# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_d8v21030
_database_code_depnum_ccdc_archive 'CCDC 2115907'
loop_
_audit_author_name
_audit_author_address
'he huowang'
;South China Normal University
China
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H68 O4'
_chemical_formula_weight         949.22

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'

_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'

_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. 
;

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                   27.6563(10)
_cell_length_b                   19.8177(7)
_cell_length_c                   20.4671(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11217.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7813
_cell_measurement_theta_min      4.716
_cell_measurement_theta_max      50.990

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             4064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83833
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.990
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             9873
_reflns_number_gt                4291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0051(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9873
_refine_ls_number_parameters     741
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.2116
_refine_ls_R_factor_gt           0.1190
_refine_ls_wR_factor_ref         0.4013
_refine_ls_wR_factor_gt          0.3161
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003

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 0.32798(19) 0.7793(2) 0.2463(3) 0.0851(14) Uani 1 1 d . . . . .
C2 C 0.3546(2) 0.7329(3) 0.2094(3) 0.1004(17) Uani 1 1 d . . . . .
H2A H 0.3570 0.7389 0.1644 0.120 Uiso 1 1 calc R U . . .
C3 C 0.37773(19) 0.6778(3) 0.2384(3) 0.0980(17) Uani 1 1 d . . . . .
H3 H 0.3956 0.6482 0.2127 0.118 Uiso 1 1 calc R U . . .
C4 C 0.37426(17) 0.6671(3) 0.3045(3) 0.0812(14) Uani 1 1 d . . . . .
C5 C 0.35581(19) 0.7199(3) 0.3425(3) 0.0905(16) Uani 1 1 d . . . . .
H5 H 0.3589 0.7179 0.3877 0.109 Uiso 1 1 calc R U . . .
C6 C 0.33308(19) 0.7749(3) 0.3145(3) 0.0891(15) Uani 1 1 d . . . . .
H6 H 0.3211 0.8091 0.3410 0.107 Uiso 1 1 calc R U . . .
C7 C 0.37563(17) 0.5987(3) 0.3337(3) 0.0832(14) Uani 1 1 d . . . . .
C8 C 0.38052(18) 0.5878(3) 0.4009(3) 0.0907(16) Uani 1 1 d . . . . .
H8 H 0.3977 0.6186 0.4261 0.109 Uiso 1 1 calc R U . . .
C9 C 0.3601(2) 0.5317(3) 0.4301(3) 0.0950(16) Uani 1 1 d . . . . .
H9 H 0.3640 0.5250 0.4748 0.114 Uiso 1 1 calc R U . . .
C10 C 0.33359(18) 0.4848(2) 0.3937(3) 0.0808(14) Uani 1 1 d . . . . .
C11 C 0.33699(19) 0.4907(3) 0.3258(3) 0.0870(15) Uani 1 1 d . . . . .
H11 H 0.3252 0.4559 0.2998 0.104 Uiso 1 1 calc R U . . .
C12 C 0.35704(19) 0.5456(2) 0.2967(3) 0.0846(14) Uani 1 1 d . . . . .
H12 H 0.3584 0.5478 0.2514 0.101 Uiso 1 1 calc R U . . .
C13 C 0.29292(18) 0.4466(2) 0.4243(3) 0.0806(14) Uani 1 1 d . . . . .
C14 C 0.24907(18) 0.4900(2) 0.4101(3) 0.0767(13) Uani 1 1 d . . . . .
C15 C 0.22186(17) 0.4811(2) 0.3541(3) 0.0804(14) Uani 1 1 d . . . . .
H15 H 0.2184 0.4379 0.3369 0.096 Uiso 1 1 calc R U . . .
C16 C 0.19981(17) 0.5345(2) 0.3233(3) 0.0778(14) Uani 1 1 d . . . . .
H16 H 0.1817 0.5268 0.2857 0.093 Uiso 1 1 calc R U . . .
C17 C 0.20421(15) 0.6004(2) 0.3477(2) 0.0707(12) Uani 1 1 d . . . . .
C18 C 0.22354(17) 0.6064(2) 0.4104(2) 0.0759(13) Uani 1 1 d . . . . .
H18 H 0.2215 0.6475 0.4321 0.091 Uiso 1 1 calc R U . . .
C19 C 0.24562(19) 0.5526(2) 0.4406(3) 0.0848(14) Uani 1 1 d . . . . .
H19 H 0.2585 0.5581 0.4822 0.102 Uiso 1 1 calc R U . . .
C20 C 0.20255(15) 0.6612(2) 0.3047(2) 0.0666(12) Uani 1 1 d . . . . .
C21 C 0.19798(16) 0.7270(2) 0.3288(2) 0.0726(12) Uani 1 1 d . . . . .
H21 H 0.1809 0.7345 0.3673 0.087 Uiso 1 1 calc R U . . .
C22 C 0.21831(17) 0.7807(2) 0.2966(3) 0.0766(13) Uani 1 1 d . . . . .
H22 H 0.2154 0.8238 0.3141 0.092 Uiso 1 1 calc R U . . .
C23 C 0.24301(18) 0.7720(2) 0.2385(3) 0.0777(13) Uani 1 1 d . . . . .
C24 C 0.23913(19) 0.7090(2) 0.2092(2) 0.0837(14) Uani 1 1 d . . . . .
H24 H 0.2501 0.7034 0.1666 0.100 Uiso 1 1 calc R U . . .
C25 C 0.21963(18) 0.6548(2) 0.2414(3) 0.0811(14) Uani 1 1 d . . . . .
H25 H 0.2178 0.6133 0.2205 0.097 Uiso 1 1 calc R U . . .
C26 C 0.28597(18) 0.8155(2) 0.2181(2) 0.0809(14) Uani 1 1 d . . . . .
C27 C 0.28576(19) 0.8719(2) 0.1809(2) 0.0800(14) Uani 1 1 d . . . . .
C28 C 0.3313(2) 0.9066(2) 0.1652(3) 0.0845(15) Uani 1 1 d . . . . .
C29 C 0.3658(2) 0.9224(3) 0.2097(3) 0.0961(17) Uani 1 1 d . . . . .
H29 H 0.3617 0.9110 0.2535 0.115 Uiso 1 1 calc R U . . .
C30 C 0.4084(2) 0.9565(3) 0.1887(5) 0.123(2) Uani 1 1 d . . . . .
H30 H 0.4325 0.9672 0.2187 0.148 Uiso 1 1 calc R U . . .
C31 C 0.4138(3) 0.9739(3) 0.1228(6) 0.125(3) Uani 1 1 d . . . . .
C32 C 0.3800(3) 0.9586(4) 0.0803(5) 0.134(3) Uani 1 1 d . . . . .
H32 H 0.3840 0.9699 0.0366 0.161 Uiso 1 1 calc R U . . .
C33 C 0.3391(2) 0.9263(3) 0.1003(3) 0.1088(19) Uani 1 1 d . . . . .
H33 H 0.3153 0.9168 0.0695 0.131 Uiso 1 1 calc R U . . .
C34 C 0.2404(2) 0.9019(3) 0.1555(2) 0.0799(14) Uani 1 1 d . . . . .
C35 C 0.2331(2) 0.9706(3) 0.1586(3) 0.0936(16) Uani 1 1 d . . . . .
H35 H 0.2575 0.9977 0.1755 0.112 Uiso 1 1 calc R U . . .
C36 C 0.1913(3) 1.0006(3) 0.1378(3) 0.111(2) Uani 1 1 d . . . . .
H36 H 0.1875 1.0471 0.1403 0.134 Uiso 1 1 calc R U . . .
C37 C 0.1544(3) 0.9598(5) 0.1127(3) 0.117(2) Uani 1 1 d . . . . .
C38 C 0.1612(3) 0.8925(5) 0.1068(4) 0.138(3) Uani 1 1 d . . . . .
H38 H 0.1374 0.8653 0.0886 0.165 Uiso 1 1 calc R U . . .
C39 C 0.2042(2) 0.8651(3) 0.1281(3) 0.115(2) Uani 1 1 d . . . . .
H39 H 0.2087 0.8189 0.1234 0.137 Uiso 1 1 calc R U . . .
C40 C 0.29369(18) 0.3877(2) 0.4577(2) 0.0806(14) Uani 1 1 d . . . . .
C41 C 0.3387(2) 0.3474(3) 0.4661(3) 0.0934(16) Uani 1 1 d . . . . .
C42 C 0.3759(2) 0.3461(3) 0.4218(3) 0.0999(17) Uani 1 1 d . . . . .
H42 H 0.3726 0.3700 0.3829 0.120 Uiso 1 1 calc R U . . .
C43 C 0.4178(3) 0.3109(3) 0.4325(4) 0.125(2) Uani 1 1 d . . . . .
H43 H 0.4427 0.3130 0.4021 0.150 Uiso 1 1 calc R U . . .
C44 C 0.4233(3) 0.2732(5) 0.4871(4) 0.154(3) Uani 1 1 d . . . . .
C45 C 0.3856(4) 0.2670(5) 0.5286(4) 0.190(5) Uani 1 1 d . . . . .
H45 H 0.3873 0.2362 0.5628 0.229 Uiso 1 1 calc R U . . .
C46 C 0.3439(3) 0.3066(4) 0.5205(3) 0.157(3) Uani 1 1 d . . . . .
H46 H 0.3196 0.3053 0.5519 0.188 Uiso 1 1 calc R U . . .
C47 C 0.2491(2) 0.3621(2) 0.4892(2) 0.0799(14) Uani 1 1 d . . . . .
C48 C 0.2321(3) 0.2971(3) 0.4777(3) 0.109(2) Uani 1 1 d . . . . .
H48 H 0.2484 0.2698 0.4480 0.131 Uiso 1 1 calc R U . . .
C49 C 0.1925(3) 0.2723(3) 0.5084(3) 0.114(2) Uani 1 1 d . . . . .
H49 H 0.1822 0.2286 0.4994 0.137 Uiso 1 1 calc R U . . .
C50 C 0.1675(2) 0.3106(3) 0.5523(3) 0.0924(15) Uani 1 1 d . . . . .
C51 C 0.1820(2) 0.3750(3) 0.5637(3) 0.0909(15) Uani 1 1 d . . . . .
H51 H 0.1649 0.4021 0.5926 0.109 Uiso 1 1 calc R U . . .
C52 C 0.22229(19) 0.4001(3) 0.5323(3) 0.0835(14) Uani 1 1 d . . . . .
H52 H 0.2317 0.4444 0.5404 0.100 Uiso 1 1 calc R U . . .
O1 O 0.4526(2) 1.0071(3) 0.0966(4) 0.183(3) Uani 1 1 d . . . A 1
O2 O 0.1108(4) 0.9754(5) 0.0875(4) 0.123(3) Uani 0.6 1 d . U P B 1
O3 O 0.4678(2) 0.2416(4) 0.4949(3) 0.214(3) Uani 1 1 d . . . C 1
O4 O 0.127(2) 0.282(3) 0.5740(15) 0.111(5) Uani 0.6 1 d . U P D 1
C53 C 0.4873(4) 1.0243(6) 0.1381(6) 0.201(3) Uani 1 1 d . U . A 1
H53A H 0.5001 0.9849 0.1601 0.241 Uiso 1 1 calc R U . A 1
H53B H 0.4752 1.0557 0.1706 0.241 Uiso 1 1 calc R U . A 1
C54 C 0.5298(4) 1.0607(6) 0.0919(6) 0.210(3) Uani 1 1 d . U . A 1
H54A H 0.5366 1.0310 0.0554 0.252 Uiso 1 1 calc R U . A 1
H54B H 0.5165 1.1021 0.0740 0.252 Uiso 1 1 calc R U . A 1
C55 C 0.5711(4) 1.0754(7) 0.1207(7) 0.225(3) Uani 1 1 d . U . A 1
H55A H 0.5925 1.0957 0.0887 0.271 Uiso 1 1 calc R U . A 1
H55B H 0.5860 1.0337 0.1352 0.271 Uiso 1 1 calc R U . A 1
C56 C 0.5674(5) 1.1204(7) 0.1759(7) 0.254(4) Uani 1 1 d . U . A 1
H56A H 0.5919 1.1546 0.1728 0.381 Uiso 1 1 calc R U . A 1
H56B H 0.5717 1.0953 0.2156 0.381 Uiso 1 1 calc R U . A 1
H56C H 0.5361 1.1413 0.1761 0.381 Uiso 1 1 calc R U . A 1
C57 C 0.0835(11) 1.011(2) 0.0967(16) 0.337(13) Uani 0.6 1 d . U P B 1
H57A H 0.1028 1.0520 0.1013 0.405 Uiso 0.6 1 calc R U P B 1
H57B H 0.0747 0.9997 0.1412 0.405 Uiso 0.6 1 calc R U P B 1
C58 C 0.041(2) 1.038(3) 0.075(2) 0.339(13) Uani 0.6 1 d . U P B 1
H58A H 0.0380 1.0841 0.0891 0.407 Uiso 0.6 1 calc R U P B 1
H58B H 0.0408 1.0373 0.0272 0.407 Uiso 0.6 1 calc R U P B 1
C59 C 0.0067(10) 1.003(2) 0.0963(19) 0.342(13) Uani 0.6 1 d . U P B 1
H59A H 0.0075 0.9651 0.0666 0.410 Uiso 0.6 1 calc R U P B 1
H59B H -0.0206 1.0299 0.0815 0.410 Uiso 0.6 1 calc R U P B 1
C60 C -0.0119(10) 0.975(2) 0.1488(16) 0.352(13) Uani 0.6 1 d . U P B 1
H60A H 0.0146 0.9605 0.1757 0.528 Uiso 0.6 1 d R U P B 1
H60B H -0.0315 0.9363 0.1377 0.528 Uiso 0.6 1 d R U P B 1
H60C H -0.0312 1.0069 0.1722 0.528 Uiso 0.6 1 d R U P B 1
C61 C 0.4784(4) 0.2077(7) 0.5553(7) 0.260(4) Uani 1 1 d . U . C 1
H61A H 0.4564 0.1703 0.5621 0.312 Uiso 1 1 calc R U . C 1
H61B H 0.4756 0.2386 0.5919 0.312 Uiso 1 1 calc R U . C 1
C62 C 0.5292(4) 0.1831(7) 0.5486(7) 0.269(4) Uani 1 1 d . U . C 1
H62A H 0.5307 0.1525 0.5116 0.323 Uiso 1 1 calc R U . C 1
H62B H 0.5498 0.2213 0.5387 0.323 Uiso 1 1 calc R U . C 1
C63 C 0.5478(5) 0.1499(8) 0.6037(8) 0.275(4) Uani 1 1 d . U . C 1
H63A H 0.5233 0.1205 0.6220 0.330 Uiso 1 1 calc R U . C 1
H63B H 0.5564 0.1829 0.6367 0.330 Uiso 1 1 calc R U . C 1
C64 C 0.5951(5) 0.1057(8) 0.5849(7) 0.281(5) Uani 1 1 d . U . C 1
H64A H 0.6056 0.1190 0.5421 0.422 Uiso 1 1 d R U . C 1
H64B H 0.5874 0.0585 0.5848 0.422 Uiso 1 1 d R U . C 1
H64C H 0.6204 0.1143 0.6159 0.422 Uiso 1 1 d R U . C 1
C65 C 0.1006(15) 0.315(3) 0.629(2) 0.162(5) Uani 0.5 1 d . U P D 1
H65A H 0.0898 0.3590 0.6135 0.195 Uiso 0.5 1 calc R U P D 1
H65B H 0.1241 0.3242 0.6635 0.195 Uiso 0.5 1 calc R U P D 1
C66 C 0.0557(9) 0.2808(13) 0.6631(13) 0.167(5) Uani 0.5 1 d . U P D 1
H66A H 0.0522 0.2987 0.7069 0.200 Uiso 0.5 1 calc R U P D 1
H66B H 0.0267 0.2923 0.6388 0.200 Uiso 0.5 1 calc R U P D 1
C67 C 0.0603(7) 0.2031(11) 0.6668(10) 0.169(5) Uani 0.5 1 d . U P D 1
H67A H 0.0295 0.1816 0.6761 0.202 Uiso 0.5 1 calc R U P D 1
H67B H 0.0740 0.1842 0.6272 0.202 Uiso 0.5 1 calc R U P D 1
C68 C 0.0931(9) 0.1985(11) 0.7211(11) 0.174(6) Uani 0.5 1 d . U P D 1
H68A H 0.1020 0.1523 0.7286 0.261 Uiso 0.5 1 d R U P D 1
H68B H 0.0793 0.2171 0.7602 0.261 Uiso 0.5 1 d R U P D 1
H68C H 0.1213 0.2238 0.7092 0.261 Uiso 0.5 1 d R U P D 1
O2' O 0.1112(5) 1.0249(8) 0.1050(7) 0.124(3) Uani 0.4 1 d . U P B 2
O4' O 0.128(3) 0.277(4) 0.593(2) 0.110(6) Uani 0.4 1 d . U P D 2
C57' C 0.0662(10) 0.9657(16) 0.090(3) 0.263(11) Uani 0.4 1 d . U P B 2
H57C H 0.0708 0.9383 0.0508 0.316 Uiso 0.4 1 calc R U P B 2
H57D H 0.0558 0.9394 0.1270 0.316 Uiso 0.4 1 calc R U P B 2
C58' C 0.038(2) 1.038(3) 0.078(4) 0.265(10) Uani 0.4 1 d . U P B 2
H58C H 0.0108 1.0306 0.0487 0.318 Uiso 0.4 1 calc R U P B 2
H58D H 0.0595 1.0699 0.0585 0.318 Uiso 0.4 1 calc R U P B 2
C59' C 0.0130(10) 1.0748(18) 0.163(2) 0.268(10) Uani 0.4 1 d . U P B 2
H59C H 0.0368 1.1019 0.1857 0.321 Uiso 0.4 1 calc R U P B 2
H59D H -0.0169 1.1000 0.1578 0.321 Uiso 0.4 1 calc R U P B 2
C60' C 0.0070(12) 1.0208(18) 0.187(2) 0.275(11) Uani 0.4 1 d . U P B 2
H60D H -0.0245 1.0222 0.2069 0.412 Uiso 0.4 1 d R U P B 2
H60E H 0.0313 1.0253 0.2205 0.412 Uiso 0.4 1 d R U P B 2
H60F H 0.0111 0.9785 0.1650 0.412 Uiso 0.4 1 d R U P B 2
C65' C 0.1010(13) 0.317(2) 0.627(2) 0.168(6) Uani 0.5 1 d . U P D 2
H65C H 0.0880 0.3536 0.6007 0.201 Uiso 0.5 1 calc R U P D 2
H65D H 0.1179 0.3356 0.6645 0.201 Uiso 0.5 1 calc R U P D 2
C66' C 0.0619(9) 0.2668(12) 0.6471(15) 0.174(5) Uani 0.5 1 d . U P D 2
H66C H 0.0545 0.2347 0.6128 0.209 Uiso 0.5 1 calc R U P D 2
H66D H 0.0326 0.2888 0.6619 0.209 Uiso 0.5 1 calc R U P D 2
C67' C 0.0920(8) 0.2337(10) 0.7059(14) 0.179(5) Uani 0.5 1 d . U P D 2
H67C H 0.1007 0.2672 0.7385 0.215 Uiso 0.5 1 d R U P D 2
H67D H 0.1218 0.2161 0.6877 0.215 Uiso 0.5 1 d R U P D 2
C68' C 0.0622(8) 0.1681(10) 0.7394(12) 0.195(6) Uani 0.5 1 d . U P D 2
H68D H 0.0350 0.1858 0.7630 0.292 Uiso 0.5 1 d R U P D 2
H68E H 0.0838 0.1460 0.7693 0.292 Uiso 0.5 1 d R U P D 2
H68F H 0.0511 0.1362 0.7074 0.292 Uiso 0.5 1 d 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 1.400(7) . ?
C1 C6 1.406(7) . ?
C1 C26 1.482(7) . ?
C2 C3 1.398(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(7) . ?
C4 C7 1.482(7) . ?
C5 C6 1.382(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.395(7) . ?
C7 C8 1.397(7) . ?
C8 C9 1.384(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(7) . ?
C10 C13 1.494(7) . ?
C11 C12 1.359(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C40 1.353(6) . ?
C13 C14 1.515(7) . ?
C14 C15 1.382(7) . ?
C14 C19 1.391(6) . ?
C15 C16 1.374(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(6) . ?
C17 C20 1.492(6) . ?
C18 C19 1.377(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.384(7) . ?
C20 C21 1.400(6) . ?
C21 C22 1.373(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(6) . ?
C23 C26 1.526(7) . ?
C24 C25 1.370(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.353(6) . ?
C27 C28 1.471(7) . ?
C27 C34 1.483(7) . ?
C28 C29 1.356(7) . ?
C28 C33 1.401(8) . ?
C29 C30 1.424(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.400(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.311(11) . ?
C31 O1 1.370(8) . ?
C32 C33 1.363(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.359(7) . ?
C34 C35 1.377(7) . ?
C35 C36 1.367(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.399(10) . ?
C36 H36 0.9300 . ?
C37 O2 1.347(11) . ?
C37 C38 1.353(10) . ?
C37 O2' 1.765(18) . ?
C38 C39 1.377(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C47 1.481(7) . ?
C40 C41 1.490(7) . ?
C41 C42 1.371(7) . ?
C41 C46 1.385(8) . ?
C42 C43 1.370(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.352(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.349(10) . ?
C44 O3 1.390(8) . ?
C45 C46 1.406(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.376(7) . ?
C47 C48 1.392(7) . ?
C48 C49 1.353(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.364(8) . ?
C49 H49 0.9300 . ?
C50 O4 1.32(6) . ?
C50 C51 1.358(7) . ?
C50 O4' 1.52(7) . ?
C51 C52 1.379(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
O1 C53 1.326(11) . ?
O2 C57 1.06(3) . ?
O3 C61 1.437(12) . ?
O4 C65 1.50(7) . ?
C53 C54 1.672(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.319(13) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.443(14) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.36(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.26(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.32(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.494(13) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.406(15) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.619(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.58(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.55(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.44(3) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O2' C57' 1.74(3) . ?
O4' C65' 1.31(9) . ?
C57' C58' 1.65(7) . ?
C57' H57C 0.9700 . ?
C57' H57D 0.9700 . ?
C58' C59' 2.00(9) . ?
C58' H58C 0.9700 . ?
C58' H58D 0.9700 . ?
C59' C60' 1.19(4) . ?
C59' H59C 0.9700 . ?
C59' H59D 0.9700 . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?
C65' C66' 1.53(5) . ?
C65' H65C 0.9700 . ?
C65' H65D 0.9700 . ?
C66' C67' 1.60(4) . ?
C66' H66C 0.9700 . ?
C66' H66D 0.9700 . ?
C67' C68' 1.69(3) . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C68' H68D 0.9600 . ?
C68' H68E 0.9600 . ?
C68' H68F 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
C2 C1 C6 116.2(5) . . ?
C2 C1 C26 121.3(5) . . ?
C6 C1 C26 119.7(5) . . ?
C3 C2 C1 121.6(6) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 117.1(5) . . ?
C3 C4 C7 122.6(5) . . ?
C5 C4 C7 118.0(5) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 116.9(5) . . ?
C12 C7 C4 117.5(5) . . ?
C8 C7 C4 122.7(5) . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 116.1(5) . . ?
C11 C10 C13 120.7(5) . . ?
C9 C10 C13 120.5(5) . . ?
C12 C11 C10 122.0(5) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 121.1(5) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C40 C13 C10 129.6(5) . . ?
C40 C13 C14 126.9(5) . . ?
C10 C13 C14 103.6(4) . . ?
C15 C14 C19 116.7(4) . . ?
C15 C14 C13 121.5(4) . . ?
C19 C14 C13 118.3(5) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 121.0(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 116.1(4) . . ?
C18 C17 C20 119.0(4) . . ?
C16 C17 C20 122.7(5) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 121.3(5) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C25 C20 C21 116.4(4) . . ?
C25 C20 C17 117.8(4) . . ?
C21 C20 C17 123.2(4) . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 116.5(4) . . ?
C22 C23 C26 123.3(4) . . ?
C24 C23 C26 116.7(5) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C20 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C27 C26 C1 128.5(5) . . ?
C27 C26 C23 128.1(5) . . ?
C1 C26 C23 103.3(4) . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 C34 122.2(5) . . ?
C28 C27 C34 117.4(4) . . ?
C29 C28 C33 117.8(5) . . ?
C29 C28 C27 124.3(5) . . ?
C33 C28 C27 117.9(6) . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 119.7(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 O1 114.2(10) . . ?
C32 C31 C30 120.4(7) . . ?
O1 C31 C30 125.3(10) . . ?
C31 C32 C33 120.1(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 122.8(7) . . ?
C32 C33 H33 118.6 . . ?
C28 C33 H33 118.6 . . ?
C39 C34 C35 116.2(6) . . ?
C39 C34 C27 123.5(5) . . ?
C35 C34 C27 120.3(5) . . ?
C36 C35 C34 122.6(6) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C37 118.7(6) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
O2 C37 C38 108.4(9) . . ?
O2 C37 C36 131.4(9) . . ?
C38 C37 C36 120.1(7) . . ?
C38 C37 O2' 143.7(9) . . ?
C36 C37 O2' 96.0(8) . . ?
C37 C38 C39 118.7(7) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.6 . . ?
C34 C39 C38 123.7(7) . . ?
C34 C39 H39 118.2 . . ?
C38 C39 H39 118.1 . . ?
C13 C40 C47 120.2(4) . . ?
C13 C40 C41 122.3(5) . . ?
C47 C40 C41 117.5(4) . . ?
C42 C41 C46 116.4(5) . . ?
C42 C41 C40 124.1(5) . . ?
C46 C41 C40 119.4(5) . . ?
C43 C42 C41 122.5(6) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C42 120.5(7) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.0(7) . . ?
C45 C44 O3 124.7(7) . . ?
C43 C44 O3 116.3(7) . . ?
C44 C45 C46 120.6(7) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.3(6) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.8 . . ?
C52 C47 C48 115.6(5) . . ?
C52 C47 C40 122.7(5) . . ?
C48 C47 C40 121.7(5) . . ?
C49 C48 C47 122.1(5) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C50 120.9(6) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.6 . . ?
O4 C50 C51 126(2) . . ?
O4 C50 C49 114(2) . . ?
C51 C50 C49 119.2(6) . . ?
C51 C50 O4' 122(3) . . ?
C49 C50 O4' 118(3) . . ?
C50 C51 C52 119.8(5) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 122.4(5) . . ?
C47 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
C53 O1 C31 116.2(9) . . ?
C57 O2 C37 136(2) . . ?
C44 O3 C61 119.3(7) . . ?
C50 O4 C65 119(4) . . ?
O1 C53 C54 104.9(10) . . ?
O1 C53 H53A 110.9 . . ?
C54 C53 H53A 110.7 . . ?
O1 C53 H53B 110.7 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.8 . . ?
C55 C54 C53 116.8(11) . . ?
C55 C54 H54A 108.2 . . ?
C53 C54 H54A 108.1 . . ?
C55 C54 H54B 108.0 . . ?
C53 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
C54 C55 C56 115.2(13) . . ?
C54 C55 H55A 108.5 . . ?
C56 C55 H55A 108.4 . . ?
C54 C55 H55B 108.4 . . ?
C56 C55 H55B 108.6 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C57 C58 145(4) . . ?
O2 C57 H57A 101.0 . . ?
C58 C57 H57A 100.0 . . ?
O2 C57 H57B 100.7 . . ?
C58 C57 H57B 101.2 . . ?
H57A C57 H57B 104.4 . . ?
C59 C58 C57 109(6) . . ?
C59 C58 H58A 110.6 . . ?
C57 C58 H58A 110.2 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 145(5) . . ?
C58 C59 H59A 101.5 . . ?
C60 C59 H59A 100.8 . . ?
C58 C59 H59B 99.9 . . ?
C60 C59 H59B 100.5 . . ?
H59A C59 H59B 104.3 . . ?
C59 C60 H60A 107.1 . . ?
C59 C60 H60B 111.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.7 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 C61 C62 105.4(11) . . ?
O3 C61 H61A 110.6 . . ?
C62 C61 H61A 110.6 . . ?
O3 C61 H61B 110.7 . . ?
C62 C61 H61B 110.8 . . ?
H61A C61 H61B 108.8 . . ?
C63 C62 C61 115.1(13) . . ?
C63 C62 H62A 108.6 . . ?
C61 C62 H62A 108.5 . . ?
C63 C62 H62B 108.5 . . ?
C61 C62 H62B 108.4 . . ?
H62A C62 H62B 107.5 . . ?
C62 C63 C64 111.0(14) . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63A 109.7 . . ?
C62 C63 H63B 109.4 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 H64A 108.3 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.6 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O4 C65 C66 122(4) . . ?
O4 C65 H65A 106.5 . . ?
C66 C65 H65A 107.0 . . ?
O4 C65 H65B 106.5 . . ?
C66 C65 H65B 107.4 . . ?
H65A C65 H65B 106.8 . . ?
C67 C66 C65 113(2) . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66A 108.9 . . ?
C67 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.8 . . ?
C68 C67 C66 98.8(19) . . ?
C68 C67 H67A 111.8 . . ?
C66 C67 H67A 111.9 . . ?
C68 C67 H67B 112.3 . . ?
C66 C67 H67B 111.9 . . ?
H67A C67 H67B 109.7 . . ?
C67 C68 H68A 110.2 . . ?
C67 C68 H68B 111.7 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 106.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57' O2' C37 90.4(13) . . ?
C65' O4' C50 116(6) . . ?
C58' C57' O2' 78(2) . . ?
C58' C57' H57C 115.7 . . ?
O2' C57' H57C 115.6 . . ?
C58' C57' H57D 115.4 . . ?
O2' C57' H57D 115.7 . . ?
H57C C57' H57D 112.7 . . ?
C57' C58' C59' 111(5) . . ?
C57' C58' H58C 109.6 . . ?
C59' C58' H58C 109.6 . . ?
C57' C58' H58D 109.1 . . ?
C59' C58' H58D 109.2 . . ?
H58C C58' H58D 108.0 . . ?
C60' C59' C58' 94(4) . . ?
C60' C59' H59C 113.1 . . ?
C58' C59' H59C 112.9 . . ?
C60' C59' H59D 112.8 . . ?
C58' C59' H59D 112.7 . . ?
H59C C59' H59D 110.2 . . ?
C59' C60' H60D 105.9 . . ?
C59' C60' H60E 96.7 . . ?
H60D C60' H60E 109.5 . . ?
C59' C60' H60F 124.7 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
O4' C65' C66' 99(5) . . ?
O4' C65' H65C 112.5 . . ?
C66' C65' H65C 112.0 . . ?
O4' C65' H65D 112.1 . . ?
C66' C65' H65D 111.6 . . ?
H65C C65' H65D 109.6 . . ?
C65' C66' C67' 96(2) . . ?
C65' C66' H66C 112.4 . . ?
C67' C66' H66C 112.6 . . ?
C65' C66' H66D 112.6 . . ?
C67' C66' H66D 112.6 . . ?
H66C C66' H66D 110.1 . . ?
C66' C67' C68' 112(2) . . ?
C66' C67' H67C 111.3 . . ?
C68' C67' H67C 111.6 . . ?
C66' C67' H67D 107.4 . . ?
C68' C67' H67D 107.1 . . ?
H67C C67' H67D 107.5 . . ?
C67' C68' H68D 107.8 . . ?
C67' C68' H68E 107.9 . . ?
H68D C68' H68E 109.5 . . ?
C67' C68' H68F 112.7 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4

