# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_cu_dm17346_0m
_database_code_depnum_ccdc_archive 'CCDC 2017303'
loop_
_audit_author_name
_audit_author_address
'Zhuo Zeng'
;South China Normal University
China
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H44 F8 O4'
_chemical_formula_weight         980.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.9525(2)
_cell_length_b                   14.0868(3)
_cell_length_c                   19.2659(4)
_cell_angle_alpha                76.5590(10)
_cell_angle_beta                 75.7270(10)
_cell_angle_gamma                80.8660(10)
_cell_volume                     2531.20(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4991
_cell_measurement_theta_min      6.489
_cell_measurement_theta_max      122.253

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            27759
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.244
_diffrn_reflns_theta_max         64.992
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.911
_reflns_number_total             8317
_reflns_number_gt                5993
_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)+(0.1515P)²+1.5846P] 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     SHELXL
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8317
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2755
_refine_ls_wR_factor_gt          0.2520
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.4925(3) 0.43374(19) 0.23230(14) 0.0721(7) Uani 1 1 d . . . . .
O2 O 0.4763(3) 0.26071(17) 0.14940(14) 0.0687(7) Uani 1 1 d . . . . .
O3 O 0.2084(6) 0.0323(3) 0.3301(2) 0.150(2) Uani 1 1 d . . . . .
O4 O 0.3190(3) 0.2246(2) 0.45742(15) 0.0788(8) Uani 1 1 d . . . . .
F1 F 0.7098(3) 0.40977(18) 0.01836(12) 0.0983(9) Uani 1 1 d . . . . .
F2 F 0.5045(3) 0.44924(17) 0.08309(13) 0.0882(7) Uani 1 1 d . . . . .
F3 F 0.8124(3) 0.3378(3) 0.13478(16) 0.1109(10) Uani 1 1 d . . . . .
F4 F 0.7209(3) 0.4902(2) 0.12673(16) 0.1117(10) Uani 1 1 d . . . . .
F5 F 0.4038(5) 0.0491(4) 0.4014(3) 0.1682(18) Uani 1 1 d . . . . .
F6 F 0.2588(8) -0.0629(3) 0.4572(3) 0.212(3) Uani 1 1 d . . . . .
F7 F 0.1242(5) 0.0315(3) 0.5587(3) 0.1684(18) Uani 1 1 d . . . . .
F8 F 0.3448(5) 0.0359(3) 0.5422(2) 0.1519(15) Uani 1 1 d . . . . .
C1 C 0.5840(5) 0.2825(3) 0.0873(2) 0.0691(10) Uani 1 1 d . . . . .
H1A H 0.5539 0.2800 0.0436 0.083 Uiso 1 1 calc R U . . .
H1B H 0.6653 0.2351 0.0911 0.083 Uiso 1 1 calc R U . . .
C2 C 0.6192(4) 0.3843(3) 0.08320(19) 0.0657(9) Uani 1 1 d . . . . .
C3 C 0.6887(4) 0.3963(3) 0.1431(2) 0.0727(11) Uani 1 1 d . . . . .
C4 C 0.6149(4) 0.3696(3) 0.2212(2) 0.0669(9) Uani 1 1 d . . . . .
H4A H 0.5926 0.3024 0.2324 0.080 Uiso 1 1 calc R U . . .
H4B H 0.6740 0.3752 0.2529 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3897(4) 0.4083(3) 0.29253(18) 0.0589(8) Uani 1 1 d . . . . .
C6 C 0.2669(4) 0.4690(3) 0.2966(2) 0.0690(10) Uani 1 1 d . . . . .
H6 H 0.2598 0.5251 0.2604 0.083 Uiso 1 1 calc R U . . .
C7 C 0.1545(4) 0.4483(3) 0.35321(19) 0.0651(9) Uani 1 1 d . . . . .
C8 C 0.1669(4) 0.3645(3) 0.40913(18) 0.0637(9) Uani 1 1 d . . . . .
H8 H 0.0915 0.3488 0.4477 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2921(4) 0.3067(3) 0.40552(18) 0.0596(8) Uani 1 1 d . . . . .
C10 C 0.4054(4) 0.3269(3) 0.34824(18) 0.0591(8) Uani 1 1 d . . . . .
H10 H 0.4898 0.2873 0.3469 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2073(6) 0.1812(3) 0.5079(3) 0.0925(14) Uani 1 1 d . . . . .
H11A H 0.1207 0.2066 0.4922 0.111 Uiso 1 1 calc R U . . .
H11B H 0.1996 0.1960 0.5555 0.111 Uiso 1 1 calc R U . . .
C12 C 0.2345(7) 0.0713(4) 0.5121(3) 0.1100(18) Uani 1 1 d . . . . .
C13 C 0.2647(9) 0.0343(4) 0.4397(4) 0.125(2) Uani 1 1 d . . . . .
C14 C 0.1853(9) 0.0834(4) 0.3871(3) 0.131(3) Uani 1 1 d . . . . .
H14A H 0.0870 0.0883 0.4104 0.157 Uiso 1 1 calc R U . . .
H14B H 0.2115 0.1494 0.3674 0.157 Uiso 1 1 calc R U . . .
C15 C 0.3096(6) 0.0561(3) 0.2675(2) 0.0913(15) Uani 1 1 d . . . . .
C16 C 0.3670(5) -0.0205(3) 0.2309(2) 0.0825(13) Uani 1 1 d . . . . .
H16 H 0.3390 -0.0829 0.2504 0.099 Uiso 1 1 calc R U . . .
C17 C 0.4646(4) -0.0044(3) 0.16624(19) 0.0596(8) Uani 1 1 d . . . . .
C18 C 0.5025(4) 0.0902(2) 0.13594(18) 0.0567(8) Uani 1 1 d . . . . .
H18 H 0.5651 0.1029 0.0911 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4453(4) 0.1650(3) 0.17367(19) 0.0596(8) Uani 1 1 d . . . . .
C20 C 0.3493(5) 0.1485(3) 0.2391(2) 0.0821(13) Uani 1 1 d . . . . .
H20 H 0.3119 0.1994 0.2637 0.099 Uiso 1 1 calc R U . . .
C21 C 0.0227(4) 0.5194(3) 0.3555(2) 0.0692(10) Uani 1 1 d . . . . .
C22 C -0.0975(5) 0.4921(3) 0.3565(2) 0.0738(11) Uani 1 1 d . . . . .
C23 C -0.1128(4) 0.3877(3) 0.3500(2) 0.0722(10) Uani 1 1 d . . . . .
C24 C -0.0318(6) 0.3444(4) 0.2949(3) 0.0970(15) Uani 1 1 d . . . . .
H24 H 0.0371 0.3778 0.2604 0.116 Uiso 1 1 calc R U . . .
C25 C -0.0509(9) 0.2537(5) 0.2899(5) 0.130(2) Uani 1 1 d . . . . .
H25 H 0.0056 0.2252 0.2523 0.156 Uiso 1 1 calc R U . . .
C26 C -0.1530(12) 0.2027(5) 0.3399(6) 0.145(3) Uani 1 1 d . . . . .
H26 H -0.1649 0.1400 0.3363 0.174 Uiso 1 1 calc R U . . .
C27 C -0.2371(9) 0.2455(5) 0.3951(4) 0.131(3) Uani 1 1 d . . . . .
H27 H -0.3064 0.2119 0.4290 0.157 Uiso 1 1 calc R U . . .
C28 C -0.2184(5) 0.3386(4) 0.4001(3) 0.0895(13) Uani 1 1 d . . . . .
H28 H -0.2762 0.3684 0.4367 0.107 Uiso 1 1 calc R U . . .
C29 C -0.2296(4) 0.5600(3) 0.3624(2) 0.0710(10) Uani 1 1 d . . . . .
C30 C -0.3082(7) 0.5758(4) 0.3104(3) 0.1088(18) Uani 1 1 d . . . . .
H30 H -0.2769 0.5485 0.2690 0.131 Uiso 1 1 calc R U . . .
C31 C -0.4407(7) 0.6358(6) 0.3217(4) 0.134(2) Uani 1 1 d . . . . .
H31 H -0.4991 0.6447 0.2893 0.160 Uiso 1 1 calc R U . . .
C32 C -0.4769(8) 0.6779(7) 0.3797(6) 0.157(3) Uani 1 1 d . . . . .
H32 H -0.5568 0.7224 0.3839 0.189 Uiso 1 1 calc R U . . .
C33 C -0.4055(7) 0.6598(7) 0.4314(5) 0.149(3) Uani 1 1 d . . . . .
H33 H -0.4384 0.6867 0.4729 0.179 Uiso 1 1 calc R U . . .
C34 C -0.2844(5) 0.6019(5) 0.4229(3) 0.1055(18) Uani 1 1 d . . . . .
H34 H -0.2346 0.5893 0.4597 0.127 Uiso 1 1 calc R U . . .
C35 C 0.0412(4) 0.6215(3) 0.3547(2) 0.0642(9) Uani 1 1 d . . . . .
C36 C 0.0152(5) 0.6989(3) 0.3004(3) 0.0890(13) Uani 1 1 d . . . . .
H36 H -0.0251 0.6898 0.2641 0.107 Uiso 1 1 calc R U . . .
C37 C 0.0489(8) 0.7920(4) 0.2993(4) 0.131(3) Uani 1 1 d . . . . .
H37 H 0.0333 0.8435 0.2611 0.158 Uiso 1 1 calc R U . . .
C38 C 0.1032(8) 0.8089(6) 0.3518(5) 0.129(3) Uani 1 1 d . . . . .
H38 H 0.1202 0.8721 0.3516 0.155 Uiso 1 1 calc R U . . .
C39 C 0.1327(6) 0.7336(5) 0.4045(4) 0.111(2) Uani 1 1 d . . . . .
H39 H 0.1730 0.7452 0.4400 0.133 Uiso 1 1 calc R U . . .
C40 C 0.1053(5) 0.6394(4) 0.4080(3) 0.0830(12) Uani 1 1 d . . . . .
H40 H 0.1285 0.5882 0.4448 0.100 Uiso 1 1 calc R U . . .
C41 C 0.5319(4) -0.0883(2) 0.12964(18) 0.0557(8) Uani 1 1 d . . . . .
C42 C 0.6716(4) -0.1043(2) 0.11002(18) 0.0568(8) Uani 1 1 d . . . . .
C43 C 0.7642(4) -0.0480(3) 0.1328(2) 0.0660(9) Uani 1 1 d . . . . .
C44 C 0.7547(6) -0.0488(4) 0.2053(3) 0.0985(15) Uani 1 1 d . . . . .
H44 H 0.6913 -0.0852 0.2414 0.118 Uiso 1 1 calc R U . . .
C45 C 0.8401(9) 0.0049(5) 0.2241(4) 0.131(2) Uani 1 1 d . . . . .
H45 H 0.8355 0.0028 0.2733 0.157 Uiso 1 1 calc R U . . .
C46 C 0.9306(7) 0.0608(5) 0.1723(5) 0.125(2) Uani 1 1 d . . . . .
H46 H 0.9854 0.0979 0.1859 0.150 Uiso 1 1 calc R U . . .
C47 C 0.9407(5) 0.0624(4) 0.1006(4) 0.1051(18) Uani 1 1 d . . . . .
H47 H 1.0027 0.1003 0.0648 0.126 Uiso 1 1 calc R U . . .
C48 C 0.8578(4) 0.0072(3) 0.0809(3) 0.0753(11) Uani 1 1 d . . . . .
H48 H 0.8659 0.0076 0.0318 0.090 Uiso 1 1 calc R U . . .
C49 C 0.7464(4) -0.1776(3) 0.0654(2) 0.0607(9) Uani 1 1 d . . . . .
C50 C 0.8499(5) -0.2467(3) 0.0886(3) 0.0815(12) Uani 1 1 d . . . . .
H50 H 0.8755 -0.2461 0.1317 0.098 Uiso 1 1 calc R U . . .
C51 C 0.9152(5) -0.3166(4) 0.0480(4) 0.1081(19) Uani 1 1 d . . . . .
H51 H 0.9833 -0.3635 0.0646 0.130 Uiso 1 1 calc R U . . .
C52 C 0.8810(5) -0.3179(4) -0.0160(4) 0.1088(19) Uani 1 1 d . . . . .
H52 H 0.9252 -0.3657 -0.0426 0.131 Uiso 1 1 calc R U . . .
C53 C 0.7812(5) -0.2484(4) -0.0411(3) 0.0918(14) Uani 1 1 d . . . . .
H53 H 0.7588 -0.2486 -0.0852 0.110 Uiso 1 1 calc R U . . .
C54 C 0.7133(4) -0.1778(3) -0.0008(2) 0.0701(10) Uani 1 1 d . . . . .
H54 H 0.6459 -0.1308 -0.0180 0.084 Uiso 1 1 calc R U . . .
C55 C 0.4341(4) -0.1525(2) 0.12034(17) 0.0542(8) Uani 1 1 d . . . . .
C56 C 0.4640(4) -0.2537(3) 0.1327(2) 0.0655(9) Uani 1 1 d . . . . .
H56 H 0.5478 -0.2823 0.1453 0.079 Uiso 1 1 calc R U . . .
C57 C 0.3702(5) -0.3132(3) 0.1263(2) 0.0738(11) Uani 1 1 d . . . . .
H57 H 0.3918 -0.3810 0.1350 0.089 Uiso 1 1 calc R U . . .
C58 C 0.2478(5) -0.2731(3) 0.1077(2) 0.0771(12) Uani 1 1 d . . . . .
H58 H 0.1860 -0.3130 0.1030 0.092 Uiso 1 1 calc R U . . .
C59 C 0.2157(5) -0.1727(4) 0.0958(3) 0.0815(12) Uani 1 1 d . . . . .
H59 H 0.1314 -0.1448 0.0836 0.098 Uiso 1 1 calc R U . . .
C60 C 0.3079(4) -0.1134(3) 0.1020(2) 0.0699(10) Uani 1 1 d . . . . .
H60 H 0.2848 -0.0458 0.0938 0.084 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 C5 1.363(4) . ?
O1 C4 1.400(4) . ?
O2 C19 1.379(4) . ?
O2 C1 1.406(4) . ?
O3 C15 1.379(5) . ?
O3 C14 1.402(6) . ?
O4 C9 1.381(4) . ?
O4 C11 1.400(5) . ?
F1 C2 1.357(4) . ?
F2 C2 1.345(4) . ?
F3 C3 1.365(5) . ?
F4 C3 1.358(5) . ?
F5 C13 1.422(9) . ?
F6 C13 1.339(7) . ?
F7 C12 1.341(7) . ?
F8 C12 1.339(7) . ?
C1 C2 1.510(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.536(6) . ?
C3 C4 1.491(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.372(5) . ?
C5 C10 1.394(5) . ?
C6 C7 1.371(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.413(5) . ?
C7 C21 1.517(6) . ?
C8 C9 1.372(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.516(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.546(10) . ?
C13 C14 1.423(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.369(6) . ?
C15 C16 1.395(6) . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(5) . ?
C17 C41 1.499(5) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.308(6) . ?
C21 C35 1.475(5) . ?
C22 C29 1.494(6) . ?
C22 C23 1.539(6) . ?
C23 C24 1.368(7) . ?
C23 C28 1.391(6) . ?
C24 C25 1.349(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.376(6) . ?
C29 C34 1.381(6) . ?
C30 C31 1.446(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.330(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.317(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.341(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.365(6) . ?
C35 C40 1.422(6) . ?
C36 C37 1.398(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.340(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.338(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.345(5) . ?
C41 C55 1.496(5) . ?
C42 C49 1.487(5) . ?
C42 C43 1.505(5) . ?
C43 C48 1.371(6) . ?
C43 C44 1.374(6) . ?
C44 C45 1.383(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.358(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.355(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.386(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.385(6) . ?
C49 C54 1.393(5) . ?
C50 C51 1.381(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.362(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.374(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.391(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.383(5) . ?
C55 C56 1.386(5) . ?
C56 C57 1.393(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.354(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.378(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.377(6) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C4 118.7(3) . . ?
C19 O2 C1 118.5(3) . . ?
C15 O3 C14 120.7(4) . . ?
C9 O4 C11 119.3(3) . . ?
O2 C1 C2 107.6(3) . . ?
O2 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O2 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
F2 C2 F1 107.5(3) . . ?
F2 C2 C1 110.4(3) . . ?
F1 C2 C1 107.2(3) . . ?
F2 C2 C3 108.3(3) . . ?
F1 C2 C3 106.8(3) . . ?
C1 C2 C3 116.3(3) . . ?
F4 C3 F3 106.5(3) . . ?
F4 C3 C4 110.6(3) . . ?
F3 C3 C4 107.2(4) . . ?
F4 C3 C2 107.2(4) . . ?
F3 C3 C2 105.7(3) . . ?
C4 C3 C2 119.0(3) . . ?
O1 C4 C3 108.2(3) . . ?
O1 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O1 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O1 C5 C6 116.0(3) . . ?
O1 C5 C10 123.5(3) . . ?
C6 C5 C10 120.5(3) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 C21 118.5(3) . . ?
C8 C7 C21 122.1(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 O4 124.6(3) . . ?
C8 C9 C10 122.1(3) . . ?
O4 C9 C10 113.4(3) . . ?
C9 C10 C5 118.2(3) . . ?
C9 C10 H10 120.9 . . ?
C5 C10 H10 120.9 . . ?
O4 C11 C12 107.9(4) . . ?
O4 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
O4 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
F8 C12 F7 106.5(4) . . ?
F8 C12 C11 109.2(5) . . ?
F7 C12 C11 106.9(5) . . ?
F8 C12 C13 106.2(6) . . ?
F7 C12 C13 110.0(6) . . ?
C11 C12 C13 117.5(4) . . ?
F6 C13 F5 106.6(6) . . ?
F6 C13 C14 113.2(6) . . ?
F5 C13 C14 102.7(6) . . ?
F6 C13 C12 107.3(6) . . ?
F5 C13 C12 109.2(6) . . ?
C14 C13 C12 117.3(6) . . ?
O3 C14 C13 110.5(6) . . ?
O3 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
O3 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 O3 124.2(4) . . ?
C20 C15 C16 120.3(4) . . ?
O3 C15 C16 115.4(4) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 C41 120.1(3) . . ?
C18 C17 C41 120.5(3) . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 O2 114.5(3) . . ?
C20 C19 C18 121.5(3) . . ?
O2 C19 C18 124.0(3) . . ?
C15 C20 C19 119.1(4) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C35 122.8(4) . . ?
C22 C21 C7 122.2(4) . . ?
C35 C21 C7 115.0(3) . . ?
C21 C22 C29 122.9(4) . . ?
C21 C22 C23 122.2(4) . . ?
C29 C22 C23 114.9(3) . . ?
C24 C23 C28 119.5(5) . . ?
C24 C23 C22 122.4(4) . . ?
C28 C23 C22 118.0(4) . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.9(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 119.4(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 119.9(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 119.7(6) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C30 C29 C34 117.2(5) . . ?
C30 C29 C22 120.6(4) . . ?
C34 C29 C22 121.9(4) . . ?
C29 C30 C31 118.5(5) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 118.4(6) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C33 C32 C31 123.4(7) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C32 C33 C34 118.7(7) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C29 123.4(5) . . ?
C33 C34 H34 118.3 . . ?
C29 C34 H34 118.3 . . ?
C36 C35 C40 117.5(4) . . ?
C36 C35 C21 123.5(4) . . ?
C40 C35 C21 118.6(4) . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 121.8(7) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C39 C38 C37 118.9(6) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 122.3(6) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C35 119.1(5) . . ?
C39 C40 H40 120.4 . . ?
C35 C40 H40 120.4 . . ?
C42 C41 C55 124.1(3) . . ?
C42 C41 C17 120.3(3) . . ?
C55 C41 C17 115.6(3) . . ?
C41 C42 C49 123.7(3) . . ?
C41 C42 C43 121.3(3) . . ?
C49 C42 C43 115.1(3) . . ?
C48 C43 C44 118.8(4) . . ?
C48 C43 C42 120.1(3) . . ?
C44 C43 C42 121.0(4) . . ?
C43 C44 C45 119.4(6) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 121.3(6) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 119.8(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 119.5(6) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 121.1(5) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C54 118.7(4) . . ?
C50 C49 C42 120.8(3) . . ?
C54 C49 C42 120.5(3) . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 119.8(5) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.0(4) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C60 C55 C56 117.5(3) . . ?
C60 C55 C41 121.3(3) . . ?
C56 C55 C41 121.2(3) . . ?
C55 C56 C57 120.9(4) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 119.5(4) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 120.3(4) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C55 121.4(4) . . ?
C59 C60 H60 119.3 . . ?
C55 C60 H60 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 O2 C1 C2 -166.8(3) . . . . ?
O2 C1 C2 F2 -55.5(4) . . . . ?
O2 C1 C2 F1 -172.2(3) . . . . ?
O2 C1 C2 C3 68.4(4) . . . . ?
F2 C2 C3 F4 -59.5(4) . . . . ?
F1 C2 C3 F4 56.0(4) . . . . ?
C1 C2 C3 F4 175.6(3) . . . . ?
F2 C2 C3 F3 -172.7(3) . . . . ?
F1 C2 C3 F3 -57.3(4) . . . . ?
C1 C2 C3 F3 62.3(4) . . . . ?
F2 C2 C3 C4 66.9(4) . . . . ?
F1 C2 C3 C4 -177.7(3) . . . . ?
C1 C2 C3 C4 -58.1(5) . . . . ?
C5 O1 C4 C3 162.2(3) . . . . ?
F4 C3 C4 O1 59.9(4) . . . . ?
F3 C3 C4 O1 175.5(3) . . . . ?
C2 C3 C4 O1 -64.8(5) . . . . ?
C4 O1 C5 C6 -173.6(3) . . . . ?
C4 O1 C5 C10 7.4(5) . . . . ?
O1 C5 C6 C7 177.3(3) . . . . ?
C10 C5 C6 C7 -3.7(6) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
C5 C6 C7 C21 178.8(4) . . . . ?
C6 C7 C8 C9 0.8(6) . . . . ?
C21 C7 C8 C9 -176.2(3) . . . . ?
C7 C8 C9 O4 178.2(3) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C11 O4 C9 C8 16.4(6) . . . . ?
C11 O4 C9 C10 -164.0(4) . . . . ?
C8 C9 C10 C5 -0.6(5) . . . . ?
O4 C9 C10 C5 179.8(3) . . . . ?
O1 C5 C10 C9 -177.9(3) . . . . ?
C6 C5 C10 C9 3.1(5) . . . . ?
C9 O4 C11 C12 134.0(4) . . . . ?
O4 C11 C12 F8 67.3(6) . . . . ?
O4 C11 C12 F7 -177.9(5) . . . . ?
O4 C11 C12 C13 -53.7(7) . . . . ?
F8 C12 C13 F6 69.1(7) . . . . ?
F7 C12 C13 F6 -45.7(8) . . . . ?
C11 C12 C13 F6 -168.3(6) . . . . ?
F8 C12 C13 F5 -46.0(6) . . . . ?
F7 C12 C13 F5 -160.8(5) . . . . ?
C11 C12 C13 F5 76.6(7) . . . . ?
F8 C12 C13 C14 -162.2(6) . . . . ?
F7 C12 C13 C14 83.0(7) . . . . ?
C11 C12 C13 C14 -39.6(10) . . . . ?
C15 O3 C14 C13 -93.2(7) . . . . ?
F6 C13 C14 O3 -44.8(9) . . . . ?
F5 C13 C14 O3 69.6(6) . . . . ?
C12 C13 C14 O3 -170.7(6) . . . . ?
C14 O3 C15 C20 -30.8(10) . . . . ?
C14 O3 C15 C16 152.5(6) . . . . ?
C20 C15 C16 C17 0.5(8) . . . . ?
O3 C15 C16 C17 177.3(5) . . . . ?
C15 C16 C17 C18 -2.3(7) . . . . ?
C15 C16 C17 C41 176.3(4) . . . . ?
C16 C17 C18 C19 3.0(6) . . . . ?
C41 C17 C18 C19 -175.7(3) . . . . ?
C1 O2 C19 C20 173.3(4) . . . . ?
C1 O2 C19 C18 -7.7(5) . . . . ?
C17 C18 C19 C20 -1.9(6) . . . . ?
C17 C18 C19 O2 179.2(3) . . . . ?
O3 C15 C20 C19 -175.9(5) . . . . ?
C16 C15 C20 C19 0.7(8) . . . . ?
O2 C19 C20 C15 179.1(4) . . . . ?
C18 C19 C20 C15 0.0(7) . . . . ?
C6 C7 C21 C22 122.4(4) . . . . ?
C8 C7 C21 C22 -60.7(5) . . . . ?
C6 C7 C21 C35 -56.2(5) . . . . ?
C8 C7 C21 C35 120.7(4) . . . . ?
C35 C21 C22 C29 -4.6(6) . . . . ?
C7 C21 C22 C29 176.9(3) . . . . ?
C35 C21 C22 C23 174.1(3) . . . . ?
C7 C21 C22 C23 -4.4(6) . . . . ?
C21 C22 C23 C24 -52.0(6) . . . . ?
C29 C22 C23 C24 126.8(4) . . . . ?
C21 C22 C23 C28 131.7(4) . . . . ?
C29 C22 C23 C28 -49.5(5) . . . . ?
C28 C23 C24 C25 -1.9(7) . . . . ?
C22 C23 C24 C25 -178.2(5) . . . . ?
C23 C24 C25 C26 0.5(9) . . . . ?
C24 C25 C26 C27 0.5(11) . . . . ?
C25 C26 C27 C28 -0.1(10) . . . . ?
C26 C27 C28 C23 -1.3(8) . . . . ?
C24 C23 C28 C27 2.3(7) . . . . ?
C22 C23 C28 C27 178.7(4) . . . . ?
C21 C22 C29 C30 123.7(5) . . . . ?
C23 C22 C29 C30 -55.1(6) . . . . ?
C21 C22 C29 C34 -62.4(7) . . . . ?
C23 C22 C29 C34 118.8(5) . . . . ?
C34 C29 C30 C31 0.9(9) . . . . ?
C22 C29 C30 C31 175.1(5) . . . . ?
C29 C30 C31 C32 3.9(11) . . . . ?
C30 C31 C32 C33 -7.2(15) . . . . ?
C31 C32 C33 C34 5.2(15) . . . . ?
C32 C33 C34 C29 0.2(13) . . . . ?
C30 C29 C34 C33 -3.1(10) . . . . ?
C22 C29 C34 C33 -177.2(6) . . . . ?
C22 C21 C35 C36 -60.5(6) . . . . ?
C7 C21 C35 C36 118.1(4) . . . . ?
C22 C21 C35 C40 127.5(4) . . . . ?
C7 C21 C35 C40 -53.9(5) . . . . ?
C40 C35 C36 C37 -1.1(7) . . . . ?
C21 C35 C36 C37 -173.3(4) . . . . ?
C35 C36 C37 C38 -2.0(9) . . . . ?
C36 C37 C38 C39 3.6(10) . . . . ?
C37 C38 C39 C40 -2.0(10) . . . . ?
C38 C39 C40 C35 -1.2(8) . . . . ?
C36 C35 C40 C39 2.7(6) . . . . ?
C21 C35 C40 C39 175.2(4) . . . . ?
C16 C17 C41 C42 -127.8(4) . . . . ?
C18 C17 C41 C42 50.8(5) . . . . ?
C16 C17 C41 C55 49.7(5) . . . . ?
C18 C17 C41 C55 -131.7(3) . . . . ?
C55 C41 C42 C49 10.7(5) . . . . ?
C17 C41 C42 C49 -172.0(3) . . . . ?
C55 C41 C42 C43 -169.0(3) . . . . ?
C17 C41 C42 C43 8.3(5) . . . . ?
C41 C42 C43 C48 -121.4(4) . . . . ?
C49 C42 C43 C48 58.9(5) . . . . ?
C41 C42 C43 C44 57.1(6) . . . . ?
C49 C42 C43 C44 -122.7(4) . . . . ?
C48 C43 C44 C45 -0.6(8) . . . . ?
C42 C43 C44 C45 -179.1(5) . . . . ?
C43 C44 C45 C46 1.9(10) . . . . ?
C44 C45 C46 C47 -1.7(11) . . . . ?
C45 C46 C47 C48 0.3(10) . . . . ?
C44 C43 C48 C47 -0.8(7) . . . . ?
C42 C43 C48 C47 177.7(4) . . . . ?
C46 C47 C48 C43 1.0(8) . . . . ?
C41 C42 C49 C50 -128.1(4) . . . . ?
C43 C42 C49 C50 51.6(5) . . . . ?
C41 C42 C49 C54 51.9(5) . . . . ?
C43 C42 C49 C54 -128.4(4) . . . . ?
C54 C49 C50 C51 -2.3(6) . . . . ?
C42 C49 C50 C51 177.7(4) . . . . ?
C49 C50 C51 C52 1.2(8) . . . . ?
C50 C51 C52 C53 0.5(9) . . . . ?
C51 C52 C53 C54 -1.0(8) . . . . ?
C52 C53 C54 C49 -0.2(7) . . . . ?
C50 C49 C54 C53 1.8(6) . . . . ?
C42 C49 C54 C53 -178.2(4) . . . . ?
C42 C41 C55 C60 -143.9(4) . . . . ?
C17 C41 C55 C60 38.8(5) . . . . ?
C42 C41 C55 C56 38.8(5) . . . . ?
C17 C41 C55 C56 -138.6(3) . . . . ?
C60 C55 C56 C57 0.3(5) . . . . ?
C41 C55 C56 C57 177.8(3) . . . . ?
C55 C56 C57 C58 0.2(6) . . . . ?
C56 C57 C58 C59 -0.8(6) . . . . ?
C57 C58 C59 C60 0.7(7) . . . . ?
C58 C59 C60 C55 -0.1(7) . . . . ?
C56 C55 C60 C59 -0.4(6) . . . . ?
C41 C55 C60 C59 -177.8(4) . . . . ?

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
C4 H4A O2 0.97 2.41 2.960(5) 115.6 .

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.060

_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_d8v18824_0m
_database_code_depnum_ccdc_archive 'CCDC 2017306'
loop_
_audit_author_name
_audit_author_address
'Zhuo Zeng'
;South China Normal University
China
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H56 O4'
_chemical_formula_weight         865.06

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   5.6038(2)
_cell_length_b                   9.5867(4)
_cell_length_c                   23.3111(9)
_cell_angle_alpha                89.0650(10)
_cell_angle_beta                 84.1400(10)
_cell_angle_gamma                74.9460(10)
_cell_volume                     1202.95(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6612
_cell_measurement_theta_min      4.755
_cell_measurement_theta_max      54.796

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            17538
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4677
_reflns_number_gt                3548
_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)+(0.0551P)²+0.2443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.075(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4677
_refine_ls_number_parameters     334
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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
O1 O 0.9529(2) 0.30927(14) 0.88359(5) 0.0710(4) Uani 1 1 d . . . . .
O2 O 0.1510(2) 0.63326(15) 0.91467(5) 0.0711(4) Uani 1 1 d D . . . .
C1 C 0.7484(3) 0.40239(17) 0.86445(6) 0.0529(4) Uani 1 1 d . . . . .
C2 C 0.7596(3) 0.42389(17) 0.80516(6) 0.0504(4) Uani 1 1 d . . . . .
H2 H 0.8996 0.3756 0.7815 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5640(3) 0.51652(16) 0.78138(6) 0.0439(4) Uani 1 1 d . . . . .
C4 C 0.3522(3) 0.58674(17) 0.81692(6) 0.0486(4) Uani 1 1 d . . . . .
H4 H 0.2171 0.6469 0.8011 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3453(3) 0.56608(18) 0.87568(6) 0.0513(4) Uani 1 1 d . . . . .
C6 C 0.5422(3) 0.47406(18) 0.90008(6) 0.0546(4) Uani 1 1 d . . . . .
H6 H 0.5355 0.4609 0.9398 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5796(3) 0.53971(16) 0.71750(6) 0.0424(4) Uani 1 1 d . . . . .
C8 C 0.5186(3) 0.67240(16) 0.69392(6) 0.0422(4) Uani 1 1 d . . . . .
C9 C 0.4567(3) 0.80855(16) 0.72874(6) 0.0434(4) Uani 1 1 d . . . . .
C10 C 0.2346(3) 0.91205(18) 0.72456(8) 0.0568(4) Uani 1 1 d . . . . .
H10 H 0.1250 0.8965 0.6995 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1737(3) 1.0375(2) 0.75699(8) 0.0664(5) Uani 1 1 d . . . . .
H11 H 0.0223 1.1047 0.7543 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3355(4) 1.06382(19) 0.79331(7) 0.0643(5) Uani 1 1 d . . . . .
H12 H 0.2935 1.1480 0.8155 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5600(4) 0.96455(19) 0.79652(7) 0.0623(5) Uani 1 1 d . . . . .
H13 H 0.6722 0.9828 0.8203 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6200(3) 0.83766(18) 0.76462(7) 0.0525(4) Uani 1 1 d . . . . .
H14 H 0.7720 0.7711 0.7673 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5050(3) 0.69602(17) 0.63062(6) 0.0460(4) Uani 1 1 d . . . . .
C16 C 0.3601(4) 0.6356(2) 0.60006(8) 0.0739(6) Uani 1 1 d . . . . .
H16 H 0.2736 0.5741 0.6185 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3410(5) 0.6650(3) 0.54206(9) 0.0938(8) Uani 1 1 d . . . . .
H17 H 0.2414 0.6236 0.5219 0.113 Uiso 1 1 calc R U . . .
C18 C 0.4680(5) 0.7545(3) 0.51448(8) 0.0916(7) Uani 1 1 d . . . . .
H18 H 0.4546 0.7745 0.4756 0.110 Uiso 1 1 calc R U . . .
C19 C 0.6137(5) 0.8140(3) 0.54397(8) 0.0853(7) Uani 1 1 d . . . . .
H19 H 0.7023 0.8739 0.5251 0.102 Uiso 1 1 calc R U . . .
C20 C 0.6313(4) 0.7865(2) 0.60165(7) 0.0632(5) Uani 1 1 d . . . . .
H20 H 0.7299 0.8293 0.6215 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6737(3) 0.40478(16) 0.68185(6) 0.0430(4) Uani 1 1 d . . . . .
C22 C 0.5625(3) 0.29237(18) 0.68903(7) 0.0578(4) Uani 1 1 d . . . . .
H22 H 0.4243 0.3020 0.7158 0.069 Uiso 1 1 calc R U . . .
C23 C 0.6512(4) 0.1664(2) 0.65744(8) 0.0700(5) Uani 1 1 d . . . . .
H23 H 0.5708 0.0928 0.6625 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8569(4) 0.1489(2) 0.61876(8) 0.0700(5) Uani 1 1 d . . . . .
H24 H 0.9184 0.0633 0.5977 0.084 Uiso 1 1 calc R U . . .
C25 C 0.9711(4) 0.2579(2) 0.61124(9) 0.0762(6) Uani 1 1 d . . . . .
H25 H 1.1116 0.2464 0.5850 0.091 Uiso 1 1 calc R U . . .
C26 C 0.8800(3) 0.3859(2) 0.64228(8) 0.0630(5) Uani 1 1 d . . . . .
H26 H 0.9589 0.4599 0.6363 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9624(4) 0.2920(2) 0.94386(7) 0.0675(5) Uani 1 1 d . . . . .
H27A H 0.8199 0.2608 0.9609 0.081 Uiso 1 1 calc R U . . .
H27B H 0.9614 0.3827 0.9618 0.081 Uiso 1 1 calc R U . . .
C28 C 1.1993(5) 0.1795(3) 0.95253(8) 0.0893(9) Uani 1 1 d . . . . .
C29 C -0.0708(6) 0.7152(4) 0.89295(15) 0.0517(8) Uani 0.6 1 d D U P A 1
H29A H -0.1355 0.6547 0.8690 0.062 Uiso 0.6 1 calc R U P A 1
H29B H -0.0380 0.7945 0.8699 0.062 Uiso 0.6 1 calc R U P A 1
C30 C -0.2549(5) 0.7720(3) 0.94422(12) 0.0566(6) Uani 0.6 1 d D U P A 1
H30A H -0.2798 0.6908 0.9672 0.068 Uiso 0.6 1 calc R U P A 1
H30B H -0.4128 0.8205 0.9305 0.068 Uiso 0.6 1 calc R U P A 1
C31 C -0.1790(6) 0.8765(3) 0.98278(12) 0.0559(7) Uani 0.6 1 d D U P A 1
H31A H -0.2877 0.9728 0.9801 0.067 Uiso 0.6 1 calc R U P A 1
H31B H -0.0099 0.8803 0.9707 0.067 Uiso 0.6 1 calc R U P A 1
C29' C -0.0137(10) 0.7717(6) 0.8931(2) 0.0574(11) Uani 0.4 1 d D U P A 2
H29C H 0.0863 0.8240 0.8695 0.069 Uiso 0.4 1 calc R U P A 2
H29D H -0.1329 0.7494 0.8697 0.069 Uiso 0.4 1 calc R U P A 2
C30' C -0.1475(8) 0.8623(5) 0.94470(19) 0.0586(8) Uani 0.4 1 d D U P A 2
H30C H -0.2584 0.9490 0.9311 0.070 Uiso 0.4 1 calc R U P A 2
H30D H -0.0258 0.8921 0.9650 0.070 Uiso 0.4 1 calc R U P A 2
C31' C -0.2987(8) 0.7875(5) 0.98756(18) 0.0579(9) Uani 0.4 1 d D U P A 2
H31C H -0.2615 0.6846 0.9797 0.070 Uiso 0.4 1 calc R U P A 2
H31D H -0.4758 0.8299 0.9875 0.070 Uiso 0.4 1 calc R U P A 2
H28A H 1.203(4) 0.098(3) 0.9326(11) 0.094(8) Uiso 1 1 d . . . . .
H28B H 1.332(4) 0.216(2) 0.9359(10) 0.091(8) Uiso 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
O1 C1 1.3673(18) . ?
O1 C27 1.4168(19) . ?
O2 C5 1.3710(18) . ?
O2 C29 1.424(3) . ?
O2 C29' 1.518(5) . ?
C1 C6 1.381(2) . ?
C1 C2 1.391(2) . ?
C2 C3 1.378(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(2) . ?
C3 C7 1.4991(19) . ?
C4 C5 1.379(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.352(2) . ?
C7 C21 1.494(2) . ?
C8 C9 1.492(2) . ?
C8 C15 1.4958(19) . ?
C9 C14 1.382(2) . ?
C9 C10 1.387(2) . ?
C10 C11 1.378(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.370(2) . ?
C15 C20 1.382(2) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.378(2) . ?
C21 C22 1.378(2) . ?
C22 C23 1.375(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.506(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C31 1.595(4) 2_667 ?
C28 C31' 1.620(5) 2_667 ?
C28 H28A 0.91(2) . ?
C28 H28B 0.95(2) . ?
C29 C30 1.506(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.524(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C28 1.596(4) 2_667 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C29' C30' 1.509(7) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30' C31' 1.533(6) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' C28 1.620(5) 2_667 ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?

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
C1 O1 C27 118.34(12) . . ?
C5 O2 C29 118.00(18) . . ?
C5 O2 C29' 114.3(2) . . ?
O1 C1 C6 124.04(13) . . ?
O1 C1 C2 115.50(13) . . ?
C6 C1 C2 120.46(14) . . ?
C3 C2 C1 120.22(14) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.72(13) . . ?
C2 C3 C7 119.64(13) . . ?
C4 C3 C7 120.64(13) . . ?
C5 C4 C3 119.38(13) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
O2 C5 C4 124.28(14) . . ?
O2 C5 C6 114.42(13) . . ?
C4 C5 C6 121.30(14) . . ?
C1 C6 C5 118.89(14) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C21 122.53(13) . . ?
C8 C7 C3 122.70(13) . . ?
C21 C7 C3 114.75(12) . . ?
C7 C8 C9 123.02(13) . . ?
C7 C8 C15 123.07(13) . . ?
C9 C8 C15 113.91(12) . . ?
C14 C9 C10 118.00(15) . . ?
C14 C9 C8 121.55(13) . . ?
C10 C9 C8 120.42(14) . . ?
C11 C10 C9 121.03(16) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.35(16) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.34(17) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.40(17) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.82(15) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C20 117.82(15) . . ?
C16 C15 C8 121.95(15) . . ?
C20 C15 C8 120.15(14) . . ?
C15 C16 C17 120.83(19) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.73(18) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 121.09(19) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C26 C21 C22 117.61(15) . . ?
C26 C21 C7 121.34(14) . . ?
C22 C21 C7 121.00(14) . . ?
C23 C22 C21 121.49(17) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 120.17(18) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.42(18) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.61(18) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.69(18) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O1 C27 C28 107.10(14) . . ?
O1 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O1 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 C31 108.27(18) . 2_667 ?
C27 C28 C31' 109.4(2) . 2_667 ?
C27 C28 H28A 109.0(15) . . ?
C31 C28 H28A 100.7(16) 2_667 . ?
C31' C28 H28A 134.8(15) 2_667 . ?
C27 C28 H28B 106.8(15) . . ?
C31 C28 H28B 123.7(14) 2_667 . ?
C31' C28 H28B 83.0(15) 2_667 . ?
H28A C28 H28B 108(2) . . ?
O2 C29 C30 107.1(2) . . ?
O2 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O2 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
C29 C30 C31 114.7(3) . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C28 108.0(3) . 2_667 ?
C30 C31 H31A 110.1 . . ?
C28 C31 H31A 110.1 2_667 . ?
C30 C31 H31B 110.1 . . ?
C28 C31 H31B 110.1 2_667 . ?
H31A C31 H31B 108.4 . . ?
C30' C29' O2 108.2(4) . . ?
C30' C29' H29C 110.1 . . ?
O2 C29' H29C 110.1 . . ?
C30' C29' H29D 110.1 . . ?
O2 C29' H29D 110.1 . . ?
H29C C29' H29D 108.4 . . ?
C29' C30' C31' 115.1(4) . . ?
C29' C30' H30C 108.5 . . ?
C31' C30' H30C 108.5 . . ?
C29' C30' H30D 108.5 . . ?
C31' C30' H30D 108.5 . . ?
H30C C30' H30D 107.5 . . ?
C30' C31' C28 100.4(4) . 2_667 ?
C30' C31' H31C 111.7 . . ?
C28 C31' H31C 111.7 2_667 . ?
C30' C31' H31D 111.7 . . ?
C28 C31' H31D 111.7 2_667 . ?
H31C C31' H31D 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
C27 O1 C1 C6 -4.4(3) . . . . ?
C27 O1 C1 C2 174.75(17) . . . . ?
O1 C1 C2 C3 -179.53(15) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C1 C2 C3 C7 179.42(15) . . . . ?
C2 C3 C4 C5 2.2(2) . . . . ?
C7 C3 C4 C5 -178.45(15) . . . . ?
C29 O2 C5 C4 8.4(3) . . . . ?
C29' O2 C5 C4 -21.7(3) . . . . ?
C29 O2 C5 C6 -172.3(2) . . . . ?
C29' O2 C5 C6 157.7(3) . . . . ?
C3 C4 C5 O2 177.67(16) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
O1 C1 C6 C5 -179.99(17) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
O2 C5 C6 C1 -179.28(16) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C2 C3 C7 C8 -133.14(16) . . . . ?
C4 C3 C7 C8 47.5(2) . . . . ?
C2 C3 C7 C21 45.5(2) . . . . ?
C4 C3 C7 C21 -133.88(15) . . . . ?
C21 C7 C8 C9 -171.65(13) . . . . ?
C3 C7 C8 C9 6.9(2) . . . . ?
C21 C7 C8 C15 8.9(2) . . . . ?
C3 C7 C8 C15 -172.62(13) . . . . ?
C7 C8 C9 C14 56.4(2) . . . . ?
C15 C8 C9 C14 -124.05(15) . . . . ?
C7 C8 C9 C10 -125.50(17) . . . . ?
C15 C8 C9 C10 54.04(19) . . . . ?
C14 C9 C10 C11 -2.6(2) . . . . ?
C8 C9 C10 C11 179.20(15) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C10 C9 C14 C13 1.7(2) . . . . ?
C8 C9 C14 C13 179.86(15) . . . . ?
C12 C13 C14 C9 0.4(3) . . . . ?
C7 C8 C15 C16 54.8(2) . . . . ?
C9 C8 C15 C16 -124.70(18) . . . . ?
C7 C8 C15 C20 -128.27(18) . . . . ?
C9 C8 C15 C20 52.2(2) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
C8 C15 C16 C17 176.74(19) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C15 1.1(3) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
C8 C15 C20 C19 -177.47(18) . . . . ?
C8 C7 C21 C26 56.0(2) . . . . ?
C3 C7 C21 C26 -122.67(16) . . . . ?
C8 C7 C21 C22 -126.53(17) . . . . ?
C3 C7 C21 C22 54.83(19) . . . . ?
C26 C21 C22 C23 -0.8(2) . . . . ?
C7 C21 C22 C23 -178.41(15) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
C7 C21 C26 C25 177.34(16) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C1 O1 C27 C28 177.4(2) . . . . ?
O1 C27 C28 C31 -163.4(2) . . . 2_667 ?
O1 C27 C28 C31' 149.7(3) . . . 2_667 ?
C5 O2 C29 C30 178.0(2) . . . . ?
C29' O2 C29 C30 -92.9(7) . . . . ?
O2 C29 C30 C31 63.7(3) . . . . ?
C29 C30 C31 C28 -127.9(3) . . . 2_667 ?
C5 O2 C29' C30' -157.5(3) . . . . ?
C29 O2 C29' C30' 98.2(8) . . . . ?
O2 C29' C30' C31' -55.8(5) . . . . ?
C29' C30' C31' C28 130.1(4) . . . 2_667 ?

_refine_diff_density_max         0.162
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.029

_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_d8v19830_0m
_database_code_depnum_ccdc_archive 'CCDC 2017304'
loop_
_audit_author_name
_audit_author_address
'Zhuo Zeng'
;South China Normal University
China
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H66 F12 O6'
_chemical_formula_weight         1471.42

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.0167(4)
_cell_length_b                   13.5794(5)
_cell_length_c                   22.8168(9)
_cell_angle_alpha                93.7120(10)
_cell_angle_beta                 95.6130(10)
_cell_angle_gamma                92.8560(10)
_cell_volume                     3691.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9433
_cell_measurement_theta_min      4.700
_cell_measurement_theta_max      54.737

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(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            63411
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14467
_reflns_number_gt                10475
_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)+(0.0438P)²+2.5178P] 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     SHELXL
_refine_ls_extinction_coef       0.0053(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14467
_refine_ls_number_parameters     974
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.89019(12) 0.30190(10) 0.83813(6) 0.0475(4) Uani 1 1 d . . . . .
F2 F 0.84099(11) 0.32150(9) 0.74562(6) 0.0427(3) Uani 1 1 d . . . . .
F3 F 1.09873(11) 0.37772(11) 0.82822(6) 0.0508(4) Uani 1 1 d . . . . .
F4 F 1.05128(12) 0.40555(9) 0.73629(6) 0.0452(3) Uani 1 1 d . . . . .
F5 F 0.56844(14) 0.14973(14) 0.46567(7) 0.0683(5) Uani 1 1 d . . . . .
F6 F 0.60692(13) 0.07912(11) 0.54822(7) 0.0594(4) Uani 1 1 d . . . . .
F7 F 0.42957(12) 0.20728(14) 0.53552(7) 0.0671(5) Uani 1 1 d . . . . .
F8 F 0.55438(13) 0.32650(12) 0.53187(6) 0.0573(4) Uani 1 1 d . . . . .
F9 F 0.19593(14) 0.72496(11) 0.73144(7) 0.0631(5) Uani 1 1 d . . . . .
F10 F 0.10378(11) 0.62601(11) 0.78287(8) 0.0624(5) Uani 1 1 d . . . . .
F11 F 0.26523(14) 0.63600(12) 0.86892(7) 0.0587(4) Uani 1 1 d . . . . .
F12 F 0.22324(13) 0.78147(11) 0.84201(8) 0.0628(5) Uani 1 1 d . . . . .
O1 O 0.77385(12) 0.46923(10) 0.81293(8) 0.0390(4) Uani 1 1 d . . . . .
O2 O 1.11957(13) 0.23476(12) 0.71044(7) 0.0395(4) Uani 1 1 d . . . . .
O3 O 0.78753(13) 0.20520(12) 0.57819(7) 0.0398(4) Uani 1 1 d . . . . .
O4 O 0.48663(14) 0.32517(12) 0.63669(7) 0.0424(4) Uani 1 1 d . . . . .
O5 O 0.27964(12) 0.49331(10) 0.77563(7) 0.0338(4) Uani 1 1 d . . . . .
O6 O 0.45246(13) 0.64332(11) 0.81207(10) 0.0553(5) Uani 1 1 d . . . . .
C1 C 0.56735(18) 0.65141(16) 0.81508(11) 0.0379(5) Uani 1 1 d . . . . .
C2 C 0.63017(18) 0.74055(16) 0.81914(11) 0.0361(5) Uani 1 1 d . . . . .
H2 H 0.5948 0.8016 0.8200 0.043 Uiso 1 1 calc R U . . .
C3 C 0.74594(18) 0.73842(15) 0.82188(10) 0.0310(5) Uani 1 1 d . . . . .
C4 C 0.79675(18) 0.64882(15) 0.81900(10) 0.0318(5) Uani 1 1 d . . . . .
H4 H 0.8758 0.6476 0.8197 0.038 Uiso 1 1 calc R U . . .
C5 C 0.73160(18) 0.56160(15) 0.81508(10) 0.0313(5) Uani 1 1 d . . . . .
C6 C 0.61683(18) 0.56169(16) 0.81333(11) 0.0358(5) Uani 1 1 d . . . . .
H6 H 0.5725 0.5014 0.8110 0.043 Uiso 1 1 calc R U . . .
C7 C 0.81822(17) 0.83254(15) 0.82906(10) 0.0305(5) Uani 1 1 d . . . . .
C8 C 0.90044(18) 0.84733(15) 0.87386(10) 0.0325(5) Uani 1 1 d . . . . .
C9 C 0.91586(19) 0.78123(16) 0.92353(10) 0.0358(5) Uani 1 1 d . . . . .
C10 C 0.8253(2) 0.74362(17) 0.95097(10) 0.0397(6) Uani 1 1 d . . . . .
H10 H 0.7519 0.7622 0.9388 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8411(3) 0.67995(19) 0.99540(12) 0.0527(7) Uani 1 1 d . . . . .
H11 H 0.7784 0.6541 1.0130 0.063 Uiso 1 1 calc R U . . .
C12 C 0.9467(3) 0.6537(2) 1.01424(15) 0.0732(9) Uani 1 1 d . . . . .
H12 H 0.9573 0.6095 1.0446 0.088 Uiso 1 1 calc R U . . .
C13 C 1.0371(3) 0.6920(3) 0.98883(16) 0.0800(11) Uani 1 1 d . . . . .
H13 H 1.1104 0.6744 1.0020 0.096 Uiso 1 1 calc R U . . .
C14 C 1.0222(2) 0.7559(2) 0.94422(13) 0.0571(7) Uani 1 1 d . . . . .
H14 H 1.0856 0.7828 0.9276 0.069 Uiso 1 1 calc R U . . .
C15 C 0.98815(18) 0.93005(16) 0.87469(10) 0.0339(5) Uani 1 1 d . . . . .
C16 C 1.0054(2) 1.00106(19) 0.92115(12) 0.0509(7) Uani 1 1 d . . . . .
H16 H 0.9593 0.9993 0.9526 0.061 Uiso 1 1 calc R U . . .
C17 C 1.0896(3) 1.0750(2) 0.92227(14) 0.0646(9) Uani 1 1 d . . . . .
H17 H 1.1000 1.1247 0.9539 0.077 Uiso 1 1 calc R U . . .
C18 C 1.1579(2) 1.0761(2) 0.87736(15) 0.0636(9) Uani 1 1 d . . . . .
H18 H 1.2169 1.1257 0.8784 0.076 Uiso 1 1 calc R U . . .
C19 C 1.1413(2) 1.0060(2) 0.83118(14) 0.0567(8) Uani 1 1 d . . . . .
H19 H 1.1886 1.0069 0.8002 0.068 Uiso 1 1 calc R U . . .
C20 C 1.05630(19) 0.93426(18) 0.82956(12) 0.0424(6) Uani 1 1 d . . . . .
H20 H 1.0442 0.8867 0.7968 0.051 Uiso 1 1 calc R U . . .
C21 C 0.79544(18) 0.90392(15) 0.78316(10) 0.0320(5) Uani 1 1 d . . . . .
C22 C 0.79516(18) 1.00530(16) 0.79720(11) 0.0357(5) Uani 1 1 d . . . . .
H22 H 0.8120 1.0305 0.8371 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7706(2) 1.06973(18) 0.75366(13) 0.0463(6) Uani 1 1 d . . . . .
H23 H 0.7696 1.1386 0.7640 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7477(2) 1.0346(2) 0.69581(13) 0.0510(7) Uani 1 1 d . . . . .
H24 H 0.7313 1.0791 0.6661 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7484(2) 0.9347(2) 0.68079(12) 0.0500(7) Uani 1 1 d . . . . .
H25 H 0.7338 0.9103 0.6407 0.060 Uiso 1 1 calc R U . . .
C26 C 0.7706(2) 0.86981(17) 0.72445(11) 0.0401(6) Uani 1 1 d . . . . .
H26 H 0.7687 0.8009 0.7140 0.048 Uiso 1 1 calc R U . . .
C27 C 0.88906(19) 0.46570(16) 0.80744(12) 0.0395(6) Uani 1 1 d . . . . .
H27A H 0.9331 0.4909 0.8448 0.047 Uiso 1 1 calc R U . . .
H27B H 0.9103 0.5067 0.7755 0.047 Uiso 1 1 calc R U . . .
C28 C 0.91123(18) 0.35891(16) 0.79306(10) 0.0348(5) Uani 1 1 d . . . . .
C29 C 1.03082(19) 0.34375(17) 0.77892(10) 0.0359(5) Uani 1 1 d . . . . .
C30 C 1.0574(2) 0.23808(17) 0.76024(10) 0.0369(5) Uani 1 1 d . . . . .
H30A H 1.1008 0.2096 0.7935 0.044 Uiso 1 1 calc R U . . .
H30B H 0.9865 0.1973 0.7506 0.044 Uiso 1 1 calc R U . . .
C31 C 1.06183(18) 0.24738(16) 0.65590(10) 0.0334(5) Uani 1 1 d . . . . .
C32 C 1.1241(2) 0.28990(18) 0.61530(11) 0.0397(6) Uani 1 1 d . . . . .
H32 H 1.2011 0.3086 0.6256 0.048 Uiso 1 1 calc R U . . .
C33 C 1.0740(2) 0.30499(18) 0.55986(11) 0.0403(6) Uani 1 1 d . . . . .
C34 C 0.9602(2) 0.27654(18) 0.54488(10) 0.0391(5) Uani 1 1 d . . . . .
H34 H 0.9250 0.2865 0.5068 0.047 Uiso 1 1 calc R U . . .
C35 C 0.90029(18) 0.23399(16) 0.58619(10) 0.0328(5) Uani 1 1 d . . . . .
C36 C 0.95077(19) 0.21853(16) 0.64192(10) 0.0343(5) Uani 1 1 d . . . . .
H36 H 0.9091 0.1885 0.6700 0.041 Uiso 1 1 calc R U . . .
C37 C 1.1419(2) 0.35756(18) 0.51778(11) 0.0429(6) Uani 1 1 d . . . . .
C38 C 1.1454(2) 0.32361(19) 0.46197(11) 0.0438(6) Uani 1 1 d . . . . .
C39 C 1.2035(2) 0.38170(18) 0.41901(11) 0.0440(6) Uani 1 1 d . . . . .
C40 C 1.1741(2) 0.47768(19) 0.40802(12) 0.0508(7) Uani 1 1 d . . . . .
H40 H 1.1188 0.5070 0.4295 0.061 Uiso 1 1 calc R U . . .
C41 C 1.2227(3) 0.5305(2) 0.36718(13) 0.0612(8) Uani 1 1 d . . . . .
H41 H 1.2012 0.5953 0.3599 0.073 Uiso 1 1 calc R U . . .
C42 C 1.3032(3) 0.4877(2) 0.33699(13) 0.0599(8) Uani 1 1 d . . . . .
H42 H 1.3380 0.5247 0.3092 0.072 Uiso 1 1 calc R U . . .
C43 C 1.3351(3) 0.3953(2) 0.34519(12) 0.0590(8) Uani 1 1 d . . . . .
H43 H 1.3908 0.3675 0.3235 0.071 Uiso 1 1 calc R U . . .
C44 C 1.2830(2) 0.3404(2) 0.38723(12) 0.0545(7) Uani 1 1 d . . . . .
H44 H 1.3033 0.2748 0.3933 0.065 Uiso 1 1 calc R U . . .
C45 C 1.0925(2) 0.22369(17) 0.43755(11) 0.0396(6) Uani 1 1 d . . . . .
C46 C 1.0246(2) 0.2183(2) 0.38489(12) 0.0489(6) Uani 1 1 d . . . . .
H46 H 1.0125 0.2764 0.3646 0.059 Uiso 1 1 calc R U . . .
C47 C 0.9736(3) 0.1281(2) 0.36144(16) 0.0693(9) Uani 1 1 d . . . . .
H47 H 0.9244 0.1249 0.3261 0.083 Uiso 1 1 calc R U . . .
C48 C 0.9951(3) 0.0437(2) 0.38980(18) 0.0760(10) Uani 1 1 d . . . . .
H48 H 0.9606 -0.0182 0.3741 0.091 Uiso 1 1 calc R U . . .
C49 C 1.0657(3) 0.0489(2) 0.44042(17) 0.0694(9) Uani 1 1 d . . . . .
H49 H 1.0818 -0.0097 0.4594 0.083 Uiso 1 1 calc R U . . .
C50 C 1.1140(2) 0.1380(2) 0.46429(13) 0.0543(7) Uani 1 1 d . . . . .
H50 H 1.1628 0.1404 0.4998 0.065 Uiso 1 1 calc R U . . .
C51 C 1.20883(19) 0.44906(17) 0.54162(10) 0.0364(5) Uani 1 1 d . U . . .
C52 C 1.1575(2) 0.5284(2) 0.56808(11) 0.0500(6) Uani 1 1 d . U . . .
H52 H 1.0789 0.5252 0.5703 0.060 Uiso 1 1 calc R U . . .
C53 C 1.2240(3) 0.61365(19) 0.59151(12) 0.0553(7) Uani 1 1 d . . . . .
H53 H 1.1903 0.6686 0.6090 0.066 Uiso 1 1 calc R U . . .
C54 C 1.3377(3) 0.6158(2) 0.58861(12) 0.0583(8) Uani 1 1 d . . . . .
H54 H 1.3824 0.6732 0.6039 0.070 Uiso 1 1 calc R U . . .
C55 C 1.3872(3) 0.5386(2) 0.56462(13) 0.0578(8) Uani 1 1 d . . . . .
H55 H 1.4662 0.5408 0.5640 0.069 Uiso 1 1 calc R U . . .
C56 C 1.3239(2) 0.4576(2) 0.54133(11) 0.0441(6) Uani 1 1 d . . . . .
H56 H 1.3603 0.4041 0.5240 0.053 Uiso 1 1 calc R U . . .
C57 C 0.7336(2) 0.2023(2) 0.52041(11) 0.0450(6) Uani 1 1 d . . . . .
H57A H 0.7706 0.1568 0.4938 0.054 Uiso 1 1 calc R U . . .
H57B H 0.7370 0.2690 0.5053 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6133(2) 0.1665(2) 0.52299(11) 0.0460(6) Uani 1 1 d . . . . .
C59 C 0.5375(2) 0.23678(19) 0.55355(11) 0.0425(6) Uani 1 1 d . . . . .
C60 C 0.5525(2) 0.24650(18) 0.62025(10) 0.0400(6) Uani 1 1 d . . . . .
H60A H 0.5266 0.1846 0.6365 0.048 Uiso 1 1 calc R U . . .
H60B H 0.6322 0.2616 0.6349 0.048 Uiso 1 1 calc R U . . .
C61 C 0.46010(18) 0.33549(16) 0.69402(10) 0.0322(5) Uani 1 1 d . . . . .
C62 C 0.50008(18) 0.27818(16) 0.73824(10) 0.0325(5) Uani 1 1 d . . . . .
H62 H 0.5536 0.2308 0.7312 0.039 Uiso 1 1 calc R U . . .
C63 C 0.46035(17) 0.29111(15) 0.79378(10) 0.0306(5) Uani 1 1 d . . . . .
C64 C 0.38739(17) 0.36399(15) 0.80449(10) 0.0306(5) Uani 1 1 d . . . . .
H64 H 0.3618 0.3737 0.8424 0.037 Uiso 1 1 calc R U . . .
C65 C 0.35137(17) 0.42334(15) 0.75954(10) 0.0295(5) Uani 1 1 d . . . . .
C66 C 0.38638(18) 0.40933(15) 0.70403(10) 0.0319(5) Uani 1 1 d . . . . .
H66 H 0.3608 0.4491 0.6733 0.038 Uiso 1 1 calc R U . . .
C67 C 0.49466(18) 0.22630(15) 0.84218(10) 0.0308(5) Uani 1 1 d . . . . .
C68 C 0.49160(18) 0.12668(16) 0.83431(10) 0.0315(5) Uani 1 1 d . . . . .
C69 C 0.44199(18) 0.07036(15) 0.77851(10) 0.0322(5) Uani 1 1 d . . . . .
C70 C 0.34378(19) 0.09738(17) 0.74718(11) 0.0388(5) Uani 1 1 d . . . . .
H70 H 0.3062 0.1523 0.7618 0.047 Uiso 1 1 calc R U . . .
C71 C 0.3008(2) 0.0458(2) 0.69547(12) 0.0521(7) Uani 1 1 d . . . . .
H71 H 0.2342 0.0658 0.6747 0.062 Uiso 1 1 calc R U . . .
C72 C 0.3530(2) -0.0346(2) 0.67343(13) 0.0612(8) Uani 1 1 d . . . . .
H72 H 0.3230 -0.0697 0.6375 0.073 Uiso 1 1 calc R U . . .
C73 C 0.4496(2) -0.0637(2) 0.70401(13) 0.0552(7) Uani 1 1 d . . . . .
H73 H 0.4859 -0.1194 0.6893 0.066 Uiso 1 1 calc R U . . .
C74 C 0.4932(2) -0.01180(17) 0.75600(11) 0.0423(6) Uani 1 1 d . . . . .
H74 H 0.5594 -0.0325 0.7768 0.051 Uiso 1 1 calc R U . . .
C75 C 0.5403(2) 0.06598(16) 0.88183(10) 0.0352(5) Uani 1 1 d . . . . .
C76 C 0.4814(2) -0.01795(17) 0.89728(11) 0.0448(6) Uani 1 1 d . . . . .
H76 H 0.4092 -0.0366 0.8777 0.054 Uiso 1 1 calc R U . . .
C77 C 0.5273(3) -0.07448(19) 0.94107(12) 0.0568(8) Uani 1 1 d . . . . .
H77 H 0.4862 -0.1311 0.9516 0.068 Uiso 1 1 calc R U . . .
C78 C 0.6322(3) -0.0489(2) 0.96920(12) 0.0609(8) Uani 1 1 d . . . . .
H78 H 0.6638 -0.0883 0.9988 0.073 Uiso 1 1 calc R U . . .
C79 C 0.6915(3) 0.0337(2) 0.95466(12) 0.0562(7) Uani 1 1 d . . . . .
H79 H 0.7637 0.0517 0.9744 0.067 Uiso 1 1 calc R U . . .
C80 C 0.6458(2) 0.09063(19) 0.91109(11) 0.0440(6) Uani 1 1 d . . . . .
H80 H 0.6873 0.1474 0.9011 0.053 Uiso 1 1 calc R U . . .
C81 C 0.52733(19) 0.28192(16) 0.90046(10) 0.0342(5) Uani 1 1 d . . . . .
C82 C 0.4652(2) 0.26971(18) 0.94800(10) 0.0424(6) Uani 1 1 d . . . . .
H82 H 0.4040 0.2219 0.9443 0.051 Uiso 1 1 calc R U . . .
C83 C 0.4912(3) 0.3261(2) 1.00066(12) 0.0559(7) Uani 1 1 d . . . . .
H83 H 0.4474 0.3175 1.0326 0.067 Uiso 1 1 calc R U . . .
C84 C 0.5802(3) 0.3945(2) 1.00688(13) 0.0634(9) Uani 1 1 d . . . . .
H84 H 0.5986 0.4326 1.0432 0.076 Uiso 1 1 calc R U . . .
C85 C 0.6431(3) 0.4078(2) 0.96030(14) 0.0614(8) Uani 1 1 d . . . . .
H85 H 0.7048 0.4552 0.9647 0.074 Uiso 1 1 calc R U . . .
C86 C 0.6169(2) 0.35261(18) 0.90725(12) 0.0472(6) Uani 1 1 d . . . . .
H86 H 0.6600 0.3628 0.8752 0.057 Uiso 1 1 calc R U . . .
C87 C 0.2565(2) 0.56717(16) 0.73637(10) 0.0387(5) Uani 1 1 d . . . . .
H87A H 0.2024 0.5404 0.7030 0.046 Uiso 1 1 calc R U . . .
H87B H 0.3262 0.5903 0.7204 0.046 Uiso 1 1 calc R U . . .
C88 C 0.20827(19) 0.65156(17) 0.76946(11) 0.0400(6) Uani 1 1 d . . . . .
C89 C 0.2744(2) 0.69801(17) 0.82567(12) 0.0423(6) Uani 1 1 d . . . . .
C90 C 0.3948(2) 0.72998(17) 0.82158(14) 0.0497(7) Uani 1 1 d . . . . .
H90A H 0.4008 0.7730 0.7885 0.060 Uiso 1 1 calc R U . . .
H90B H 0.4269 0.7673 0.8586 0.060 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 1.362(3) . ?
F2 C28 1.360(3) . ?
F3 C29 1.364(3) . ?
F4 C29 1.357(3) . ?
F5 C58 1.365(3) . ?
F6 C58 1.353(3) . ?
F7 C59 1.355(3) . ?
F8 C59 1.358(3) . ?
F9 C88 1.367(3) . ?
F10 C88 1.355(3) . ?
F11 C89 1.347(3) . ?
F12 C89 1.364(3) . ?
O1 C5 1.376(2) . ?
O1 C27 1.405(3) . ?
O2 C31 1.389(3) . ?
O2 C30 1.419(3) . ?
O3 C35 1.383(3) . ?
O3 C57 1.408(3) . ?
O4 C61 1.377(3) . ?
O4 C60 1.414(3) . ?
O5 C65 1.371(3) . ?
O5 C87 1.407(2) . ?
O6 C1 1.374(3) . ?
O6 C90 1.410(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 C7 1.500(3) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.348(3) . ?
C7 C21 1.488(3) . ?
C8 C9 1.494(3) . ?
C8 C15 1.499(3) . ?
C9 C14 1.386(3) . ?
C9 C10 1.398(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 C20 1.379(3) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.366(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.388(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.508(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.524(3) . ?
C29 C30 1.528(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.373(3) . ?
C31 C32 1.383(3) . ?
C32 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.406(3) . ?
C33 C37 1.510(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.331(4) . ?
C37 C51 1.488(3) . ?
C38 C39 1.500(3) . ?
C38 C45 1.517(3) . ?
C39 C44 1.375(4) . ?
C39 C40 1.399(4) . ?
C40 C41 1.370(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.350(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.425(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.373(4) . ?
C45 C46 1.381(4) . ?
C46 C47 1.392(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.361(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.370(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.383(3) . ?
C51 C52 1.401(4) . ?
C52 C53 1.417(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.374(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.343(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.354(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.510(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.534(4) . ?
C59 C60 1.511(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.378(3) . ?
C61 C66 1.393(3) . ?
C62 C63 1.401(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(3) . ?
C63 C67 1.496(3) . ?
C64 C65 1.394(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.378(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.351(3) . ?
C67 C81 1.494(3) . ?
C68 C75 1.496(3) . ?
C68 C69 1.497(3) . ?
C69 C74 1.394(3) . ?
C69 C70 1.397(3) . ?
C70 C71 1.374(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.383(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(4) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.388(3) . ?
C75 C76 1.395(3) . ?
C76 C77 1.388(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.375(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.375(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.387(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.390(3) . ?
C81 C86 1.396(3) . ?
C82 C83 1.383(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.371(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.379(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.382(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.503(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.523(4) . ?
C89 C90 1.503(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?

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
C5 O1 C27 116.39(16) . . ?
C31 O2 C30 117.24(17) . . ?
C35 O3 C57 117.50(18) . . ?
C61 O4 C60 118.69(17) . . ?
C65 O5 C87 117.33(17) . . ?
C1 O6 C90 118.36(18) . . ?
O6 C1 C6 113.98(19) . . ?
O6 C1 C2 124.2(2) . . ?
C6 C1 C2 121.8(2) . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 120.40(19) . . ?
C2 C3 C7 120.66(19) . . ?
C4 C3 C7 118.93(19) . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 O1 114.79(18) . . ?
C6 C5 C4 121.2(2) . . ?
O1 C5 C4 124.1(2) . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C8 C7 C21 123.72(19) . . ?
C8 C7 C3 120.34(19) . . ?
C21 C7 C3 115.91(18) . . ?
C7 C8 C9 123.8(2) . . ?
C7 C8 C15 120.9(2) . . ?
C9 C8 C15 115.18(19) . . ?
C14 C9 C10 117.8(2) . . ?
C14 C9 C8 120.2(2) . . ?
C10 C9 C8 122.0(2) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 118.6(2) . . ?
C16 C15 C8 121.2(2) . . ?
C20 C15 C8 120.1(2) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C26 C21 C22 118.0(2) . . ?
C26 C21 C7 119.93(19) . . ?
C22 C21 C7 122.1(2) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
O1 C27 C28 106.87(18) . . ?
O1 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O1 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
F2 C28 F1 105.91(17) . . ?
F2 C28 C27 109.99(18) . . ?
F1 C28 C27 111.6(2) . . ?
F2 C28 C29 107.72(19) . . ?
F1 C28 C29 107.90(17) . . ?
C27 C28 C29 113.42(18) . . ?
F4 C29 F3 106.56(18) . . ?
F4 C29 C28 106.45(17) . . ?
F3 C29 C28 106.27(19) . . ?
F4 C29 C30 110.71(19) . . ?
F3 C29 C30 110.03(18) . . ?
C28 C29 C30 116.29(19) . . ?
O2 C30 C29 111.69(18) . . ?
O2 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
O2 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C36 C31 C32 121.3(2) . . ?
C36 C31 O2 123.1(2) . . ?
C32 C31 O2 115.6(2) . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 C37 118.7(2) . . ?
C34 C33 C37 121.5(2) . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 O3 125.4(2) . . ?
C34 C35 C36 121.1(2) . . ?
O3 C35 C36 113.51(19) . . ?
C31 C36 C35 119.0(2) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C38 C37 C51 120.3(2) . . ?
C38 C37 C33 122.5(2) . . ?
C51 C37 C33 117.2(2) . . ?
C37 C38 C39 121.9(2) . . ?
C37 C38 C45 122.7(2) . . ?
C39 C38 C45 115.4(2) . . ?
C44 C39 C40 118.2(2) . . ?
C44 C39 C38 120.9(2) . . ?
C40 C39 C38 120.8(2) . . ?
C41 C40 C39 121.7(3) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 118.6(3) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C43 C42 C41 122.7(3) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C42 C43 C44 118.4(3) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C39 C44 C43 120.4(3) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C50 C45 C46 118.8(2) . . ?
C50 C45 C38 122.5(2) . . ?
C46 C45 C38 118.6(2) . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.6(3) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C45 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
C56 C51 C52 117.3(2) . . ?
C56 C51 C37 121.9(2) . . ?
C52 C51 C37 120.7(2) . . ?
C51 C52 C53 119.3(3) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 119.1(3) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C55 C54 C53 121.4(3) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 119.7(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C51 123.0(3) . . ?
C55 C56 H56 118.5 . . ?
C51 C56 H56 118.5 . . ?
O3 C57 C58 107.4(2) . . ?
O3 C57 H57A 110.2 . . ?
C58 C57 H57A 110.2 . . ?
O3 C57 H57B 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
F6 C58 F5 107.2(2) . . ?
F6 C58 C57 111.2(2) . . ?
F5 C58 C57 105.8(2) . . ?
F6 C58 C59 107.9(2) . . ?
F5 C58 C59 107.0(2) . . ?
C57 C58 C59 117.3(2) . . ?
F7 C59 F8 105.76(19) . . ?
F7 C59 C60 108.7(2) . . ?
F8 C59 C60 110.1(2) . . ?
F7 C59 C58 108.3(2) . . ?
F8 C59 C58 106.7(2) . . ?
C60 C59 C58 116.8(2) . . ?
O4 C60 C59 105.41(18) . . ?
O4 C60 H60A 110.7 . . ?
C59 C60 H60A 110.7 . . ?
O4 C60 H60B 110.7 . . ?
C59 C60 H60B 110.7 . . ?
H60A C60 H60B 108.8 . . ?
O4 C61 C62 124.3(2) . . ?
O4 C61 C66 113.91(18) . . ?
C62 C61 C66 121.8(2) . . ?
C61 C62 C63 118.8(2) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
C64 C63 C62 120.08(19) . . ?
C64 C63 C67 118.8(2) . . ?
C62 C63 C67 121.14(19) . . ?
C63 C64 C65 119.9(2) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
O5 C65 C66 124.72(18) . . ?
O5 C65 C64 114.44(19) . . ?
C66 C65 C64 120.8(2) . . ?
C65 C66 C61 118.51(19) . . ?
C65 C66 H66 120.7 . . ?
C61 C66 H66 120.7 . . ?
C68 C67 C81 123.37(19) . . ?
C68 C67 C63 123.0(2) . . ?
C81 C67 C63 113.56(18) . . ?
C67 C68 C75 120.8(2) . . ?
C67 C68 C69 123.22(19) . . ?
C75 C68 C69 115.93(18) . . ?
C74 C69 C70 117.6(2) . . ?
C74 C69 C68 120.5(2) . . ?
C70 C69 C68 121.9(2) . . ?
C71 C70 C69 121.0(2) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 120.8(3) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 119.4(3) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C72 C73 C74 120.0(3) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 121.3(2) . . ?
C73 C74 H74 119.4 . . ?
C69 C74 H74 119.4 . . ?
C80 C75 C76 118.2(2) . . ?
C80 C75 C68 121.1(2) . . ?
C76 C75 C68 120.7(2) . . ?
C77 C76 C75 120.5(3) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C78 C77 C76 120.2(3) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C79 C78 C77 120.2(2) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C78 C79 C80 119.8(3) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C79 C80 C75 121.1(3) . . ?
C79 C80 H80 119.5 . . ?
C75 C80 H80 119.5 . . ?
C82 C81 C86 118.3(2) . . ?
C82 C81 C67 121.1(2) . . ?
C86 C81 C67 120.5(2) . . ?
C83 C82 C81 120.9(3) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C84 C83 C82 120.1(3) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 119.9(3) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C86 120.3(3) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C81 120.4(3) . . ?
C85 C86 H86 119.8 . . ?
C81 C86 H86 119.8 . . ?
O5 C87 C88 108.35(19) . . ?
O5 C87 H87A 110.0 . . ?
C88 C87 H87A 110.0 . . ?
O5 C87 H87B 110.0 . . ?
C88 C87 H87B 110.0 . . ?
H87A C87 H87B 108.4 . . ?
F10 C88 F9 105.87(18) . . ?
F10 C88 C87 110.9(2) . . ?
F9 C88 C87 106.6(2) . . ?
F10 C88 C89 107.5(2) . . ?
F9 C88 C89 106.68(19) . . ?
C87 C88 C89 118.46(19) . . ?
F11 C89 F12 106.7(2) . . ?
F11 C89 C90 111.1(2) . . ?
F12 C89 C90 105.93(19) . . ?
F11 C89 C88 108.48(19) . . ?
F12 C89 C88 107.28(19) . . ?
C90 C89 C88 116.9(2) . . ?
O6 C90 C89 106.93(19) . . ?
O6 C90 H90A 110.3 . . ?
C89 C90 H90A 110.3 . . ?
O6 C90 H90B 110.3 . . ?
C89 C90 H90B 110.3 . . ?
H90A C90 H90B 108.6 . . ?

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
C90 O6 C1 C6 171.5(2) . . . . ?
C90 O6 C1 C2 -8.9(4) . . . . ?
O6 C1 C2 C3 180.0(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C1 C2 C3 C7 -177.2(2) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C7 C3 C4 C5 177.1(2) . . . . ?
C27 O1 C5 C6 172.6(2) . . . . ?
C27 O1 C5 C4 -7.8(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 O1 -178.9(2) . . . . ?
O1 C5 C6 C1 -179.8(2) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
O6 C1 C6 C5 178.9(2) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C2 C3 C7 C8 124.9(2) . . . . ?
C4 C3 C7 C8 -54.1(3) . . . . ?
C2 C3 C7 C21 -57.3(3) . . . . ?
C4 C3 C7 C21 123.8(2) . . . . ?
C21 C7 C8 C9 173.2(2) . . . . ?
C3 C7 C8 C9 -9.1(3) . . . . ?
C21 C7 C8 C15 -10.6(3) . . . . ?
C3 C7 C8 C15 167.1(2) . . . . ?
C7 C8 C9 C14 138.2(3) . . . . ?
C15 C8 C9 C14 -38.2(3) . . . . ?
C7 C8 C9 C10 -42.4(3) . . . . ?
C15 C8 C9 C10 141.3(2) . . . . ?
C14 C9 C10 C11 -2.8(4) . . . . ?
C8 C9 C10 C11 177.7(2) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C13 C14 C9 -1.2(6) . . . . ?
C10 C9 C14 C13 2.8(4) . . . . ?
C8 C9 C14 C13 -177.7(3) . . . . ?
C7 C8 C15 C16 122.7(3) . . . . ?
C9 C8 C15 C16 -60.8(3) . . . . ?
C7 C8 C15 C20 -59.7(3) . . . . ?
C9 C8 C15 C20 116.8(2) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
C8 C15 C16 C17 177.7(2) . . . . ?
C15 C16 C17 C18 -1.5(4) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C15 -1.5(4) . . . . ?
C16 C15 C20 C19 1.5(4) . . . . ?
C8 C15 C20 C19 -176.2(2) . . . . ?
C8 C7 C21 C26 138.2(2) . . . . ?
C3 C7 C21 C26 -39.6(3) . . . . ?
C8 C7 C21 C22 -43.5(3) . . . . ?
C3 C7 C21 C22 138.7(2) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C7 C21 C22 C23 -178.2(2) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C21 -1.9(4) . . . . ?
C22 C21 C26 C25 1.3(4) . . . . ?
C7 C21 C26 C25 179.6(2) . . . . ?
C5 O1 C27 C28 -168.23(19) . . . . ?
O1 C27 C28 F2 52.9(2) . . . . ?
O1 C27 C28 F1 -64.3(2) . . . . ?
O1 C27 C28 C29 173.61(19) . . . . ?
F2 C28 C29 F4 69.4(2) . . . . ?
F1 C28 C29 F4 -176.63(17) . . . . ?
C27 C28 C29 F4 -52.5(2) . . . . ?
F2 C28 C29 F3 -177.24(16) . . . . ?
F1 C28 C29 F3 -63.3(2) . . . . ?
C27 C28 C29 F3 60.8(2) . . . . ?
F2 C28 C29 C30 -54.4(2) . . . . ?
F1 C28 C29 C30 59.5(2) . . . . ?
C27 C28 C29 C30 -176.4(2) . . . . ?
C31 O2 C30 C29 -75.2(2) . . . . ?
F4 C29 C30 O2 13.4(3) . . . . ?
F3 C29 C30 O2 -104.2(2) . . . . ?
C28 C29 C30 O2 135.0(2) . . . . ?
C30 O2 C31 C36 -30.7(3) . . . . ?
C30 O2 C31 C32 150.4(2) . . . . ?
C36 C31 C32 C33 0.8(4) . . . . ?
O2 C31 C32 C33 179.7(2) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C31 C32 C33 C37 176.1(2) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C37 C33 C34 C35 -176.2(2) . . . . ?
C33 C34 C35 O3 178.0(2) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C57 O3 C35 C34 12.1(3) . . . . ?
C57 O3 C35 C36 -169.5(2) . . . . ?
C32 C31 C36 C35 -1.0(3) . . . . ?
O2 C31 C36 C35 -179.8(2) . . . . ?
C34 C35 C36 C31 0.8(3) . . . . ?
O3 C35 C36 C31 -177.76(19) . . . . ?
C32 C33 C37 C38 132.2(3) . . . . ?
C34 C33 C37 C38 -51.4(4) . . . . ?
C32 C33 C37 C51 -46.0(3) . . . . ?
C34 C33 C37 C51 130.3(2) . . . . ?
C51 C37 C38 C39 -8.1(4) . . . . ?
C33 C37 C38 C39 173.6(2) . . . . ?
C51 C37 C38 C45 171.1(2) . . . . ?
C33 C37 C38 C45 -7.1(4) . . . . ?
C37 C38 C39 C44 127.0(3) . . . . ?
C45 C38 C39 C44 -52.3(3) . . . . ?
C37 C38 C39 C40 -56.3(4) . . . . ?
C45 C38 C39 C40 124.4(3) . . . . ?
C44 C39 C40 C41 -0.5(4) . . . . ?
C38 C39 C40 C41 -177.2(3) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C40 C41 C42 C43 1.1(5) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C40 C39 C44 C43 1.3(4) . . . . ?
C38 C39 C44 C43 178.0(2) . . . . ?
C42 C43 C44 C39 -0.9(4) . . . . ?
C37 C38 C45 C50 -51.9(4) . . . . ?
C39 C38 C45 C50 127.4(3) . . . . ?
C37 C38 C45 C46 131.3(3) . . . . ?
C39 C38 C45 C46 -49.4(3) . . . . ?
C50 C45 C46 C47 3.8(4) . . . . ?
C38 C45 C46 C47 -179.3(3) . . . . ?
C45 C46 C47 C48 -2.7(5) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C47 C48 C49 C50 1.5(5) . . . . ?
C48 C49 C50 C45 -0.3(5) . . . . ?
C46 C45 C50 C49 -2.3(4) . . . . ?
C38 C45 C50 C49 -179.1(3) . . . . ?
C38 C37 C51 C56 -57.9(3) . . . . ?
C33 C37 C51 C56 120.4(2) . . . . ?
C38 C37 C51 C52 125.3(3) . . . . ?
C33 C37 C51 C52 -56.4(3) . . . . ?
C56 C51 C52 C53 1.7(3) . . . . ?
C37 C51 C52 C53 178.6(2) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C53 C54 C55 C56 1.7(4) . . . . ?
C54 C55 C56 C51 -1.0(4) . . . . ?
C52 C51 C56 C55 -0.7(4) . . . . ?
C37 C51 C56 C55 -177.6(2) . . . . ?
C35 O3 C57 C58 178.49(19) . . . . ?
O3 C57 C58 F6 -54.7(3) . . . . ?
O3 C57 C58 F5 -170.7(2) . . . . ?
O3 C57 C58 C59 70.1(3) . . . . ?
F6 C58 C59 F7 -72.8(2) . . . . ?
F5 C58 C59 F7 42.2(3) . . . . ?
C57 C58 C59 F7 160.7(2) . . . . ?
F6 C58 C59 F8 173.76(18) . . . . ?
F5 C58 C59 F8 -71.2(2) . . . . ?
C57 C58 C59 F8 47.3(3) . . . . ?
F6 C58 C59 C60 50.2(3) . . . . ?
F5 C58 C59 C60 165.2(2) . . . . ?
C57 C58 C59 C60 -76.3(3) . . . . ?
C61 O4 C60 C59 163.50(19) . . . . ?
F7 C59 C60 O4 -65.9(2) . . . . ?
F8 C59 C60 O4 49.6(2) . . . . ?
C58 C59 C60 O4 171.4(2) . . . . ?
C60 O4 C61 C62 4.8(3) . . . . ?
C60 O4 C61 C66 -174.2(2) . . . . ?
O4 C61 C62 C63 -175.3(2) . . . . ?
C66 C61 C62 C63 3.6(3) . . . . ?
C61 C62 C63 C64 -3.6(3) . . . . ?
C61 C62 C63 C67 175.7(2) . . . . ?
C62 C63 C64 C65 1.4(3) . . . . ?
C67 C63 C64 C65 -177.98(19) . . . . ?
C87 O5 C65 C66 -12.2(3) . . . . ?
C87 O5 C65 C64 168.45(18) . . . . ?
C63 C64 C65 O5 -179.66(18) . . . . ?
C63 C64 C65 C66 1.0(3) . . . . ?
O5 C65 C66 C61 179.68(19) . . . . ?
C64 C65 C66 C61 -1.0(3) . . . . ?
O4 C61 C66 C65 177.75(19) . . . . ?
C62 C61 C66 C65 -1.3(3) . . . . ?
C64 C63 C67 C68 131.1(2) . . . . ?
C62 C63 C67 C68 -48.3(3) . . . . ?
C64 C63 C67 C81 -46.2(3) . . . . ?
C62 C63 C67 C81 134.4(2) . . . . ?
C81 C67 C68 C75 -10.8(3) . . . . ?
C63 C67 C68 C75 172.2(2) . . . . ?
C81 C67 C68 C69 170.1(2) . . . . ?
C63 C67 C68 C69 -6.9(3) . . . . ?
C67 C68 C69 C74 140.3(2) . . . . ?
C75 C68 C69 C74 -38.8(3) . . . . ?
C67 C68 C69 C70 -39.7(3) . . . . ?
C75 C68 C69 C70 141.2(2) . . . . ?
C74 C69 C70 C71 -1.2(3) . . . . ?
C68 C69 C70 C71 178.8(2) . . . . ?
C69 C70 C71 C72 0.6(4) . . . . ?
C70 C71 C72 C73 0.3(5) . . . . ?
C71 C72 C73 C74 -0.5(5) . . . . ?
C72 C73 C74 C69 -0.2(4) . . . . ?
C70 C69 C74 C73 1.1(4) . . . . ?
C68 C69 C74 C73 -178.9(2) . . . . ?
C67 C68 C75 C80 -46.9(3) . . . . ?
C69 C68 C75 C80 132.3(2) . . . . ?
C67 C68 C75 C76 134.1(2) . . . . ?
C69 C68 C75 C76 -46.8(3) . . . . ?
C80 C75 C76 C77 0.4(4) . . . . ?
C68 C75 C76 C77 179.5(2) . . . . ?
C75 C76 C77 C78 -0.8(4) . . . . ?
C76 C77 C78 C79 0.9(4) . . . . ?
C77 C78 C79 C80 -0.7(4) . . . . ?
C78 C79 C80 C75 0.3(4) . . . . ?
C76 C75 C80 C79 -0.2(4) . . . . ?
C68 C75 C80 C79 -179.2(2) . . . . ?
C68 C67 C81 C82 -62.3(3) . . . . ?
C63 C67 C81 C82 114.9(2) . . . . ?
C68 C67 C81 C86 122.1(2) . . . . ?
C63 C67 C81 C86 -60.6(3) . . . . ?
C86 C81 C82 C83 0.1(3) . . . . ?
C67 C81 C82 C83 -175.6(2) . . . . ?
C81 C82 C83 C84 -0.8(4) . . . . ?
C82 C83 C84 C85 0.7(4) . . . . ?
C83 C84 C85 C86 0.0(4) . . . . ?
C84 C85 C86 C81 -0.8(4) . . . . ?
C82 C81 C86 C85 0.7(4) . . . . ?
C67 C81 C86 C85 176.4(2) . . . . ?
C65 O5 C87 C88 -162.34(18) . . . . ?
O5 C87 C88 F10 -70.2(2) . . . . ?
O5 C87 C88 F9 174.94(18) . . . . ?
O5 C87 C88 C89 54.8(3) . . . . ?
F10 C88 C89 F11 52.0(2) . . . . ?
F9 C88 C89 F11 165.24(18) . . . . ?
C87 C88 C89 F11 -74.6(3) . . . . ?
F10 C88 C89 F12 -62.8(2) . . . . ?
F9 C88 C89 F12 50.4(3) . . . . ?
C87 C88 C89 F12 170.5(2) . . . . ?
F10 C88 C89 C90 178.49(19) . . . . ?
F9 C88 C89 C90 -68.3(2) . . . . ?
C87 C88 C89 C90 51.8(3) . . . . ?
C1 O6 C90 C89 -170.9(2) . . . . ?
F11 C89 C90 O6 57.3(3) . . . . ?
F12 C89 C90 O6 172.8(2) . . . . ?
C88 C89 C90 O6 -67.8(3) . . . . ?

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
C60 H60B O3 0.99 2.50 3.135(3) 122.0 .
C36 H36 F2 0.95 2.63 3.108(3) 111.4 .
C60 H60B O3 0.99 2.50 3.135(3) 122.0 .
C36 H36 F2 0.95 2.63 3.108(3) 111.4 .
C36 H36 F2 0.95 2.63 3.108(3) 111.4 .
C60 H60B O3 0.99 2.50 3.135(3) 122.0 .

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.043

_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_d8v20003_0m
_database_code_depnum_ccdc_archive 'CCDC 2017305'
loop_
_audit_author_name
_audit_author_address
'Zhuo Zeng'
;South China Normal University
China
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-10-14 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 Cl6 F12 O4'
_chemical_formula_weight         1319.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.0822(5)
_cell_length_b                   12.8517(8)
_cell_length_c                   13.3856(7)
_cell_angle_alpha                100.129(2)
_cell_angle_beta                 95.982(2)
_cell_angle_gamma                93.379(2)
_cell_volume                     1524.89(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      4.524
_cell_measurement_theta_max      54.685

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.366
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6622
_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            36858
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5635
_reflns_number_gt                4549
_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)+(0.0792P)²+0.6338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.058(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5635
_refine_ls_number_parameters     433
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.060
_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
Cl1 Cl 0.4599(7) 0.9726(5) 0.3485(5) 0.167(3) Uani 0.5 1 d . U P A 1
Cl2 Cl 0.2689(6) 0.7884(5) 0.2662(5) 0.160(2) Uani 0.5 1 d . U P A 1
Cl3 Cl 0.2583(6) 0.9757(6) 0.1815(5) 0.185(3) Uani 0.5 1 d . U P A 1
C32 C 0.297(2) 0.9290(19) 0.2754(17) 0.198(9) Uani 0.5 1 d . U P A 1
H32 H 0.2235 0.9558 0.3198 0.237 Uiso 0.5 1 calc R U P A 1
Cl1' Cl 0.4455(6) 0.9468(4) 0.3837(4) 0.1108(11) Uani 0.5 1 d . U P B 2
Cl2' Cl 0.2462(4) 0.7973(3) 0.2448(4) 0.1127(15) Uani 0.5 1 d . U P B 2
Cl3' Cl 0.3133(8) 1.0027(5) 0.1981(4) 0.201(3) Uani 0.5 1 d . U P B 2
C32' C 0.2870(7) 0.9279(6) 0.2947(5) 0.0583(16) Uani 0.5 1 d . U P B 2
H32' H 0.2033 0.9541 0.3298 0.070 Uiso 0.5 1 calc R U P B 2
F1 F 0.01008(16) 0.92984(10) 0.62318(12) 0.0669(4) Uani 1 1 d . . . . .
F2 F 0.08076(17) 0.90054(12) 0.47027(13) 0.0740(4) Uani 1 1 d . . . . .
F3 F -0.02242(16) 0.69916(11) 0.59573(12) 0.0717(4) Uani 1 1 d . . . . .
F4 F -0.01009(16) 0.70222(12) 0.43604(12) 0.0731(4) Uani 1 1 d . . . . .
F5 F 0.22040(16) 0.13259(11) 0.53715(13) 0.0757(5) Uani 1 1 d . . . . .
F6 F 0.25381(17) 0.19253(13) 0.39766(12) 0.0779(5) Uani 1 1 d . . . . .
O1 O 0.28728(17) 0.76333(12) 0.53619(12) 0.0560(4) Uani 1 1 d . . . . .
O2 O 0.29852(18) 0.39647(12) 0.50986(11) 0.0570(4) Uani 1 1 d . . . . .
C1 C 0.3384(2) 0.67959(16) 0.57956(15) 0.0441(5) Uani 1 1 d . . . . .
C2 C 0.2975(2) 0.57901(17) 0.52659(16) 0.0466(5) Uani 1 1 d . . . . .
H2 H 0.2387 0.5681 0.4639 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3454(2) 0.49426(16) 0.56828(15) 0.0448(5) Uani 1 1 d . . . . .
C4 C 0.4321(2) 0.50946(16) 0.66200(15) 0.0453(5) Uani 1 1 d . . . . .
H4 H 0.4633 0.4516 0.6892 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4723(2) 0.61237(16) 0.71517(15) 0.0420(4) Uani 1 1 d . . . . .
C6 C 0.4280(2) 0.69760(16) 0.67183(15) 0.0436(5) Uani 1 1 d . . . . .
H6 H 0.4586 0.7666 0.7047 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5648(2) 0.63077(16) 0.81720(15) 0.0431(5) Uani 1 1 d . . . . .
C8 C 0.5328(2) 0.70281(16) 0.89678(15) 0.0443(5) Uani 1 1 d . . . . .
C9 C 0.3937(2) 0.75913(17) 0.89413(15) 0.0473(5) Uani 1 1 d . . . . .
C10 C 0.4010(3) 0.86905(19) 0.91563(19) 0.0594(6) Uani 1 1 d . . . . .
H10 H 0.4929 0.9072 0.9340 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2741(3) 0.9227(2) 0.9102(2) 0.0730(7) Uani 1 1 d . . . . .
H11 H 0.2811 0.9964 0.9234 0.088 Uiso 1 1 calc R U . . .
C12 C 0.1372(3) 0.8671(3) 0.8852(2) 0.0806(9) Uani 1 1 d . . . . .
H12 H 0.0515 0.9031 0.8811 0.097 Uiso 1 1 calc R U . . .
C13 C 0.1277(3) 0.7579(3) 0.8662(2) 0.0781(8) Uani 1 1 d . . . . .
H13 H 0.0351 0.7202 0.8505 0.094 Uiso 1 1 calc R U . . .
C14 C 0.2542(2) 0.7042(2) 0.87032(19) 0.0611(6) Uani 1 1 d . . . . .
H14 H 0.2464 0.6305 0.8571 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6348(2) 0.73583(17) 0.99363(15) 0.0476(5) Uani 1 1 d . . . . .
C16 C 0.7830(2) 0.76704(19) 0.99274(18) 0.0560(6) Uani 1 1 d . . . . .
H16 H 0.8207 0.7651 0.9305 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8758(3) 0.8009(2) 1.0821(2) 0.0704(7) Uani 1 1 d . . . . .
H17 H 0.9754 0.8207 1.0798 0.085 Uiso 1 1 calc R U . . .
C18 C 0.8215(4) 0.8057(3) 1.1746(2) 0.0804(9) Uani 1 1 d . . . . .
H18 H 0.8842 0.8277 1.2351 0.096 Uiso 1 1 calc R U . . .
C19 C 0.6750(4) 0.7778(3) 1.1771(2) 0.0829(9) Uani 1 1 d . . . . .
H19 H 0.6375 0.7823 1.2396 0.099 Uiso 1 1 calc R U . . .
C20 C 0.5811(3) 0.7429(2) 1.08748(18) 0.0667(7) Uani 1 1 d . . . . .
H20 H 0.4814 0.7240 1.0904 0.080 Uiso 1 1 calc R U . . .
C21 C 0.6952(2) 0.56601(16) 0.82309(15) 0.0451(5) Uani 1 1 d . . . . .
C22 C 0.7917(2) 0.56154(18) 0.74853(17) 0.0531(5) Uani 1 1 d . . . . .
H22 H 0.7731 0.5980 0.6950 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9152(3) 0.5035(2) 0.7531(2) 0.0680(7) Uani 1 1 d . . . . .
H23 H 0.9798 0.5020 0.7034 0.082 Uiso 1 1 calc R U . . .
C24 C 0.9421(3) 0.4479(2) 0.8312(3) 0.0780(9) Uani 1 1 d . . . . .
H24 H 1.0252 0.4091 0.8345 0.094 Uiso 1 1 calc R U . . .
C25 C 0.8468(4) 0.4497(2) 0.9039(2) 0.0767(8) Uani 1 1 d . . . . .
H25 H 0.8649 0.4115 0.9562 0.092 Uiso 1 1 calc R U . . .
C26 C 0.7231(3) 0.50820(19) 0.90056(19) 0.0614(6) Uani 1 1 d . . . . .
H26 H 0.6587 0.5086 0.9503 0.074 Uiso 1 1 calc R U . . .
C27 C 0.2207(3) 0.84002(18) 0.6027(2) 0.0573(6) Uani 1 1 d . . . . .
H27A H 0.2825 0.9063 0.6170 0.069 Uiso 1 1 calc R U . . .
H27B H 0.2122 0.8161 0.6668 0.069 Uiso 1 1 calc R U . . .
C28 C 0.0692(3) 0.85747(17) 0.55450(18) 0.0534(5) Uani 1 1 d . . . . .
C29 C -0.0427(2) 0.75985(16) 0.52337(17) 0.0501(5) Uani 1 1 d . . . . .
C30 C 0.3113(3) 0.30746(19) 0.5562(2) 0.0566(6) Uani 1 1 d . . . . .
C31 C 0.2089(3) 0.21831(17) 0.49091(18) 0.0545(5) Uani 1 1 d . . . . .
H30A H 0.276(3) 0.3194(19) 0.622(2) 0.056(7) Uiso 1 1 d . . . . .
H30B H 0.416(3) 0.284(2) 0.561(2) 0.068(7) Uiso 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
Cl1 C32 1.69(2) . ?
Cl2 C32 1.79(2) . ?
Cl3 C32 1.50(2) . ?
C32 H32 0.9800 . ?
Cl1' C32' 1.746(9) . ?
Cl2' C32' 1.698(8) . ?
Cl3' C32' 1.768(10) . ?
C32' H32' 0.9800 . ?
F1 C28 1.364(3) . ?
F2 C28 1.351(3) . ?
F3 C29 1.351(3) . ?
F4 C29 1.340(3) . ?
F5 C31 1.359(3) . ?
F6 C31 1.346(3) . ?
O1 C1 1.391(2) . ?
O1 C27 1.415(3) . ?
O2 C3 1.376(2) . ?
O2 C30 1.399(3) . ?
C1 C2 1.370(3) . ?
C1 C6 1.382(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(3) . ?
C4 C5 1.395(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 C7 1.501(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.351(3) . ?
C7 C21 1.490(3) . ?
C8 C9 1.493(3) . ?
C8 C15 1.493(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.391(3) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 C20 1.385(3) . ?
C16 C17 1.376(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.389(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.504(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.535(3) . ?
C29 C31 1.550(3) 2_566 ?
C30 C31 1.515(3) . ?
C30 H30A 0.95(3) . ?
C30 H30B 1.02(3) . ?
C31 C29 1.550(3) 2_566 ?

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
Cl3 C32 Cl1 118.3(14) . . ?
Cl3 C32 Cl2 118.6(14) . . ?
Cl1 C32 Cl2 108.9(13) . . ?
Cl3 C32 H32 102.7 . . ?
Cl1 C32 H32 102.7 . . ?
Cl2 C32 H32 102.7 . . ?
Cl2' C32' Cl1' 111.0(5) . . ?
Cl2' C32' Cl3' 111.4(4) . . ?
Cl1' C32' Cl3' 109.4(5) . . ?
Cl2' C32' H32' 108.3 . . ?
Cl1' C32' H32' 108.3 . . ?
Cl3' C32' H32' 108.3 . . ?
C1 O1 C27 114.93(17) . . ?
C3 O2 C30 117.85(17) . . ?
C2 C1 C6 121.64(19) . . ?
C2 C1 O1 117.26(18) . . ?
C6 C1 O1 121.10(18) . . ?
C1 C2 C3 118.55(18) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
O2 C3 C2 114.44(17) . . ?
O2 C3 C4 124.27(19) . . ?
C2 C3 C4 121.29(19) . . ?
C3 C4 C5 119.42(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.28(18) . . ?
C6 C5 C7 120.32(17) . . ?
C4 C5 C7 120.39(18) . . ?
C1 C6 C5 119.73(18) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C21 122.98(17) . . ?
C8 C7 C5 121.81(18) . . ?
C21 C7 C5 115.20(16) . . ?
C7 C8 C9 122.74(18) . . ?
C7 C8 C15 123.27(18) . . ?
C9 C8 C15 113.97(17) . . ?
C10 C9 C14 118.1(2) . . ?
C10 C9 C8 120.21(19) . . ?
C14 C9 C8 121.7(2) . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 117.9(2) . . ?
C16 C15 C8 121.37(19) . . ?
C20 C15 C8 120.6(2) . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 120.4(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C21 C22 118.4(2) . . ?
C26 C21 C7 122.0(2) . . ?
C22 C21 C7 119.63(19) . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.2(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O1 C27 C28 110.10(19) . . ?
O1 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
O1 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
F2 C28 F1 107.19(17) . . ?
F2 C28 C27 110.2(2) . . ?
F1 C28 C27 107.07(19) . . ?
F2 C28 C29 107.20(18) . . ?
F1 C28 C29 107.91(19) . . ?
C27 C28 C29 116.86(18) . . ?
F4 C29 F3 106.69(17) . . ?
F4 C29 C28 109.01(19) . . ?
F3 C29 C28 107.44(17) . . ?
F4 C29 C31 108.15(18) . 2_566 ?
F3 C29 C31 108.72(19) . 2_566 ?
C28 C29 C31 116.42(18) . 2_566 ?
O2 C30 C31 107.15(18) . . ?
O2 C30 H30A 111.0(15) . . ?
C31 C30 H30A 106.2(15) . . ?
O2 C30 H30B 112.7(15) . . ?
C31 C30 H30B 108.3(15) . . ?
H30A C30 H30B 111(2) . . ?
F6 C31 F5 107.67(18) . . ?
F6 C31 C30 110.6(2) . . ?
F5 C31 C30 106.81(18) . . ?
F6 C31 C29 107.98(18) . 2_566 ?
F5 C31 C29 108.04(19) . 2_566 ?
C30 C31 C29 115.50(19) . 2_566 ?

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
C27 O1 C1 C2 130.5(2) . . . . ?
C27 O1 C1 C6 -50.1(3) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
O1 C1 C2 C3 -179.36(18) . . . . ?
C30 O2 C3 C2 -165.1(2) . . . . ?
C30 O2 C3 C4 14.3(3) . . . . ?
C1 C2 C3 O2 179.86(18) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
O2 C3 C4 C5 -179.50(19) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C3 C4 C5 C7 179.39(18) . . . . ?
C2 C1 C6 C5 -3.3(3) . . . . ?
O1 C1 C6 C5 177.36(18) . . . . ?
C4 C5 C6 C1 3.5(3) . . . . ?
C7 C5 C6 C1 -177.70(18) . . . . ?
C6 C5 C7 C8 45.2(3) . . . . ?
C4 C5 C7 C8 -136.0(2) . . . . ?
C6 C5 C7 C21 -133.4(2) . . . . ?
C4 C5 C7 C21 45.4(3) . . . . ?
C21 C7 C8 C9 -173.34(19) . . . . ?
C5 C7 C8 C9 8.1(3) . . . . ?
C21 C7 C8 C15 8.7(3) . . . . ?
C5 C7 C8 C15 -169.84(19) . . . . ?
C7 C8 C9 C10 -125.7(2) . . . . ?
C15 C8 C9 C10 52.4(3) . . . . ?
C7 C8 C9 C14 54.2(3) . . . . ?
C15 C8 C9 C14 -127.6(2) . . . . ?
C14 C9 C10 C11 -2.2(4) . . . . ?
C8 C9 C10 C11 177.7(2) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C9 0.3(4) . . . . ?
C10 C9 C14 C13 1.4(4) . . . . ?
C8 C9 C14 C13 -178.6(2) . . . . ?
C7 C8 C15 C16 50.1(3) . . . . ?
C9 C8 C15 C16 -128.0(2) . . . . ?
C7 C8 C15 C20 -134.3(2) . . . . ?
C9 C8 C15 C20 47.6(3) . . . . ?
C20 C15 C16 C17 2.0(4) . . . . ?
C8 C15 C16 C17 177.7(2) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C16 C15 C20 C19 -1.5(4) . . . . ?
C8 C15 C20 C19 -177.3(3) . . . . ?
C18 C19 C20 C15 -0.1(5) . . . . ?
C8 C7 C21 C26 51.5(3) . . . . ?
C5 C7 C21 C26 -129.9(2) . . . . ?
C8 C7 C21 C22 -129.3(2) . . . . ?
C5 C7 C21 C22 49.3(3) . . . . ?
C26 C21 C22 C23 -1.9(3) . . . . ?
C7 C21 C22 C23 178.9(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C22 C21 C26 C25 1.5(3) . . . . ?
C7 C21 C26 C25 -179.3(2) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C1 O1 C27 C28 -127.2(2) . . . . ?
O1 C27 C28 F2 -65.2(2) . . . . ?
O1 C27 C28 F1 178.52(17) . . . . ?
O1 C27 C28 C29 57.4(3) . . . . ?
F2 C28 C29 F4 46.6(2) . . . . ?
F1 C28 C29 F4 161.80(17) . . . . ?
C27 C28 C29 F4 -77.6(2) . . . . ?
F2 C28 C29 F3 161.90(17) . . . . ?
F1 C28 C29 F3 -82.9(2) . . . . ?
C27 C28 C29 F3 37.7(3) . . . . ?
F2 C28 C29 C31 -76.0(2) . . . 2_566 ?
F1 C28 C29 C31 39.2(2) . . . 2_566 ?
C27 C28 C29 C31 159.8(2) . . . 2_566 ?
C3 O2 C30 C31 161.41(19) . . . . ?
O2 C30 C31 F6 63.9(3) . . . . ?
O2 C30 C31 F5 -179.21(19) . . . . ?
O2 C30 C31 C29 -59.0(3) . . . 2_566 ?

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 Cl1 0.97 2.68 3.587(6) 155.2 2_676
C32' H32' F2 0.98 2.46 3.207(6) 132.8 .

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4

