# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_mo_d8v21929_0m
_database_code_depnum_ccdc_archive 'CCDC 2213002'
loop_
_audit_author_name
_audit_author_address
zhangmei
;South China Normal University
China
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H46 F12 O6'
_chemical_formula_weight         1139.01

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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6474(8)
_cell_length_b                   12.6815(7)
_cell_length_c                   15.7895(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.355(2)
_cell_angle_gamma                90
_cell_volume                     2669.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      4.433
_cell_measurement_theta_max      54.926

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(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            39817
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.743
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5204
_reflns_number_gt                4655
_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)+(0.0361P)²+1.0909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5204
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F1 F 0.03160(7) 0.67580(8) 0.73803(6) 0.0489(2) Uani 1 1 d . . . . .
F2 F -0.06952(7) 0.72056(7) 0.61751(7) 0.0544(3) Uani 1 1 d . . . . .
F3 F -0.12862(7) 0.56929(8) 0.72857(7) 0.0509(3) Uani 1 1 d . . . . .
F4 F -0.14472(6) 0.53617(8) 0.59075(6) 0.0496(2) Uani 1 1 d . . . . .
F5 F -0.05201(7) 0.04214(7) 0.58618(6) 0.0480(2) Uani 1 1 d . . . . .
F6 F -0.07207(6) 0.10856(7) 0.45699(7) 0.0480(2) Uani 1 1 d . . . . .
O1 O 0.06395(7) 0.21500(7) 0.57561(7) 0.0333(2) Uani 1 1 d . . . . .
O2 O 0.00608(6) 0.40322(8) 0.61314(6) 0.0325(2) Uani 1 1 d . . . . .
O3 O 0.15211(7) 0.56780(7) 0.66091(7) 0.0344(2) Uani 1 1 d . . . . .
C1 C 0.45512(9) 0.27755(10) 0.55843(9) 0.0282(3) Uani 1 1 d . . . . .
C2 C 0.41776(9) 0.33930(10) 0.61348(9) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.48789(9) 0.40038(10) 0.68200(9) 0.0287(3) Uani 1 1 d . . . . .
C4 C 0.49676(11) 0.37383(12) 0.76857(10) 0.0378(3) Uani 1 1 d . . . . .
H4 H 0.4548 0.3216 0.7838 0.045 Uiso 1 1 calc R U . . .
C5 C 0.56621(13) 0.42289(15) 0.83255(11) 0.0500(4) Uani 1 1 d . . . . .
H5 H 0.5728 0.4028 0.8908 0.060 Uiso 1 1 calc R U . . .
C6 C 0.62614(14) 0.50159(17) 0.81081(12) 0.0591(5) Uani 1 1 d . . . . .
H6 H 0.6741 0.5347 0.8543 0.071 Uiso 1 1 calc R U . . .
C7 C 0.61599(14) 0.53148(15) 0.72627(13) 0.0575(5) Uani 1 1 d . . . . .
H7 H 0.6556 0.5866 0.7120 0.069 Uiso 1 1 calc R U . . .
C8 C 0.54768(12) 0.48093(12) 0.66139(11) 0.0408(4) Uani 1 1 d . . . . .
H8 H 0.5418 0.5012 0.6033 0.049 Uiso 1 1 calc R U . . .
C9 C 0.56599(10) 0.26606(11) 0.56612(9) 0.0326(3) Uani 1 1 d . . . . .
C10 C 0.62903(11) 0.23106(13) 0.64210(11) 0.0430(4) Uani 1 1 d . . . . .
H10 H 0.6019 0.2126 0.6900 0.052 Uiso 1 1 calc R U . . .
C11 C 0.73180(12) 0.22311(15) 0.64775(14) 0.0560(5) Uani 1 1 d . . . . .
H11 H 0.7737 0.1995 0.6995 0.067 Uiso 1 1 calc R U . . .
C12 C 0.77276(12) 0.24956(15) 0.57823(16) 0.0623(6) Uani 1 1 d . . . . .
H12 H 0.8424 0.2453 0.5827 0.075 Uiso 1 1 calc R U . . .
C13 C 0.71104(14) 0.28224(17) 0.50214(16) 0.0658(6) Uani 1 1 d . . . . .
H13 H 0.7387 0.2996 0.4543 0.079 Uiso 1 1 calc R U . . .
C14 C 0.60746(12) 0.28975(15) 0.49546(12) 0.0490(4) Uani 1 1 d . . . . .
H14 H 0.5657 0.3109 0.4429 0.059 Uiso 1 1 calc R U . . .
C15 C 0.39242(9) 0.21350(11) 0.48754(8) 0.0284(3) Uani 1 1 d . . . . .
C16 C 0.40320(11) 0.10493(12) 0.49058(10) 0.0365(3) Uani 1 1 d . . . . .
H16 H 0.4523 0.0743 0.5346 0.044 Uiso 1 1 calc R U . . .
C17 C 0.34328(12) 0.04080(13) 0.43021(11) 0.0464(4) Uani 1 1 d . . . . .
H17 H 0.3493 -0.0329 0.4350 0.056 Uiso 1 1 calc R U . . .
C18 C 0.27441(12) 0.08534(15) 0.36278(10) 0.0469(4) Uani 1 1 d . . . . .
H18 H 0.2337 0.0420 0.3213 0.056 Uiso 1 1 calc R U . . .
C19 C 0.26557(11) 0.19297(15) 0.35652(10) 0.0438(4) Uani 1 1 d . . . . .
H19 H 0.2205 0.2233 0.3094 0.053 Uiso 1 1 calc R U . . .
C20 C 0.32296(10) 0.25774(12) 0.41944(9) 0.0360(3) Uani 1 1 d . . . . .
H20 H 0.3147 0.3313 0.4159 0.043 Uiso 1 1 calc R U . . .
C21 C 0.30921(9) 0.35268(10) 0.61355(8) 0.0259(3) Uani 1 1 d . . . . .
C22 C 0.23860(9) 0.27113(10) 0.59442(8) 0.0265(3) Uani 1 1 d . . . . .
H22 H 0.2593 0.2036 0.5810 0.032 Uiso 1 1 calc R U . . .
C23 C 0.13877(9) 0.28897(10) 0.59503(8) 0.0258(3) Uani 1 1 d . . . . .
C24 C 0.10700(9) 0.38850(10) 0.61685(8) 0.0259(3) Uani 1 1 d . . . . .
C25 C 0.17682(9) 0.46903(10) 0.63496(8) 0.0268(3) Uani 1 1 d . . . . .
C26 C 0.27686(9) 0.45139(10) 0.63463(9) 0.0280(3) Uani 1 1 d . . . . .
H26 H 0.3234 0.5067 0.6488 0.034 Uiso 1 1 calc R U . . .
C27 C 0.07161(10) 0.62355(11) 0.60725(10) 0.0335(3) Uani 1 1 d . . . . .
H27A H 0.0451 0.5827 0.5546 0.040 Uiso 1 1 calc R U . . .
H27B H 0.0956 0.6915 0.5901 0.040 Uiso 1 1 calc R U . . .
C28 C -0.00989(10) 0.64127(11) 0.65707(10) 0.0343(3) Uani 1 1 d . . . . .
C29 C -0.07647(10) 0.54633(12) 0.66640(9) 0.0341(3) Uani 1 1 d . . . . .
C30 C -0.02368(10) 0.44194(11) 0.68868(9) 0.0330(3) Uani 1 1 d . . . . .
H30A H 0.0353 0.4514 0.7358 0.040 Uiso 1 1 calc R U . . .
H30B H -0.0689 0.3915 0.7077 0.040 Uiso 1 1 calc R U . . .
C31 C 0.09031(10) 0.11545(10) 0.54616(9) 0.0301(3) Uani 1 1 d . . . . .
H31A H 0.1362 0.0781 0.5928 0.036 Uiso 1 1 calc R U . . .
H31B H 0.1232 0.1241 0.4972 0.036 Uiso 1 1 calc R U . . .
C32 C -0.00648(10) 0.05491(10) 0.51853(9) 0.0295(3) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C28 1.3553(17) . ?
F2 C28 1.3587(16) . ?
F3 C29 1.3615(16) . ?
F4 C29 1.3546(17) . ?
F5 C32 1.3554(16) . ?
F6 C32 1.3551(16) . ?
O1 C23 1.3721(15) . ?
O1 C31 1.4181(15) . ?
O2 C24 1.3787(15) . ?
O2 C30 1.4269(16) . ?
O3 C25 1.3819(15) . ?
O3 C27 1.4235(16) . ?
C1 C2 1.3485(18) . ?
C1 C15 1.4951(18) . ?
C1 C9 1.4990(17) . ?
C2 C21 1.4913(17) . ?
C2 C3 1.4978(18) . ?
C3 C4 1.388(2) . ?
C3 C8 1.389(2) . ?
C4 C5 1.377(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.366(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C14 1.388(2) . ?
C9 C10 1.391(2) . ?
C10 C11 1.390(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.398(2) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.384(2) . ?
C15 C20 1.3904(19) . ?
C16 C17 1.380(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.381(2) . ?
C17 H17 0.9400 . ?
C18 C19 1.372(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.394(2) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.3913(18) . ?
C21 C22 1.4018(18) . ?
C22 C23 1.3832(18) . ?
C22 H22 0.9400 . ?
C23 C24 1.4012(18) . ?
C24 C25 1.3843(18) . ?
C25 C26 1.3845(18) . ?
C26 H26 0.9400 . ?
C27 C28 1.510(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.534(2) . ?
C29 C30 1.512(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.5093(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C32 1.535(3) 3_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O1 C31 116.95(10) . . ?
C24 O2 C30 118.13(10) . . ?
C25 O3 C27 118.68(10) . . ?
C2 C1 C15 124.28(11) . . ?
C2 C1 C9 121.24(12) . . ?
C15 C1 C9 114.45(11) . . ?
C1 C2 C21 125.40(12) . . ?
C1 C2 C3 119.64(11) . . ?
C21 C2 C3 114.96(11) . . ?
C4 C3 C8 118.52(13) . . ?
C4 C3 C2 119.58(12) . . ?
C8 C3 C2 121.86(13) . . ?
C5 C4 C3 120.95(14) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.74(16) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.16(16) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.37(16) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.20(15) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 118.64(14) . . ?
C14 C9 C1 119.48(13) . . ?
C10 C9 C1 121.88(13) . . ?
C11 C10 C9 120.52(17) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.52(17) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.54(15) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.45(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.28(17) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C20 118.56(13) . . ?
C16 C15 C1 118.35(12) . . ?
C20 C15 C1 123.09(13) . . ?
C17 C16 C15 121.27(14) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.76(15) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.81(15) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.51(14) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.97(14) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C26 C21 C22 118.46(11) . . ?
C26 C21 C2 117.95(11) . . ?
C22 C21 C2 123.58(11) . . ?
C23 C22 C21 120.70(11) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O1 C23 C22 125.00(11) . . ?
O1 C23 C24 114.59(11) . . ?
C22 C23 C24 120.41(11) . . ?
O2 C24 C25 123.10(11) . . ?
O2 C24 C23 118.06(11) . . ?
C25 C24 C23 118.67(11) . . ?
O3 C25 C24 121.94(11) . . ?
O3 C25 C26 116.80(11) . . ?
C24 C25 C26 121.05(12) . . ?
C25 C26 C21 120.66(12) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
O3 C27 C28 108.94(12) . . ?
O3 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
O3 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
F1 C28 F2 106.43(11) . . ?
F1 C28 C27 109.49(11) . . ?
F2 C28 C27 107.82(12) . . ?
F1 C28 C29 107.43(12) . . ?
F2 C28 C29 108.43(11) . . ?
C27 C28 C29 116.78(11) . . ?
F4 C29 F3 106.81(11) . . ?
F4 C29 C30 108.98(12) . . ?
F3 C29 C30 108.42(12) . . ?
F4 C29 C28 107.43(12) . . ?
F3 C29 C28 108.25(11) . . ?
C30 C29 C28 116.54(11) . . ?
O2 C30 C29 108.27(11) . . ?
O2 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
O2 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O1 C31 C32 106.26(10) . . ?
O1 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
F6 C32 F5 106.33(11) . . ?
F6 C32 C31 110.78(11) . . ?
F5 C32 C31 110.70(11) . . ?
F6 C32 C32 107.12(14) . 3_556 ?
F5 C32 C32 107.55(13) . 3_556 ?
C31 C32 C32 113.99(13) . 3_556 ?

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
C15 C1 C2 C21 0.8(2) . . . . ?
C9 C1 C2 C21 -177.44(12) . . . . ?
C15 C1 C2 C3 -179.79(12) . . . . ?
C9 C1 C2 C3 1.9(2) . . . . ?
C1 C2 C3 C4 -112.12(15) . . . . ?
C21 C2 C3 C4 67.31(16) . . . . ?
C1 C2 C3 C8 65.42(18) . . . . ?
C21 C2 C3 C8 -115.15(14) . . . . ?
C8 C3 C4 C5 -2.8(2) . . . . ?
C2 C3 C4 C5 174.86(14) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C8 -2.0(3) . . . . ?
C6 C7 C8 C3 0.9(3) . . . . ?
C4 C3 C8 C7 1.4(2) . . . . ?
C2 C3 C8 C7 -176.15(15) . . . . ?
C2 C1 C9 C14 -123.69(16) . . . . ?
C15 C1 C9 C14 57.87(18) . . . . ?
C2 C1 C9 C10 57.0(2) . . . . ?
C15 C1 C9 C10 -121.43(15) . . . . ?
C14 C9 C10 C11 1.9(2) . . . . ?
C1 C9 C10 C11 -178.79(14) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C10 C9 C14 C13 -2.4(2) . . . . ?
C1 C9 C14 C13 178.26(16) . . . . ?
C12 C13 C14 C9 1.1(3) . . . . ?
C2 C1 C15 C16 -117.85(15) . . . . ?
C9 C1 C15 C16 60.54(17) . . . . ?
C2 C1 C15 C20 61.3(2) . . . . ?
C9 C1 C15 C20 -120.34(14) . . . . ?
C20 C15 C16 C17 -3.2(2) . . . . ?
C1 C15 C16 C17 175.94(14) . . . . ?
C15 C16 C17 C18 3.2(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 -2.3(2) . . . . ?
C16 C15 C20 C19 0.4(2) . . . . ?
C1 C15 C20 C19 -178.68(13) . . . . ?
C18 C19 C20 C15 2.3(2) . . . . ?
C1 C2 C21 C26 -144.79(14) . . . . ?
C3 C2 C21 C26 35.81(17) . . . . ?
C1 C2 C21 C22 35.9(2) . . . . ?
C3 C2 C21 C22 -143.53(13) . . . . ?
C26 C21 C22 C23 1.11(19) . . . . ?
C2 C21 C22 C23 -179.55(12) . . . . ?
C31 O1 C23 C22 -5.24(19) . . . . ?
C31 O1 C23 C24 174.94(12) . . . . ?
C21 C22 C23 O1 178.67(12) . . . . ?
C21 C22 C23 C24 -1.5(2) . . . . ?
C30 O2 C24 C25 -59.25(17) . . . . ?
C30 O2 C24 C23 125.51(13) . . . . ?
O1 C23 C24 O2 -2.68(17) . . . . ?
C22 C23 C24 O2 177.49(12) . . . . ?
O1 C23 C24 C25 -178.13(12) . . . . ?
C22 C23 C24 C25 2.03(19) . . . . ?
C27 O3 C25 C24 -55.66(18) . . . . ?
C27 O3 C25 C26 129.46(13) . . . . ?
O2 C24 C25 O3 7.9(2) . . . . ?
C23 C24 C25 O3 -176.89(12) . . . . ?
O2 C24 C25 C26 -177.43(12) . . . . ?
C23 C24 C25 C26 -2.2(2) . . . . ?
O3 C25 C26 C21 176.81(12) . . . . ?
C24 C25 C26 C21 1.9(2) . . . . ?
C22 C21 C26 C25 -1.3(2) . . . . ?
C2 C21 C26 C25 179.34(12) . . . . ?
C25 O3 C27 C28 117.81(13) . . . . ?
O3 C27 C28 F1 45.71(15) . . . . ?
O3 C27 C28 F2 161.10(11) . . . . ?
O3 C27 C28 C29 -76.60(15) . . . . ?
F1 C28 C29 F4 157.75(10) . . . . ?
F2 C28 C29 F4 43.10(15) . . . . ?
C27 C28 C29 F4 -78.88(14) . . . . ?
F1 C28 C29 F3 42.75(14) . . . . ?
F2 C28 C29 F3 -71.90(15) . . . . ?
C27 C28 C29 F3 166.12(12) . . . . ?
F1 C28 C29 C30 -79.71(15) . . . . ?
F2 C28 C29 C30 165.65(12) . . . . ?
C27 C28 C29 C30 43.67(18) . . . . ?
C24 O2 C30 C29 118.73(12) . . . . ?
F4 C29 C30 O2 47.48(14) . . . . ?
F3 C29 C30 O2 163.39(11) . . . . ?
C28 C29 C30 O2 -74.25(15) . . . . ?
C23 O1 C31 C32 -172.74(11) . . . . ?
O1 C31 C32 F6 57.21(15) . . . . ?
O1 C31 C32 F5 -60.50(14) . . . . ?
O1 C31 C32 C32 178.11(14) . . . 3_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H27A O2 0.98 2.60 3.4308(18) 143.0 3_566

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.033

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_d8v21928_0m
_database_code_depnum_ccdc_archive 'CCDC 2213003'
loop_
_audit_author_name
_audit_author_address
'zhang mei ' 'South China Normal University'
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H46 F24 O6'
_chemical_formula_weight         1439.07

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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   29.274(3)
_cell_length_b                   9.8162(8)
_cell_length_c                   25.246(2)
_cell_angle_alpha                90
_cell_angle_beta                 122.082(2)
_cell_angle_gamma                90
_cell_volume                     6146.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      5.930
_cell_measurement_theta_max      54.347

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             2920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.147
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(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            44874
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.592
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             11058
_reflns_number_gt                9154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.835
_reflns_Friedel_fraction_full    0.854

_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)+(0.0543P)²+1.3108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3502 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.1(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         11058
_refine_ls_number_parameters     901
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F1 F 0.53678(17) 0.8009(4) 0.09701(19) 0.0738(12) Uani 1 1 d . . . . .
F2 F 0.52854(14) 0.7241(3) 0.17204(15) 0.0498(8) Uani 1 1 d . . . . .
F3 F 0.57757(16) 1.0160(4) 0.14779(18) 0.0646(10) Uani 1 1 d . . . . .
F4 F 0.52701(11) 1.0506(3) 0.18440(13) 0.0403(7) Uani 1 1 d . . . . .
F5 F 0.62794(15) 0.8014(4) 0.2398(2) 0.0694(10) Uani 1 1 d . . . . .
F6 F 0.64196(14) 1.0154(4) 0.26225(18) 0.0649(10) Uani 1 1 d . . . . .
F7 F 0.64480(12) 0.8623(3) 0.34928(17) 0.0639(10) Uani 1 1 d . . . . .
F8 F 0.58528(12) 1.0241(3) 0.31201(14) 0.0453(7) Uani 1 1 d . . . . .
F9 F 0.54529(12) 0.5267(3) 0.43549(13) 0.0454(8) Uani 1 1 d . . . . .
F10 F 0.53025(12) 0.7429(3) 0.42674(12) 0.0427(7) Uani 1 1 d . . . . .
F11 F 0.45028(13) 0.4971(3) 0.43866(13) 0.0480(8) Uani 1 1 d . . . . .
F12 F 0.44880(12) 0.7170(3) 0.44414(13) 0.0456(8) Uani 1 1 d . . . . .
F13 F 0.54803(14) 0.4834(3) 0.54168(14) 0.0558(9) Uani 1 1 d . . . . .
F14 F 0.55653(12) 0.7039(4) 0.54601(13) 0.0532(9) Uani 1 1 d . . . . .
F15 F 0.45568(12) 0.5179(4) 0.54709(13) 0.0524(8) Uani 1 1 d . . . . .
F16 F 0.47338(14) 0.7319(3) 0.56180(13) 0.0554(9) Uani 1 1 d . . . . .
F17 F 0.36262(11) 0.7837(3) 0.69336(14) 0.0453(7) Uani 1 1 d . . . . .
F18 F 0.38685(12) 0.9967(3) 0.71328(14) 0.0436(7) Uani 1 1 d . . . . .
F19 F 0.36183(12) 0.8879(3) 0.78738(15) 0.0478(8) Uani 1 1 d . . . . .
F20 F 0.41700(12) 0.7202(3) 0.81295(14) 0.0409(7) Uani 1 1 d . . . . .
F21 F 0.42861(13) 1.0270(3) 0.86990(14) 0.0471(8) Uani 1 1 d . . . . .
F22 F 0.47731(13) 1.0256(3) 0.82866(13) 0.0421(7) Uani 1 1 d . . . . .
F23 F 0.47904(14) 0.7842(3) 0.93145(15) 0.0515(8) Uani 1 1 d . . . . .
F24 F 0.52351(13) 0.9745(3) 0.95511(14) 0.0513(8) Uani 1 1 d . . . . .
O1 O 0.43468(13) 0.8919(3) 0.12903(14) 0.0355(8) Uani 1 1 d . . . . .
O2 O 0.50410(11) 0.8489(3) 0.24929(13) 0.0259(6) Uani 1 1 d . . . . .
O3 O 0.48753(11) 0.6389(3) 0.31338(13) 0.0275(7) Uani 1 1 d . . . . .
O4 O 0.50840(12) 0.5877(3) 0.66824(13) 0.0304(7) Uani 1 1 d . . . . .
O5 O 0.46199(11) 0.7006(3) 0.72586(14) 0.0280(7) Uani 1 1 d . . . . .
O6 O 0.51749(13) 0.7437(4) 0.84721(14) 0.0369(8) Uani 1 1 d . . . . .
C1 C 0.28597(17) 0.5052(4) 0.1420(2) 0.0260(9) Uani 1 1 d . . . . .
C2 C 0.31717(17) 0.5219(4) 0.1181(2) 0.0254(9) Uani 1 1 d . . . . .
C3 C 0.30343(18) 0.4632(4) 0.0569(2) 0.0267(9) Uani 1 1 d . . . . .
C4 C 0.3431(2) 0.3894(5) 0.0541(2) 0.0341(11) Uani 1 1 d . . . . .
H4 H 0.3779 0.3819 0.0898 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3309(2) 0.3271(5) -0.0016(2) 0.0411(12) Uani 1 1 d . . . . .
H5 H 0.3577 0.2780 -0.0032 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2802(2) 0.3369(6) -0.0537(2) 0.0425(13) Uani 1 1 d . . . . .
H6 H 0.2719 0.2925 -0.0908 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2412(2) 0.4120(5) -0.0519(2) 0.0386(12) Uani 1 1 d . . . . .
H7 H 0.2066 0.4197 -0.0879 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2528(2) 0.4757(5) 0.0025(2) 0.0337(11) Uani 1 1 d . . . . .
H8 H 0.2262 0.5284 0.0029 0.040 Uiso 1 1 calc R U . . .
C9 C 0.23535(18) 0.4211(5) 0.1114(2) 0.0284(10) Uani 1 1 d . . . . .
C10 C 0.23325(19) 0.2891(5) 0.0911(2) 0.0341(11) Uani 1 1 d . . . . .
H10 H 0.2638 0.2501 0.0940 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1858(2) 0.2139(5) 0.0662(2) 0.0434(13) Uani 1 1 d . . . . .
H11 H 0.1845 0.1244 0.0522 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1412(2) 0.2689(6) 0.0620(2) 0.0484(15) Uani 1 1 d . . . . .
H12 H 0.1097 0.2164 0.0464 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1422(2) 0.4014(7) 0.0807(3) 0.0521(15) Uani 1 1 d . . . . .
H13 H 0.1111 0.4402 0.0766 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1887(2) 0.4769(6) 0.1053(2) 0.0414(12) Uani 1 1 d . . . . .
H14 H 0.1893 0.5671 0.1182 0.050 Uiso 1 1 calc R U . . .
C15 C 0.29912(17) 0.5658(5) 0.2037(2) 0.0276(10) Uani 1 1 d . . . . .
C16 C 0.2990(2) 0.4804(6) 0.2475(2) 0.0416(12) Uani 1 1 d . . . . .
H16 H 0.2902 0.3878 0.2383 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3120(2) 0.5328(7) 0.3055(3) 0.0491(14) Uani 1 1 d . . . . .
H17 H 0.3131 0.4746 0.3357 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3230(2) 0.6674(6) 0.3183(2) 0.0471(14) Uani 1 1 d . . . . .
H18 H 0.3313 0.7017 0.3572 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3221(2) 0.7539(6) 0.2750(2) 0.0417(12) Uani 1 1 d . . . . .
H19 H 0.3292 0.8473 0.2838 0.050 Uiso 1 1 calc R U . . .
C20 C 0.31049(18) 0.7019(5) 0.2180(2) 0.0335(11) Uani 1 1 d . . . . .
H20 H 0.3104 0.7608 0.1886 0.040 Uiso 1 1 calc R U . . .
C21 C 0.36906(17) 0.5991(4) 0.15280(19) 0.0257(9) Uani 1 1 d . . . . .
C22 C 0.37954(18) 0.7020(5) 0.1229(2) 0.0289(10) Uani 1 1 d . . . . .
H22 H 0.3554 0.7183 0.0800 0.035 Uiso 1 1 calc R U . . .
C23 C 0.42562(18) 0.7803(4) 0.1564(2) 0.0264(9) Uani 1 1 d . . . . .
C24 C 0.46188(16) 0.7583(4) 0.21990(19) 0.0231(9) Uani 1 1 d . . . . .
C25 C 0.45153(16) 0.6551(4) 0.25001(19) 0.0230(9) Uani 1 1 d . . . . .
C26 C 0.40583(16) 0.5746(4) 0.21554(19) 0.0234(9) Uani 1 1 d . . . . .
H26 H 0.3998 0.5019 0.2353 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4600(2) 0.8645(6) 0.0957(2) 0.0468(14) Uani 1 1 d . . . . .
H27A H 0.4542 0.9423 0.0685 0.056 Uiso 1 1 calc R U . . .
H27B H 0.4426 0.7851 0.0688 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5196(3) 0.8374(5) 0.1361(3) 0.0484(14) Uani 1 1 d . . . . .
C29 C 0.5569(2) 0.9543(5) 0.1784(3) 0.0440(13) Uani 1 1 d . . . . .
C30 C 0.6049(2) 0.9148(5) 0.2446(3) 0.0476(14) Uani 1 1 d . . . . .
C31 C 0.59579(19) 0.8989(5) 0.2993(3) 0.0399(12) Uani 1 1 d . . . . .
C32 C 0.55551(18) 0.7982(5) 0.2952(2) 0.0324(10) Uani 1 1 d . . . . .
H32A H 0.5615 0.7083 0.2831 0.039 Uiso 1 1 calc R U . . .
H32B H 0.5585 0.7900 0.3356 0.039 Uiso 1 1 calc R U . . .
C33 C 0.46388(19) 0.6033(5) 0.3479(2) 0.0335(11) Uani 1 1 d . . . . .
H33A H 0.4515 0.5084 0.3394 0.040 Uiso 1 1 calc R U . . .
H33B H 0.4327 0.6619 0.3359 0.040 Uiso 1 1 calc R U . . .
C34 C 0.50563(18) 0.6212(4) 0.4161(2) 0.0270(10) Uani 1 1 d . . . . .
C35 C 0.48127(18) 0.6092(4) 0.4570(2) 0.0264(10) Uani 1 1 d . . . . .
C36 C 0.52062(18) 0.6021(5) 0.5283(2) 0.0286(10) Uani 1 1 d . . . . .
C37 C 0.49623(18) 0.6088(5) 0.5693(2) 0.0293(10) Uani 1 1 d . . . . .
C38 C 0.53686(18) 0.5815(5) 0.6372(2) 0.0292(10) Uani 1 1 d . . . . .
H38A H 0.5531 0.4913 0.6424 0.035 Uiso 1 1 calc R U . . .
H38B H 0.5655 0.6501 0.6541 0.035 Uiso 1 1 calc R U . . .
C39 C 0.53984(16) 0.6004(4) 0.73216(19) 0.0233(9) Uani 1 1 d . . . . .
C40 C 0.51583(16) 0.6645(4) 0.76041(19) 0.0238(9) Uani 1 1 d . . . . .
C41 C 0.54655(18) 0.6836(4) 0.8245(2) 0.0262(9) Uani 1 1 d . . . . .
C42 C 0.59960(18) 0.6420(4) 0.86069(19) 0.0273(10) Uani 1 1 d . . . . .
H42 H 0.6197 0.6604 0.9038 0.033 Uiso 1 1 calc R U . . .
C43 C 0.62327(17) 0.5725(4) 0.83296(19) 0.0243(9) Uani 1 1 d . . . . .
C44 C 0.59160(17) 0.5506(4) 0.7680(2) 0.0248(9) Uani 1 1 d . . . . .
H44 H 0.6061 0.5006 0.7486 0.030 Uiso 1 1 calc R U . . .
C45 C 0.67918(18) 0.5148(4) 0.8722(2) 0.0251(9) Uani 1 1 d . . . . .
C46 C 0.71346(17) 0.4986(4) 0.8520(2) 0.0249(9) Uani 1 1 d . . . . .
C47 C 0.70323(17) 0.5521(4) 0.7910(2) 0.0269(10) Uani 1 1 d . . . . .
C48 C 0.69166(18) 0.6891(5) 0.7748(2) 0.0298(10) Uani 1 1 d . . . . .
H48 H 0.6908 0.7506 0.8028 0.036 Uiso 1 1 calc R U . . .
C49 C 0.68140(19) 0.7352(5) 0.7172(2) 0.0358(11) Uani 1 1 d . . . . .
H49 H 0.6734 0.8275 0.7064 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6830(2) 0.6459(6) 0.6762(2) 0.0433(13) Uani 1 1 d . . . . .
H50 H 0.6758 0.6770 0.6373 0.052 Uiso 1 1 calc R U . . .
C51 C 0.6951(2) 0.5110(6) 0.6923(3) 0.0479(14) Uani 1 1 d . . . . .
H51 H 0.6962 0.4500 0.6642 0.058 Uiso 1 1 calc R U . . .
C52 C 0.7058(2) 0.4647(5) 0.7495(2) 0.0381(12) Uani 1 1 d . . . . .
H52 H 0.7149 0.3727 0.7604 0.046 Uiso 1 1 calc R U . . .
C53 C 0.76440(17) 0.4173(5) 0.8867(2) 0.0272(9) Uani 1 1 d . . . . .
C54 C 0.8124(2) 0.4704(6) 0.8967(2) 0.0392(12) Uani 1 1 d . . . . .
H54 H 0.8131 0.5600 0.8841 0.047 Uiso 1 1 calc R U . . .
C55 C 0.8591(2) 0.3938(6) 0.9250(3) 0.0486(14) Uani 1 1 d . . . . .
H55 H 0.8913 0.4319 0.9320 0.058 Uiso 1 1 calc R U . . .
C56 C 0.8586(2) 0.2624(6) 0.9430(2) 0.0436(13) Uani 1 1 d . . . . .
H56 H 0.8902 0.2096 0.9613 0.052 Uiso 1 1 calc R U . . .
C57 C 0.8120(2) 0.2084(5) 0.9341(2) 0.0395(12) Uani 1 1 d . . . . .
H57 H 0.8117 0.1187 0.9469 0.047 Uiso 1 1 calc R U . . .
C58 C 0.7654(2) 0.2849(5) 0.9065(2) 0.0351(11) Uani 1 1 d . . . . .
H58 H 0.7338 0.2466 0.9010 0.042 Uiso 1 1 calc R U . . .
C59 C 0.69524(18) 0.4676(4) 0.9366(2) 0.0256(9) Uani 1 1 d . . . . .
C60 C 0.74515(19) 0.4997(5) 0.9885(2) 0.0345(11) Uani 1 1 d . . . . .
H60 H 0.7684 0.5587 0.9844 0.041 Uiso 1 1 calc R U . . .
C61 C 0.7611(2) 0.4454(6) 1.0467(2) 0.0454(13) Uani 1 1 d . . . . .
H61 H 0.7952 0.4670 1.0816 0.054 Uiso 1 1 calc R U . . .
C62 C 0.7271(2) 0.3599(6) 1.0531(3) 0.0502(15) Uani 1 1 d . . . . .
H62 H 0.7383 0.3213 1.0922 0.060 Uiso 1 1 calc R U . . .
C63 C 0.6763(2) 0.3308(5) 1.0019(2) 0.0428(12) Uani 1 1 d . . . . .
H63 H 0.6529 0.2734 1.0064 0.051 Uiso 1 1 calc R U . . .
C64 C 0.6603(2) 0.3861(5) 0.9445(2) 0.0318(10) Uani 1 1 d . . . . .
H64 H 0.6254 0.3686 0.9101 0.038 Uiso 1 1 calc R U . . .
C65 C 0.45021(18) 0.8414(4) 0.7220(2) 0.0282(10) Uani 1 1 d . . . . .
H65A H 0.4405 0.8759 0.6809 0.034 Uiso 1 1 calc R U . . .
H65B H 0.4823 0.8907 0.7538 0.034 Uiso 1 1 calc R U . . .
C66 C 0.40419(18) 0.8668(4) 0.7317(2) 0.0311(10) Uani 1 1 d . . . . .
C67 C 0.41052(18) 0.8521(5) 0.7972(2) 0.0327(11) Uani 1 1 d . . . . .
C68 C 0.4543(2) 0.9437(5) 0.8512(2) 0.0333(10) Uani 1 1 d . . . . .
C69 C 0.5008(2) 0.8754(5) 0.9110(2) 0.0355(11) Uani 1 1 d . . . . .
C70 C 0.5447(2) 0.8124(6) 0.9044(2) 0.0386(12) Uani 1 1 d . . . . .
H70A H 0.5684 0.8828 0.9044 0.046 Uiso 1 1 calc R U . . .
H70B H 0.5664 0.7488 0.9388 0.046 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
F1 C28 1.371(6) . ?
F2 C28 1.370(6) . ?
F3 C29 1.350(6) . ?
F4 C29 1.352(6) . ?
F5 C30 1.340(6) . ?
F6 C30 1.356(6) . ?
F7 C31 1.363(6) . ?
F8 C31 1.347(6) . ?
F9 C34 1.357(5) . ?
F10 C34 1.347(5) . ?
F11 C35 1.343(5) . ?
F12 C35 1.342(5) . ?
F13 C36 1.352(5) . ?
F14 C36 1.343(5) . ?
F15 C37 1.347(5) . ?
F16 C37 1.345(5) . ?
F17 C66 1.353(5) . ?
F18 C66 1.360(5) . ?
F19 C67 1.356(5) . ?
F20 C67 1.338(5) . ?
F21 C68 1.353(5) . ?
F22 C68 1.354(5) . ?
F23 C69 1.350(6) . ?
F24 C69 1.356(6) . ?
O1 C23 1.393(5) . ?
O1 C27 1.412(6) . ?
O2 C24 1.377(5) . ?
O2 C32 1.415(5) . ?
O3 C25 1.380(5) . ?
O3 C33 1.415(5) . ?
O4 C39 1.374(5) . ?
O4 C38 1.417(5) . ?
O5 C40 1.382(5) . ?
O5 C65 1.416(5) . ?
O6 C41 1.385(5) . ?
O6 C70 1.398(6) . ?
C1 C2 1.344(6) . ?
C1 C9 1.503(6) . ?
C1 C15 1.513(6) . ?
C2 C3 1.491(6) . ?
C2 C21 1.495(6) . ?
C3 C8 1.390(6) . ?
C3 C4 1.402(6) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.368(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.380(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.378(7) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.383(7) . ?
C9 C14 1.401(7) . ?
C10 C11 1.395(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.364(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.378(8) . ?
C12 H12 0.9400 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.379(7) . ?
C15 C16 1.390(7) . ?
C16 C17 1.401(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.357(8) . ?
C17 H17 0.9400 . ?
C18 C19 1.374(8) . ?
C18 H18 0.9400 . ?
C19 C20 1.387(7) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.384(6) . ?
C21 C22 1.390(6) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.392(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.391(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.506(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.552(8) . ?
C29 C30 1.556(9) . ?
C30 C31 1.546(8) . ?
C31 C32 1.500(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.501(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.540(6) . ?
C35 C36 1.538(6) . ?
C36 C37 1.540(6) . ?
C37 C38 1.503(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C44 1.378(6) . ?
C39 C40 1.390(6) . ?
C40 C41 1.385(6) . ?
C41 C42 1.381(6) . ?
C42 C43 1.397(6) . ?
C42 H42 0.9400 . ?
C43 C44 1.407(6) . ?
C43 C45 1.503(6) . ?
C44 H44 0.9400 . ?
C45 C46 1.355(6) . ?
C45 C59 1.505(6) . ?
C46 C53 1.497(6) . ?
C46 C47 1.499(6) . ?
C47 C52 1.389(6) . ?
C47 C48 1.394(6) . ?
C48 C49 1.395(6) . ?
C48 H48 0.9400 . ?
C49 C50 1.377(7) . ?
C49 H49 0.9400 . ?
C50 C51 1.375(8) . ?
C50 H50 0.9400 . ?
C51 C52 1.382(7) . ?
C51 H51 0.9400 . ?
C52 H52 0.9400 . ?
C53 C58 1.388(6) . ?
C53 C54 1.389(6) . ?
C54 C55 1.380(7) . ?
C54 H54 0.9400 . ?
C55 C56 1.369(8) . ?
C55 H55 0.9400 . ?
C56 C57 1.367(8) . ?
C56 H56 0.9400 . ?
C57 C58 1.377(7) . ?
C57 H57 0.9400 . ?
C58 H58 0.9400 . ?
C59 C60 1.385(6) . ?
C59 C64 1.393(6) . ?
C60 C61 1.388(7) . ?
C60 H60 0.9400 . ?
C61 C62 1.377(8) . ?
C61 H61 0.9400 . ?
C62 C63 1.385(8) . ?
C62 H62 0.9400 . ?
C63 C64 1.377(7) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C65 C66 1.513(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 C67 1.570(7) . ?
C67 C68 1.566(7) . ?
C68 C69 1.550(7) . ?
C69 C70 1.512(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 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
C23 O1 C27 116.3(4) . . ?
C24 O2 C32 118.3(3) . . ?
C25 O3 C33 114.9(3) . . ?
C39 O4 C38 115.5(3) . . ?
C40 O5 C65 116.6(3) . . ?
C41 O6 C70 119.7(4) . . ?
C2 C1 C9 123.8(4) . . ?
C2 C1 C15 123.4(4) . . ?
C9 C1 C15 112.8(4) . . ?
C1 C2 C3 122.9(4) . . ?
C1 C2 C21 121.4(4) . . ?
C3 C2 C21 115.7(4) . . ?
C8 C3 C4 118.2(4) . . ?
C8 C3 C2 123.3(4) . . ?
C4 C3 C2 118.5(4) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C10 C9 C14 118.5(4) . . ?
C10 C9 C1 122.9(4) . . ?
C14 C9 C1 118.6(4) . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 118.5(4) . . ?
C20 C15 C1 123.1(4) . . ?
C16 C15 C1 118.4(4) . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 121.5(5) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 C2 120.8(4) . . ?
C22 C21 C2 119.9(4) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 O1 120.9(4) . . ?
C24 C23 O1 117.6(4) . . ?
O2 C24 C23 115.9(4) . . ?
O2 C24 C25 124.7(4) . . ?
C23 C24 C25 119.2(4) . . ?
O3 C25 C26 123.3(4) . . ?
O3 C25 C24 117.6(4) . . ?
C26 C25 C24 119.2(4) . . ?
C21 C26 C25 121.5(4) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O1 C27 C28 114.6(4) . . ?
O1 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
O1 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
F2 C28 F1 104.5(4) . . ?
F2 C28 C27 109.6(4) . . ?
F1 C28 C27 107.1(5) . . ?
F2 C28 C29 109.2(5) . . ?
F1 C28 C29 107.2(4) . . ?
C27 C28 C29 118.3(5) . . ?
F3 C29 F4 105.3(4) . . ?
F3 C29 C28 107.7(4) . . ?
F4 C29 C28 109.5(4) . . ?
F3 C29 C30 107.7(4) . . ?
F4 C29 C30 108.8(4) . . ?
C28 C29 C30 117.3(5) . . ?
F5 C30 F6 106.3(4) . . ?
F5 C30 C31 109.3(5) . . ?
F6 C30 C31 105.5(5) . . ?
F5 C30 C29 108.7(5) . . ?
F6 C30 C29 106.3(4) . . ?
C31 C30 C29 120.0(4) . . ?
F8 C31 F7 106.3(4) . . ?
F8 C31 C32 110.3(4) . . ?
F7 C31 C32 107.0(4) . . ?
F8 C31 C30 106.9(4) . . ?
F7 C31 C30 105.0(4) . . ?
C32 C31 C30 120.5(4) . . ?
O2 C32 C31 106.2(4) . . ?
O2 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O2 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O3 C33 C34 108.1(3) . . ?
O3 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O3 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
F10 C34 F9 105.7(4) . . ?
F10 C34 C33 110.9(4) . . ?
F9 C34 C33 110.7(4) . . ?
F10 C34 C35 108.8(3) . . ?
F9 C34 C35 108.5(3) . . ?
C33 C34 C35 112.0(4) . . ?
F12 C35 F11 107.5(4) . . ?
F12 C35 C36 108.3(4) . . ?
F11 C35 C36 108.4(4) . . ?
F12 C35 C34 107.4(3) . . ?
F11 C35 C34 107.4(3) . . ?
C36 C35 C34 117.5(3) . . ?
F14 C36 F13 107.6(4) . . ?
F14 C36 C35 108.9(3) . . ?
F13 C36 C35 108.0(4) . . ?
F14 C36 C37 107.7(4) . . ?
F13 C36 C37 107.1(4) . . ?
C35 C36 C37 117.2(3) . . ?
F16 C37 F15 105.9(4) . . ?
F16 C37 C38 110.8(4) . . ?
F15 C37 C38 110.2(4) . . ?
F16 C37 C36 108.5(4) . . ?
F15 C37 C36 108.2(3) . . ?
C38 C37 C36 113.0(4) . . ?
O4 C38 C37 106.4(3) . . ?
O4 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
O4 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.6 . . ?
O4 C39 C44 123.8(4) . . ?
O4 C39 C40 116.0(4) . . ?
C44 C39 C40 120.2(4) . . ?
O5 C40 C41 121.2(4) . . ?
O5 C40 C39 120.7(4) . . ?
C41 C40 C39 118.0(4) . . ?
C42 C41 O6 125.1(4) . . ?
C42 C41 C40 122.5(4) . . ?
O6 C41 C40 112.4(4) . . ?
C41 C42 C43 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 117.6(4) . . ?
C42 C43 C45 120.6(4) . . ?
C44 C43 C45 121.6(4) . . ?
C39 C44 C43 121.7(4) . . ?
C39 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C43 124.1(4) . . ?
C46 C45 C59 120.1(4) . . ?
C43 C45 C59 115.7(4) . . ?
C45 C46 C53 123.3(4) . . ?
C45 C46 C47 124.2(4) . . ?
C53 C46 C47 112.4(4) . . ?
C52 C47 C48 118.5(4) . . ?
C52 C47 C46 119.9(4) . . ?
C48 C47 C46 121.6(4) . . ?
C47 C48 C49 120.2(4) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 120.3(5) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 119.8(5) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.4(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 120.9(5) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C58 C53 C54 117.3(4) . . ?
C58 C53 C46 122.3(4) . . ?
C54 C53 C46 120.2(4) . . ?
C55 C54 C53 121.1(5) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 119.7(5) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.3(5) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C53 121.3(5) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
C60 C59 C64 118.8(4) . . ?
C60 C59 C45 121.3(4) . . ?
C64 C59 C45 119.9(4) . . ?
C59 C60 C61 120.4(5) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 120.0(5) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.1(5) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 119.9(5) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C59 120.7(5) . . ?
C63 C64 H64 119.7 . . ?
C59 C64 H64 119.7 . . ?
O5 C65 C66 110.8(3) . . ?
O5 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
O5 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
F17 C66 F18 106.8(4) . . ?
F17 C66 C65 108.9(4) . . ?
F18 C66 C65 107.6(4) . . ?
F17 C66 C67 104.9(4) . . ?
F18 C66 C67 105.1(4) . . ?
C65 C66 C67 122.6(4) . . ?
F20 C67 F19 106.0(4) . . ?
F20 C67 C68 112.1(4) . . ?
F19 C67 C68 107.7(4) . . ?
F20 C67 C66 108.7(4) . . ?
F19 C67 C66 105.0(4) . . ?
C68 C67 C66 116.6(4) . . ?
F21 C68 F22 106.3(4) . . ?
F21 C68 C69 106.6(4) . . ?
F22 C68 C69 106.8(4) . . ?
F21 C68 C67 107.6(4) . . ?
F22 C68 C67 109.6(4) . . ?
C69 C68 C67 119.3(4) . . ?
F23 C69 F24 106.7(4) . . ?
F23 C69 C70 111.8(4) . . ?
F24 C69 C70 108.0(4) . . ?
F23 C69 C68 108.0(4) . . ?
F24 C69 C68 106.5(4) . . ?
C70 C69 C68 115.4(4) . . ?
O6 C70 C69 105.1(4) . . ?
O6 C70 H70A 110.7 . . ?
C69 C70 H70A 110.7 . . ?
O6 C70 H70B 110.7 . . ?
C69 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?

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
C9 C1 C2 C3 2.8(7) . . . . ?
C15 C1 C2 C3 -179.2(4) . . . . ?
C9 C1 C2 C21 -175.8(4) . . . . ?
C15 C1 C2 C21 2.2(7) . . . . ?
C1 C2 C3 C8 48.3(6) . . . . ?
C21 C2 C3 C8 -133.0(4) . . . . ?
C1 C2 C3 C4 -130.4(5) . . . . ?
C21 C2 C3 C4 48.3(5) . . . . ?
C8 C3 C4 C5 -2.1(7) . . . . ?
C2 C3 C4 C5 176.7(4) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
C5 C6 C7 C8 -0.9(8) . . . . ?
C6 C7 C8 C3 -1.5(7) . . . . ?
C4 C3 C8 C7 3.0(7) . . . . ?
C2 C3 C8 C7 -175.7(4) . . . . ?
C2 C1 C9 C10 50.2(7) . . . . ?
C15 C1 C9 C10 -128.0(5) . . . . ?
C2 C1 C9 C14 -132.3(5) . . . . ?
C15 C1 C9 C14 49.5(6) . . . . ?
C14 C9 C10 C11 -1.1(7) . . . . ?
C1 C9 C10 C11 176.4(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 2.0(8) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C12 C13 C14 C9 0.4(8) . . . . ?
C10 C9 C14 C13 1.1(8) . . . . ?
C1 C9 C14 C13 -176.5(5) . . . . ?
C2 C1 C15 C20 52.3(6) . . . . ?
C9 C1 C15 C20 -129.4(4) . . . . ?
C2 C1 C15 C16 -128.6(5) . . . . ?
C9 C1 C15 C16 49.7(6) . . . . ?
C20 C15 C16 C17 -2.0(7) . . . . ?
C1 C15 C16 C17 178.8(5) . . . . ?
C15 C16 C17 C18 2.1(8) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
C16 C15 C20 C19 0.5(7) . . . . ?
C1 C15 C20 C19 179.6(4) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C1 C2 C21 C26 47.0(6) . . . . ?
C3 C2 C21 C26 -131.7(4) . . . . ?
C1 C2 C21 C22 -129.5(5) . . . . ?
C3 C2 C21 C22 51.7(6) . . . . ?
C26 C21 C22 C23 -1.7(6) . . . . ?
C2 C21 C22 C23 174.9(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C21 C22 C23 O1 -174.1(4) . . . . ?
C27 O1 C23 C22 -86.4(5) . . . . ?
C27 O1 C23 C24 99.5(5) . . . . ?
C32 O2 C24 C23 -141.5(4) . . . . ?
C32 O2 C24 C25 43.3(6) . . . . ?
C22 C23 C24 O2 -175.3(4) . . . . ?
O1 C23 C24 O2 -1.2(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
O1 C23 C24 C25 174.4(4) . . . . ?
C33 O3 C25 C26 -36.7(5) . . . . ?
C33 O3 C25 C24 142.8(4) . . . . ?
O2 C24 C25 O3 -3.0(6) . . . . ?
C23 C24 C25 O3 -178.1(4) . . . . ?
O2 C24 C25 C26 176.6(4) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C22 C21 C26 C25 3.4(6) . . . . ?
C2 C21 C26 C25 -173.1(4) . . . . ?
O3 C25 C26 C21 176.2(4) . . . . ?
C24 C25 C26 C21 -3.3(6) . . . . ?
C23 O1 C27 C28 -75.6(5) . . . . ?
O1 C27 C28 F2 61.8(6) . . . . ?
O1 C27 C28 F1 174.7(4) . . . . ?
O1 C27 C28 C29 -64.2(6) . . . . ?
F2 C28 C29 F3 137.0(4) . . . . ?
F1 C28 C29 F3 24.3(6) . . . . ?
C27 C28 C29 F3 -96.8(5) . . . . ?
F2 C28 C29 F4 -109.1(5) . . . . ?
F1 C28 C29 F4 138.3(5) . . . . ?
C27 C28 C29 F4 17.2(6) . . . . ?
F2 C28 C29 C30 15.4(6) . . . . ?
F1 C28 C29 C30 -97.2(5) . . . . ?
C27 C28 C29 C30 141.7(5) . . . . ?
F3 C29 C30 F5 -78.8(5) . . . . ?
F4 C29 C30 F5 167.6(4) . . . . ?
C28 C29 C30 F5 42.7(6) . . . . ?
F3 C29 C30 F6 35.3(5) . . . . ?
F4 C29 C30 F6 -78.4(5) . . . . ?
C28 C29 C30 F6 156.8(4) . . . . ?
F3 C29 C30 C31 154.6(4) . . . . ?
F4 C29 C30 C31 40.9(6) . . . . ?
C28 C29 C30 C31 -83.9(6) . . . . ?
F5 C30 C31 F8 165.2(4) . . . . ?
F6 C30 C31 F8 51.3(5) . . . . ?
C29 C30 C31 F8 -68.4(5) . . . . ?
F5 C30 C31 F7 52.6(5) . . . . ?
F6 C30 C31 F7 -61.3(5) . . . . ?
C29 C30 C31 F7 179.0(4) . . . . ?
F5 C30 C31 C32 -67.9(6) . . . . ?
F6 C30 C31 C32 178.2(4) . . . . ?
C29 C30 C31 C32 58.5(6) . . . . ?
C24 O2 C32 C31 157.0(4) . . . . ?
F8 C31 C32 O2 56.2(5) . . . . ?
F7 C31 C32 O2 171.4(4) . . . . ?
C30 C31 C32 O2 -69.0(5) . . . . ?
C25 O3 C33 C34 -167.1(3) . . . . ?
O3 C33 C34 F10 48.2(5) . . . . ?
O3 C33 C34 F9 -68.7(5) . . . . ?
O3 C33 C34 C35 170.0(4) . . . . ?
F10 C34 C35 F12 55.4(4) . . . . ?
F9 C34 C35 F12 169.9(4) . . . . ?
C33 C34 C35 F12 -67.5(5) . . . . ?
F10 C34 C35 F11 170.8(4) . . . . ?
F9 C34 C35 F11 -74.7(4) . . . . ?
C33 C34 C35 F11 47.8(5) . . . . ?
F10 C34 C35 C36 -66.8(5) . . . . ?
F9 C34 C35 C36 47.7(5) . . . . ?
C33 C34 C35 C36 170.3(4) . . . . ?
F12 C35 C36 F14 -72.0(4) . . . . ?
F11 C35 C36 F14 171.7(4) . . . . ?
C34 C35 C36 F14 49.8(5) . . . . ?
F12 C35 C36 F13 171.5(4) . . . . ?
F11 C35 C36 F13 55.2(4) . . . . ?
C34 C35 C36 F13 -66.7(5) . . . . ?
F12 C35 C36 C37 50.6(5) . . . . ?
F11 C35 C36 C37 -65.7(5) . . . . ?
C34 C35 C36 C37 172.3(4) . . . . ?
F14 C36 C37 F16 58.3(4) . . . . ?
F13 C36 C37 F16 173.8(4) . . . . ?
C35 C36 C37 F16 -64.8(5) . . . . ?
F14 C36 C37 F15 172.8(4) . . . . ?
F13 C36 C37 F15 -71.8(4) . . . . ?
C35 C36 C37 F15 49.7(5) . . . . ?
F14 C36 C37 C38 -65.0(5) . . . . ?
F13 C36 C37 C38 50.5(5) . . . . ?
C35 C36 C37 C38 171.9(4) . . . . ?
C39 O4 C38 C37 -163.9(4) . . . . ?
F16 C37 C38 O4 59.5(5) . . . . ?
F15 C37 C38 O4 -57.4(5) . . . . ?
C36 C37 C38 O4 -178.5(4) . . . . ?
C38 O4 C39 C44 -29.1(6) . . . . ?
C38 O4 C39 C40 152.8(4) . . . . ?
C65 O5 C40 C41 66.9(5) . . . . ?
C65 O5 C40 C39 -117.1(4) . . . . ?
O4 C39 C40 O5 5.9(6) . . . . ?
C44 C39 C40 O5 -172.4(4) . . . . ?
O4 C39 C40 C41 -178.0(4) . . . . ?
C44 C39 C40 C41 3.8(6) . . . . ?
C70 O6 C41 C42 24.1(7) . . . . ?
C70 O6 C41 C40 -158.0(4) . . . . ?
O5 C40 C41 C42 176.5(4) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
O5 C40 C41 O6 -1.5(6) . . . . ?
C39 C40 C41 O6 -177.7(4) . . . . ?
O6 C41 C42 C43 174.8(4) . . . . ?
C40 C41 C42 C43 -3.0(7) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
C41 C42 C43 C45 -174.2(4) . . . . ?
O4 C39 C44 C43 176.5(4) . . . . ?
C40 C39 C44 C43 -5.4(6) . . . . ?
C42 C43 C44 C39 2.7(6) . . . . ?
C45 C43 C44 C39 178.3(4) . . . . ?
C42 C43 C45 C46 -151.1(4) . . . . ?
C44 C43 C45 C46 33.4(7) . . . . ?
C42 C43 C45 C59 31.8(6) . . . . ?
C44 C43 C45 C59 -143.7(4) . . . . ?
C43 C45 C46 C53 -167.9(4) . . . . ?
C59 C45 C46 C53 9.1(6) . . . . ?
C43 C45 C46 C47 8.2(7) . . . . ?
C59 C45 C46 C47 -174.8(4) . . . . ?
C45 C46 C47 C52 -126.4(5) . . . . ?
C53 C46 C47 C52 50.1(6) . . . . ?
C45 C46 C47 C48 54.4(6) . . . . ?
C53 C46 C47 C48 -129.2(4) . . . . ?
C52 C47 C48 C49 1.9(7) . . . . ?
C46 C47 C48 C49 -178.9(4) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C48 C49 C50 C51 -0.4(8) . . . . ?
C49 C50 C51 C52 -0.1(9) . . . . ?
C50 C51 C52 C47 1.6(8) . . . . ?
C48 C47 C52 C51 -2.5(7) . . . . ?
C46 C47 C52 C51 178.3(5) . . . . ?
C45 C46 C53 C58 51.3(6) . . . . ?
C47 C46 C53 C58 -125.1(5) . . . . ?
C45 C46 C53 C54 -132.7(5) . . . . ?
C47 C46 C53 C54 50.8(6) . . . . ?
C58 C53 C54 C55 0.3(7) . . . . ?
C46 C53 C54 C55 -175.8(5) . . . . ?
C53 C54 C55 C56 1.0(8) . . . . ?
C54 C55 C56 C57 -1.6(8) . . . . ?
C55 C56 C57 C58 0.9(8) . . . . ?
C56 C57 C58 C53 0.5(8) . . . . ?
C54 C53 C58 C57 -1.1(7) . . . . ?
C46 C53 C58 C57 175.0(4) . . . . ?
C46 C45 C59 C60 47.7(6) . . . . ?
C43 C45 C59 C60 -135.0(4) . . . . ?
C46 C45 C59 C64 -130.1(5) . . . . ?
C43 C45 C59 C64 47.2(6) . . . . ?
C64 C59 C60 C61 3.5(7) . . . . ?
C45 C59 C60 C61 -174.3(4) . . . . ?
C59 C60 C61 C62 -0.6(8) . . . . ?
C60 C61 C62 C63 -1.6(8) . . . . ?
C61 C62 C63 C64 0.9(8) . . . . ?
C62 C63 C64 C59 2.2(8) . . . . ?
C60 C59 C64 C63 -4.3(7) . . . . ?
C45 C59 C64 C63 173.5(4) . . . . ?
C40 O5 C65 C66 -135.5(4) . . . . ?
O5 C65 C66 F17 -50.7(5) . . . . ?
O5 C65 C66 F18 -166.1(3) . . . . ?
O5 C65 C66 C67 72.1(5) . . . . ?
F17 C66 C67 F20 55.3(4) . . . . ?
F18 C66 C67 F20 167.8(3) . . . . ?
C65 C66 C67 F20 -69.3(5) . . . . ?
F17 C66 C67 F19 -57.7(4) . . . . ?
F18 C66 C67 F19 54.8(4) . . . . ?
C65 C66 C67 F19 177.7(4) . . . . ?
F17 C66 C67 C68 -176.8(4) . . . . ?
F18 C66 C67 C68 -64.4(5) . . . . ?
C65 C66 C67 C68 58.6(6) . . . . ?
F20 C67 C68 F21 -115.9(4) . . . . ?
F19 C67 C68 F21 0.3(5) . . . . ?
C66 C67 C68 F21 117.9(4) . . . . ?
F20 C67 C68 F22 129.0(4) . . . . ?
F19 C67 C68 F22 -114.8(4) . . . . ?
C66 C67 C68 F22 2.8(5) . . . . ?
F20 C67 C68 C69 5.5(6) . . . . ?
F19 C67 C68 C69 121.7(4) . . . . ?
C66 C67 C68 C69 -120.7(4) . . . . ?
F21 C68 C69 F23 71.9(4) . . . . ?
F22 C68 C69 F23 -174.8(3) . . . . ?
C67 C68 C69 F23 -49.9(5) . . . . ?
F21 C68 C69 F24 -42.3(5) . . . . ?
F22 C68 C69 F24 71.0(5) . . . . ?
C67 C68 C69 F24 -164.2(4) . . . . ?
F21 C68 C69 C70 -162.2(4) . . . . ?
F22 C68 C69 C70 -48.9(5) . . . . ?
C67 C68 C69 C70 76.0(6) . . . . ?
C41 O6 C70 C69 174.6(4) . . . . ?
F23 C69 C70 O6 80.6(5) . . . . ?
F24 C69 C70 O6 -162.4(4) . . . . ?
C68 C69 C70 O6 -43.4(6) . . . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-4

