# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_200630b
_database_code_depnum_ccdc_archive 'CCDC 2052660'
loop_
_audit_author_name
_audit_author_address
'Bo Jiang'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 F2 O4'
_chemical_formula_weight         646.74

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3691(9)
_cell_length_b                   17.4116(16)
_cell_length_c                   21.6342(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.004(3)
_cell_angle_gamma                90.00
_cell_volume                     3464.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2096
_cell_measurement_theta_min      2.247
_cell_measurement_theta_max      27.656

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16765
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_sigmaI/netI    0.1735
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6053
_reflns_number_gt                2163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1142P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.120(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6053
_refine_ls_number_parameters     461
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.2151
_refine_ls_R_factor_gt           0.1135
_refine_ls_wR_factor_ref         0.2891
_refine_ls_wR_factor_gt          0.2603
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.113
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.2307(6) 0.2294(2) 0.0446(2) 0.1036(15) Uani 1 1 d . A .
F2 F 0.0538(6) 0.2245(2) -0.0378(2) 0.128(2) Uani 1 1 d . A .
O1 O -0.1074(9) 0.1514(3) 0.0420(3) 0.128(3) Uani 1 1 d D . .
O2 O 0.1112(9) 0.0958(4) 0.0549(3) 0.154(3) Uani 1 1 d . . .
O3 O -0.1832(7) 0.1722(4) 0.2153(4) 0.177(4) Uani 1 1 d . . .
O4 O 0.4307(5) 0.4799(3) 0.26978(19) 0.0745(14) Uani 1 1 d . A .
C1 C 0.0300(15) 0.1502(5) 0.0444(4) 0.109(3) Uani 1 1 d . A .
C2 C 0.0841(10) 0.2270(4) 0.0277(4) 0.084(2) Uani 1 1 d . . .
C3 C 0.0206(7) 0.2979(3) 0.0465(3) 0.0564(16) Uani 1 1 d . A .
H3 H -0.0844 0.2951 0.0303 0.068 Uiso 1 1 calc R . .
C4 C 0.0423(6) 0.3157(3) 0.1201(2) 0.0470(14) Uani 1 1 d . . .
C5 C 0.1087(6) 0.2523(3) 0.1604(3) 0.0555(16) Uani 1 1 d . A .
H5 H 0.2072 0.2437 0.1617 0.067 Uiso 1 1 calc R . .
C6 C 0.0448(6) 0.2067(3) 0.1944(3) 0.0573(17) Uani 1 1 d . . .
C7 C -0.1144(7) 0.2186(4) 0.1912(4) 0.083(2) Uani 1 1 d . A .
C8 C -0.1835(6) 0.2898(4) 0.1624(3) 0.0622(18) Uani 1 1 d . . .
C9 C -0.1074(6) 0.3327(3) 0.1315(3) 0.0511(15) Uani 1 1 d . A .
H9 H -0.1502 0.3783 0.1149 0.061 Uiso 1 1 calc R . .
C10 C 0.0736(6) 0.3671(3) 0.0196(3) 0.0455(14) Uani 1 1 d . . .
C11 C 0.0670(6) 0.3892(3) -0.0420(3) 0.0544(16) Uani 1 1 d . A .
H11 H 0.0217 0.3581 -0.0749 0.065 Uiso 1 1 calc R . .
C12 C 0.1274(7) 0.4567(4) -0.0538(3) 0.0581(17) Uani 1 1 d . . .
H12 H 0.1150 0.4732 -0.0954 0.070 Uiso 1 1 calc R A .
C13 C 0.2063(6) 0.5025(3) -0.0076(3) 0.0543(16) Uani 1 1 d . A .
H13 H 0.2515 0.5468 -0.0182 0.065 Uiso 1 1 calc R . .
C14 C 0.2175(6) 0.4811(3) 0.0562(2) 0.0448(14) Uani 1 1 d . . .
C15 C 0.1482(6) 0.4140(3) 0.0675(2) 0.0424(14) Uani 1 1 d . A .
C16 C 0.1352(6) 0.3880(3) 0.1271(2) 0.0445(14) Uani 1 1 d . A .
C17 C 0.2056(6) 0.4303(3) 0.1793(3) 0.0472(15) Uani 1 1 d . . .
C18 C 0.2047(7) 0.4155(3) 0.2457(3) 0.0534(16) Uani 1 1 d . A .
C19 C 0.0945(8) 0.3791(3) 0.2686(3) 0.0629(18) Uani 1 1 d . . .
H19 H 0.0119 0.3630 0.2407 0.075 Uiso 1 1 calc R A .
C20 C 0.1055(10) 0.3664(4) 0.3323(4) 0.088(2) Uani 1 1 d . A .
H20 H 0.0293 0.3428 0.3468 0.106 Uiso 1 1 calc R . .
C21 C 0.2251(11) 0.3878(5) 0.3735(4) 0.090(3) Uani 1 1 d . . .
H21 H 0.2337 0.3768 0.4161 0.109 Uiso 1 1 calc R A .
C22 C 0.3355(10) 0.4263(5) 0.3520(3) 0.088(2) Uani 1 1 d . A .
H22 H 0.4172 0.4433 0.3800 0.105 Uiso 1 1 calc R . .
C23 C 0.3219(9) 0.4389(4) 0.2884(3) 0.0685(19) Uani 1 1 d . . .
C24 C 0.3709(7) 0.5350(3) 0.2231(3) 0.0636(18) Uani 1 1 d . . .
H24A H 0.4488 0.5645 0.2108 0.076 Uiso 1 1 calc R A .
H24B H 0.3085 0.5702 0.2404 0.076 Uiso 1 1 calc R . .
C25 C 0.2857(6) 0.4959(3) 0.1669(2) 0.0440(14) Uani 1 1 d . A .
C26 C 0.2916(6) 0.5218(3) 0.1082(3) 0.0461(14) Uani 1 1 d . A .
C27 C 0.3703(6) 0.5935(3) 0.0979(2) 0.0475(14) Uani 1 1 d . . .
C28 C 0.3261(7) 0.6627(3) 0.1167(3) 0.0676(19) Uani 1 1 d . A .
H28 H 0.2472 0.6649 0.1371 0.081 Uiso 1 1 calc R . .
C29 C 0.3956(9) 0.7288(4) 0.1063(4) 0.093(3) Uani 1 1 d . . .
H29 H 0.3688 0.7756 0.1212 0.111 Uiso 1 1 calc R A .
C30 C 0.5086(9) 0.7243(5) 0.0723(4) 0.096(3) Uani 1 1 d . A .
H30 H 0.5545 0.7691 0.0632 0.116 Uiso 1 1 calc R . .
C31 C 0.5525(7) 0.6556(4) 0.0524(3) 0.076(2) Uani 1 1 d . . .
H31 H 0.6280 0.6535 0.0302 0.091 Uiso 1 1 calc R A .
C32 C 0.4857(7) 0.5908(4) 0.0653(3) 0.0619(17) Uani 1 1 d . A .
H32 H 0.5164 0.5437 0.0523 0.074 Uiso 1 1 calc R . .
C33' C -0.160(2) 0.0732(8) 0.0418(16) 0.143(5) Uani 0.53(3) 1 d PD A 2
H33A H -0.1380 0.0515 0.0839 0.172 Uiso 0.53(3) 1 calc PR A 2
H33B H -0.1158 0.0414 0.0139 0.172 Uiso 0.53(3) 1 calc PR A 2
C34' C -0.326(3) 0.0785(16) 0.0185(18) 0.168(7) Uani 0.53(3) 1 d PD A 2
H34A H -0.3453 0.1021 -0.0224 0.252 Uiso 0.53(3) 1 calc PR A 2
H34B H -0.3677 0.1090 0.0473 0.252 Uiso 0.53(3) 1 calc PR A 2
H34C H -0.3669 0.0279 0.0159 0.252 Uiso 0.53(3) 1 calc PR A 2
C35 C 0.1214(7) 0.1435(3) 0.2370(3) 0.079(2) Uani 1 1 d D A .
C36 C 0.2849(9) 0.1516(9) 0.2454(8) 0.087(4) Uani 0.650(18) 1 d PD A 1
H36A H 0.3137 0.1452 0.2055 0.131 Uiso 0.650(18) 1 calc PR A 1
H36B H 0.3311 0.1131 0.2742 0.131 Uiso 0.650(18) 1 calc PR A 1
H36C H 0.3135 0.2016 0.2620 0.131 Uiso 0.650(18) 1 calc PR A 1
C37 C 0.0814(19) 0.1514(9) 0.3025(5) 0.092(4) Uani 0.650(18) 1 d PD A 1
H37A H 0.0658 0.2046 0.3109 0.138 Uiso 0.650(18) 1 calc PR A 1
H37B H 0.1593 0.1317 0.3339 0.138 Uiso 0.650(18) 1 calc PR A 1
H37C H -0.0057 0.1229 0.3036 0.138 Uiso 0.650(18) 1 calc PR A 1
C38 C 0.0730(19) 0.0649(6) 0.2083(7) 0.094(4) Uani 0.650(18) 1 d PD A 1
H38A H -0.0302 0.0596 0.2047 0.140 Uiso 0.650(18) 1 calc PR A 1
H38B H 0.1216 0.0250 0.2350 0.140 Uiso 0.650(18) 1 calc PR A 1
H38C H 0.0976 0.0609 0.1673 0.140 Uiso 0.650(18) 1 calc PR A 1
C39 C -0.3358(7) 0.3091(4) 0.1708(4) 0.086(2) Uani 1 1 d D A .
C40' C -0.400(3) 0.3713(13) 0.1240(11) 0.082(4) Uani 0.37(2) 1 d PD A 2
H40A H -0.4979 0.3820 0.1284 0.122 Uiso 0.37(2) 1 calc PR A 2
H40B H -0.3994 0.3540 0.0819 0.122 Uiso 0.37(2) 1 calc PR A 2
H40C H -0.3424 0.4172 0.1322 0.122 Uiso 0.37(2) 1 calc PR A 2
C41' C -0.426(3) 0.2344(10) 0.1593(15) 0.115(5) Uani 0.37(2) 1 d PD A 2
H41A H -0.5271 0.2463 0.1550 0.173 Uiso 0.37(2) 1 calc PR A 2
H41B H -0.3969 0.2003 0.1943 0.173 Uiso 0.37(2) 1 calc PR A 2
H41C H -0.4088 0.2103 0.1215 0.173 Uiso 0.37(2) 1 calc PR A 2
C42' C -0.322(3) 0.3355(17) 0.2397(6) 0.102(4) Uani 0.37(2) 1 d PD A 2
H42A H -0.2769 0.3853 0.2447 0.152 Uiso 0.37(2) 1 calc PR A 2
H42B H -0.2625 0.2995 0.2670 0.152 Uiso 0.37(2) 1 calc PR A 2
H42C H -0.4163 0.3381 0.2504 0.152 Uiso 0.37(2) 1 calc PR A 2
C33 C -0.189(4) 0.0825(14) 0.0495(13) 0.143(5) Uani 0.47(3) 1 d PDU A 1
H33C H -0.2551 0.0915 0.0781 0.172 Uiso 0.47(3) 1 calc PR A 1
H33D H -0.1236 0.0409 0.0659 0.172 Uiso 0.47(3) 1 calc PR A 1
C34 C -0.273(4) 0.0632(17) -0.0169(16) 0.168(7) Uani 0.47(3) 1 d PDU A 1
H34D H -0.2230 0.0844 -0.0478 0.252 Uiso 0.47(3) 1 calc PR A 1
H34E H -0.3690 0.0847 -0.0225 0.252 Uiso 0.47(3) 1 calc PR A 1
H34F H -0.2798 0.0084 -0.0219 0.252 Uiso 0.47(3) 1 calc PR A 1
C36' C 0.2658(19) 0.1269(15) 0.2141(12) 0.087(4) Uani 0.350(18) 1 d PDU A 2
H36D H 0.3056 0.0791 0.2315 0.131 Uiso 0.350(18) 1 calc PR A 2
H36E H 0.3338 0.1675 0.2276 0.131 Uiso 0.350(18) 1 calc PR A 2
H36F H 0.2470 0.1239 0.1690 0.131 Uiso 0.350(18) 1 calc PR A 2
C37' C 0.156(3) 0.1701(13) 0.3066(6) 0.092(4) Uani 0.350(18) 1 d PDU A 2
H37D H 0.2589 0.1794 0.3188 0.138 Uiso 0.350(18) 1 calc PR A 2
H37E H 0.1279 0.1308 0.3330 0.138 Uiso 0.350(18) 1 calc PR A 2
H37F H 0.1040 0.2165 0.3112 0.138 Uiso 0.350(18) 1 calc PR A 2
C38' C 0.028(3) 0.0701(11) 0.2305(13) 0.094(4) Uani 0.350(18) 1 d PDU A 2
H38D H -0.0697 0.0829 0.2341 0.140 Uiso 0.350(18) 1 calc PR A 2
H38E H 0.0679 0.0346 0.2632 0.140 Uiso 0.350(18) 1 calc PR A 2
H38F H 0.0278 0.0471 0.1902 0.140 Uiso 0.350(18) 1 calc PR A 2
C40 C -0.3735(17) 0.3928(8) 0.1524(9) 0.082(4) Uani 0.63(2) 1 d PU A 1
H40D H -0.3711 0.4001 0.1087 0.122 Uiso 0.63(2) 1 calc PR A 1
H40E H -0.3038 0.4263 0.1774 0.122 Uiso 0.63(2) 1 calc PR A 1
H40F H -0.4690 0.4045 0.1598 0.122 Uiso 0.63(2) 1 calc PR A 1
C41 C -0.4478(18) 0.2543(10) 0.1307(9) 0.115(5) Uani 0.63(2) 1 d PU A 1
H41D H -0.4335 0.2544 0.0879 0.173 Uiso 0.63(2) 1 calc PR A 1
H41E H -0.5446 0.2714 0.1319 0.173 Uiso 0.63(2) 1 calc PR A 1
H41F H -0.4345 0.2032 0.1474 0.173 Uiso 0.63(2) 1 calc PR A 1
C42 C -0.356(2) 0.2987(12) 0.2364(7) 0.102(4) Uani 0.63(2) 1 d PU A 1
H42D H -0.2844 0.3284 0.2642 0.152 Uiso 0.63(2) 1 calc PR A 1
H42E H -0.3447 0.2454 0.2476 0.152 Uiso 0.63(2) 1 calc PR A 1
H42F H -0.4514 0.3156 0.2401 0.152 Uiso 0.63(2) 1 calc PR A 1


_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 C2 1.354(8) . ?
F2 C2 1.392(8) . ?
O1 C1 1.279(11) . ?
O1 C33 1.446(10) . ?
O1 C33' 1.448(10) . ?
O2 C1 1.208(10) . ?
O3 C7 1.213(7) . ?
O4 C23 1.367(8) . ?
O4 C24 1.429(6) . ?
C1 C2 1.499(12) . ?
C2 C3 1.460(9) . ?
C3 C10 1.465(7) . ?
C3 C4 1.598(7) . ?
C3 H3 0.9800 . ?
C4 C5 1.469(7) . ?
C4 C9 1.499(7) . ?
C4 C16 1.521(7) . ?
C5 C6 1.303(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.494(8) . ?
C6 C35 1.524(7) . ?
C7 C8 1.480(8) . ?
C8 C9 1.302(7) . ?
C8 C39 1.511(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(7) . ?
C10 C15 1.397(7) . ?
C11 C12 1.349(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.413(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(7) . ?
C14 C26 1.398(7) . ?
C15 C16 1.394(7) . ?
C16 C17 1.403(7) . ?
C17 C25 1.419(7) . ?
C17 C18 1.461(7) . ?
C18 C23 1.356(8) . ?
C18 C19 1.381(8) . ?
C19 C20 1.380(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.345(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(9) . ?
C22 H22 0.9300 . ?
C24 C25 1.485(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.360(7) . ?
C26 C27 1.487(7) . ?
C27 C28 1.363(7) . ?
C27 C32 1.400(7) . ?
C28 C29 1.362(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.401(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.345(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33' C34' 1.539(10) . ?
C33' H33A 0.9700 . ?
C33' H33B 0.9700 . ?
C34' H34A 0.9600 . ?
C34' H34B 0.9600 . ?
C34' H34C 0.9600 . ?
C35 C36 1.514(8) . ?
C35 C38 1.536(8) . ?
C35 C37 1.538(8) . ?
C35 C38' 1.540(9) . ?
C35 C37' 1.548(9) . ?
C35 C36' 1.555(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C42 1.479(14) . ?
C39 C40' 1.526(9) . ?
C39 C40 1.535(14) . ?
C39 C42' 1.542(9) . ?
C39 C41' 1.542(9) . ?
C39 C41 1.554(16) . ?
C40' H40A 0.9600 . ?
C40' H40B 0.9600 . ?
C40' H40C 0.9600 . ?
C41' H41A 0.9600 . ?
C41' H41B 0.9600 . ?
C41' H41C 0.9600 . ?
C42' H42A 0.9600 . ?
C42' H42B 0.9600 . ?
C42' H42C 0.9600 . ?
C33 C34 1.539(10) . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C40 H40D 0.9600 . ?
C40 H40E 0.9600 . ?
C40 H40F 0.9600 . ?
C41 H41D 0.9600 . ?
C41 H41E 0.9600 . ?
C41 H41F 0.9600 . ?
C42 H42D 0.9600 . ?
C42 H42E 0.9600 . ?
C42 H42F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C33 121.9(18) . . ?
C1 O1 C33' 108.9(12) . . ?
C33 O1 C33' 15(2) . . ?
C23 O4 C24 110.2(5) . . ?
O2 C1 O1 127.8(11) . . ?
O2 C1 C2 121.0(12) . . ?
O1 C1 C2 111.1(9) . . ?
F1 C2 F2 106.0(7) . . ?
F1 C2 C3 110.2(6) . . ?
F2 C2 C3 107.2(6) . . ?
F1 C2 C1 109.5(8) . . ?
F2 C2 C1 101.8(6) . . ?
C3 C2 C1 120.8(8) . . ?
C2 C3 C10 113.4(5) . . ?
C2 C3 C4 117.4(5) . . ?
C10 C3 C4 104.3(4) . . ?
C2 C3 H3 107.0 . . ?
C10 C3 H3 107.0 . . ?
C4 C3 H3 107.0 . . ?
C5 C4 C9 110.8(5) . . ?
C5 C4 C16 113.2(5) . . ?
C9 C4 C16 110.9(4) . . ?
C5 C4 C3 113.8(5) . . ?
C9 C4 C3 104.9(4) . . ?
C16 C4 C3 102.8(4) . . ?
C6 C5 C4 127.2(6) . . ?
C6 C5 H5 116.4 . . ?
C4 C5 H5 116.4 . . ?
C5 C6 C7 116.8(5) . . ?
C5 C6 C35 124.6(5) . . ?
C7 C6 C35 118.6(5) . . ?
O3 C7 C8 120.9(6) . . ?
O3 C7 C6 119.7(6) . . ?
C8 C7 C6 119.2(5) . . ?
C9 C8 C7 117.3(6) . . ?
C9 C8 C39 123.8(5) . . ?
C7 C8 C39 118.9(5) . . ?
C8 C9 C4 126.3(5) . . ?
C8 C9 H9 116.8 . . ?
C4 C9 H9 116.8 . . ?
C11 C10 C15 118.5(5) . . ?
C11 C10 C3 131.1(5) . . ?
C15 C10 C3 110.3(5) . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 123.6(5) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C26 117.7(5) . . ?
C15 C14 C13 116.5(5) . . ?
C26 C14 C13 125.8(5) . . ?
C14 C15 C16 124.5(5) . . ?
C14 C15 C10 123.4(5) . . ?
C16 C15 C10 112.0(5) . . ?
C15 C16 C17 117.6(5) . . ?
C15 C16 C4 109.1(4) . . ?
C17 C16 C4 133.3(5) . . ?
C16 C17 C25 117.1(5) . . ?
C16 C17 C18 127.5(5) . . ?
C25 C17 C18 115.4(5) . . ?
C23 C18 C19 117.1(6) . . ?
C23 C18 C17 117.5(6) . . ?
C19 C18 C17 125.4(6) . . ?
C20 C19 C18 120.9(7) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.8(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.4(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 118.8(8) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C18 C23 O4 120.5(6) . . ?
C18 C23 C22 122.9(8) . . ?
O4 C23 C22 116.6(7) . . ?
O4 C24 C25 110.3(4) . . ?
O4 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
O4 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C17 124.1(5) . . ?
C26 C25 C24 120.0(5) . . ?
C17 C25 C24 115.9(5) . . ?
C25 C26 C14 118.7(5) . . ?
C25 C26 C27 121.9(5) . . ?
C14 C26 C27 119.3(5) . . ?
C28 C27 C32 119.2(5) . . ?
C28 C27 C26 120.6(5) . . ?
C32 C27 C26 120.1(5) . . ?
C29 C28 C27 121.0(7) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 118.3(7) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C31 C30 C29 121.2(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 119.4(7) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C27 120.7(6) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
O1 C33' C34' 105.4(16) . . ?
O1 C33' H33A 110.7 . . ?
C34' C33' H33A 110.7 . . ?
O1 C33' H33B 110.7 . . ?
C34' C33' H33B 110.7 . . ?
H33A C33' H33B 108.8 . . ?
C33' C34' H34A 109.5 . . ?
C33' C34' H34B 109.5 . . ?
H34A C34' H34B 109.5 . . ?
C33' C34' H34C 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 109.5 . . ?
C36 C35 C6 110.7(7) . . ?
C36 C35 C38 110.1(9) . . ?
C6 C35 C38 109.3(7) . . ?
C36 C35 C37 107.4(8) . . ?
C6 C35 C37 108.9(7) . . ?
C38 C35 C37 110.3(8) . . ?
C36 C35 C38' 129.2(13) . . ?
C6 C35 C38' 110.5(12) . . ?
C38 C35 C38' 26.4(9) . . ?
C37 C35 C38' 85.7(10) . . ?
C36 C35 C37' 80.5(9) . . ?
C6 C35 C37' 111.2(10) . . ?
C38 C35 C37' 130.6(11) . . ?
C37 C35 C37' 28.6(9) . . ?
C38' C35 C37' 110.3(8) . . ?
C36 C35 C36' 29.9(9) . . ?
C6 C35 C36' 106.2(10) . . ?
C38 C35 C36' 85.0(10) . . ?
C37 C35 C36' 133.6(10) . . ?
C38' C35 C36' 109.2(8) . . ?
C37' C35 C36' 109.3(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C39 C8 112.6(8) . . ?
C42 C39 C40' 128.2(13) . . ?
C8 C39 C40' 109.8(11) . . ?
C42 C39 C40 107.4(9) . . ?
C8 C39 C40 110.8(8) . . ?
C40' C39 C40 27.3(9) . . ?
C42 C39 C42' 27.3(10) . . ?
C8 C39 C42' 105.8(12) . . ?
C40' C39 C42' 112.3(8) . . ?
C40 C39 C42' 86.5(10) . . ?
C42 C39 C41' 83.5(10) . . ?
C8 C39 C41' 107.0(13) . . ?
C40' C39 C41' 111.0(8) . . ?
C40 C39 C41' 131.9(13) . . ?
C42' C39 C41' 110.6(8) . . ?
C42 C39 C41 105.4(9) . . ?
C8 C39 C41 110.4(9) . . ?
C40' C39 C41 85.9(10) . . ?
C40 C39 C41 110.0(9) . . ?
C42' C39 C41 130.4(13) . . ?
C41' C39 C41 26.3(10) . . ?
C39 C40' H40A 109.5 . . ?
C39 C40' H40B 109.5 . . ?
H40A C40' H40B 109.5 . . ?
C39 C40' H40C 109.5 . . ?
H40A C40' H40C 109.5 . . ?
H40B C40' H40C 109.5 . . ?
C39 C41' H41A 109.5 . . ?
C39 C41' H41B 109.5 . . ?
H41A C41' H41B 109.5 . . ?
C39 C41' H41C 109.5 . . ?
H41A C41' H41C 109.5 . . ?
H41B C41' H41C 109.5 . . ?
C39 C42' H42A 109.5 . . ?
C39 C42' H42B 109.5 . . ?
H42A C42' H42B 109.5 . . ?
C39 C42' H42C 109.5 . . ?
H42A C42' H42C 109.5 . . ?
H42B C42' H42C 109.5 . . ?
O1 C33 C34 105.4(17) . . ?
O1 C33 H33C 110.7 . . ?
C34 C33 H33C 110.7 . . ?
O1 C33 H33D 110.7 . . ?
C34 C33 H33D 110.7 . . ?
H33C C33 H33D 108.8 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C35 C36' H36D 109.5 . . ?
C35 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C35 C37' H37D 109.5 . . ?
C35 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C35 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C35 C38' H38D 109.5 . . ?
C35 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C35 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C39 C40 H40D 109.5 . . ?
C39 C40 H40E 109.5 . . ?
H40D C40 H40E 109.5 . . ?
C39 C40 H40F 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C39 C41 H41D 109.5 . . ?
C39 C41 H41E 109.5 . . ?
H41D C41 H41E 109.5 . . ?
C39 C41 H41F 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C39 C42 H42D 109.5 . . ?
C39 C42 H42E 109.5 . . ?
H42D C42 H42E 109.5 . . ?
C39 C42 H42F 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.093
