# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_mo_dd20131_0m
_database_code_depnum_ccdc_archive 'CCDC 2090251'
loop_
_audit_author_name
_audit_author_address
'Yi-Man Feng'
;FUDAN
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
; 
 ? 
;
_chemical_formula_moiety         'C33 H32 O'
_chemical_formula_sum            'C33 H32 O'
_chemical_formula_weight         444.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   36.302(8)
_cell_length_b                   17.985(4)
_cell_length_c                   8.873(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5793(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.098
_cell_measurement_theta_min      5.119
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1790
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40663
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.028
_diffrn_ambient_temperature      293.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2455
_reflns_number_total             5099
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0989
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1620P)²+2.3925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.3205
_refine_special_details          
; 
 ? 
;
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups 
 At 1.5 times of: 
  All O(H) groups 
2. Restrained distances 
 C10-C11 = C11-C12 = C12-C13 = C10-C11' = C11'-C12' = C12'-C13' 
 1.55 with sigma of 0.02 
 O1-C13 = O1'-C13' 
 1.38 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
C11 \\sim C12 \\sim C13 \\sim O1 \\sim C11' \\sim C12' \\sim C13' \\sim O1': 
within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 
4. Others 
 Fixed Sof: H10A(0.6) H10B(0.6) H10C(0.4) H10D(0.4) O1(0.4) H1A(0.4) C11(0.5) 
 H11A(0.5) H11B(0.5) C12(0.6) H12A(0.6) H12B(0.6) C13(0.5) H13A(0.5) H13B(0.5) 
 O1'(0.6) H1'(0.6) C11'(0.5) H11C(0.5) H11D(0.5) C12'(0.4) H12C(0.4) H12D(0.4) 
 C13'(0.5) H13C(0.5) H13D(0.5) 
5.a Riding coordinates: 
 C10(H10A,H10B,H10C,H10D) 
5.b Ternary CH refined with riding coordinates: 
 C9(H9) 
5.c Secondary CH2 refined with riding coordinates: 
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C11'(H11C,H11D), C12'(H12C, 
 H12D), C13'(H13C,H13D) 
5.d Aromatic/amide H refined with riding coordinates: 
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C15(H15), C16(H16), C17(H17), 
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), 
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33) 
5.e Idealised tetrahedral OH refined as rotating group: 
 O1(H1A), O1'(H1') 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28770(12) 0.6135(2) 0.3670(5) 0.0758(13) Uani 1 1 d . . . . .
H1 H 0.2772 0.6346 0.4525 0.091 Uiso 1 1 calc R . . . .
C2 C 0.26552(13) 0.5774(3) 0.2639(6) 0.0875(14) Uani 1 1 d . . . . .
H2 H 0.2403 0.5744 0.2817 0.105 Uiso 1 1 calc R . . . .
C3 C 0.27956(15) 0.5462(3) 0.1376(6) 0.0885(14) Uani 1 1 d . . . . .
H3 H 0.2643 0.5223 0.0686 0.106 Uiso 1 1 calc R . . . .
C4 C 0.31677(15) 0.5507(2) 0.1140(6) 0.0857(14) Uani 1 1 d . . . . .
H4 H 0.3269 0.5290 0.0283 0.103 Uiso 1 1 calc R . . . .
C5 C 0.33935(13) 0.5862(2) 0.2130(6) 0.0781(13) Uani 1 1 d . . . . .
H5 H 0.3644 0.5889 0.1926 0.094 Uiso 1 1 calc R . . . .
C6 C 0.32580(12) 0.6188(2) 0.3444(5) 0.0660(11) Uani 1 1 d . . . . .
C7 C 0.35054(11) 0.6551(2) 0.4561(5) 0.0655(11) Uani 1 1 d . . . . .
C8 C 0.34499(12) 0.6471(2) 0.6032(5) 0.0726(12) Uani 1 1 d . . . . .
H8 H 0.3250 0.6177 0.6306 0.087 Uiso 1 1 calc R . . . .
C9 C 0.36663(12) 0.6791(2) 0.7289(5) 0.0712(12) Uani 1 1 d . . . . .
H9 H 0.3824 0.7185 0.6881 0.085 Uiso 1 1 calc R . . . .
C10 C 0.39186(15) 0.6189(3) 0.8002(6) 0.0972(16) Uani 1 1 d D . . . .
H10A H 0.4060 0.5965 0.7198 0.117 Uiso 0.6 1 d R . P A 1
H10B H 0.3750 0.5805 0.8398 0.117 Uiso 0.6 1 d R . P A 1
H10C H 0.4060 0.5955 0.7228 0.117 Uiso 0.4 1 d R . P B 2
H10D H 0.3760 0.5815 0.8478 0.117 Uiso 0.4 1 d R . P B 2
O1 O 0.4910(4) 0.5499(8) 1.1239(18) 0.129(3) Uani 0.4 1 d D U P C 1
H1A H 0.5076 0.5549 1.0618 0.193 Uiso 0.4 1 calc GR . P C 1
C11 C 0.4170(8) 0.6408(11) 0.922(3) 0.123(2) Uani 0.5 1 d D U P C 1
H11A H 0.4035 0.6631 1.0048 0.147 Uiso 0.5 1 calc R . P C 1
H11B H 0.4352 0.6761 0.8857 0.147 Uiso 0.5 1 calc R . P C 1
C12 C 0.4356(3) 0.5674(7) 0.9717(13) 0.124(2) Uani 0.6 1 d D U P C 1
H12A H 0.4178 0.5335 1.0159 0.149 Uiso 0.6 1 calc R . P C 1
H12B H 0.4476 0.5430 0.8875 0.149 Uiso 0.6 1 calc R . P C 1
C13 C 0.4637(4) 0.5935(9) 1.0890(16) 0.126(2) Uani 0.5 1 d D U P C 1
H13A H 0.4741 0.6400 1.0533 0.151 Uiso 0.5 1 calc R . P C 1
H13B H 0.4504 0.6045 1.1811 0.151 Uiso 0.5 1 calc R . P C 1
O1' O 0.4763(2) 0.5099(6) 1.1193(11) 0.126(2) Uani 0.6 1 d D U P C 2
H1' H 0.4830 0.5217 1.2043 0.189 Uiso 0.6 1 calc GR . P C 2
C11' C 0.4185(7) 0.6545(12) 0.912(3) 0.123(2) Uani 0.5 1 d D U P C 2
H11C H 0.4041 0.6653 1.0019 0.147 Uiso 0.5 1 calc R . P C 2
H11D H 0.4254 0.7021 0.8695 0.147 Uiso 0.5 1 calc R . P C 2
C12' C 0.4544(4) 0.6183(10) 0.9675(18) 0.123(2) Uani 0.4 1 d D U P C 2
H12C H 0.4695 0.6550 1.0187 0.148 Uiso 0.4 1 calc R . P C 2
H12D H 0.4683 0.5995 0.8820 0.148 Uiso 0.4 1 calc R . P C 2
C13' C 0.4454(4) 0.5536(8) 1.0767(17) 0.125(2) Uani 0.5 1 d D U P C 2
H13C H 0.4343 0.5742 1.1670 0.150 Uiso 0.5 1 calc R . P C 2
H13D H 0.4273 0.5215 1.0294 0.150 Uiso 0.5 1 calc R . P C 2
C14 C 0.38080(11) 0.7007(2) 0.3932(5) 0.0691(11) Uani 1 1 d . . . . .
C15 C 0.37358(13) 0.7632(2) 0.3086(6) 0.0848(14) Uani 1 1 d . . . . .
H15 H 0.3492 0.7762 0.2894 0.102 Uiso 1 1 calc R . . . .
C16 C 0.40139(19) 0.8069(3) 0.2515(7) 0.1083(18) Uani 1 1 d . . . . .
H16 H 0.3957 0.8484 0.1934 0.130 Uiso 1 1 calc R . . . .
C17 C 0.43716(18) 0.7897(4) 0.2796(7) 0.1111(19) Uani 1 1 d . . . . .
H17 H 0.4560 0.8196 0.2424 0.133 Uiso 1 1 calc R . . . .
C18 C 0.44506(15) 0.7289(4) 0.3617(8) 0.122(2) Uani 1 1 d . . . . .
H18 H 0.4696 0.7170 0.3804 0.147 Uiso 1 1 calc R . . . .
C19 C 0.41768(14) 0.6837(3) 0.4190(6) 0.0944(15) Uani 1 1 d . . . . .
H19 H 0.4239 0.6417 0.4749 0.113 Uiso 1 1 calc R . . . .
C20 C 0.34227(11) 0.7123(2) 0.8451(5) 0.0692(11) Uani 1 1 d . . . . .
H20 H 0.3304 0.6790 0.9090 0.083 Uiso 1 1 calc R . . . .
C21 C 0.33530(10) 0.7838(2) 0.8689(4) 0.0606(10) Uani 1 1 d . . . . .
C22 C 0.31105(10) 0.8107(2) 0.9956(5) 0.0632(11) Uani 1 1 d . . . . .
C23 C 0.28597(11) 0.7641(2) 1.0681(5) 0.0725(12) Uani 1 1 d . . . . .
H23 H 0.2830 0.7155 1.0344 0.087 Uiso 1 1 calc R . . . .
C24 C 0.26544(12) 0.7889(3) 1.1891(6) 0.0865(14) Uani 1 1 d . . . . .
H24 H 0.2492 0.7567 1.2374 0.104 Uiso 1 1 calc R . . . .
C25 C 0.26894(14) 0.8613(3) 1.2385(6) 0.0893(15) Uani 1 1 d . . . . .
H25 H 0.2552 0.8784 1.3198 0.107 Uiso 1 1 calc R . . . .
C26 C 0.29254(14) 0.9068(3) 1.1673(6) 0.0854(14) Uani 1 1 d . . . . .
H26 H 0.2948 0.9557 1.1997 0.102 Uiso 1 1 calc R . . . .
C27 C 0.31354(12) 0.8827(2) 1.0476(5) 0.0753(12) Uani 1 1 d . . . . .
H27 H 0.3297 0.9156 1.0010 0.090 Uiso 1 1 calc R . . . .
C28 C 0.35203(12) 0.8413(2) 0.7710(5) 0.0702(12) Uani 1 1 d . . . . .
C29 C 0.33467(15) 0.8639(3) 0.6418(6) 0.0906(15) Uani 1 1 d . . . . .
H29 H 0.3122 0.8424 0.6165 0.109 Uiso 1 1 calc R . . . .
C30 C 0.3492(2) 0.9170(4) 0.5485(8) 0.120(2) Uani 1 1 d . . . . .
H30 H 0.3365 0.9320 0.4627 0.144 Uiso 1 1 calc R . . . .
C31 C 0.3819(3) 0.9471(3) 0.5823(10) 0.127(2) Uani 1 1 d . . . . .
H31 H 0.3922 0.9821 0.5174 0.152 Uiso 1 1 calc R . . . .
C32 C 0.40038(19) 0.9277(3) 0.7096(10) 0.123(2) Uani 1 1 d . . . . .
H32 H 0.4227 0.9499 0.7337 0.148 Uiso 1 1 calc R . . . .
C33 C 0.38504(15) 0.8736(3) 0.8031(7) 0.1008(16) Uani 1 1 d . . . . .
H33 H 0.3977 0.8593 0.8896 0.121 Uiso 1 1 calc R . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.381(6) . ?
C1 C6 1.401(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(6) . ?
C6 C7 1.489(6) . ?
C7 C8 1.328(6) . ?
C7 C14 1.480(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.481(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.553(6) . ?
C9 C20 1.485(6) . ?
C10 H10A 0.9664 . ?
C10 H10B 0.9865 . ?
C10 H10C 0.9547 . ?
C10 H10D 0.9801 . ?
C10 C11 1.468(15) . ?
C10 C11' 1.527(15) . ?
O1 H1A 0.8200 . ?
O1 C13 1.301(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.548(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.533(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O1' H1' 0.8200 . ?
O1' C13' 1.422(11) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C11' C12' 1.539(16) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C12' C13' 1.548(15) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14 C15 1.377(6) . ?
C14 C19 1.392(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.345(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.326(5) . ?
C21 C22 1.508(5) . ?
C21 C28 1.481(6) . ?
C22 C23 1.395(6) . ?
C22 C27 1.377(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.342(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(6) . ?
C28 C33 1.362(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.339(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(8) . ?
C33 H33 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
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.9(4) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(5) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.0(4) . . ?
C5 C6 C1 116.1(4) . . ?
C5 C6 C7 121.9(4) . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 C14 122.9(4) . . ?
C14 C7 C6 116.1(4) . . ?
C7 C8 H8 115.9 . . ?
C7 C8 C9 128.1(4) . . ?
C9 C8 H8 115.9 . . ?
C8 C9 H9 108.2 . . ?
C8 C9 C10 110.4(4) . . ?
C8 C9 C20 111.3(4) . . ?
C10 C9 H9 108.2 . . ?
C20 C9 H9 108.2 . . ?
C20 C9 C10 110.5(4) . . ?
C9 C10 H10A 107.6 . . ?
C9 C10 H10B 105.5 . . ?
C9 C10 H10C 109.3 . . ?
C9 C10 H10D 107.9 . . ?
H10A C10 H10B 107.6 . . ?
H10C C10 H10D 108.9 . . ?
C11 C10 C9 118.6(8) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.1 . . ?
C11' C10 C9 110.2(8) . . ?
C11' C10 H10C 108.2 . . ?
C11' C10 H10D 112.2 . . ?
C13 O1 H1A 109.5 . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C10 C11 C12 104.5(12) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 C11 102.8(11) . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
O1 C13 C12 118.9(13) . . ?
O1 C13 H13A 107.6 . . ?
O1 C13 H13B 107.6 . . ?
C12 C13 H13A 107.6 . . ?
C12 C13 H13B 107.6 . . ?
H13A C13 H13B 107.0 . . ?
C13' O1' H1' 109.5 . . ?
C10 C11' H11C 106.2 . . ?
C10 C11' H11D 106.2 . . ?
C10 C11' C12' 124.5(16) . . ?
H11C C11' H11D 106.4 . . ?
C12' C11' H11C 106.2 . . ?
C12' C11' H11D 106.2 . . ?
C11' C12' H12C 109.7 . . ?
C11' C12' H12D 109.7 . . ?
C11' C12' C13' 109.7(17) . . ?
H12C C12' H12D 108.2 . . ?
C13' C12' H12C 109.7 . . ?
C13' C12' H12D 109.7 . . ?
O1' C13' C12' 114.5(11) . . ?
O1' C13' H13C 108.6 . . ?
O1' C13' H13D 108.6 . . ?
C12' C13' H13C 108.6 . . ?
C12' C13' H13D 108.6 . . ?
H13C C13' H13D 107.6 . . ?
C15 C14 C7 121.1(4) . . ?
C15 C14 C19 116.9(4) . . ?
C19 C14 C7 122.0(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(5) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.1(5) . . ?
C18 C19 H19 120.0 . . ?
C9 C20 H20 116.0 . . ?
C21 C20 C9 127.9(4) . . ?
C21 C20 H20 116.0 . . ?
C20 C21 C22 122.8(4) . . ?
C20 C21 C28 120.3(4) . . ?
C28 C21 C22 116.9(3) . . ?
C23 C22 C21 122.1(4) . . ?
C27 C22 C21 120.9(4) . . ?
C27 C22 C23 117.0(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(5) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C21 120.6(4) . . ?
C33 C28 C21 122.4(4) . . ?
C33 C28 C29 116.9(5) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.4(6) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.3(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.5(6) . . ?
C33 C32 H32 120.7 . . ?
C28 C33 C32 121.6(6) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?

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
C1 C2 C3 C4 0.4(7) . . . . ?
C1 C6 C7 C8 38.2(6) . . . . ?
C1 C6 C7 C14 -140.9(4) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C2 C1 C6 C7 -177.9(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C4 C5 C6 C7 177.5(4) . . . . ?
C5 C6 C7 C8 -139.9(4) . . . . ?
C5 C6 C7 C14 40.9(5) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
C6 C7 C8 C9 -179.9(4) . . . . ?
C6 C7 C14 C15 63.1(5) . . . . ?
C6 C7 C14 C19 -118.2(5) . . . . ?
C7 C8 C9 C10 -103.4(5) . . . . ?
C7 C8 C9 C20 133.5(5) . . . . ?
C7 C14 C15 C16 178.9(4) . . . . ?
C7 C14 C19 C18 -178.2(5) . . . . ?
C8 C7 C14 C15 -116.0(5) . . . . ?
C8 C7 C14 C19 62.7(6) . . . . ?
C8 C9 C10 C11 176.8(17) . . . . ?
C8 C9 C10 C11' 171.0(15) . . . . ?
C8 C9 C20 C21 -103.5(5) . . . . ?
C9 C10 C11 C12 176.5(12) . . . . ?
C9 C10 C11' C12' -161(2) . . . . ?
C9 C20 C21 C22 -177.4(4) . . . . ?
C9 C20 C21 C28 1.5(7) . . . . ?
C10 C9 C20 C21 133.4(5) . . . . ?
C10 C11 C12 C13 175.5(18) . . . . ?
C10 C11' C12' C13' -73(3) . . . . ?
C11 C10 C11' C12' 51(12) . . . . ?
C11 C12 C13 O1 -161.0(18) . . . . ?
C11' C10 C11 C12 -150(16) . . . . ?
C11' C12' C13' O1' 172.1(13) . . . . ?
C14 C7 C8 C9 -0.8(7) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C15 C14 C19 C18 0.5(8) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
C16 C17 C18 C19 -0.4(10) . . . . ?
C17 C18 C19 C14 -0.5(10) . . . . ?
C19 C14 C15 C16 0.1(7) . . . . ?
C20 C9 C10 C11 -59.6(18) . . . . ?
C20 C9 C10 C11' -65.5(16) . . . . ?
C20 C21 C22 C23 -19.3(6) . . . . ?
C20 C21 C22 C27 159.0(4) . . . . ?
C20 C21 C28 C29 88.8(5) . . . . ?
C20 C21 C28 C33 -90.7(6) . . . . ?
C21 C22 C23 C24 176.5(4) . . . . ?
C21 C22 C27 C26 -177.3(4) . . . . ?
C21 C28 C29 C30 179.8(5) . . . . ?
C21 C28 C33 C32 180.0(5) . . . . ?
C22 C21 C28 C29 -92.2(5) . . . . ?
C22 C21 C28 C33 88.3(5) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C23 C22 C27 C26 1.0(6) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C25 C26 C27 -0.7(8) . . . . ?
C25 C26 C27 C22 0.2(7) . . . . ?
C27 C22 C23 C24 -1.7(6) . . . . ?
C28 C21 C22 C23 161.8(4) . . . . ?
C28 C21 C22 C27 -20.0(6) . . . . ?
C28 C29 C30 C31 1.4(9) . . . . ?
C29 C28 C33 C32 0.4(7) . . . . ?
C29 C30 C31 C32 -2.0(10) . . . . ?
C30 C31 C32 C33 1.9(10) . . . . ?
C31 C32 C33 C28 -1.0(9) . . . . ?
C33 C28 C29 C30 -0.6(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.096 418.6 88.1 ?
2 0.500 0.000 -0.779 418.6 88.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ddz20103
_database_code_depnum_ccdc_archive 'CCDC 2090252'
loop_
_audit_author_name
_audit_author_address
'Yi-Man Feng'
;FUDAN
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H27 F'
_chemical_formula_weight         466.56

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   18.4643(12)
_cell_length_b                   8.6875(6)
_cell_length_c                   32.046(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5140.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7456
_cell_measurement_theta_min      5.092
_cell_measurement_theta_max      54.804

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6846
_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            70059
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4788
_reflns_number_gt                2828
_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)+(0.0356P)²+1.4612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4788
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.2138(2) 0.1778(5) 0.46123(13) 0.1179(13) Uani 0.5 1 d . . P A 1
F1' F 0.3936(2) -0.0963(4) 0.49715(11) 0.1201(14) Uani 0.5 1 d . . P B 2
C1 C 0.53764(12) 0.1350(2) 0.34573(6) 0.0472(5) Uani 1 1 d . . . . .
C2 C 0.46873(13) 0.1547(2) 0.35612(6) 0.0498(5) Uani 1 1 d . . . . .
H2 H 0.4354 0.0894 0.3435 0.060 Uiso 1 1 calc R U . . .
C3 C 0.43863(12) 0.2724(2) 0.38635(7) 0.0494(5) Uani 1 1 d . . . . .
H3 H 0.4793 0.3181 0.4016 0.059 Uiso 1 1 calc R U . . .
C4 C 0.40112(12) 0.3983(2) 0.36260(7) 0.0518(6) Uani 1 1 d . . . . .
H4 H 0.3664 0.3680 0.3432 0.062 Uiso 1 1 calc R U . . .
C5 C 0.41256(12) 0.5495(2) 0.36645(6) 0.0471(5) Uani 1 1 d . . . . .
C6 C 0.37355(11) 0.6616(2) 0.33968(7) 0.0468(5) Uani 1 1 d . . . . .
C7 C 0.34673(12) 0.7982(2) 0.35638(7) 0.0565(6) Uani 1 1 d . . . . .
H7 H 0.3551 0.8208 0.3843 0.068 Uiso 1 1 calc R U . . .
C8 C 0.30787(13) 0.9007(3) 0.33212(8) 0.0634(7) Uani 1 1 d . . . . .
H8 H 0.2895 0.9903 0.3440 0.076 Uiso 1 1 calc R U . . .
C9 C 0.29642(13) 0.8706(3) 0.29066(8) 0.0662(7) Uani 1 1 d . . . . .
H9 H 0.2704 0.9394 0.2743 0.079 Uiso 1 1 calc R U . . .
C10 C 0.32369(14) 0.7379(3) 0.27348(8) 0.0672(7) Uani 1 1 d . . . . .
H10 H 0.3163 0.7175 0.2453 0.081 Uiso 1 1 calc R U . . .
C11 C 0.36193(13) 0.6347(3) 0.29761(7) 0.0566(6) Uani 1 1 d . . . . .
H11 H 0.3802 0.5456 0.2855 0.068 Uiso 1 1 calc R U . . .
C12 C 0.46514(13) 0.6136(2) 0.39715(7) 0.0513(6) Uani 1 1 d . . . . .
C13 C 0.45549(16) 0.5977(3) 0.43972(8) 0.0712(7) Uani 1 1 d . . . . .
H13 H 0.4149 0.5471 0.4500 0.085 Uiso 1 1 calc R U . . .
C14 C 0.5068(2) 0.6580(3) 0.46712(9) 0.0934(10) Uani 1 1 d . . . . .
H14 H 0.5001 0.6483 0.4958 0.112 Uiso 1 1 calc R U . . .
C15 C 0.5669(2) 0.7313(3) 0.45224(11) 0.0988(11) Uani 1 1 d . . . . .
H15 H 0.6014 0.7692 0.4708 0.119 Uiso 1 1 calc R U . . .
C16 C 0.57662(17) 0.7489(3) 0.41052(11) 0.0909(9) Uani 1 1 d . . . . .
H16 H 0.6175 0.7990 0.4004 0.109 Uiso 1 1 calc R U . . .
C17 C 0.52545(14) 0.6922(3) 0.38316(8) 0.0690(7) Uani 1 1 d . . . . .
H17 H 0.5317 0.7072 0.3547 0.083 Uiso 1 1 calc R U . . .
C18 C 0.59556(12) 0.2339(2) 0.36431(7) 0.0544(6) Uani 1 1 d . . . . .
C19 C 0.62247(15) 0.2065(3) 0.40380(8) 0.0755(8) Uani 1 1 d . . . . .
H19 H 0.6042 0.1247 0.4193 0.091 Uiso 1 1 calc R U . . .
C20 C 0.67605(17) 0.2984(4) 0.42076(10) 0.0956(10) Uani 1 1 d . . . . .
H20 H 0.6938 0.2781 0.4474 0.115 Uiso 1 1 calc R U . . .
C21 C 0.70272(17) 0.4190(4) 0.39833(13) 0.0996(11) Uani 1 1 d . . . . .
H21 H 0.7388 0.4810 0.4096 0.119 Uiso 1 1 calc R U . . .
C22 C 0.67654(17) 0.4490(3) 0.35931(12) 0.0951(10) Uani 1 1 d . . . . .
H22 H 0.6946 0.5319 0.3442 0.114 Uiso 1 1 calc R U . . .
C23 C 0.62338(14) 0.3565(3) 0.34234(9) 0.0735(7) Uani 1 1 d . . . . .
H23 H 0.6061 0.3773 0.3157 0.088 Uiso 1 1 calc R U . . .
C24 C 0.56116(13) 0.0115(2) 0.31647(7) 0.0493(5) Uani 1 1 d . . . . .
C25 C 0.51379(14) -0.0614(3) 0.28917(7) 0.0599(6) Uani 1 1 d . . . . .
H25 H 0.4659 -0.0284 0.2877 0.072 Uiso 1 1 calc R U . . .
C26 C 0.53620(16) -0.1819(3) 0.26414(8) 0.0705(7) Uani 1 1 d . . . . .
H26 H 0.5034 -0.2288 0.2462 0.085 Uiso 1 1 calc R U . . .
C27 C 0.60663(17) -0.2328(3) 0.26565(8) 0.0745(8) Uani 1 1 d . . . . .
H27 H 0.6215 -0.3146 0.2490 0.089 Uiso 1 1 calc R U . . .
C28 C 0.65454(15) -0.1618(3) 0.29186(8) 0.0709(7) Uani 1 1 d . . . . .
H28 H 0.7023 -0.1953 0.2930 0.085 Uiso 1 1 calc R U . . .
C29 C 0.63208(13) -0.0398(3) 0.31675(7) 0.0594(6) Uani 1 1 d . . . . .
H29 H 0.6656 0.0086 0.3340 0.071 Uiso 1 1 calc R U . . .
C30 C 0.38974(13) 0.1913(2) 0.41788(7) 0.0538(6) Uani 1 1 d . . . . .
C31 C 0.31827(15) 0.2297(3) 0.42342(9) 0.0766(8) Uani 1 1 d . . . . .
H31 H 0.2982 0.3094 0.4079 0.092 Uiso 1 1 calc R U . . .
C32 C 0.2760(2) 0.1517(4) 0.45176(11) 0.0953(10) Uani 1 1 d . . . . .
C33 C 0.3025(2) 0.0361(4) 0.47574(10) 0.0953(11) Uani 1 1 d . . . . .
H33 H 0.2735 -0.0162 0.4948 0.114 Uiso 1 1 calc R U . . .
C34 C 0.3735(2) 0.0008(4) 0.47044(9) 0.0915(10) Uani 1 1 d . . . . .
H34 H 0.3901 -0.0843 0.4864 0.110 Uiso 1 1 d R U . B .
C35 C 0.41760(16) 0.0733(3) 0.44223(8) 0.0699(7) Uani 1 1 d . . . . .
H35 H 0.4658 0.0437 0.4394 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
F1 C32 1.209(4) . ?
F1' C34 1.258(4) . ?
F1' H34 0.3642 . ?
C1 C2 1.326(3) . ?
C1 C24 1.489(3) . ?
C1 C18 1.496(3) . ?
C2 C3 1.514(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.502(3) . ?
C3 C30 1.527(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.336(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.485(3) . ?
C5 C12 1.490(3) . ?
C6 C11 1.385(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.383(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.381(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.394(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.376(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.383(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.382(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.373(3) . ?
C30 C35 1.387(3) . ?
C31 C32 1.377(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(4) . ?
C33 C34 1.358(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(4) . ?
C34 H34 0.9510 . ?
C35 H35 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
C34 F1' H34 27.8 . . ?
C2 C1 C24 122.1(2) . . ?
C2 C1 C18 120.8(2) . . ?
C24 C1 C18 117.14(19) . . ?
C1 C2 C3 126.9(2) . . ?
C1 C2 H2 116.6 . . ?
C3 C2 H2 116.6 . . ?
C4 C3 C2 109.68(18) . . ?
C4 C3 C30 113.49(18) . . ?
C2 C3 C30 109.22(16) . . ?
C4 C3 H3 108.1 . . ?
C2 C3 H3 108.1 . . ?
C30 C3 H3 108.1 . . ?
C5 C4 C3 126.6(2) . . ?
C5 C4 H4 116.7 . . ?
C3 C4 H4 116.7 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 C12 122.1(2) . . ?
C6 C5 C12 116.89(17) . . ?
C11 C6 C7 117.6(2) . . ?
C11 C6 C5 121.78(19) . . ?
C7 C6 C5 120.64(19) . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C17 C12 C13 118.2(2) . . ?
C17 C12 C5 119.7(2) . . ?
C13 C12 C5 122.0(2) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C12 121.5(3) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C23 C18 C19 117.9(2) . . ?
C23 C18 C1 120.5(2) . . ?
C19 C18 C1 121.5(2) . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 121.0(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C29 C24 C25 116.9(2) . . ?
C29 C24 C1 120.3(2) . . ?
C25 C24 C1 122.8(2) . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 121.6(2) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C35 117.6(2) . . ?
C31 C30 C3 122.8(2) . . ?
C35 C30 C3 119.6(2) . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
F1 C32 C33 109.9(4) . . ?
F1 C32 C31 127.7(4) . . ?
C33 C32 C31 122.3(3) . . ?
C32 C33 C34 116.4(3) . . ?
C32 C33 H33 121.8 . . ?
C34 C33 H33 121.8 . . ?
F1' C34 C33 110.6(4) . . ?
F1' C34 C35 125.6(4) . . ?
C33 C34 C35 123.6(3) . . ?
F1' C34 H34 10.3 . . ?
C33 C34 H34 114.8 . . ?
C35 C34 H34 121.5 . . ?
C34 C35 C30 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C30 C35 H35 120.3 . . ?

_refine_diff_density_max         0.129
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.032

_shelxl_version_number           2013-4



