D)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62D)=
 Sof(H62E)=Sof(H62F)=1-FVAR(1)
 Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B),
  C27(H27A,H27B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,
 H38B), C40(H40A,H40B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B),
 C51(H51A,H51B), C53(H53A,H53B), C60(H60A,H60B), C60(H60C,H60D), C61(H61A,H61B),
  C61A(H61C,H61D), C63(H63A,H63B), C64(H64A,H64B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C17(H17), C20(H20), C30(H30), C33(H33), C43(H43), C46(H46),
 C56(H56), C59(H59), C67(H67), C68(H68), C69(H69), C71(H71), C74(H74), C75(H75),
  C76(H76), C78(H78)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C52(H52A,
 H52B,H52C), C62(H62A,H62B,H62C), C62A(H62D,H62E,H62F), C65(H65A,H65B,H65C),
 C72(H72A,H72B,H72C), C79(H79A,H79B,H79C)
5.d Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.00122(9) 0.10690(7) 0.57452(5) 0.0327(2) Uani 1 1 d . . . . .
O2 O -0.04505(9) 0.45315(6) 0.64696(4) 0.0305(2) Uani 1 1 d . . . . .
O3 O -0.09209(9) 0.17968(7) 0.78855(4) 0.0340(2) Uani 1 1 d . . . . .
O4 O 0.02597(8) 0.57017(6) 0.86020(4) 0.02510(18) Uani 1 1 d . . . . .
O5 O 0.22442(9) 0.32025(7) 0.96272(4) 0.0309(2) Uani 1 1 d . . . . .
O6 O 0.51829(9) 0.67662(7) 0.88764(5) 0.0339(2) Uani 1 1 d . . . . .
O7 O 0.58357(9) 0.34813(7) 0.85560(4) 0.0331(2) Uani 1 1 d . . . . .
O8 O 0.67962(9) 0.63006(7) 0.68553(4) 0.0330(2) Uani 1 1 d . . . . .
O9 O 0.49264(9) 0.23966(7) 0.63298(5) 0.0326(2) Uani 1 1 d . U . . .
O10 O 0.28378(9) 0.47642(7) 0.52017(4) 0.0318(2) Uani 1 1 d . . . . .
C1 C 0.14028(11) 0.27821(9) 0.51994(6) 0.0268(3) Uani 1 1 d . . . . .
H1A H 0.120556 0.210375 0.503055 0.032 Uiso 1 1 calc R U . . .
H1B H 0.130488 0.317492 0.485405 0.032 Uiso 1 1 calc R U . . .
C2 C 0.05471(11) 0.27805(9) 0.56647(6) 0.0250(2) Uani 1 1 d . . . . .
C3 C -0.01179(11) 0.19367(9) 0.59341(6) 0.0263(3) Uani 1 1 d . . . . .
C4 C -0.08253(11) 0.19808(9) 0.63934(6) 0.0268(3) Uani 1 1 d . . . . .
H4 H -0.125172 0.140038 0.658327 0.032 Uiso 1 1 calc R U . . .
C5 C -0.09202(11) 0.28517(9) 0.65790(6) 0.0249(2) Uani 1 1 d . . . . .
C6 C -0.02867(11) 0.36943(9) 0.62907(6) 0.0255(3) Uani 1 1 d . . . . .
C7 C 0.04480(11) 0.36599(9) 0.58476(6) 0.0260(3) Uani 1 1 d . . . . .
H7 H 0.089084 0.424360 0.566549 0.031 Uiso 1 1 calc R U . . .
C8 C -0.10869(14) 0.02042(10) 0.56956(7) 0.0364(3) Uani 1 1 d . . . . .
H8A H -0.137293 0.008737 0.610668 0.044 Uiso 1 1 calc R U . . .
H8B H -0.090297 -0.036457 0.556143 0.044 Uiso 1 1 calc R U . . .
C9 C -0.20736(14) 0.02755(10) 0.52460(7) 0.0390(3) Uani 1 1 d . . . . .
H9A H -0.277252 -0.035194 0.521568 0.047 Uiso 1 1 calc R U . . .
H9B H -0.232454 0.079443 0.540475 0.047 Uiso 1 1 calc R U . . .
C10 C -0.16865(16) 0.05038(12) 0.46108(8) 0.0491(4) Uani 1 1 d . . . . .
H10A H -0.099355 0.112385 0.463826 0.074 Uiso 1 1 calc R U . . .
H10B H -0.234496 0.055771 0.433900 0.074 Uiso 1 1 calc R U . . .
H10C H -0.147058 -0.002254 0.444391 0.074 Uiso 1 1 calc R U . . .
C11 C 0.02140(12) 0.54052(9) 0.61932(6) 0.0289(3) Uani 1 1 d . . . . .
H11A H 0.003416 0.530659 0.573959 0.035 Uiso 1 1 calc R U . . .
H11B H 0.108104 0.557105 0.629899 0.035 Uiso 1 1 calc R U . . .
C12 C -0.01216(13) 0.62268(10) 0.64264(7) 0.0341(3) Uani 1 1 d . . . . .
H12A H 0.001260 0.629713 0.688185 0.041 Uiso 1 1 calc R U . . .
H12B H -0.097958 0.607556 0.629999 0.041 Uiso 1 1 calc R U . . .
C13 C 0.06309(14) 0.71779(10) 0.61656(8) 0.0379(3) Uani 1 1 d . . . . .
H13A H 0.147401 0.735307 0.631915 0.057 Uiso 1 1 calc R U . . .
H13B H 0.037114 0.770019 0.629458 0.057 Uiso 1 1 calc R U . . .
H13C H 0.053229 0.709321 0.571493 0.057 Uiso 1 1 calc R U . . .
C14 C -0.16954(11) 0.28943(10) 0.70746(6) 0.0274(3) Uani 1 1 d . . . . .
H14A H -0.216686 0.328768 0.693891 0.033 Uiso 1 1 calc R U . . .
H14B H -0.226452 0.222327 0.712625 0.033 Uiso 1 1 calc R U . . .
C15 C -0.09836(11) 0.33338(9) 0.76899(6) 0.0246(2) Uani 1 1 d . . . . .
C16 C -0.05788(11) 0.27630(9) 0.80851(6) 0.0261(3) Uani 1 1 d . . . . .
C17 C 0.01074(12) 0.31697(9) 0.86404(6) 0.0267(3) Uani 1 1 d . . . . .
H17 H 0.037949 0.277206 0.889885 0.032 Uiso 1 1 calc R U . . .
C18 C 0.04064(11) 0.41557(9) 0.88270(6) 0.0232(2) Uani 1 1 d . . . . .
C19 C -0.00264(10) 0.47072(9) 0.84416(6) 0.0232(2) Uani 1 1 d . . . . .
C20 C -0.07104(11) 0.43010(9) 0.78825(6) 0.0246(2) Uani 1 1 d . . . . .
H20 H -0.099489 0.469631 0.762829 0.030 Uiso 1 1 calc R U . . .
C21 C -0.06199(14) 0.11660(10) 0.82933(6) 0.0324(3) Uani 1 1 d . . . . .
H21A H -0.092805 0.119877 0.869356 0.039 Uiso 1 1 calc R U . . .
H21B H 0.025929 0.137194 0.836712 0.039 Uiso 1 1 calc R U . . .
C22 C -0.11732(15) 0.01344(10) 0.80011(7) 0.0392(3) Uani 1 1 d . . . . .
H22A H -0.086435 0.010869 0.760017 0.047 Uiso 1 1 calc R U . . .
H22B H -0.205093 -0.006312 0.792443 0.047 Uiso 1 1 calc R U . . .
C23 C -0.08829(16) -0.05724(11) 0.84182(8) 0.0459(4) Uani 1 1 d . . . . .
H23A H -0.001578 -0.039640 0.847661 0.069 Uiso 1 1 calc R U . . .
H23B H -0.127306 -0.124070 0.822850 0.069 Uiso 1 1 calc R U . . .
H23C H -0.117289 -0.053558 0.881815 0.069 Uiso 1 1 calc R U . . .
C24 C -0.07219(12) 0.58847(11) 0.88309(8) 0.0364(3) Uani 1 1 d . . . . .
H24A H -0.090387 0.556888 0.922259 0.044 Uiso 1 1 calc R U . . .
H24B H -0.144411 0.560377 0.852933 0.044 Uiso 1 1 calc R U . . .
C25 C -0.03857(15) 0.69735(12) 0.89340(9) 0.0488(4) Uani 1 1 d . . . . .
H25A H -0.108016 0.709327 0.906631 0.059 Uiso 1 1 calc R U . . .
H25B H -0.021041 0.727626 0.853785 0.059 Uiso 1 1 calc R U . . .
C26 C 0.06793(18) 0.74709(13) 0.94076(9) 0.0595(5) Uani 1 1 d . . . . .
H26A H 0.084624 0.817391 0.944692 0.089 Uiso 1 1 calc R U . . .
H26B H 0.137739 0.736877 0.927731 0.089 Uiso 1 1 calc R U . . .
H26C H 0.050559 0.719277 0.980578 0.089 Uiso 1 1 calc R U . . .
C27 C 0.12143(11) 0.45911(9) 0.94199(6) 0.0258(3) Uani 1 1 d . . . . .
H27A H 0.095933 0.413164 0.974746 0.031 Uiso 1 1 calc R U . . .
H27B H 0.113385 0.520885 0.955028 0.031 Uiso 1 1 calc R U . . .
C28 C 0.25133(11) 0.47953(9) 0.93434(5) 0.0241(2) Uani 1 1 d . . . . .
C29 C 0.29919(11) 0.40751(9) 0.94245(5) 0.0248(2) Uani 1 1 d . . . . .
C30 C 0.41652(12) 0.42607(9) 0.93150(6) 0.0259(3) Uani 1 1 d . . . . .
H30 H 0.447737 0.376320 0.936942 0.031 Uiso 1 1 calc R U . . .
C31 C 0.48871(11) 0.51606(9) 0.91275(5) 0.0246(2) Uani 1 1 d . . . . .
C32 C 0.44200(11) 0.58885(9) 0.90576(6) 0.0260(3) Uani 1 1 d . . . . .
C33 C 0.32457(12) 0.57030(9) 0.91671(6) 0.0262(3) Uani 1 1 d . . . . .
H33 H 0.293931 0.620520 0.912044 0.031 Uiso 1 1 calc R U . . .
C34 C 0.26456(13) 0.24098(10) 0.96506(7) 0.0332(3) Uani 1 1 d . . . . .
H34A H 0.336666 0.258259 0.995148 0.040 Uiso 1 1 calc R U . . .
H34B H 0.285121 0.226432 0.924133 0.040 Uiso 1 1 calc R U . . .
C35 C 0.16476(15) 0.15296(11) 0.98420(8) 0.0410(3) Uani 1 1 d . . . . .
H35A H 0.090615 0.141604 0.956715 0.049 Uiso 1 1 calc R U . . .
H35B H 0.150251 0.166484 1.026686 0.049 Uiso 1 1 calc R U . . .
C36 C 0.1933(2) 0.06099(12) 0.98163(9) 0.0534(5) Uani 1 1 d . . . . .
H36A H 0.199545 0.043435 0.938883 0.080 Uiso 1 1 calc R U . . .
H36B H 0.129403 0.007115 0.997607 0.080 Uiso 1 1 calc R U . . .
H36C H 0.269277 0.073225 1.006734 0.080 Uiso 1 1 calc R U . . .
C37 C 0.48455(13) 0.75860(10) 0.88995(8) 0.0356(3) Uani 1 1 d . . . . .
H37A H 0.475247 0.775304 0.932831 0.043 Uiso 1 1 calc R U . . .
H37B H 0.407509 0.743893 0.864288 0.043 Uiso 1 1 calc R U . . .
C38 C 0.58181(15) 0.84262(11) 0.86584(9) 0.0460(4) Uani 1 1 d . . . . .
H38A H 0.586088 0.826672 0.822055 0.055 Uiso 1 1 calc R U . . .
H38B H 0.659590 0.851856 0.889153 0.055 Uiso 1 1 calc R U . . .
C39 C 0.56004(19) 0.93740(13) 0.87144(13) 0.0709(7) Uani 1 1 d . . . . .
H39A H 0.485157 0.929625 0.846636 0.106 Uiso 1 1 calc R U . . .
H39B H 0.626358 0.990675 0.856622 0.106 Uiso 1 1 calc R U . . .
H39C H 0.554602 0.952927 0.914657 0.106 Uiso 1 1 calc R U . . .
C40 C 0.61577(11) 0.53515(10) 0.89995(6) 0.0276(3) Uani 1 1 d . . . . .
H40A H 0.647751 0.494887 0.926028 0.033 Uiso 1 1 calc R U . . .
H40B H 0.666195 0.604839 0.911176 0.033 Uiso 1 1 calc R U . . .
C41 C 0.62304(11) 0.51144(9) 0.83288(6) 0.0246(2) Uani 1 1 d . . . . .
C42 C 0.60461(11) 0.41626(9) 0.81183(6) 0.0247(2) Uani 1 1 d . . . . .
C43 C 0.60811(11) 0.39390(9) 0.75010(6) 0.0248(2) Uani 1 1 d . . . . .
H43 H 0.593589 0.328373 0.736449 0.030 Uiso 1 1 calc R U . . .
C44 C 0.63255(10) 0.46584(9) 0.70782(6) 0.0231(2) Uani 1 1 d . . . . .
C45 C 0.65471(11) 0.56149(9) 0.72915(6) 0.0253(2) Uani 1 1 d . . . . .
C46 C 0.64860(11) 0.58359(9) 0.79074(6) 0.0267(3) Uani 1 1 d . . . . .
H46 H 0.662070 0.648952 0.804274 0.032 Uiso 1 1 calc R U . . .
C47 C 0.58789(18) 0.25603(11) 0.83911(7) 0.0448(4) Uani 1 1 d . . . . .
H47A H 0.663667 0.264992 0.821977 0.054 Uiso 1 1 calc R U . . .
H47B H 0.520425 0.218831 0.807740 0.054 Uiso 1 1 calc R U . . .
C48 C 0.5795(2) 0.20212(15) 0.89714(9) 0.0626(5) Uani 1 1 d . . . . .
H48A H 0.508207 0.200980 0.916207 0.075 Uiso 1 1 calc R U . . .
H48B H 0.568809 0.133542 0.886374 0.075 Uiso 1 1 calc R U . . .
C49 C 0.6868(3) 0.2474(2) 0.94245(12) 0.0932(9) Uani 1 1 d . . . . .
H49A H 0.757657 0.248356 0.923924 0.140 Uiso 1 1 calc R U . . .
H49B H 0.677527 0.209163 0.978904 0.140 Uiso 1 1 calc R U . . .
H49C H 0.696135 0.314493 0.954491 0.140 Uiso 1 1 calc R U . . .
C50 C 0.73527(15) 0.73072(10) 0.70635(8) 0.0404(3) Uani 1 1 d . . . . .
H50A H 0.805490 0.741341 0.736685 0.048 Uiso 1 1 calc R U . . .
H50B H 0.678408 0.752358 0.726188 0.048 Uiso 1 1 calc R U . . .
C51 C 0.77355(16) 0.78738(12) 0.65050(9) 0.0479(4) Uani 1 1 d . . . . .
H51A H 0.814393 0.857744 0.663774 0.057 Uiso 1 1 calc R U . . .
H51B H 0.832063 0.765878 0.632208 0.057 Uiso 1 1 calc R U . . .
C52 C 0.67184(18) 0.77508(13) 0.60186(8) 0.0515(4) Uani 1 1 d . . . . .
H52A H 0.703205 0.811557 0.566412 0.077 Uiso 1 1 calc R U . . .
H52B H 0.615977 0.800169 0.618733 0.077 Uiso 1 1 calc R U . . .
H52C H 0.630112 0.705522 0.588770 0.077 Uiso 1 1 calc R U . . .
C53 C 0.63119(11) 0.43939(9) 0.64011(6) 0.0247(2) Uani 1 1 d . . . . .
H53A H 0.678572 0.498695 0.620109 0.030 Uiso 1 1 calc R U . . .
H53B H 0.669232 0.391100 0.636139 0.030 Uiso 1 1 calc R U . . .
C54 C 0.50513(11) 0.39688(9) 0.60748(5) 0.0231(2) Uani 1 1 d . . . . .
C55 C 0.43714(11) 0.29686(9) 0.60567(6) 0.0249(2) Uani 1 1 d . . . . .
C56 C 0.32022(11) 0.25924(9) 0.57680(6) 0.0262(3) Uani 1 1 d . . . . .
H56 H 0.274676 0.190953 0.576010 0.031 Uiso 1 1 calc R U . . .
C57 C 0.26904(11) 0.32033(9) 0.54904(6) 0.0246(2) Uani 1 1 d . . . . .
C58 C 0.33787(11) 0.42024(9) 0.54983(6) 0.0247(2) Uani 1 1 d . . . . .
C59 C 0.45446(11) 0.45772(9) 0.57904(6) 0.0247(2) Uani 1 1 d . . . . .
H59 H 0.500258 0.525938 0.579599 0.030 Uiso 1 1 calc R U . . .
C60 C 0.43461(16) 0.13731(11) 0.62395(9) 0.0485(4) Uani 1 1 d D U . . .
H60A H 0.410397 0.117376 0.579579 0.058 Uiso 0.705(6) 1 calc R U P A 1
H60B H 0.362404 0.114128 0.645952 0.058 Uiso 0.705(6) 1 calc R U P A 1
H60C H 0.441969 0.115501 0.581822 0.058 Uiso 0.295(6) 1 calc R U P A 2
H60D H 0.348590 0.117951 0.628535 0.058 Uiso 0.295(6) 1 calc R U P A 2
C61 C 0.5244(3) 0.0948(2) 0.64959(19) 0.0515(9) Uani 0.705(6) 1 d D U P A 1
H61A H 0.596720 0.120717 0.627800 0.062 Uiso 0.705(6) 1 calc R U P A 1
H61B H 0.548533 0.116955 0.693694 0.062 Uiso 0.705(6) 1 calc R U P A 1
C61A C 0.4945(9) 0.0859(8) 0.6740(5) 0.075(2) Uani 0.295(6) 1 d D U P A 2
H61C H 0.541200 0.130990 0.709736 0.090 Uiso 0.295(6) 1 calc R U P A 2
H61D H 0.436129 0.025213 0.687994 0.090 Uiso 0.295(6) 1 calc R U P A 2
C62 C 0.4780(4) -0.0121(2) 0.6435(3) 0.119(2) Uani 0.705(6) 1 d D U P A 1
H62A H 0.411331 -0.038396 0.668388 0.179 Uiso 0.705(6) 1 calc R U P A 1
H62B H 0.541509 -0.034845 0.657809 0.179 Uiso 0.705(6) 1 calc R U P A 1
H62C H 0.449993 -0.034773 0.600202 0.179 Uiso 0.705(6) 1 calc R U P A 1
C62A C 0.5695(9) 0.0675(7) 0.6307(5) 0.087(3) Uani 0.295(6) 1 d D U P A 2
H62D H 0.518819 0.019848 0.597609 0.130 Uiso 0.295(6) 1 calc R U P A 2
H62E H 0.624379 0.041355 0.652291 0.130 Uiso 0.295(6) 1 calc R U P A 2
H62F H 0.615493 0.128779 0.613116 0.130 Uiso 0.295(6) 1 calc R U P A 2
C63 C 0.34180(13) 0.58049(9) 0.52830(6) 0.0300(3) Uani 1 1 d . . . . .
H63A H 0.417157 0.602599 0.508885 0.036 Uiso 1 1 calc R U . . .
H63B H 0.361044 0.601551 0.572707 0.036 Uiso 1 1 calc R U . . .
C64 C 0.25741(14) 0.62408(11) 0.49838(7) 0.0359(3) Uani 1 1 d . . . . .
H64A H 0.184226 0.604037 0.519613 0.043 Uiso 1 1 calc R U . . .
H64B H 0.233796 0.598140 0.454874 0.043 Uiso 1 1 calc R U . . .
C65 C 0.3139(2) 0.73468(13) 0.50088(10) 0.0581(5) Uani 1 1 d . . . . .
H65A H 0.336769 0.760635 0.543914 0.087 Uiso 1 1 calc R U . . .
H65B H 0.256459 0.760252 0.481487 0.087 Uiso 1 1 calc R U . . .
H65C H 0.385113 0.754770 0.478861 0.087 Uiso 1 1 calc R U . . .
O11 O 0.16658(11) 0.71810(7) 0.79657(6) 0.0434(3) Uani 1 1 d . . . . .
H11 H 0.124802 0.670095 0.814938 0.065 Uiso 1 1 calc R U . . .
C66 C 0.24322(13) 0.69182(10) 0.76424(6) 0.0317(3) Uani 1 1 d . . . . .
C67 C 0.32589(14) 0.76398(11) 0.73471(7) 0.0376(3) Uani 1 1 d . . . . .
H67 H 0.327577 0.828850 0.735873 0.045 Uiso 1 1 calc R U . . .
C68 C 0.40605(14) 0.73954(12) 0.70343(7) 0.0408(3) Uani 1 1 d . . . . .
H68 H 0.463205 0.788306 0.682940 0.049 Uiso 1 1 calc R U . . .
C69 C 0.40426(13) 0.64521(12) 0.70154(7) 0.0366(3) Uani 1 1 d . . . . .
H69 H 0.460673 0.630122 0.680280 0.044 Uiso 1 1 calc R U . . .
C70 C 0.32052(12) 0.57250(10) 0.73052(6) 0.0318(3) Uani 1 1 d . . . . .
C71 C 0.23950(12) 0.59707(10) 0.76171(6) 0.0306(3) Uani 1 1 d . . . . .
H71 H 0.181049 0.548144 0.781459 0.037 Uiso 1 1 calc R U . . .
C72 C 0.31640(15) 0.46969(12) 0.72962(8) 0.0445(4) Uani 1 1 d . . . . .
H72A H 0.345178 0.456884 0.770575 0.067 Uiso 1 1 calc R U . . .
H72B H 0.367380 0.461292 0.699508 0.067 Uiso 1 1 calc R U . . .
H72C H 0.233954 0.423703 0.718169 0.067 Uiso 1 1 calc R U . . .
O12 O 0.24394(12) 0.91675(8) 0.83935(5) 0.0500(3) Uani 1 1 d . . . . .
H12 H 0.217345 0.856962 0.827860 0.075 Uiso 1 1 calc R U . . .
C73 C 0.21154(14) 0.96712(10) 0.79454(7) 0.0346(3) Uani 1 1 d . . . . .
C74 C 0.13660(14) 0.92080(11) 0.74174(7) 0.0390(3) Uani 1 1 d . . . . .
H74 H 0.106051 0.851488 0.735351 0.047 Uiso 1 1 calc R U . . .
C75 C 0.10686(15) 0.97697(13) 0.69842(8) 0.0453(4) Uani 1 1 d . . . . .
H75 H 0.056796 0.945780 0.661766 0.054 Uiso 1 1 calc R U . . .
C76 C 0.14893(15) 1.07761(13) 0.70775(8) 0.0454(4) Uani 1 1 d . . . . .
H76 H 0.126389 1.114860 0.677918 0.054 Uiso 1 1 calc R U . . .
C77 C 0.22404(14) 1.12470(11) 0.76050(8) 0.0396(3) Uani 1 1 d . . . . .
C78 C 0.25496(14) 1.06848(11) 0.80360(7) 0.0378(3) Uani 1 1 d . . . . .
H78 H 0.306543 1.099791 0.839793 0.045 Uiso 1 1 calc R U . . .
C79 C 0.2695(2) 1.23464(13) 0.77046(10) 0.0611(5) Uani 1 1 d . . . . .
H79A H 0.201744 1.254963 0.772763 0.092 Uiso 1 1 calc R U . . .
H79B H 0.313266 1.264604 0.736076 0.092 Uiso 1 1 calc R U . . .
H79C H 0.322903 1.255789 0.809009 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.3900(15) . ?
O1 C8 1.4362(17) . ?
O2 C6 1.3755(15) . ?
O2 C11 1.4267(16) . ?
O3 C16 1.3734(15) . ?
O3 C21 1.4272(16) . ?
O4 C19 1.4023(14) . ?
O4 C24 1.4452(15) . ?
O5 C29 1.3826(16) . ?
O5 C34 1.4271(15) . ?
O6 C32 1.3757(16) . ?
O6 C37 1.4169(16) . ?
O7 C42 1.3784(15) . ?
O7 C47 1.4182(17) . ?
O8 C45 1.3801(15) . ?
O8 C50 1.4232(17) . ?
O9 C55 1.3798(15) . ?
O9 C60 1.4069(17) . ?
O10 C58 1.3779(15) . ?
O10 C63 1.4283(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5196(18) . ?
C1 C57 1.5165(17) . ?
C2 C3 1.3883(18) . ?
C2 C7 1.3992(17) . ?
C3 C4 1.3960(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3865(18) . ?
C5 C6 1.3979(18) . ?
C5 C14 1.5146(18) . ?
C6 C7 1.3888(18) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.514(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5073(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5138(17) . ?
C15 C16 1.4038(17) . ?
C15 C20 1.3829(17) . ?
C16 C17 1.3872(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.4005(17) . ?
C18 C19 1.3876(17) . ?
C18 C27 1.5166(17) . ?
C19 C20 1.3930(18) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5095(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.521(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.508(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5173(17) . ?
C28 C29 1.3980(17) . ?
C28 C33 1.3914(18) . ?
C29 C30 1.3917(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.3882(18) . ?
C31 C32 1.3966(18) . ?
C31 C40 1.5155(17) . ?
C32 C33 1.3927(18) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.509(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.506(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.522(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.5161(17) . ?
C41 C42 1.3949(17) . ?
C41 C46 1.3931(18) . ?
C42 C43 1.3887(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.3932(17) . ?
C44 C45 1.3928(17) . ?
C44 C53 1.5170(17) . ?
C45 C46 1.3919(18) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.508(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.482(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.509(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.505(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.5158(17) . ?
C54 C55 1.3935(17) . ?
C54 C59 1.3950(17) . ?
C55 C56 1.3946(18) . ?
C56 H56 0.9500 . ?
C56 C57 1.3959(17) . ?
C57 C58 1.3957(18) . ?
C58 C59 1.3940(18) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C60 C61 1.522(3) . ?
C60 C61A 1.617(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.462(4) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.459(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.5116(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.513(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O11 H11 0.8400 . ?
O11 C66 1.3761(16) . ?
C66 C67 1.385(2) . ?
C66 C71 1.3822(19) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.384(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.389(2) . ?
C70 C71 1.3938(19) . ?
C70 C72 1.500(2) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O12 H12 0.8400 . ?
O12 C73 1.3625(18) . ?
C73 C74 1.386(2) . ?
C73 C78 1.389(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.389(2) . ?
C77 C78 1.389(2) . ?
C77 C79 1.508(2) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C8 116.19(11) . . ?
C6 O2 C11 116.88(10) . . ?
C16 O3 C21 117.74(10) . . ?
C19 O4 C24 112.58(9) . . ?
C29 O5 C34 118.01(10) . . ?
C32 O6 C37 118.85(11) . . ?
C42 O7 C47 117.84(10) . . ?
C45 O8 C50 118.10(11) . . ?
C55 O9 C60 118.12(11) . . ?
C58 O10 C63 118.31(10) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C57 C1 H1A 109.4 . . ?
C57 C1 H1B 109.4 . . ?
C57 C1 C2 111.36(10) . . ?
C3 C2 C1 122.21(11) . . ?
C3 C2 C7 118.26(12) . . ?
C7 C2 C1 119.49(11) . . ?
O1 C3 C4 122.12(12) . . ?
C2 C3 O1 117.49(12) . . ?
C2 C3 C4 120.34(11) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.55(12) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.07(12) . . ?
C4 C5 C14 121.34(11) . . ?
C6 C5 C14 120.59(11) . . ?
O2 C6 C5 116.03(11) . . ?
O2 C6 C7 123.41(11) . . ?
C7 C6 C5 120.55(11) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.14(12) . . ?
C6 C7 H7 119.4 . . ?
O1 C8 H8A 109.0 . . ?
O1 C8 H8B 109.0 . . ?
O1 C8 C9 112.93(11) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.34(14) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.9 . . ?
O2 C11 H11B 109.9 . . ?
O2 C11 C12 109.00(11) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 109.75(12) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 108.9 . . ?
C5 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C5 113.15(10) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C16 C15 C14 120.50(11) . . ?
C20 C15 C14 121.69(11) . . ?
C20 C15 C16 117.81(11) . . ?
O3 C16 C15 115.52(11) . . ?
O3 C16 C17 123.71(11) . . ?
C17 C16 C15 120.77(12) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.22(11) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C27 119.85(11) . . ?
C19 C18 C17 117.61(11) . . ?
C19 C18 C27 122.49(11) . . ?
C18 C19 O4 119.98(11) . . ?
C18 C19 C20 121.21(11) . . ?
C20 C19 O4 118.77(11) . . ?
C15 C20 C19 121.33(11) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O3 C21 H21A 110.0 . . ?
O3 C21 H21B 110.0 . . ?
O3 C21 C22 108.31(12) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.59(13) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.8 . . ?
O4 C24 H24B 109.8 . . ?
O4 C24 C25 109.27(11) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C24 C25 C26 114.20(16) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C27 H27A 109.3 . . ?
C18 C27 H27B 109.3 . . ?
C18 C27 C28 111.69(10) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C29 C28 C27 121.40(11) . . ?
C33 C28 C27 120.10(11) . . ?
C33 C28 C29 118.45(12) . . ?
O5 C29 C28 116.12(11) . . ?
O5 C29 C30 123.53(11) . . ?
C30 C29 C28 120.34(12) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.10(11) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 118.74(12) . . ?
C30 C31 C40 120.77(11) . . ?
C32 C31 C40 120.48(12) . . ?
O6 C32 C31 115.94(11) . . ?
O6 C32 C33 123.88(11) . . ?
C33 C32 C31 120.17(12) . . ?
C28 C33 C32 121.17(11) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
O5 C34 H34A 110.1 . . ?
O5 C34 H34B 110.1 . . ?
O5 C34 C35 107.87(12) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.20(14) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 H37A 110.2 . . ?
O6 C37 H37B 110.2 . . ?
O6 C37 C38 107.38(12) . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C37 C38 C39 111.87(15) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.2 . . ?
C31 C40 H40B 109.2 . . ?
C31 C40 C41 112.05(10) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C42 C41 C40 120.54(11) . . ?
C46 C41 C40 121.23(11) . . ?
C46 C41 C42 118.23(11) . . ?
O7 C42 C41 116.11(11) . . ?
O7 C42 C43 123.28(11) . . ?
C43 C42 C41 120.61(12) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.18(11) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C53 120.47(11) . . ?
C45 C44 C43 118.25(11) . . ?
C45 C44 C53 121.26(11) . . ?
O8 C45 C44 115.93(11) . . ?
O8 C45 C46 123.45(11) . . ?
C46 C45 C44 120.61(11) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.08(11) . . ?
C45 C46 H46 119.5 . . ?
O7 C47 H47A 110.4 . . ?
O7 C47 H47B 110.4 . . ?
O7 C47 C48 106.71(13) . . ?
H47A C47 H47B 108.6 . . ?
C48 C47 H47A 110.4 . . ?
C48 C47 H47B 110.4 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 C47 112.6(2) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C50 H50A 110.3 . . ?
O8 C50 H50B 110.3 . . ?
O8 C50 C51 107.03(13) . . ?
H50A C50 H50B 108.6 . . ?
C51 C50 H50A 110.3 . . ?
C51 C50 H50B 110.3 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.76(14) . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C44 C53 H53A 109.3 . . ?
C44 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 C44 111.77(10) . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C55 C54 C53 120.98(11) . . ?
C55 C54 C59 118.65(11) . . ?
C59 C54 C53 120.37(11) . . ?
O9 C55 C54 116.29(11) . . ?
O9 C55 C56 123.44(11) . . ?
C54 C55 C56 120.27(11) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.05(12) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C1 120.06(11) . . ?
C58 C57 C1 121.24(11) . . ?
C58 C57 C56 118.69(11) . . ?
O10 C58 C57 116.07(11) . . ?
O10 C58 C59 123.81(11) . . ?
C59 C58 C57 120.12(11) . . ?
C54 C59 H59 119.4 . . ?
C58 C59 C54 121.20(12) . . ?
C58 C59 H59 119.4 . . ?
O9 C60 H60A 110.5 . . ?
O9 C60 H60B 110.5 . . ?
O9 C60 H60C 109.8 . . ?
O9 C60 H60D 109.8 . . ?
O9 C60 C61 106.23(16) . . ?
O9 C60 C61A 109.4(4) . . ?
H60A C60 H60B 108.7 . . ?
H60C C60 H60D 108.2 . . ?
C61 C60 H60A 110.5 . . ?
C61 C60 H60B 110.5 . . ?
C61A C60 H60C 109.8 . . ?
C61A C60 H60D 109.8 . . ?
C60 C61 H61A 108.9 . . ?
C60 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 C60 113.3(2) . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C60 C61A H61C 113.1 . . ?
C60 C61A H61D 113.1 . . ?
H61C C61A H61D 110.5 . . ?
C62A C61A C60 93.1(7) . . ?
C62A C61A H61C 113.1 . . ?
C62A C61A H61D 113.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
O10 C63 H63A 110.2 . . ?
O10 C63 H63B 110.2 . . ?
O10 C63 C64 107.69(11) . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C63 C64 C65 111.82(14) . . ?
H64A C64 H64B 107.9 . . ?
C65 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 O11 H11 109.5 . . ?
O11 C66 C67 117.75(12) . . ?
O11 C66 C71 121.52(12) . . ?
C71 C66 C67 120.72(13) . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.57(14) . . ?
C68 C67 H67 120.7 . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.09(14) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.41(13) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 C71 118.44(13) . . ?
C69 C70 C72 121.80(13) . . ?
C71 C70 C72 119.75(13) . . ?
C66 C71 C70 120.75(13) . . ?
C66 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 O12 H12 109.5 . . ?
O12 C73 C74 122.41(13) . . ?
O12 C73 C78 117.64(14) . . ?
C74 C73 C78 119.94(14) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 C73 119.09(14) . . ?
C75 C74 H74 120.5 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 120.96(15) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.38(15) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 C78 118.66(14) . . ?
C76 C77 C79 120.10(15) . . ?
C78 C77 C79 121.24(16) . . ?
C73 C78 H78 119.5 . . ?
C77 C78 C73 120.96(14) . . ?
C77 C78 H78 119.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 179.79(11) . . . . ?
O1 C8 C9 C10 55.91(17) . . . . ?
O2 C6 C7 C2 -177.46(11) . . . . ?
O2 C11 C12 C13 176.71(11) . . . . ?
O3 C16 C17 C18 -178.49(12) . . . . ?
O3 C21 C22 C23 -179.85(12) . . . . ?
O4 C19 C20 C15 177.64(10) . . . . ?
O4 C24 C25 C26 -61.85(18) . . . . ?
O5 C29 C30 C31 -178.24(11) . . . . ?
O5 C34 C35 C36 173.96(13) . . . . ?
O6 C32 C33 C28 179.31(11) . . . . ?
O6 C37 C38 C39 -175.03(16) . . . . ?
O7 C42 C43 C44 -178.44(11) . . . . ?
O7 C47 C48 C49 -68.0(2) . . . . ?
O8 C45 C46 C41 179.97(11) . . . . ?
O8 C50 C51 C52 59.85(19) . . . . ?
O9 C55 C56 C57 -179.00(12) . . . . ?
O9 C60 C61 C62 -179.7(4) . . . . ?
O9 C60 C61A C62A -98.3(6) . . . . ?
O10 C58 C59 C54 -178.94(11) . . . . ?
O10 C63 C64 C65 -176.31(13) . . . . ?
C1 C2 C3 O1 -2.46(17) . . . . ?
C1 C2 C3 C4 175.17(11) . . . . ?
C1 C2 C7 C6 -177.29(11) . . . . ?
C1 C57 C58 O10 -3.07(17) . . . . ?
C1 C57 C58 C59 177.41(11) . . . . ?
C2 C1 C57 C56 88.79(14) . . . . ?
C2 C1 C57 C58 -89.95(14) . . . . ?
C2 C3 C4 C5 2.28(19) . . . . ?
C3 O1 C8 C9 59.10(16) . . . . ?
C3 C2 C7 C6 0.57(18) . . . . ?
C3 C4 C5 C6 0.21(18) . . . . ?
C3 C4 C5 C14 179.59(11) . . . . ?
C4 C5 C6 O2 177.14(11) . . . . ?
C4 C5 C6 C7 -2.28(18) . . . . ?
C4 C5 C14 C15 103.65(14) . . . . ?
C5 C6 C7 C2 1.92(19) . . . . ?
C5 C14 C15 C16 -81.04(15) . . . . ?
C5 C14 C15 C20 98.99(14) . . . . ?
C6 O2 C11 C12 177.72(11) . . . . ?
C6 C5 C14 C15 -77.00(15) . . . . ?
C7 C2 C3 O1 179.75(11) . . . . ?
C7 C2 C3 C4 -2.63(18) . . . . ?
C8 O1 C3 C2 -142.56(12) . . . . ?
C8 O1 C3 C4 39.86(16) . . . . ?
C11 O2 C6 C5 178.30(11) . . . . ?
C11 O2 C6 C7 -2.29(18) . . . . ?
C14 C5 C6 O2 -2.24(17) . . . . ?
C14 C5 C6 C7 178.34(11) . . . . ?
C14 C15 C16 O3 -2.91(17) . . . . ?
C14 C15 C16 C17 177.85(12) . . . . ?
C14 C15 C20 C19 -178.17(11) . . . . ?
C15 C16 C17 C18 0.69(19) . . . . ?
C16 O3 C21 C22 175.20(11) . . . . ?
C16 C15 C20 C19 1.85(18) . . . . ?
C16 C17 C18 C19 1.14(18) . . . . ?
C16 C17 C18 C27 -176.65(12) . . . . ?
C17 C18 C19 O4 -179.11(10) . . . . ?
C17 C18 C19 C20 -1.47(18) . . . . ?
C17 C18 C27 C28 76.51(14) . . . . ?
C18 C19 C20 C15 -0.03(18) . . . . ?
C18 C27 C28 C29 -86.85(14) . . . . ?
C18 C27 C28 C33 90.76(14) . . . . ?
C19 O4 C24 C25 -174.56(12) . . . . ?
C19 C18 C27 C28 -101.17(13) . . . . ?
C20 C15 C16 O3 177.07(11) . . . . ?
C20 C15 C16 C17 -2.17(18) . . . . ?
C21 O3 C16 C15 -174.76(11) . . . . ?
C21 O3 C16 C17 4.46(19) . . . . ?
C24 O4 C19 C18 -103.81(13) . . . . ?
C24 O4 C19 C20 78.49(14) . . . . ?
C27 C18 C19 O4 -1.39(17) . . . . ?
C27 C18 C19 C20 176.25(11) . . . . ?
C27 C28 C29 O5 -5.23(17) . . . . ?
C27 C28 C29 C30 176.04(11) . . . . ?
C27 C28 C33 C32 -176.07(11) . . . . ?
C28 C29 C30 C31 0.40(18) . . . . ?
C29 O5 C34 C35 -176.15(11) . . . . ?
C29 C28 C33 C32 1.61(18) . . . . ?
C29 C30 C31 C32 0.85(18) . . . . ?
C29 C30 C31 C40 -179.03(11) . . . . ?
C30 C31 C32 O6 179.42(10) . . . . ?
C30 C31 C32 C33 -0.86(18) . . . . ?
C30 C31 C40 C41 91.83(14) . . . . ?
C31 C32 C33 C28 -0.38(19) . . . . ?
C31 C40 C41 C42 -85.67(14) . . . . ?
C31 C40 C41 C46 94.58(14) . . . . ?
C32 O6 C37 C38 -178.20(12) . . . . ?
C32 C31 C40 C41 -88.05(14) . . . . ?
C33 C28 C29 O5 177.12(10) . . . . ?
C33 C28 C29 C30 -1.61(18) . . . . ?
C34 O5 C29 C28 173.14(11) . . . . ?
C34 O5 C29 C30 -8.17(18) . . . . ?
C37 O6 C32 C31 -169.18(11) . . . . ?
C37 O6 C32 C33 11.12(19) . . . . ?
C40 C31 C32 O6 -0.69(17) . . . . ?
C40 C31 C32 C33 179.02(11) . . . . ?
C40 C41 C42 O7 -1.86(17) . . . . ?
C40 C41 C42 C43 178.29(11) . . . . ?
C40 C41 C46 C45 -179.73(11) . . . . ?
C41 C42 C43 C44 1.39(19) . . . . ?
C42 O7 C47 C48 172.12(14) . . . . ?
C42 C41 C46 C45 0.51(18) . . . . ?
C42 C43 C44 C45 0.64(18) . . . . ?
C42 C43 C44 C53 -177.57(11) . . . . ?
C43 C44 C45 O8 179.36(11) . . . . ?
C43 C44 C45 C46 -2.08(18) . . . . ?
C43 C44 C53 C54 80.23(14) . . . . ?
C44 C45 C46 C41 1.52(19) . . . . ?
C44 C53 C54 C55 -87.96(14) . . . . ?
C44 C53 C54 C59 91.45(14) . . . . ?
C45 O8 C50 C51 169.28(12) . . . . ?
C45 C44 C53 C54 -97.92(13) . . . . ?
C46 C41 C42 O7 177.90(11) . . . . ?
C46 C41 C42 C43 -1.95(18) . . . . ?
C47 O7 C42 C41 -167.79(13) . . . . ?
C47 O7 C42 C43 12.1(2) . . . . ?
C50 O8 C45 C44 -162.50(12) . . . . ?
C50 O8 C45 C46 18.99(19) . . . . ?
C53 C44 C45 O8 -2.44(17) . . . . ?
C53 C44 C45 C46 176.11(11) . . . . ?
C53 C54 C55 O9 -2.34(17) . . . . ?
C53 C54 C55 C56 178.37(11) . . . . ?
C53 C54 C59 C58 -178.76(11) . . . . ?
C54 C55 C56 C57 0.24(19) . . . . ?
C55 O9 C60 C61 170.6(2) . . . . ?
C55 O9 C60 C61A -164.2(4) . . . . ?
C55 C54 C59 C58 0.67(18) . . . . ?
C55 C56 C57 C1 -177.81(11) . . . . ?
C55 C56 C57 C58 0.96(19) . . . . ?
C56 C57 C58 O10 178.17(11) . . . . ?
C56 C57 C58 C59 -1.34(18) . . . . ?
C57 C1 C2 C3 -102.61(13) . . . . ?
C57 C1 C2 C7 75.16(14) . . . . ?
C57 C58 C59 C54 0.54(18) . . . . ?
C58 O10 C63 C64 -172.61(11) . . . . ?
C59 C54 C55 O9 178.24(11) . . . . ?
C59 C54 C55 C56 -1.05(18) . . . . ?
C60 O9 C55 C54 -170.24(13) . . . . ?
C60 O9 C55 C56 9.0(2) . . . . ?
C63 O10 C58 C57 169.58(11) . . . . ?
C63 O10 C58 C59 -10.93(18) . . . . ?
O11 C66 C67 C68 178.15(14) . . . . ?
O11 C66 C71 C70 -177.76(13) . . . . ?
C66 C67 C68 C69 0.0(2) . . . . ?
C67 C66 C71 C70 1.4(2) . . . . ?
C67 C68 C69 C70 0.8(2) . . . . ?
C68 C69 C70 C71 -0.5(2) . . . . ?
C68 C69 C70 C72 -179.73(15) . . . . ?
C69 C70 C71 C66 -0.6(2) . . . . ?
C71 C66 C67 C68 -1.0(2) . . . . ?
C72 C70 C71 C66 178.65(14) . . . . ?
O12 C73 C74 C75 179.49(15) . . . . ?
O12 C73 C78 C77 -178.80(14) . . . . ?
C73 C74 C75 C76 -1.2(3) . . . . ?
C74 C73 C78 C77 0.3(2) . . . . ?
C74 C75 C76 C77 1.2(3) . . . . ?
C75 C76 C77 C78 -0.5(2) . . . . ?
C75 C76 C77 C79 -179.87(17) . . . . ?
C76 C77 C78 C73 -0.3(2) . . . . ?
C78 C73 C74 C75 0.5(2) . . . . ?
C79 C77 C78 C73 179.14(15) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
