# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_zhk008
_database_code_depnum_ccdc_archive 'CCDC 2090721'
loop_
_audit_author_name
_audit_author_address
'Ke Zheng'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2021-06-18 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H20 F9 N O'
_chemical_formula_weight         545.44

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'
N N 0.0311 0.0180 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.4206(4)
_cell_length_b                   13.3798(5)
_cell_length_c                   19.6176(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.915(2)
_cell_angle_gamma                90
_cell_volume                     2427.98(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    9187
_cell_measurement_theta_min      4.59
_cell_measurement_theta_max      72.42

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    1.219
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7997
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      151(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30006
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.023
_diffrn_reflns_theta_max         72.440
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4785
_reflns_number_gt                4268
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0425P)²+1.2625P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4785
_refine_ls_number_parameters     348
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.15186(18) 0.77925(17) 0.47982(12) 0.1212(8) Uani 1 1 d . . . . .
F2 F 0.14456(13) 0.87238(13) 0.56586(8) 0.0755(4) Uani 1 1 d . . . . .
F3 F 0.15429(15) 0.93837(15) 0.46895(8) 0.0923(6) Uani 1 1 d . . . . .
F4 F 0.40564(13) 0.94103(8) 0.56923(8) 0.0623(3) Uani 1 1 d . . . . .
F5 F 0.41463(14) 0.87710(14) 0.46858(7) 0.0841(5) Uani 1 1 d . . . . .
F6 F 0.42350(12) 0.69500(10) 0.51395(5) 0.0555(3) Uani 1 1 d . . . . .
F7 F 0.36076(10) 0.73637(7) 0.61058(5) 0.0380(2) Uani 1 1 d . . . . .
F8 F 0.66251(11) 0.82812(9) 0.55273(6) 0.0548(3) Uani 1 1 d . . . . .
F9 F 0.60287(11) 0.83249(7) 0.65475(5) 0.0449(3) Uani 1 1 d . . . . .
O1 O 0.83498(11) 0.54771(9) 0.52874(5) 0.0311(2) Uani 1 1 d . . . . .
N1 N 1.06378(12) 0.52587(10) 0.58984(6) 0.0272(3) Uani 1 1 d D . . . .
H1N H 1.102(2) 0.5074(14) 0.5541(9) 0.038(5) Uiso 1 1 d D . . . .
C1 C 0.2005(2) 0.86278(19) 0.50960(11) 0.0565(5) Uani 1 1 d . . . . .
C2 C 0.36688(18) 0.86321(15) 0.52790(9) 0.0422(4) Uani 1 1 d . . . . .
C3 C 0.43695(16) 0.76649(12) 0.56276(7) 0.0298(3) Uani 1 1 d . . . . .
C4 C 0.59773(16) 0.77509(11) 0.59774(8) 0.0293(3) Uani 1 1 d . . . . .
C5 C 0.66807(14) 0.67442(10) 0.61395(7) 0.0248(3) Uani 1 1 d . . . . .
H5A H 0.676844 0.642127 0.569531 0.030 Uiso 1 1 calc R U . . .
H5B H 0.602425 0.632571 0.635800 0.030 Uiso 1 1 calc R U . . .
C6 C 0.81925(14) 0.67363(10) 0.66190(7) 0.0237(3) Uani 1 1 d . . . . .
C7 C 0.91998(15) 0.74779(11) 0.63430(8) 0.0311(3) Uani 1 1 d . . . . .
H7A H 0.891038 0.816336 0.642788 0.047 Uiso 1 1 calc R U . . .
H7B H 0.913134 0.737539 0.584316 0.047 Uiso 1 1 calc R U . . .
H7C H 1.019848 0.736675 0.658226 0.047 Uiso 1 1 calc R U . . .
C11 C 0.80741(14) 0.69640(10) 0.73739(7) 0.0248(3) Uani 1 1 d . . . . .
C12 C 0.90331(17) 0.76147(11) 0.77833(8) 0.0339(3) Uani 1 1 d . . . . .
H12 H 0.973651 0.795732 0.758293 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8981(2) 0.77720(12) 0.84767(9) 0.0422(4) Uani 1 1 d . . . . .
H13 H 0.964884 0.821891 0.874369 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7972(2) 0.72874(14) 0.87838(8) 0.0435(4) Uani 1 1 d . . . . .
H14 H 0.795083 0.738780 0.926114 0.052 Uiso 1 1 calc R U . . .
C15 C 0.69916(19) 0.66523(13) 0.83841(8) 0.0382(4) Uani 1 1 d . . . . .
H15 H 0.628272 0.632053 0.858718 0.046 Uiso 1 1 calc R U . . .
C16 C 0.70360(15) 0.64960(11) 0.76875(7) 0.0283(3) Uani 1 1 d . . . . .
H16 H 0.634803 0.606318 0.741973 0.034 Uiso 1 1 calc R U . . .
C21 C 0.92166(15) 0.54582(10) 0.58426(7) 0.0252(3) Uani 1 1 d . . . . .
C22 C 0.88905(14) 0.56407(10) 0.65832(7) 0.0227(3) Uani 1 1 d . . . . .
C23 C 1.04186(14) 0.55706(10) 0.70205(7) 0.0232(3) Uani 1 1 d . . . . .
C24 C 1.09670(15) 0.56757(11) 0.77264(7) 0.0274(3) Uani 1 1 d . . . . .
H24 H 1.034889 0.586225 0.803544 0.033 Uiso 1 1 calc R U . . .
C25 C 1.24314(16) 0.55048(11) 0.79758(8) 0.0312(3) Uani 1 1 d . . . . .
H25 H 1.280848 0.557813 0.845772 0.037 Uiso 1 1 calc R U . . .
C26 C 1.33503(16) 0.52290(12) 0.75318(8) 0.0322(3) Uani 1 1 d . . . . .
H26 H 1.434031 0.509836 0.771475 0.039 Uiso 1 1 calc R U . . .
C27 C 1.28350(15) 0.51427(11) 0.68239(8) 0.0306(3) Uani 1 1 d . . . . .
H27 H 1.345806 0.497074 0.651396 0.037 Uiso 1 1 calc R U . . .
C28 C 1.13786(15) 0.53168(10) 0.65870(7) 0.0250(3) Uani 1 1 d . . . . .
C31 C 0.79142(14) 0.47804(10) 0.67480(7) 0.0234(3) Uani 1 1 d . . . . .
C32 C 0.67874(16) 0.43998(12) 0.62493(8) 0.0313(3) Uani 1 1 d . . . . .
H32 H 0.663756 0.465257 0.578866 0.038 Uiso 1 1 calc R U . . .
C33 C 0.58812(18) 0.36559(13) 0.64175(9) 0.0394(4) Uani 1 1 d . . . . .
H33 H 0.511192 0.341322 0.607265 0.047 Uiso 1 1 calc R U . . .
C34 C 0.60898(18) 0.32659(13) 0.70824(10) 0.0404(4) Uani 1 1 d . . . . .
H34 H 0.546595 0.276073 0.719679 0.048 Uiso 1 1 calc R U . . .
C35 C 0.72156(17) 0.36208(13) 0.75764(9) 0.0391(4) Uani 1 1 d . . . . .
H35 H 0.737666 0.335233 0.803287 0.047 Uiso 1 1 calc R U . . .
C36 C 0.81149(15) 0.43676(11) 0.74113(8) 0.0304(3) Uani 1 1 d . . . . .
H36 H 0.888523 0.460279 0.775856 0.036 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 C1 1.303(3) . ?
F2 C1 1.316(3) . ?
F3 C1 1.310(3) . ?
F4 C2 1.328(2) . ?
F5 C2 1.338(2) . ?
F6 C3 1.3424(18) . ?
F7 C3 1.3464(17) . ?
F8 C4 1.3637(17) . ?
F9 C4 1.3500(18) . ?
O1 C21 1.2316(17) . ?
N1 C21 1.3491(18) . ?
N1 C28 1.4004(18) . ?
C1 C2 1.540(3) . ?
C2 C3 1.551(2) . ?
C3 C4 1.544(2) . ?
C4 C5 1.508(2) . ?
C5 C6 1.5510(18) . ?
C6 C11 1.5366(18) . ?
C6 C7 1.5403(19) . ?
C6 C22 1.6136(19) . ?
C11 C12 1.394(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.386(2) . ?
C13 C14 1.380(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.391(2) . ?
C21 C22 1.5602(17) . ?
C22 C23 1.5328(18) . ?
C22 C31 1.5454(18) . ?
C23 C24 1.391(2) . ?
C23 C28 1.3956(19) . ?
C24 C25 1.393(2) . ?
C25 C26 1.389(2) . ?
C26 C27 1.386(2) . ?
C27 C28 1.382(2) . ?
C31 C36 1.393(2) . ?
C31 C32 1.396(2) . ?
C32 C33 1.391(2) . ?
C33 C34 1.384(3) . ?
C34 C35 1.378(3) . ?
C35 C36 1.387(2) . ?

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
C21 N1 C28 111.90(11) . . ?
F1 C1 F3 109.9(2) . . ?
F1 C1 F2 107.3(2) . . ?
F3 C1 F2 107.18(19) . . ?
F1 C1 C2 111.32(19) . . ?
F3 C1 C2 110.19(18) . . ?
F2 C1 C2 110.83(16) . . ?
F4 C2 F5 108.87(17) . . ?
F4 C2 C1 107.18(16) . . ?
F5 C2 C1 107.02(14) . . ?
F4 C2 C3 109.88(13) . . ?
F5 C2 C3 108.32(15) . . ?
C1 C2 C3 115.40(16) . . ?
F6 C3 F7 107.04(13) . . ?
F6 C3 C4 108.79(12) . . ?
F7 C3 C4 108.67(11) . . ?
F6 C3 C2 107.76(13) . . ?
F7 C3 C2 108.57(12) . . ?
C4 C3 C2 115.69(13) . . ?
F9 C4 F8 106.87(13) . . ?
F9 C4 C5 112.83(12) . . ?
F8 C4 C5 111.62(12) . . ?
F9 C4 C3 106.79(12) . . ?
F8 C4 C3 105.81(11) . . ?
C5 C4 C3 112.46(12) . . ?
C4 C5 C6 116.76(12) . . ?
C11 C6 C7 111.91(11) . . ?
C11 C6 C5 110.93(11) . . ?
C7 C6 C5 109.79(11) . . ?
C11 C6 C22 109.06(10) . . ?
C7 C6 C22 106.66(11) . . ?
C5 C6 C22 108.35(10) . . ?
C12 C11 C16 117.20(13) . . ?
C12 C11 C6 121.44(13) . . ?
C16 C11 C6 121.32(12) . . ?
C13 C12 C11 121.37(16) . . ?
C14 C13 C12 120.80(16) . . ?
C13 C14 C15 118.83(15) . . ?
C14 C15 C16 120.52(16) . . ?
C15 C16 C11 121.24(15) . . ?
O1 C21 N1 123.88(12) . . ?
O1 C21 C22 127.29(12) . . ?
N1 C21 C22 108.83(11) . . ?
C23 C22 C31 111.74(11) . . ?
C23 C22 C21 100.48(10) . . ?
C31 C22 C21 107.94(10) . . ?
C23 C22 C6 112.25(11) . . ?
C31 C22 C6 113.83(10) . . ?
C21 C22 C6 109.66(11) . . ?
C24 C23 C28 118.04(12) . . ?
C24 C23 C22 133.12(12) . . ?
C28 C23 C22 108.79(11) . . ?
C23 C24 C25 119.32(13) . . ?
C26 C25 C24 121.12(14) . . ?
C27 C26 C25 120.57(14) . . ?
C28 C27 C26 117.37(13) . . ?
C27 C28 C23 123.53(13) . . ?
C27 C28 N1 126.63(13) . . ?
C23 C28 N1 109.83(12) . . ?
C36 C31 C32 117.42(13) . . ?
C36 C31 C22 120.65(12) . . ?
C32 C31 C22 121.92(12) . . ?
C33 C32 C31 120.93(15) . . ?
C34 C33 C32 120.62(15) . . ?
C35 C34 C33 119.06(15) . . ?
C34 C35 C36 120.43(16) . . ?
C35 C36 C31 121.51(15) . . ?

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
F1 C1 C2 F4 -168.28(19) . . . . ?
F3 C1 C2 F4 69.5(2) . . . . ?
F2 C1 C2 F4 -49.0(2) . . . . ?
F1 C1 C2 F5 75.1(2) . . . . ?
F3 C1 C2 F5 -47.2(3) . . . . ?
F2 C1 C2 F5 -165.6(2) . . . . ?
F1 C1 C2 C3 -45.5(2) . . . . ?
F3 C1 C2 C3 -167.79(18) . . . . ?
F2 C1 C2 C3 73.8(2) . . . . ?
F4 C2 C3 F6 -165.90(13) . . . . ?
F5 C2 C3 F6 -47.08(19) . . . . ?
C1 C2 C3 F6 72.82(19) . . . . ?
F4 C2 C3 F7 78.50(16) . . . . ?
F5 C2 C3 F7 -162.69(15) . . . . ?
C1 C2 C3 F7 -42.8(2) . . . . ?
F4 C2 C3 C4 -43.93(18) . . . . ?
F5 C2 C3 C4 74.89(19) . . . . ?
C1 C2 C3 C4 -165.21(15) . . . . ?
F6 C3 C4 F9 -168.15(12) . . . . ?
F7 C3 C4 F9 -51.94(15) . . . . ?
C2 C3 C4 F9 70.44(15) . . . . ?
F6 C3 C4 F8 78.24(16) . . . . ?
F7 C3 C4 F8 -165.55(12) . . . . ?
C2 C3 C4 F8 -43.17(17) . . . . ?
F6 C3 C4 C5 -43.87(16) . . . . ?
F7 C3 C4 C5 72.34(15) . . . . ?
C2 C3 C4 C5 -165.28(12) . . . . ?
F9 C4 C5 C6 -47.31(17) . . . . ?
F8 C4 C5 C6 73.06(16) . . . . ?
C3 C4 C5 C6 -168.18(11) . . . . ?
C4 C5 C6 C11 73.00(15) . . . . ?
C4 C5 C6 C7 -51.21(15) . . . . ?
C4 C5 C6 C22 -167.32(11) . . . . ?
C7 C6 C11 C12 -13.62(18) . . . . ?
C5 C6 C11 C12 -136.61(13) . . . . ?
C22 C6 C11 C12 104.14(14) . . . . ?
C7 C6 C11 C16 168.99(12) . . . . ?
C5 C6 C11 C16 46.00(17) . . . . ?
C22 C6 C11 C16 -73.25(15) . . . . ?
C16 C11 C12 C13 1.5(2) . . . . ?
C6 C11 C12 C13 -175.97(14) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C12 C13 C14 C15 -1.1(2) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C14 C15 C16 C11 0.7(2) . . . . ?
C12 C11 C16 C15 -1.8(2) . . . . ?
C6 C11 C16 C15 175.68(13) . . . . ?
C28 N1 C21 O1 178.15(14) . . . . ?
C28 N1 C21 C22 -2.44(16) . . . . ?
O1 C21 C22 C23 -176.86(14) . . . . ?
N1 C21 C22 C23 3.77(14) . . . . ?
O1 C21 C22 C31 66.02(18) . . . . ?
N1 C21 C22 C31 -113.36(12) . . . . ?
O1 C21 C22 C6 -58.50(18) . . . . ?
N1 C21 C22 C6 122.13(12) . . . . ?
C11 C6 C22 C23 -61.38(13) . . . . ?
C7 C6 C22 C23 59.64(14) . . . . ?
C5 C6 C22 C23 177.77(10) . . . . ?
C11 C6 C22 C31 66.81(13) . . . . ?
C7 C6 C22 C31 -172.17(11) . . . . ?
C5 C6 C22 C31 -54.04(14) . . . . ?
C11 C6 C22 C21 -172.17(11) . . . . ?
C7 C6 C22 C21 -51.15(13) . . . . ?
C5 C6 C22 C21 66.98(13) . . . . ?
C31 C22 C23 C24 -67.21(19) . . . . ?
C21 C22 C23 C24 178.51(15) . . . . ?
C6 C22 C23 C24 62.07(19) . . . . ?
C31 C22 C23 C28 110.43(12) . . . . ?
C21 C22 C23 C28 -3.85(14) . . . . ?
C6 C22 C23 C28 -120.29(12) . . . . ?
C28 C23 C24 C25 -1.4(2) . . . . ?
C22 C23 C24 C25 176.08(14) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C27 1.7(2) . . . . ?
C25 C26 C27 C28 -1.6(2) . . . . ?
C26 C27 C28 C23 -0.1(2) . . . . ?
C26 C27 C28 N1 -179.20(14) . . . . ?
C24 C23 C28 C27 1.5(2) . . . . ?
C22 C23 C28 C27 -176.51(13) . . . . ?
C24 C23 C28 N1 -179.19(12) . . . . ?
C22 C23 C28 N1 2.76(15) . . . . ?
C21 N1 C28 C27 179.07(14) . . . . ?
C21 N1 C28 C23 -0.18(17) . . . . ?
C23 C22 C31 C36 31.30(17) . . . . ?
C21 C22 C31 C36 140.87(13) . . . . ?
C6 C22 C31 C36 -97.15(14) . . . . ?
C23 C22 C31 C32 -149.99(13) . . . . ?
C21 C22 C31 C32 -40.42(16) . . . . ?
C6 C22 C31 C32 81.56(15) . . . . ?
C36 C31 C32 C33 1.7(2) . . . . ?
C22 C31 C32 C33 -177.08(13) . . . . ?
C31 C32 C33 C34 -0.9(2) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C34 C35 C36 C31 0.0(2) . . . . ?
C32 C31 C36 C35 -1.2(2) . . . . ?
C22 C31 C36 C35 177.53(13) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_zhk009
_database_code_depnum_ccdc_archive 'CCDC 2096414'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-07-14 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H23 Cl F9 N O2)'
_chemical_formula_sum            'C60 H46 Cl2 F18 N2 O4'
_chemical_formula_weight         1271.89

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'

_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                   12.6563(9)
_cell_length_b                   14.4425(11)
_cell_length_c                   16.7878(12)
_cell_angle_alpha                114.164(2)
_cell_angle_beta                 91.725(2)
_cell_angle_gamma                103.585(2)
_cell_volume                     2693.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.235
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9220
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43802
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9906
_reflns_number_gt                7986
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0395P)²+2.7195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9906
_refine_ls_number_parameters     783
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Cl1A Cl 1.08510(5) 1.20212(5) 0.59381(4) 0.03490(16) Uani 1 1 d . . . . .
F1A F 0.33276(11) 0.89812(13) 0.31034(9) 0.0370(4) Uani 1 1 d . . . . .
F2A F 0.39089(12) 0.78024(11) 0.20524(10) 0.0363(4) Uani 1 1 d . . . . .
F3A F 0.29250(11) 0.98232(10) 0.19406(9) 0.0312(3) Uani 1 1 d . . . . .
F4A F 0.34040(12) 0.85520(12) 0.09049(9) 0.0342(3) Uani 1 1 d . . . . .
F5A F 0.12927(12) 0.82938(12) 0.08418(10) 0.0399(4) Uani 1 1 d . . . . .
F6A F 0.18330(12) 0.70980(11) 0.10876(10) 0.0397(4) Uani 1 1 d . . . . .
F7A F 0.00347(13) 0.77288(16) 0.18093(13) 0.0595(5) Uani 1 1 d . . . . .
F8A F 0.11219(15) 0.92395(14) 0.26596(13) 0.0598(5) Uani 1 1 d . . . . .
F9A F 0.13296(13) 0.78365(14) 0.27120(11) 0.0489(4) Uani 1 1 d . . . . .
O1A O 0.55282(13) 1.18836(12) 0.39252(10) 0.0235(4) Uani 1 1 d . . . . .
O2A O 0.91622(16) 1.06525(16) 0.10047(12) 0.0411(5) Uani 1 1 d . . . . .
N1A N 0.71969(16) 1.22639(15) 0.47000(12) 0.0221(4) Uani 1 1 d D . . . .
H1NA H 0.713(2) 1.2844(16) 0.5139(14) 0.034(7) Uiso 1 1 d D . . . .
C1A C 0.63978(18) 1.16727(17) 0.40064(14) 0.0187(5) Uani 1 1 d . . . . .
C2A C 0.68001(17) 1.07197(16) 0.33542(14) 0.0165(4) Uani 1 1 d . . . . .
C3A C 0.78432(17) 1.08507(17) 0.39249(14) 0.0167(4) Uani 1 1 d . . . . .
C4A C 0.80443(18) 1.17961(17) 0.46856(14) 0.0190(5) Uani 1 1 d . . . . .
C5A C 0.89509(19) 1.21788(18) 0.53188(15) 0.0232(5) Uani 1 1 d . . . . .
H5A H 0.906720 1.282612 0.582965 0.028 Uiso 1 1 calc R U . . .
C6A C 0.96820(18) 1.15682(18) 0.51693(15) 0.0219(5) Uani 1 1 d . . . . .
C7A C 0.95104(18) 1.06162(17) 0.44337(15) 0.0201(5) Uani 1 1 d . . . . .
H7A H 1.002354 1.021097 0.435607 0.024 Uiso 1 1 calc R U . . .
C8A C 0.85856(18) 1.02541(17) 0.38085(14) 0.0184(5) Uani 1 1 d . . . . .
H8A H 0.846384 0.960015 0.330363 0.022 Uiso 1 1 calc R U . . .
C11A C 0.71077(18) 1.09500(16) 0.25524(14) 0.0179(5) Uani 1 1 d . . . . .
C12A C 0.64647(19) 1.13843(18) 0.21955(15) 0.0229(5) Uani 1 1 d . . . . .
H12A H 0.583943 1.156194 0.245169 0.028 Uiso 1 1 calc R U . . .
C13A C 0.6739(2) 1.15586(19) 0.14609(16) 0.0279(5) Uani 1 1 d . . . . .
H13A H 0.629634 1.185766 0.122269 0.033 Uiso 1 1 calc R U . . .
C14A C 0.7638(2) 1.13071(19) 0.10734(16) 0.0280(5) Uani 1 1 d . . . . .
H14A H 0.781204 1.142537 0.057035 0.034 Uiso 1 1 calc R U . . .
C15A C 0.8285(2) 1.08781(19) 0.14294(16) 0.0262(5) Uani 1 1 d . . . . .
C16A C 0.80313(19) 1.07138(18) 0.21681(15) 0.0215(5) Uani 1 1 d . . . . .
H16A H 0.849167 1.043704 0.241554 0.026 Uiso 1 1 calc R U . . .
C17A C 0.9796(3) 1.0113(3) 0.1280(2) 0.0530(9) Uani 1 1 d . . . . .
H17A H 1.039338 1.000323 0.092368 0.079 Uiso 1 1 calc R U . . .
H17B H 1.010535 1.053643 0.190317 0.079 Uiso 1 1 calc R U . . .
H17C H 0.932591 0.942976 0.120282 0.079 Uiso 1 1 calc R U . . .
C21A C 0.58879(17) 0.96252(17) 0.31162(14) 0.0173(4) Uani 1 1 d . . . . .
C22A C 0.55692(19) 0.96380(17) 0.40101(14) 0.0201(5) Uani 1 1 d . . . . .
H22A H 0.618166 1.012867 0.448459 0.024 Uiso 1 1 calc R U . . .
H22B H 0.491980 0.991746 0.413794 0.024 Uiso 1 1 calc R U . . .
C23A C 0.5310(2) 0.85655(18) 0.40354(15) 0.0247(5) Uani 1 1 d . . . . .
H23A H 0.511499 0.863496 0.462012 0.030 Uiso 1 1 calc R U . . .
H23B H 0.467853 0.806959 0.358128 0.030 Uiso 1 1 calc R U . . .
C24A C 0.6311(2) 0.81520(19) 0.38615(15) 0.0248(5) Uani 1 1 d . . . . .
H24A H 0.693741 0.864491 0.432224 0.030 Uiso 1 1 calc R U . . .
H24B H 0.616183 0.745944 0.388393 0.030 Uiso 1 1 calc R U . . .
C25A C 0.66005(18) 0.80372(17) 0.29658(14) 0.0195(5) Uani 1 1 d . . . . .
C26A C 0.63560(17) 0.86921(16) 0.25999(14) 0.0170(4) Uani 1 1 d . . . . .
C27A C 0.65692(18) 0.84879(17) 0.17430(14) 0.0210(5) Uani 1 1 d . . . . .
H27A H 0.637169 0.889914 0.147359 0.025 Uiso 1 1 calc R U . . .
C28A C 0.70603(19) 0.77040(19) 0.12713(16) 0.0266(5) Uani 1 1 d . . . . .
H28A H 0.721216 0.759517 0.069370 0.032 Uiso 1 1 calc R U . . .
C29A C 0.73281(19) 0.70811(19) 0.16457(16) 0.0269(5) Uani 1 1 d . . . . .
H29A H 0.767969 0.655184 0.133401 0.032 Uiso 1 1 calc R U . . .
C30A C 0.70778(18) 0.72385(18) 0.24787(16) 0.0239(5) Uani 1 1 d . . . . .
H30A H 0.723447 0.679210 0.272644 0.029 Uiso 1 1 calc R U . . .
C31A C 0.48952(18) 0.96196(17) 0.25448(14) 0.0195(5) Uani 1 1 d . . . . .
H31A H 0.475473 1.032077 0.283367 0.023 Uiso 1 1 calc R U . . .
H31B H 0.512568 0.954914 0.196900 0.023 Uiso 1 1 calc R U . . .
C32A C 0.38205(18) 0.88047(18) 0.23606(15) 0.0221(5) Uani 1 1 d . . . . .
C33A C 0.29935(19) 0.88251(18) 0.16808(15) 0.0230(5) Uani 1 1 d . . . . .
C34A C 0.1803(2) 0.81059(18) 0.14548(16) 0.0268(5) Uani 1 1 d . . . . .
C35A C 0.1065(2) 0.8237(2) 0.21843(19) 0.0372(6) Uani 1 1 d . . . . .
Cl1B Cl 0.85901(5) 0.54558(5) 0.43043(4) 0.03446(16) Uani 1 1 d . . . . .
F1B F 0.20295(12) 0.36182(12) 0.04460(9) 0.0361(4) Uani 1 1 d . . . . .
F2B F 0.21166(11) 0.52749(12) 0.11928(10) 0.0328(3) Uani 1 1 d . . . . .
F3B F 0.00710(12) 0.30329(11) 0.09275(11) 0.0383(4) Uani 1 1 d . . . . .
F4B F 0.01960(12) 0.40262(12) 0.02288(9) 0.0368(4) Uani 1 1 d . . . . .
F5B F -0.00799(16) 0.45287(19) 0.24066(12) 0.0685(6) Uani 1 1 d . . . . .
F6B F 0.04209(15) 0.57324(13) 0.19574(15) 0.0709(6) Uani 1 1 d . . . . .
F7B F -0.18915(15) 0.36306(16) 0.10831(19) 0.0857(8) Uani 1 1 d . . . . .
F8B F -0.17322(14) 0.51866(15) 0.20857(12) 0.0531(5) Uani 1 1 d . . . . .
F9B F -0.13961(17) 0.49479(19) 0.07965(13) 0.0706(6) Uani 1 1 d . . . . .
O1B O 0.28497(12) 0.57822(12) 0.39641(10) 0.0225(4) Uani 1 1 d . . . . .
O2B O 0.02375(13) 0.25050(13) 0.36885(12) 0.0305(4) Uani 1 1 d . . . . .
N1B N 0.46572(15) 0.59700(15) 0.43723(12) 0.0199(4) Uani 1 1 d D . . . .
H1NB H 0.476(2) 0.6560(15) 0.4848(13) 0.027(7) Uiso 1 1 d D . . . .
C1B C 0.36747(18) 0.54569(16) 0.38545(14) 0.0180(5) Uani 1 1 d . . . . .
C2B C 0.37616(18) 0.43983(16) 0.31181(14) 0.0175(5) Uani 1 1 d . . . . .
C3B C 0.49829(18) 0.45089(17) 0.32994(14) 0.0180(5) Uani 1 1 d . . . . .
C4B C 0.54615(18) 0.54360(17) 0.40505(14) 0.0179(5) Uani 1 1 d . . . . .
C5B C 0.65641(18) 0.57626(18) 0.43802(14) 0.0212(5) Uani 1 1 d . . . . .
H5B H 0.687602 0.640789 0.488467 0.025 Uiso 1 1 calc R U . . .
C6B C 0.71914(18) 0.50938(19) 0.39322(15) 0.0222(5) Uani 1 1 d . . . . .
C7B C 0.67503(19) 0.41575(18) 0.31948(15) 0.0225(5) Uani 1 1 d . . . . .
H7B H 0.720310 0.371708 0.290745 0.027 Uiso 1 1 calc R U . . .
C8B C 0.56401(18) 0.38634(18) 0.28758(15) 0.0209(5) Uani 1 1 d . . . . .
H8BA H 0.533129 0.322080 0.236800 0.025 Uiso 1 1 calc R U . . .
C11B C 0.30565(18) 0.34982(17) 0.33087(13) 0.0181(5) Uani 1 1 d . . . . .
C12B C 0.19611(18) 0.34541(17) 0.34406(14) 0.0195(5) Uani 1 1 d . . . . .
H12B H 0.165690 0.399429 0.343641 0.023 Uiso 1 1 calc R U . . .
C13B C 0.13195(19) 0.26267(18) 0.35772(15) 0.0231(5) Uani 1 1 d . . . . .
C14B C 0.1765(2) 0.18542(18) 0.36248(16) 0.0264(5) Uani 1 1 d . . . . .
H14B H 0.132622 0.129048 0.372377 0.032 Uiso 1 1 calc R U . . .
C15B C 0.2852(2) 0.19207(18) 0.35262(15) 0.0250(5) Uani 1 1 d . . . . .
H15A H 0.316523 0.140235 0.356764 0.030 Uiso 1 1 calc R U . . .
C16B C 0.34988(19) 0.27272(17) 0.33678(14) 0.0218(5) Uani 1 1 d . . . . .
H16B H 0.424641 0.275536 0.329926 0.026 Uiso 1 1 calc R U . . .
C17B C -0.0291(2) 0.3225(2) 0.35805(19) 0.0353(6) Uani 1 1 d . . . . .
H17D H -0.105775 0.305055 0.367766 0.053 Uiso 1 1 calc R U . . .
H17E H 0.008722 0.394460 0.400835 0.053 Uiso 1 1 calc R U . . .
H17F H -0.026508 0.317290 0.298124 0.053 Uiso 1 1 calc R U . . .
C21B C 0.34474(17) 0.43575(17) 0.21595(14) 0.0175(5) Uani 1 1 d . . . . .
C22B C 0.41384(19) 0.54128(18) 0.21764(15) 0.0217(5) Uani 1 1 d . . . . .
H22C H 0.368741 0.592057 0.234180 0.026 Uiso 1 1 calc R U . . .
H22D H 0.478223 0.570750 0.264081 0.026 Uiso 1 1 calc R U . . .
C23B C 0.4543(2) 0.5318(2) 0.13079(16) 0.0272(5) Uani 1 1 d . . . . .
H23C H 0.391033 0.506279 0.084054 0.033 Uiso 1 1 calc R U . . .
H23D H 0.498323 0.601526 0.137254 0.033 Uiso 1 1 calc R U . . .
C24B C 0.5242(2) 0.4546(2) 0.10583(16) 0.0303(6) Uani 1 1 d . . . . .
H24C H 0.550209 0.446579 0.048937 0.036 Uiso 1 1 calc R U . . .
H24D H 0.589386 0.482269 0.151327 0.036 Uiso 1 1 calc R U . . .
C25B C 0.45910(19) 0.34908(19) 0.09794(14) 0.0248(5) Uani 1 1 d . . . . .
C26B C 0.37171(18) 0.33869(18) 0.14589(14) 0.0201(5) Uani 1 1 d . . . . .
C27B C 0.3107(2) 0.23758(18) 0.13067(15) 0.0240(5) Uani 1 1 d . . . . .
H27B H 0.249091 0.229801 0.160667 0.029 Uiso 1 1 calc R U . . .
C28B C 0.3374(2) 0.1482(2) 0.07300(16) 0.0320(6) Uani 1 1 d . . . . .
H28B H 0.295087 0.080179 0.064141 0.038 Uiso 1 1 calc R U . . .
C29B C 0.4264(2) 0.1589(2) 0.02841(16) 0.0358(7) Uani 1 1 d . . . . .
H29B H 0.447002 0.098357 -0.009873 0.043 Uiso 1 1 calc R U . . .
C30B C 0.4849(2) 0.2579(2) 0.03989(16) 0.0334(6) Uani 1 1 d . . . . .
H30B H 0.544357 0.264493 0.007567 0.040 Uiso 1 1 calc R U . . .
C31B C 0.21970(18) 0.42688(17) 0.20137(14) 0.0186(5) Uani 1 1 d . . . . .
H31C H 0.178344 0.359608 0.201449 0.022 Uiso 1 1 calc R U . . .
H31D H 0.203699 0.484536 0.252754 0.022 Uiso 1 1 calc R U . . .
C32B C 0.17500(19) 0.43109(18) 0.11890(15) 0.0230(5) Uani 1 1 d . . . . .
C33B C 0.04771(19) 0.40198(18) 0.10060(15) 0.0241(5) Uani 1 1 d . . . . .
C34B C -0.0105(2) 0.4736(2) 0.16969(17) 0.0312(6) Uani 1 1 d . . . . .
C35B C -0.1315(2) 0.4599(2) 0.1408(2) 0.0401(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1A C6A 1.738(2) . ?
F1A C32A 1.368(3) . ?
F2A C32A 1.357(3) . ?
F3A C33A 1.350(3) . ?
F4A C33A 1.356(3) . ?
F5A C34A 1.349(3) . ?
F6A C34A 1.339(3) . ?
F7A C35A 1.326(3) . ?
F8A C35A 1.318(3) . ?
F9A C35A 1.314(3) . ?
O1A C1A 1.227(3) . ?
O2A C15A 1.369(3) . ?
O2A C17A 1.425(3) . ?
N1A C1A 1.348(3) . ?
N1A C4A 1.391(3) . ?
N1A H1NA 0.884(17) . ?
C1A C2A 1.575(3) . ?
C2A C3A 1.535(3) . ?
C2A C11A 1.553(3) . ?
C2A C21A 1.609(3) . ?
C3A C8A 1.385(3) . ?
C3A C4A 1.396(3) . ?
C4A C5A 1.378(3) . ?
C5A C6A 1.383(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.384(3) . ?
C7A C8A 1.391(3) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C11A C12A 1.390(3) . ?
C11A C16A 1.397(3) . ?
C12A C13A 1.394(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.376(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.387(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.388(3) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C21A C26A 1.539(3) . ?
C21A C31A 1.554(3) . ?
C21A C22A 1.560(3) . ?
C22A C23A 1.525(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.511(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.510(3) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C30A 1.396(3) . ?
C25A C26A 1.403(3) . ?
C26A C27A 1.394(3) . ?
C27A C28A 1.386(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.383(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.381(3) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.502(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.539(3) . ?
C33A C34A 1.550(3) . ?
C34A C35A 1.540(4) . ?
Cl1B C6B 1.740(2) . ?
F1B C32B 1.361(3) . ?
F2B C32B 1.357(3) . ?
F3B C33B 1.346(3) . ?
F4B C33B 1.346(3) . ?
F5B C34B 1.343(3) . ?
F6B C34B 1.312(3) . ?
F7B C35B 1.288(3) . ?
F8B C35B 1.323(3) . ?
F9B C35B 1.327(3) . ?
O1B C1B 1.231(3) . ?
O2B C13B 1.368(3) . ?
O2B C17B 1.426(3) . ?
N1B C1B 1.351(3) . ?
N1B C4B 1.408(3) . ?
N1B H1NB 0.875(17) . ?
C1B C2B 1.555(3) . ?
C2B C3B 1.524(3) . ?
C2B C11B 1.550(3) . ?
C2B C21B 1.620(3) . ?
C3B C8B 1.387(3) . ?
C3B C4B 1.393(3) . ?
C4B C5B 1.381(3) . ?
C5B C6B 1.389(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.381(3) . ?
C7B C8B 1.389(3) . ?
C7B H7B 0.9500 . ?
C8B H8BA 0.9500 . ?
C11B C16B 1.394(3) . ?
C11B C12B 1.401(3) . ?
C12B C13B 1.385(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.391(3) . ?
C14B C15B 1.377(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.384(3) . ?
C15B H15A 0.9500 . ?
C16B H16B 0.9500 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21B C26B 1.537(3) . ?
C21B C22B 1.557(3) . ?
C21B C31B 1.561(3) . ?
C22B C23B 1.524(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.518(3) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.502(4) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C30B 1.400(3) . ?
C25B C26B 1.403(3) . ?
C26B C27B 1.395(3) . ?
C27B C28B 1.386(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.384(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.378(4) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.509(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.553(3) . ?
C33B C34B 1.545(3) . ?
C34B C35B 1.534(4) . ?

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
C15A O2A C17A 118.00(19) . . ?
C1A N1A C4A 112.53(18) . . ?
C1A N1A H1NA 122.0(18) . . ?
C4A N1A H1NA 125.1(18) . . ?
O1A C1A N1A 123.7(2) . . ?
O1A C1A C2A 128.3(2) . . ?
N1A C1A C2A 108.00(17) . . ?
C3A C2A C11A 110.06(17) . . ?
C3A C2A C1A 100.01(16) . . ?
C11A C2A C1A 107.22(16) . . ?
C3A C2A C21A 113.00(17) . . ?
C11A C2A C21A 115.14(17) . . ?
C1A C2A C21A 110.21(16) . . ?
C8A C3A C4A 118.1(2) . . ?
C8A C3A C2A 133.0(2) . . ?
C4A C3A C2A 108.80(18) . . ?
C5A C4A N1A 126.5(2) . . ?
C5A C4A C3A 123.7(2) . . ?
N1A C4A C3A 109.81(19) . . ?
C4A C5A C6A 116.3(2) . . ?
C4A C5A H5A 121.8 . . ?
C6A C5A H5A 121.8 . . ?
C5A C6A C7A 122.2(2) . . ?
C5A C6A Cl1A 118.32(18) . . ?
C7A C6A Cl1A 119.44(17) . . ?
C6A C7A C8A 119.9(2) . . ?
C6A C7A H7A 120.1 . . ?
C8A C7A H7A 120.1 . . ?
C3A C8A C7A 119.7(2) . . ?
C3A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C12A C11A C16A 118.6(2) . . ?
C12A C11A C2A 120.81(19) . . ?
C16A C11A C2A 120.61(18) . . ?
C11A C12A C13A 119.9(2) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C14A C13A C12A 121.5(2) . . ?
C14A C13A H13A 119.3 . . ?
C12A C13A H13A 119.3 . . ?
C13A C14A C15A 118.9(2) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
O2A C15A C14A 115.1(2) . . ?
O2A C15A C16A 124.6(2) . . ?
C14A C15A C16A 120.3(2) . . ?
C15A C16A C11A 120.9(2) . . ?
C15A C16A H16A 119.6 . . ?
C11A C16A H16A 119.6 . . ?
O2A C17A H17A 109.5 . . ?
O2A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
O2A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C26A C21A C31A 110.73(17) . . ?
C26A C21A C22A 111.97(17) . . ?
C31A C21A C22A 111.07(17) . . ?
C26A C21A C2A 109.89(16) . . ?
C31A C21A C2A 106.43(16) . . ?
C22A C21A C2A 106.52(17) . . ?
C23A C22A C21A 114.57(17) . . ?
C23A C22A H22A 108.6 . . ?
C21A C22A H22A 108.6 . . ?
C23A C22A H22B 108.6 . . ?
C21A C22A H22B 108.6 . . ?
H22A C22A H22B 107.6 . . ?
C24A C23A C22A 108.53(19) . . ?
C24A C23A H23A 110.0 . . ?
C22A C23A H23A 110.0 . . ?
C24A C23A H23B 110.0 . . ?
C22A C23A H23B 110.0 . . ?
H23A C23A H23B 108.4 . . ?
C25A C24A C23A 109.87(19) . . ?
C25A C24A H24A 109.7 . . ?
C23A C24A H24A 109.7 . . ?
C25A C24A H24B 109.7 . . ?
C23A C24A H24B 109.7 . . ?
H24A C24A H24B 108.2 . . ?
C30A C25A C26A 119.5(2) . . ?
C30A C25A C24A 119.4(2) . . ?
C26A C25A C24A 121.07(19) . . ?
C27A C26A C25A 117.87(19) . . ?
C27A C26A C21A 119.77(19) . . ?
C25A C26A C21A 122.35(19) . . ?
C28A C27A C26A 122.1(2) . . ?
C28A C27A H27A 119.0 . . ?
C26A C27A H27A 119.0 . . ?
C29A C28A C27A 119.7(2) . . ?
C29A C28A H28A 120.2 . . ?
C27A C28A H28A 120.2 . . ?
C30A C29A C28A 119.1(2) . . ?
C30A C29A H29A 120.4 . . ?
C28A C29A H29A 120.4 . . ?
C29A C30A C25A 121.7(2) . . ?
C29A C30A H30A 119.2 . . ?
C25A C30A H30A 119.2 . . ?
C32A C31A C21A 119.55(18) . . ?
C32A C31A H31A 107.4 . . ?
C21A C31A H31A 107.4 . . ?
C32A C31A H31B 107.4 . . ?
C21A C31A H31B 107.4 . . ?
H31A C31A H31B 107.0 . . ?
F2A C32A F1A 106.39(18) . . ?
F2A C32A C31A 113.94(18) . . ?
F1A C32A C31A 111.43(18) . . ?
F2A C32A C33A 106.93(18) . . ?
F1A C32A C33A 105.82(17) . . ?
C31A C32A C33A 111.83(19) . . ?
F3A C33A F4A 107.06(18) . . ?
F3A C33A C32A 108.79(18) . . ?
F4A C33A C32A 107.82(18) . . ?
F3A C33A C34A 107.10(18) . . ?
F4A C33A C34A 105.46(18) . . ?
C32A C33A C34A 119.9(2) . . ?
F6A C34A F5A 108.19(19) . . ?
F6A C34A C35A 107.8(2) . . ?
F5A C34A C35A 106.2(2) . . ?
F6A C34A C33A 108.74(19) . . ?
F5A C34A C33A 105.84(19) . . ?
C35A C34A C33A 119.7(2) . . ?
F9A C35A F8A 108.7(2) . . ?
F9A C35A F7A 107.7(2) . . ?
F8A C35A F7A 108.6(2) . . ?
F9A C35A C34A 111.9(2) . . ?
F8A C35A C34A 111.1(2) . . ?
F7A C35A C34A 108.6(2) . . ?
C13B O2B C17B 117.80(18) . . ?
C1B N1B C4B 111.73(18) . . ?
C1B N1B H1NB 122.7(17) . . ?
C4B N1B H1NB 125.5(17) . . ?
O1B C1B N1B 124.75(19) . . ?
O1B C1B C2B 126.3(2) . . ?
N1B C1B C2B 108.91(18) . . ?
C3B C2B C11B 111.09(17) . . ?
C3B C2B C1B 100.42(17) . . ?
C11B C2B C1B 107.27(16) . . ?
C3B C2B C21B 111.03(17) . . ?
C11B C2B C21B 116.12(17) . . ?
C1B C2B C21B 109.68(16) . . ?
C8B C3B C4B 118.4(2) . . ?
C8B C3B C2B 132.0(2) . . ?
C4B C3B C2B 109.57(18) . . ?
C5B C4B C3B 123.4(2) . . ?
C5B C4B N1B 127.4(2) . . ?
C3B C4B N1B 109.12(19) . . ?
C4B C5B C6B 116.2(2) . . ?
C4B C5B H5B 121.9 . . ?
C6B C5B H5B 121.9 . . ?
C7B C6B C5B 122.5(2) . . ?
C7B C6B Cl1B 118.61(17) . . ?
C5B C6B Cl1B 118.89(18) . . ?
C6B C7B C8B 119.6(2) . . ?
C6B C7B H7B 120.2 . . ?
C8B C7B H7B 120.2 . . ?
C3B C8B C7B 119.9(2) . . ?
C3B C8B H8BA 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C16B C11B C12B 118.5(2) . . ?
C16B C11B C2B 121.0(2) . . ?
C12B C11B C2B 120.43(18) . . ?
C13B C12B C11B 120.3(2) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
O2B C13B C12B 124.4(2) . . ?
O2B C13B C14B 115.0(2) . . ?
C12B C13B C14B 120.6(2) . . ?
C15B C14B C13B 118.8(2) . . ?
C15B C14B H14B 120.6 . . ?
C13B C14B H14B 120.6 . . ?
C14B C15B C16B 121.4(2) . . ?
C14B C15B H15A 119.3 . . ?
C16B C15B H15A 119.3 . . ?
C15B C16B C11B 120.2(2) . . ?
C15B C16B H16B 119.9 . . ?
C11B C16B H16B 119.9 . . ?
O2B C17B H17D 109.5 . . ?
O2B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
O2B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C26B C21B C22B 112.72(18) . . ?
C26B C21B C31B 110.46(18) . . ?
C22B C21B C31B 109.99(17) . . ?
C26B C21B C2B 107.87(16) . . ?
C22B C21B C2B 106.55(17) . . ?
C31B C21B C2B 109.09(16) . . ?
C23B C22B C21B 114.69(19) . . ?
C23B C22B H22C 108.6 . . ?
C21B C22B H22C 108.6 . . ?
C23B C22B H22D 108.6 . . ?
C21B C22B H22D 108.6 . . ?
H22C C22B H22D 107.6 . . ?
C24B C23B C22B 108.57(19) . . ?
C24B C23B H23C 110.0 . . ?
C22B C23B H23C 110.0 . . ?
C24B C23B H23D 110.0 . . ?
C22B C23B H23D 110.0 . . ?
H23C C23B H23D 108.4 . . ?
C25B C24B C23B 110.45(19) . . ?
C25B C24B H24C 109.6 . . ?
C23B C24B H24C 109.6 . . ?
C25B C24B H24D 109.6 . . ?
C23B C24B H24D 109.6 . . ?
H24C C24B H24D 108.1 . . ?
C30B C25B C26B 118.8(2) . . ?
C30B C25B C24B 119.2(2) . . ?
C26B C25B C24B 122.1(2) . . ?
C27B C26B C25B 118.6(2) . . ?
C27B C26B C21B 120.0(2) . . ?
C25B C26B C21B 121.4(2) . . ?
C28B C27B C26B 121.8(2) . . ?
C28B C27B H27B 119.1 . . ?
C26B C27B H27B 119.1 . . ?
C29B C28B C27B 119.4(3) . . ?
C29B C28B H28B 120.3 . . ?
C27B C28B H28B 120.3 . . ?
C30B C29B C28B 119.6(2) . . ?
C30B C29B H29B 120.2 . . ?
C28B C29B H29B 120.2 . . ?
C29B C30B C25B 121.7(2) . . ?
C29B C30B H30B 119.1 . . ?
C25B C30B H30B 119.1 . . ?
C32B C31B C21B 117.70(18) . . ?
C32B C31B H31C 107.9 . . ?
C21B C31B H31C 107.9 . . ?
C32B C31B H31D 107.9 . . ?
C21B C31B H31D 107.9 . . ?
H31C C31B H31D 107.2 . . ?
F2B C32B F1B 106.10(18) . . ?
F2B C32B C31B 112.98(19) . . ?
F1B C32B C31B 112.47(18) . . ?
F2B C32B C33B 106.00(17) . . ?
F1B C32B C33B 103.89(18) . . ?
C31B C32B C33B 114.59(19) . . ?
F3B C33B F4B 107.96(19) . . ?
F3B C33B C34B 107.43(19) . . ?
F4B C33B C34B 107.41(18) . . ?
F3B C33B C32B 108.54(18) . . ?
F4B C33B C32B 108.07(19) . . ?
C34B C33B C32B 117.1(2) . . ?
F6B C34B F5B 107.3(2) . . ?
F6B C34B C35B 107.8(2) . . ?
F5B C34B C35B 106.4(2) . . ?
F6B C34B C33B 110.5(2) . . ?
F5B C34B C33B 108.33(19) . . ?
C35B C34B C33B 116.1(2) . . ?
F7B C35B F8B 110.4(2) . . ?
F7B C35B F9B 107.6(3) . . ?
F8B C35B F9B 106.3(2) . . ?
F7B C35B C34B 112.8(2) . . ?
F8B C35B C34B 109.4(2) . . ?
F9B C35B C34B 110.1(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
C4A N1A C1A O1A 173.2(2) . . . . ?
C4A N1A C1A C2A -7.5(3) . . . . ?
O1A C1A C2A C3A -171.8(2) . . . . ?
N1A C1A C2A C3A 9.0(2) . . . . ?
O1A C1A C2A C11A 73.4(3) . . . . ?
N1A C1A C2A C11A -105.7(2) . . . . ?
O1A C1A C2A C21A -52.6(3) . . . . ?
N1A C1A C2A C21A 128.24(19) . . . . ?
C11A C2A C3A C8A -72.6(3) . . . . ?
C1A C2A C3A C8A 174.8(2) . . . . ?
C21A C2A C3A C8A 57.7(3) . . . . ?
C11A C2A C3A C4A 104.9(2) . . . . ?
C1A C2A C3A C4A -7.7(2) . . . . ?
C21A C2A C3A C4A -124.81(19) . . . . ?
C1A N1A C4A C5A -176.9(2) . . . . ?
C1A N1A C4A C3A 2.4(3) . . . . ?
C8A C3A C4A C5A 1.3(3) . . . . ?
C2A C3A C4A C5A -176.6(2) . . . . ?
C8A C3A C4A N1A -178.07(19) . . . . ?
C2A C3A C4A N1A 4.0(2) . . . . ?
N1A C4A C5A C6A 179.1(2) . . . . ?
C3A C4A C5A C6A -0.1(3) . . . . ?
C4A C5A C6A C7A -1.0(3) . . . . ?
C4A C5A C6A Cl1A 179.08(17) . . . . ?
C5A C6A C7A C8A 1.0(3) . . . . ?
Cl1A C6A C7A C8A -179.09(17) . . . . ?
C4A C3A C8A C7A -1.3(3) . . . . ?
C2A C3A C8A C7A 176.0(2) . . . . ?
C6A C7A C8A C3A 0.2(3) . . . . ?
C3A C2A C11A C12A -148.4(2) . . . . ?
C1A C2A C11A C12A -40.5(3) . . . . ?
C21A C2A C11A C12A 82.5(2) . . . . ?
C3A C2A C11A C16A 32.3(3) . . . . ?
C1A C2A C11A C16A 140.2(2) . . . . ?
C21A C2A C11A C16A -96.8(2) . . . . ?
C16A C11A C12A C13A 1.0(3) . . . . ?
C2A C11A C12A C13A -178.3(2) . . . . ?
C11A C12A C13A C14A 0.2(4) . . . . ?
C12A C13A C14A C15A -0.5(4) . . . . ?
C17A O2A C15A C14A -173.8(3) . . . . ?
C17A O2A C15A C16A 6.7(4) . . . . ?
C13A C14A C15A O2A -179.9(2) . . . . ?
C13A C14A C15A C16A -0.4(4) . . . . ?
O2A C15A C16A C11A -178.9(2) . . . . ?
C14A C15A C16A C11A 1.7(4) . . . . ?
C12A C11A C16A C15A -1.9(3) . . . . ?
C2A C11A C16A C15A 177.4(2) . . . . ?
C3A C2A C21A C26A -60.2(2) . . . . ?
C11A C2A C21A C26A 67.4(2) . . . . ?
C1A C2A C21A C26A -171.16(16) . . . . ?
C3A C2A C21A C31A 179.84(16) . . . . ?
C11A C2A C21A C31A -52.5(2) . . . . ?
C1A C2A C21A C31A 68.9(2) . . . . ?
C3A C2A C21A C22A 61.3(2) . . . . ?
C11A C2A C21A C22A -171.10(17) . . . . ?
C1A C2A C21A C22A -49.7(2) . . . . ?
C26A C21A C22A C23A -24.7(3) . . . . ?
C31A C21A C22A C23A 99.6(2) . . . . ?
C2A C21A C22A C23A -144.90(18) . . . . ?
C21A C22A C23A C24A 59.7(2) . . . . ?
C22A C23A C24A C25A -60.2(2) . . . . ?
C23A C24A C25A C30A -148.1(2) . . . . ?
C23A C24A C25A C26A 29.2(3) . . . . ?
C30A C25A C26A C27A 2.2(3) . . . . ?
C24A C25A C26A C27A -175.1(2) . . . . ?
C30A C25A C26A C21A -176.6(2) . . . . ?
C24A C25A C26A C21A 6.0(3) . . . . ?
C31A C21A C26A C27A 48.3(3) . . . . ?
C22A C21A C26A C27A 172.81(19) . . . . ?
C2A C21A C26A C27A -69.0(2) . . . . ?
C31A C21A C26A C25A -132.9(2) . . . . ?
C22A C21A C26A C25A -8.4(3) . . . . ?
C2A C21A C26A C25A 109.8(2) . . . . ?
C25A C26A C27A C28A -3.4(3) . . . . ?
C21A C26A C27A C28A 175.5(2) . . . . ?
C26A C27A C28A C29A 1.6(4) . . . . ?
C27A C28A C29A C30A 1.4(4) . . . . ?
C28A C29A C30A C25A -2.5(4) . . . . ?
C26A C25A C30A C29A 0.7(3) . . . . ?
C24A C25A C30A C29A 178.1(2) . . . . ?
C26A C21A C31A C32A 72.5(2) . . . . ?
C22A C21A C31A C32A -52.6(3) . . . . ?
C2A C21A C31A C32A -168.13(18) . . . . ?
C21A C31A C32A F2A -50.4(3) . . . . ?
C21A C31A C32A F1A 70.0(2) . . . . ?
C21A C31A C32A C33A -171.85(18) . . . . ?
F2A C32A C33A F3A -176.83(17) . . . . ?
F1A C32A C33A F3A 70.0(2) . . . . ?
C31A C32A C33A F3A -51.5(2) . . . . ?
F2A C32A C33A F4A -61.1(2) . . . . ?
F1A C32A C33A F4A -174.18(17) . . . . ?
C31A C32A C33A F4A 64.3(2) . . . . ?
F2A C32A C33A C34A 59.5(3) . . . . ?
F1A C32A C33A C34A -53.6(3) . . . . ?
C31A C32A C33A C34A -175.13(19) . . . . ?
F3A C33A C34A F6A 172.17(18) . . . . ?
F4A C33A C34A F6A 58.4(2) . . . . ?
C32A C33A C34A F6A -63.3(3) . . . . ?
F3A C33A C34A F5A 56.1(2) . . . . ?
F4A C33A C34A F5A -57.7(2) . . . . ?
C32A C33A C34A F5A -179.38(18) . . . . ?
F3A C33A C34A C35A -63.5(3) . . . . ?
F4A C33A C34A C35A -177.3(2) . . . . ?
C32A C33A C34A C35A 61.0(3) . . . . ?
F6A C34A C35A F9A 49.2(3) . . . . ?
F5A C34A C35A F9A 164.9(2) . . . . ?
C33A C34A C35A F9A -75.6(3) . . . . ?
F6A C34A C35A F8A 170.9(2) . . . . ?
F5A C34A C35A F8A -73.3(3) . . . . ?
C33A C34A C35A F8A 46.1(3) . . . . ?
F6A C34A C35A F7A -69.6(3) . . . . ?
F5A C34A C35A F7A 46.1(3) . . . . ?
C33A C34A C35A F7A 165.6(2) . . . . ?
C4B N1B C1B O1B -176.2(2) . . . . ?
C4B N1B C1B C2B 4.5(2) . . . . ?
O1B C1B C2B C3B 175.7(2) . . . . ?
N1B C1B C2B C3B -5.0(2) . . . . ?
O1B C1B C2B C11B -68.1(3) . . . . ?
N1B C1B C2B C11B 111.12(19) . . . . ?
O1B C1B C2B C21B 58.8(3) . . . . ?
N1B C1B C2B C21B -121.96(19) . . . . ?
C11B C2B C3B C8B 68.9(3) . . . . ?
C1B C2B C3B C8B -177.8(2) . . . . ?
C21B C2B C3B C8B -61.9(3) . . . . ?
C11B C2B C3B C4B -109.3(2) . . . . ?
C1B C2B C3B C4B 3.9(2) . . . . ?
C21B C2B C3B C4B 119.83(19) . . . . ?
C8B C3B C4B C5B 2.1(3) . . . . ?
C2B C3B C4B C5B -179.4(2) . . . . ?
C8B C3B C4B N1B 179.85(19) . . . . ?
C2B C3B C4B N1B -1.6(2) . . . . ?
C1B N1B C4B C5B 175.8(2) . . . . ?
C1B N1B C4B C3B -1.9(2) . . . . ?
C3B C4B C5B C6B -1.7(3) . . . . ?
N1B C4B C5B C6B -179.1(2) . . . . ?
C4B C5B C6B C7B 0.5(3) . . . . ?
C4B C5B C6B Cl1B 179.59(16) . . . . ?
C5B C6B C7B C8B 0.4(3) . . . . ?
Cl1B C6B C7B C8B -178.70(17) . . . . ?
C4B C3B C8B C7B -1.1(3) . . . . ?
C2B C3B C8B C7B -179.2(2) . . . . ?
C6B C7B C8B C3B -0.1(3) . . . . ?
C3B C2B C11B C16B -17.8(3) . . . . ?
C1B C2B C11B C16B -126.6(2) . . . . ?
C21B C2B C11B C16B 110.3(2) . . . . ?
C3B C2B C11B C12B 161.08(19) . . . . ?
C1B C2B C11B C12B 52.2(3) . . . . ?
C21B C2B C11B C12B -70.8(2) . . . . ?
C16B C11B C12B C13B -3.6(3) . . . . ?
C2B C11B C12B C13B 177.50(19) . . . . ?
C17B O2B C13B C12B 5.7(3) . . . . ?
C17B O2B C13B C14B -175.3(2) . . . . ?
C11B C12B C13B O2B -178.2(2) . . . . ?
C11B C12B C13B C14B 2.9(3) . . . . ?
O2B C13B C14B C15B -179.5(2) . . . . ?
C12B C13B C14B C15B -0.6(3) . . . . ?
C13B C14B C15B C16B -1.0(4) . . . . ?
C14B C15B C16B C11B 0.3(3) . . . . ?
C12B C11B C16B C15B 2.0(3) . . . . ?
C2B C11B C16B C15B -179.1(2) . . . . ?
C3B C2B C21B C26B 61.2(2) . . . . ?
C11B C2B C21B C26B -67.0(2) . . . . ?
C1B C2B C21B C26B 171.27(18) . . . . ?
C3B C2B C21B C22B -60.1(2) . . . . ?
C11B C2B C21B C22B 171.75(17) . . . . ?
C1B C2B C21B C22B 50.0(2) . . . . ?
C3B C2B C21B C31B -178.79(17) . . . . ?
C11B C2B C21B C31B 53.1(2) . . . . ?
C1B C2B C21B C31B -68.7(2) . . . . ?
C26B C21B C22B C23B 25.6(3) . . . . ?
C31B C21B C22B C23B -98.2(2) . . . . ?
C2B C21B C22B C23B 143.72(19) . . . . ?
C21B C22B C23B C24B -58.8(3) . . . . ?
C22B C23B C24B C25B 58.3(3) . . . . ?
C23B C24B C25B C30B 151.1(2) . . . . ?
C23B C24B C25B C26B -27.8(3) . . . . ?
C30B C25B C26B C27B -3.0(3) . . . . ?
C24B C25B C26B C27B 175.9(2) . . . . ?
C30B C25B C26B C21B 175.2(2) . . . . ?
C24B C25B C26B C21B -5.9(3) . . . . ?
C22B C21B C26B C27B -174.64(19) . . . . ?
C31B C21B C26B C27B -51.1(3) . . . . ?
C2B C21B C26B C27B 68.0(2) . . . . ?
C22B C21B C26B C25B 7.2(3) . . . . ?
C31B C21B C26B C25B 130.7(2) . . . . ?
C2B C21B C26B C25B -110.2(2) . . . . ?
C25B C26B C27B C28B 3.2(3) . . . . ?
C21B C26B C27B C28B -175.1(2) . . . . ?
C26B C27B C28B C29B -0.6(4) . . . . ?
C27B C28B C29B C30B -2.0(4) . . . . ?
C28B C29B C30B C25B 2.1(4) . . . . ?
C26B C25B C30B C29B 0.5(4) . . . . ?
C24B C25B C30B C29B -178.5(2) . . . . ?
C26B C21B C31B C32B -66.6(2) . . . . ?
C22B C21B C31B C32B 58.5(2) . . . . ?
C2B C21B C31B C32B 175.02(18) . . . . ?
C21B C31B C32B F2B -68.8(2) . . . . ?
C21B C31B C32B F1B 51.3(3) . . . . ?
C21B C31B C32B C33B 169.61(18) . . . . ?
F2B C32B C33B F3B 175.33(17) . . . . ?
F1B C32B C33B F3B 63.7(2) . . . . ?
C31B C32B C33B F3B -59.4(2) . . . . ?
F2B C32B C33B F4B 58.5(2) . . . . ?
F1B C32B C33B F4B -53.1(2) . . . . ?
C31B C32B C33B F4B -176.21(18) . . . . ?
F2B C32B C33B C34B -62.9(2) . . . . ?
F1B C32B C33B C34B -174.49(19) . . . . ?
C31B C32B C33B C34B 62.4(3) . . . . ?
F3B C33B C34B F6B 165.3(2) . . . . ?
F4B C33B C34B F6B -78.8(3) . . . . ?
C32B C33B C34B F6B 43.0(3) . . . . ?
F3B C33B C34B F5B 48.0(3) . . . . ?
F4B C33B C34B F5B 163.9(2) . . . . ?
C32B C33B C34B F5B -74.4(3) . . . . ?
F3B C33B C34B C35B -71.5(3) . . . . ?
F4B C33B C34B C35B 44.4(3) . . . . ?
C32B C33B C34B C35B 166.1(2) . . . . ?
F6B C34B C35B F7B 175.6(3) . . . . ?
F5B C34B C35B F7B -69.5(3) . . . . ?
C33B C34B C35B F7B 51.0(3) . . . . ?
F6B C34B C35B F8B -61.1(3) . . . . ?
F5B C34B C35B F8B 53.7(3) . . . . ?
C33B C34B C35B F8B 174.3(2) . . . . ?
F6B C34B C35B F9B 55.4(3) . . . . ?
F5B C34B C35B F9B 170.3(2) . . . . ?
C33B C34B C35B F9B -69.2(3) . . . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.059



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_zhk010
_database_code_depnum_ccdc_archive 'CCDC 2096415'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-07-14 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DIFMN02_zhk010              
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: This alert is accountable for the disorder of the
 terminal polyfluoroalkyl group. Considersing the minimun
 differential electron density is -0.69 eA-3, which is less
 than ten percent of the atomic number of fluorine. Thus, the
 current model is acceptable and atomic types and geometries
 are correctly assigned with the confirmation from authors.
 This response also applies to DIFMN03 and PLAT098. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C27 H19 F9 O2)'
_chemical_formula_sum            'C54 H38 F18 O4'
_chemical_formula_weight         1092.84

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'
F F 0.0171 0.0103 '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                   10.1083(13)
_cell_length_b                   12.4572(16)
_cell_length_c                   19.624(2)
_cell_angle_alpha                88.653(4)
_cell_angle_beta                 83.266(4)
_cell_angle_gamma                75.151(4)
_cell_volume                     2372.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9521
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.276
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9323
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48795
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         25.390
_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             8696
_reflns_number_gt                6756
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0573P)²+2.2819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8696
_refine_ls_number_parameters     751
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.006
_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
F1A F 0.94415(17) 0.50615(14) 0.11599(9) 0.0618(5) Uani 1 1 d . . . . .
F2A F 0.7913(2) 0.52342(13) 0.20432(8) 0.0731(6) Uani 1 1 d . . . . .
F3A F 0.7977(3) 0.35686(13) 0.12407(9) 0.0793(7) Uani 1 1 d . . . . .
F4A F 0.6044(2) 0.48530(15) 0.12956(10) 0.0726(6) Uani 1 1 d . . . . .
F5A F 0.8703(2) 0.46670(19) -0.00229(9) 0.0745(6) Uani 1 1 d . . . . .
F6A F 0.6558(2) 0.55234(16) 0.00692(10) 0.0768(6) Uani 1 1 d . . . . .
F7A F 0.8158(2) 0.27041(17) -0.00276(11) 0.0755(6) Uani 1 1 d . . . . .
F8A F 0.6011(2) 0.3416(2) 0.02484(13) 0.0943(8) Uani 1 1 d . . . . .
F9A F 0.7014(3) 0.3787(2) -0.07144(11) 0.0900(7) Uani 1 1 d . . . . .
O1A O 0.8823(2) 0.96326(16) 0.05519(10) 0.0494(5) Uani 1 1 d . . . . .
O2A O 0.8362(2) 0.81884(17) 0.00756(9) 0.0486(5) Uani 1 1 d . . . . .
C1A C 0.8213(3) 0.8767(2) 0.05674(14) 0.0400(6) Uani 1 1 d . . . . .
C2A C 0.7391(2) 0.8711(2) 0.12832(12) 0.0325(5) Uani 1 1 d . . . . .
C3A C 0.7810(3) 0.9598(2) 0.16662(13) 0.0370(6) Uani 1 1 d . . . . .
C4A C 0.8610(3) 1.0099(2) 0.12079(15) 0.0447(6) Uani 1 1 d . . . . .
C5A C 0.9175(3) 1.0936(3) 0.13636(18) 0.0570(8) Uani 1 1 d . . . . .
H5A H 0.970646 1.125888 0.102670 0.068 Uiso 1 1 calc R U . . .
C6A C 0.8927(4) 1.1284(3) 0.2039(2) 0.0648(9) Uani 1 1 d . . . . .
H6A H 0.930233 1.185944 0.217535 0.078 Uiso 1 1 calc R U . . .
C7A C 0.8139(4) 1.0808(2) 0.25245(17) 0.0588(8) Uani 1 1 d . . . . .
H7A H 0.798767 1.106214 0.298670 0.071 Uiso 1 1 calc R U . . .
C8A C 0.7566(3) 0.9964(2) 0.23438(14) 0.0457(6) Uani 1 1 d . . . . .
H8A H 0.702074 0.964640 0.267679 0.055 Uiso 1 1 calc R U . . .
C11A C 0.5847(2) 0.90446(19) 0.11816(12) 0.0320(5) Uani 1 1 d . . . . .
C12A C 0.5379(3) 0.8698(2) 0.06058(13) 0.0394(6) Uani 1 1 d . . . . .
H12A H 0.601868 0.824771 0.026835 0.047 Uiso 1 1 calc R U . . .
C13A C 0.3992(3) 0.9001(2) 0.05190(16) 0.0490(7) Uani 1 1 d . . . . .
H13A H 0.369381 0.875944 0.012142 0.059 Uiso 1 1 calc R U . . .
C14A C 0.3043(3) 0.9645(2) 0.09995(17) 0.0521(7) Uani 1 1 d . . . . .
H14A H 0.209168 0.984085 0.093977 0.062 Uiso 1 1 calc R U . . .
C15A C 0.3487(3) 1.0002(2) 0.15692(16) 0.0503(7) Uani 1 1 d . . . . .
H15A H 0.283855 1.045357 0.190308 0.060 Uiso 1 1 calc R U . . .
C16A C 0.4874(3) 0.9710(2) 0.16597(14) 0.0407(6) Uani 1 1 d . . . . .
H16A H 0.516445 0.996700 0.205443 0.049 Uiso 1 1 calc R U . . .
C21A C 0.9527(2) 0.7249(2) 0.15213(13) 0.0399(6) Uani 1 1 d . . . . .
H21A H 0.990575 0.656224 0.176348 0.060 Uiso 1 1 calc R U . . .
H21B H 0.980072 0.786518 0.171690 0.060 Uiso 1 1 calc R U . . .
H21C H 0.988168 0.716349 0.103368 0.060 Uiso 1 1 calc R U . . .
C22A C 0.7947(2) 0.74948(19) 0.15995(11) 0.0307(5) Uani 1 1 d . . . . .
C23A C 0.7347(2) 0.74802(18) 0.23564(11) 0.0278(5) Uani 1 1 d . . . . .
C24A C 0.8180(2) 0.7379(2) 0.28817(12) 0.0342(5) Uani 1 1 d . . . . .
H24A H 0.913226 0.734080 0.277272 0.041 Uiso 1 1 calc R U . . .
C25A C 0.7645(3) 0.7333(2) 0.35620(12) 0.0403(6) Uani 1 1 d . . . . .
H25A H 0.823462 0.725010 0.391345 0.048 Uiso 1 1 calc R U . . .
C26A C 0.6263(3) 0.7406(2) 0.37309(13) 0.0422(6) Uani 1 1 d . . . . .
H26A H 0.589602 0.738260 0.419776 0.051 Uiso 1 1 calc R U . . .
C27A C 0.5416(3) 0.7514(2) 0.32177(12) 0.0377(6) Uani 1 1 d . . . . .
H27A H 0.445997 0.757207 0.333162 0.045 Uiso 1 1 calc R U . . .
C28A C 0.5954(2) 0.75369(19) 0.25383(12) 0.0307(5) Uani 1 1 d . . . . .
H28A H 0.536430 0.759246 0.218875 0.037 Uiso 1 1 calc R U . . .
C31A C 0.7503(2) 0.66325(19) 0.11841(11) 0.0329(5) Uani 1 1 d . . . . .
H31A H 0.648377 0.680324 0.124735 0.039 Uiso 1 1 calc R U . . .
H31B H 0.778853 0.673149 0.069159 0.039 Uiso 1 1 calc R U . . .
C32A C 0.8060(3) 0.5424(2) 0.13596(13) 0.0443(6) Uani 1 1 d . . . . .
C33A C 0.7378(3) 0.4613(2) 0.10441(14) 0.0473(7) Uani 1 1 d . . . . .
C34A C 0.7459(3) 0.4609(2) 0.02586(14) 0.0480(7) Uani 1 1 d . . . . .
C35A C 0.7149(3) 0.3599(3) -0.00664(16) 0.0551(8) Uani 1 1 d . . . . .
F1X F 0.1542(4) 0.1817(2) 0.30682(11) 0.0543(7) Uani 0.783(4) 1 d D . P A 1
F2X F 0.02056(19) 0.22794(17) 0.40144(16) 0.0510(7) Uani 0.783(4) 1 d D . P A 1
F1Y F 0.2504(14) 0.1336(7) 0.3193(4) 0.067(3) Uani 0.217(4) 1 d D . P A 2
F2Y F 0.0383(11) 0.2241(8) 0.3473(7) 0.072(3) Uani 0.217(4) 1 d D . P A 2
F3B F 0.1349(2) 0.01926(15) 0.39371(10) 0.0755(6) Uani 1 1 d D . . . .
F4X F 0.3463(2) 0.04651(18) 0.36954(13) 0.0561(7) Uani 0.783(4) 1 d D . P A 1
F5X F 0.1192(3) 0.1382(2) 0.51587(13) 0.0644(8) Uani 0.783(4) 1 d D . P A 1
F4Y F 0.0565(8) 0.1687(6) 0.4792(5) 0.048(2) Uani 0.217(4) 1 d D . P A 2
F5Y F 0.3747(10) -0.0059(12) 0.4152(6) 0.099(4) Uani 0.217(4) 1 d D . P A 2
F6B F 0.33537(19) 0.12741(14) 0.49160(9) 0.0605(5) Uani 1 1 d D . . . .
F7B F 0.1734(3) -0.0861(2) 0.51271(15) 0.1080(9) Uani 1 1 d D . . . .
F8X F 0.3770(3) -0.1013(2) 0.47612(16) 0.0937(11) Uani 0.783(4) 1 d D . P A 1
F8Y F 0.1267(13) 0.0403(11) 0.5668(6) 0.208(12) Uani 0.217(4) 1 d D . P A 2
F9B F 0.3140(4) -0.0379(3) 0.57041(16) 0.1413(14) Uani 1 1 d D . . . .
O1B O 0.12818(17) 0.64647(13) 0.43303(8) 0.0357(4) Uani 1 1 d . . . . .
O2B O 0.15267(17) 0.48688(14) 0.48980(8) 0.0364(4) Uani 1 1 d . . . . .
C1B C 0.1777(2) 0.53295(19) 0.43770(12) 0.0300(5) Uani 1 1 d . . . . .
C2B C 0.2638(2) 0.48485(18) 0.36951(11) 0.0261(5) Uani 1 1 d . . . . .
C3B C 0.2412(2) 0.58922(18) 0.32569(12) 0.0289(5) Uani 1 1 d . . . . .
C4B C 0.2818(2) 0.6103(2) 0.25749(12) 0.0328(5) Uani 1 1 d . . . . .
H4B H 0.332036 0.551397 0.227475 0.039 Uiso 1 1 calc R U . . .
C5B C 0.2474(3) 0.7193(2) 0.23402(13) 0.0378(6) Uani 1 1 d . . . . .
H5B H 0.275753 0.734552 0.187719 0.045 Uiso 1 1 calc R U . . .
C6B C 0.1726(3) 0.8058(2) 0.27712(15) 0.0422(6) Uani 1 1 d . . . . .
H6B H 0.150709 0.879406 0.259971 0.051 Uiso 1 1 calc R U . . .
C7B C 0.1295(3) 0.7863(2) 0.34461(14) 0.0394(6) Uani 1 1 d . . . . .
H7B H 0.077271 0.844788 0.374454 0.047 Uiso 1 1 calc R U . . .
C8B C 0.1658(2) 0.67805(19) 0.36651(12) 0.0328(5) Uani 1 1 d . . . . .
C11B C 0.4155(2) 0.44458(18) 0.38495(11) 0.0267(5) Uani 1 1 d . . . . .
C12B C 0.4490(2) 0.39020(19) 0.44608(12) 0.0313(5) Uani 1 1 d . . . . .
H12B H 0.377707 0.376769 0.478540 0.038 Uiso 1 1 calc R U . . .
C13B C 0.5843(3) 0.3556(2) 0.46012(13) 0.0366(6) Uani 1 1 d . . . . .
H13B H 0.604707 0.318749 0.501992 0.044 Uiso 1 1 calc R U . . .
C14B C 0.6896(3) 0.3741(2) 0.41400(14) 0.0411(6) Uani 1 1 d . . . . .
H14B H 0.782533 0.350040 0.423677 0.049 Uiso 1 1 calc R U . . .
C15B C 0.6582(3) 0.4280(2) 0.35364(14) 0.0455(7) Uani 1 1 d . . . . .
H15B H 0.730216 0.440862 0.321396 0.055 Uiso 1 1 calc R U . . .
C16B C 0.5227(2) 0.4638(2) 0.33933(13) 0.0367(6) Uani 1 1 d . . . . .
H16B H 0.502960 0.501991 0.297764 0.044 Uiso 1 1 calc R U . . .
C21B C 0.0421(2) 0.4459(2) 0.34307(12) 0.0326(5) Uani 1 1 d . . . . .
H21D H -0.001017 0.395840 0.321098 0.049 Uiso 1 1 calc R U . . .
H21E H 0.026846 0.516748 0.318657 0.049 Uiso 1 1 calc R U . . .
H21F H 0.001292 0.458796 0.390932 0.049 Uiso 1 1 calc R U . . .
C22B C 0.1977(2) 0.39294(18) 0.34076(11) 0.0271(5) Uani 1 1 d . . . . .
C23B C 0.2653(2) 0.35707(18) 0.26758(11) 0.0279(5) Uani 1 1 d . . . . .
C24B C 0.1898(3) 0.3801(2) 0.21161(12) 0.0356(5) Uani 1 1 d . . . . .
H24B H 0.096993 0.423209 0.218084 0.043 Uiso 1 1 calc R U . . .
C25B C 0.2486(3) 0.3408(2) 0.14643(13) 0.0447(6) Uani 1 1 d . . . . .
H25B H 0.195027 0.355775 0.109018 0.054 Uiso 1 1 calc R U . . .
C26B C 0.3835(3) 0.2805(2) 0.13566(13) 0.0462(7) Uani 1 1 d . . . . .
H26B H 0.423066 0.253491 0.091048 0.055 Uiso 1 1 calc R U . . .
C27B C 0.4614(3) 0.2593(2) 0.19015(13) 0.0409(6) Uani 1 1 d . . . . .
H27B H 0.555579 0.219368 0.182722 0.049 Uiso 1 1 calc R U . . .
C28B C 0.4026(2) 0.29594(19) 0.25548(12) 0.0322(5) Uani 1 1 d . . . . .
H28B H 0.456555 0.279295 0.292723 0.039 Uiso 1 1 calc R U . . .
C31B C 0.2236(2) 0.29032(18) 0.38848(11) 0.0294(5) Uani 1 1 d . . . . .
H31C H 0.324385 0.258188 0.386069 0.035 Uiso 1 1 calc R U . . .
H31D H 0.190566 0.316388 0.436224 0.035 Uiso 1 1 calc R U . . .
C32B C 0.1581(3) 0.1992(2) 0.37393(13) 0.0375(6) Uani 1 1 d D . . . .
C33X C 0.2200(4) 0.0859(3) 0.40377(19) 0.0380(9) Uani 0.783(4) 1 d D . P A 1
C34X C 0.2356(5) 0.0799(4) 0.4807(2) 0.0412(12) Uani 0.783(4) 1 d D . P A 1
C33Y C 0.1516(13) 0.1114(8) 0.4291(5) 0.041(3) Uani 0.217(4) 1 d D . P A 2
C34Y C 0.2787(13) 0.0522(14) 0.4635(9) 0.047(5) Uani 0.217(4) 1 d D . P A 2
C35B C 0.2669(4) -0.0343(3) 0.51365(18) 0.0602(8) Uani 1 1 d 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
F1A C32A 1.365(3) . ?
F2A C32A 1.354(3) . ?
F3A C33A 1.355(3) . ?
F4A C33A 1.339(3) . ?
F5A C34A 1.332(3) . ?
F6A C34A 1.339(3) . ?
F7A C35A 1.312(4) . ?
F8A C35A 1.311(3) . ?
F9A C35A 1.304(4) . ?
O1A C1A 1.370(3) . ?
O1A C4A 1.396(3) . ?
O2A C1A 1.190(3) . ?
C1A C2A 1.556(3) . ?
C2A C3A 1.523(3) . ?
C2A C11A 1.544(3) . ?
C2A C22A 1.611(3) . ?
C3A C4A 1.384(4) . ?
C3A C8A 1.390(4) . ?
C4A C5A 1.366(4) . ?
C5A C6A 1.379(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.389(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.394(4) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C11A C16A 1.392(4) . ?
C11A C12A 1.393(3) . ?
C12A C13A 1.385(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.372(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.376(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.387(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.537(3) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.539(3) . ?
C22A C31A 1.548(3) . ?
C23A C24A 1.390(3) . ?
C23A C28A 1.396(3) . ?
C24A C25A 1.386(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.378(4) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.380(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.382(3) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C31A C32A 1.512(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.540(4) . ?
C33A C34A 1.534(4) . ?
C34A C35A 1.540(4) . ?
F1X C32B 1.347(3) . ?
F2X C32B 1.390(3) . ?
F1Y C32B 1.450(8) . ?
F2Y C32B 1.336(8) . ?
F3B C33X 1.372(4) . ?
F3B C33Y 1.412(9) . ?
F4X C33X 1.347(4) . ?
F5X C34X 1.335(5) . ?
F4Y C33Y 1.363(11) . ?
F5Y C34Y 1.350(13) . ?
F6B C34X 1.333(5) . ?
F6B C34Y 1.372(13) . ?
F7B C35B 1.276(4) . ?
F8X C35B 1.356(4) . ?
F8Y C35B 1.728(11) . ?
F9B C35B 1.257(4) . ?
O1B C1B 1.379(3) . ?
O1B C8B 1.393(3) . ?
O2B C1B 1.194(3) . ?
C1B C2B 1.551(3) . ?
C2B C3B 1.524(3) . ?
C2B C11B 1.550(3) . ?
C2B C22B 1.608(3) . ?
C3B C8B 1.383(3) . ?
C3B C4B 1.392(3) . ?
C4B C5B 1.394(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.387(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.381(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.377(3) . ?
C7B H7B 0.9500 . ?
C11B C16B 1.389(3) . ?
C11B C12B 1.397(3) . ?
C12B C13B 1.382(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.377(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.377(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.388(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.537(3) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.540(3) . ?
C22B C31B 1.552(3) . ?
C23B C24B 1.393(3) . ?
C23B C28B 1.397(3) . ?
C24B C25B 1.390(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.372(4) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.382(4) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.384(3) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C31B C32B 1.501(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33X 1.524(4) . ?
C32B C33Y 1.529(11) . ?
C33X C34X 1.535(6) . ?
C34X C35B 1.521(6) . ?
C33Y C34Y 1.530(16) . ?
C34Y C35B 1.46(2) . ?

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
C1A O1A C4A 108.72(19) . . ?
O2A C1A O1A 120.2(2) . . ?
O2A C1A C2A 129.7(2) . . ?
O1A C1A C2A 110.1(2) . . ?
C3A C2A C11A 112.3(2) . . ?
C3A C2A C1A 100.09(19) . . ?
C11A C2A C1A 107.02(19) . . ?
C3A C2A C22A 111.63(19) . . ?
C11A C2A C22A 115.71(18) . . ?
C1A C2A C22A 108.72(19) . . ?
C4A C3A C8A 117.7(2) . . ?
C4A C3A C2A 108.5(2) . . ?
C8A C3A C2A 133.9(2) . . ?
C5A C4A C3A 125.5(3) . . ?
C5A C4A O1A 122.3(3) . . ?
C3A C4A O1A 112.2(2) . . ?
C4A C5A C6A 116.0(3) . . ?
C4A C5A H5A 122.0 . . ?
C6A C5A H5A 122.0 . . ?
C5A C6A C7A 121.3(3) . . ?
C5A C6A H6A 119.4 . . ?
C7A C6A H6A 119.4 . . ?
C6A C7A C8A 121.0(3) . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A H7A 119.5 . . ?
C3A C8A C7A 118.6(3) . . ?
C3A C8A H8A 120.7 . . ?
C7A C8A H8A 120.7 . . ?
C16A C11A C12A 117.6(2) . . ?
C16A C11A C2A 121.2(2) . . ?
C12A C11A C2A 121.2(2) . . ?
C13A C12A C11A 120.9(3) . . ?
C13A C12A H12A 119.6 . . ?
C11A C12A H12A 119.6 . . ?
C14A C13A C12A 120.9(3) . . ?
C14A C13A H13A 119.6 . . ?
C12A C13A H13A 119.6 . . ?
C13A C14A C15A 119.1(3) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A C16A 120.5(3) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A H15A 119.7 . . ?
C15A C16A C11A 121.1(3) . . ?
C15A C16A H16A 119.5 . . ?
C11A C16A H16A 119.5 . . ?
C22A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C22A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C21A C22A C23A 111.67(19) . . ?
C21A C22A C31A 109.74(19) . . ?
C23A C22A C31A 109.80(19) . . ?
C21A C22A C2A 106.65(19) . . ?
C23A C22A C2A 109.84(18) . . ?
C31A C22A C2A 109.07(18) . . ?
C24A C23A C28A 117.7(2) . . ?
C24A C23A C22A 121.1(2) . . ?
C28A C23A C22A 121.2(2) . . ?
C25A C24A C23A 121.1(2) . . ?
C25A C24A H24A 119.5 . . ?
C23A C24A H24A 119.5 . . ?
C26A C25A C24A 120.3(2) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C25A C26A C27A 119.6(2) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A H26A 120.2 . . ?
C26A C27A C28A 120.2(2) . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A H27A 119.9 . . ?
C27A C28A C23A 121.2(2) . . ?
C27A C28A H28A 119.4 . . ?
C23A C28A H28A 119.4 . . ?
C32A C31A C22A 116.6(2) . . ?
C32A C31A H31A 108.1 . . ?
C22A C31A H31A 108.1 . . ?
C32A C31A H31B 108.1 . . ?
C22A C31A H31B 108.1 . . ?
H31A C31A H31B 107.3 . . ?
F2A C32A F1A 105.0(2) . . ?
F2A C32A C31A 112.7(2) . . ?
F1A C32A C31A 111.9(2) . . ?
F2A C32A C33A 104.8(2) . . ?
F1A C32A C33A 106.6(2) . . ?
C31A C32A C33A 115.0(2) . . ?
F4A C33A F3A 107.9(2) . . ?
F4A C33A C34A 107.8(3) . . ?
F3A C33A C34A 107.5(2) . . ?
F4A C33A C32A 108.7(2) . . ?
F3A C33A C32A 108.6(2) . . ?
C34A C33A C32A 116.1(2) . . ?
F5A C34A F6A 106.9(2) . . ?
F5A C34A C33A 110.6(2) . . ?
F6A C34A C33A 108.1(2) . . ?
F5A C34A C35A 107.1(2) . . ?
F6A C34A C35A 107.9(2) . . ?
C33A C34A C35A 115.9(2) . . ?
F9A C35A F8A 109.5(3) . . ?
F9A C35A F7A 107.6(3) . . ?
F8A C35A F7A 108.9(3) . . ?
F9A C35A C34A 109.7(3) . . ?
F8A C35A C34A 110.0(2) . . ?
F7A C35A C34A 111.2(3) . . ?
C1B O1B C8B 108.24(17) . . ?
O2B C1B O1B 119.8(2) . . ?
O2B C1B C2B 129.8(2) . . ?
O1B C1B C2B 110.32(18) . . ?
C3B C2B C11B 111.49(17) . . ?
C3B C2B C1B 100.17(17) . . ?
C11B C2B C1B 106.54(17) . . ?
C3B C2B C22B 112.00(17) . . ?
C11B C2B C22B 116.49(17) . . ?
C1B C2B C22B 108.67(17) . . ?
C8B C3B C4B 117.9(2) . . ?
C8B C3B C2B 108.31(19) . . ?
C4B C3B C2B 133.8(2) . . ?
C3B C4B C5B 118.9(2) . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B H4B 120.6 . . ?
C6B C5B C4B 121.1(2) . . ?
C6B C5B H5B 119.4 . . ?
C4B C5B H5B 119.4 . . ?
C7B C6B C5B 120.9(2) . . ?
C7B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C8B C7B C6B 116.7(2) . . ?
C8B C7B H7B 121.6 . . ?
C6B C7B H7B 121.6 . . ?
C7B C8B C3B 124.5(2) . . ?
C7B C8B O1B 122.8(2) . . ?
C3B C8B O1B 112.7(2) . . ?
C16B C11B C12B 117.6(2) . . ?
C16B C11B C2B 121.2(2) . . ?
C12B C11B C2B 121.20(19) . . ?
C13B C12B C11B 121.1(2) . . ?
C13B C12B H12B 119.5 . . ?
C11B C12B H12B 119.5 . . ?
C14B C13B C12B 120.7(2) . . ?
C14B C13B H13B 119.7 . . ?
C12B C13B H13B 119.7 . . ?
C13B C14B C15B 118.9(2) . . ?
C13B C14B H14B 120.5 . . ?
C15B C14B H14B 120.5 . . ?
C14B C15B C16B 120.8(2) . . ?
C14B C15B H15B 119.6 . . ?
C16B C15B H15B 119.6 . . ?
C15B C16B C11B 120.9(2) . . ?
C15B C16B H16B 119.6 . . ?
C11B C16B H16B 119.6 . . ?
C22B C21B H21D 109.5 . . ?
C22B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C22B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C21B C22B C23B 112.17(18) . . ?
C21B C22B C31B 109.89(18) . . ?
C23B C22B C31B 109.15(18) . . ?
C21B C22B C2B 106.66(17) . . ?
C23B C22B C2B 110.14(17) . . ?
C31B C22B C2B 108.76(17) . . ?
C24B C23B C28B 117.7(2) . . ?
C24B C23B C22B 121.1(2) . . ?
C28B C23B C22B 121.1(2) . . ?
C25B C24B C23B 120.8(2) . . ?
C25B C24B H24B 119.6 . . ?
C23B C24B H24B 119.6 . . ?
C26B C25B C24B 120.5(2) . . ?
C26B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?
C25B C26B C27B 119.6(2) . . ?
C25B C26B H26B 120.2 . . ?
C27B C26B H26B 120.2 . . ?
C26B C27B C28B 120.2(2) . . ?
C26B C27B H27B 119.9 . . ?
C28B C27B H27B 119.9 . . ?
C27B C28B C23B 121.1(2) . . ?
C27B C28B H28B 119.5 . . ?
C23B C28B H28B 119.5 . . ?
C32B C31B C22B 116.84(19) . . ?
C32B C31B H31C 108.1 . . ?
C22B C31B H31C 108.1 . . ?
C32B C31B H31D 108.1 . . ?
C22B C31B H31D 108.1 . . ?
H31C C31B H31D 107.3 . . ?
F1X C32B F2X 104.3(2) . . ?
F2Y C32B F1Y 101.8(7) . . ?
F2Y C32B C31B 119.7(4) . . ?
F1X C32B C31B 114.5(2) . . ?
F2X C32B C31B 109.4(2) . . ?
F1Y C32B C31B 105.2(4) . . ?
F1X C32B C33X 106.1(2) . . ?
F2X C32B C33X 105.5(2) . . ?
C31B C32B C33X 116.1(2) . . ?
F2Y C32B C33Y 107.6(7) . . ?
F1Y C32B C33Y 101.5(5) . . ?
C31B C32B C33Y 118.0(4) . . ?
F4X C33X F3B 111.2(3) . . ?
F4X C33X C32B 107.3(3) . . ?
F3B C33X C32B 107.2(3) . . ?
F4X C33X C34X 107.6(3) . . ?
F3B C33X C34X 105.8(3) . . ?
C32B C33X C34X 117.8(3) . . ?
F6B C34X F5X 107.5(4) . . ?
F6B C34X C35B 107.8(3) . . ?
F5X C34X C35B 105.7(4) . . ?
F6B C34X C33X 108.3(3) . . ?
F5X C34X C33X 109.5(4) . . ?
C35B C34X C33X 117.7(4) . . ?
F4Y C33Y F3B 123.7(9) . . ?
F4Y C33Y C32B 103.0(8) . . ?
F3B C33Y C32B 104.8(7) . . ?
F4Y C33Y C34Y 107.2(10) . . ?
F3B C33Y C34Y 98.2(8) . . ?
C32B C33Y C34Y 121.6(12) . . ?
F5Y C34Y F6B 107.3(12) . . ?
F5Y C34Y C35B 101.2(12) . . ?
F6B C34Y C35B 109.0(12) . . ?
F5Y C34Y C33Y 108.6(13) . . ?
F6B C34Y C33Y 111.0(11) . . ?
C35B C34Y C33Y 118.8(11) . . ?
F9B C35B F7B 113.9(3) . . ?
F9B C35B F8X 99.6(3) . . ?
F7B C35B F8X 103.0(3) . . ?
F9B C35B C34Y 121.8(6) . . ?
F7B C35B C34Y 120.5(6) . . ?
F9B C35B C34X 114.6(3) . . ?
F7B C35B C34X 114.9(3) . . ?
F8X C35B C34X 108.6(3) . . ?
F9B C35B F8Y 77.5(5) . . ?
F7B C35B F8Y 74.2(5) . . ?
C34Y C35B F8Y 98.5(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
C4A O1A C1A O2A -173.8(2) . . . . ?
C4A O1A C1A C2A 5.9(3) . . . . ?
O2A C1A C2A C3A 173.2(3) . . . . ?
O1A C1A C2A C3A -6.5(2) . . . . ?
O2A C1A C2A C11A -69.6(3) . . . . ?
O1A C1A C2A C11A 110.8(2) . . . . ?
O2A C1A C2A C22A 56.1(3) . . . . ?
O1A C1A C2A C22A -123.6(2) . . . . ?
C11A C2A C3A C4A -108.5(2) . . . . ?
C1A C2A C3A C4A 4.7(3) . . . . ?
C22A C2A C3A C4A 119.6(2) . . . . ?
C11A C2A C3A C8A 72.2(3) . . . . ?
C1A C2A C3A C8A -174.6(3) . . . . ?
C22A C2A C3A C8A -59.7(4) . . . . ?
C8A C3A C4A C5A -0.6(4) . . . . ?
C2A C3A C4A C5A 179.9(3) . . . . ?
C8A C3A C4A O1A 177.8(2) . . . . ?
C2A C3A C4A O1A -1.7(3) . . . . ?
C1A O1A C4A C5A 175.7(3) . . . . ?
C1A O1A C4A C3A -2.7(3) . . . . ?
C3A C4A C5A C6A 0.9(4) . . . . ?
O1A C4A C5A C6A -177.3(3) . . . . ?
C4A C5A C6A C7A -0.5(5) . . . . ?
C5A C6A C7A C8A -0.2(5) . . . . ?
C4A C3A C8A C7A -0.2(4) . . . . ?
C2A C3A C8A C7A 179.1(3) . . . . ?
C6A C7A C8A C3A 0.6(5) . . . . ?
C3A C2A C11A C16A -31.4(3) . . . . ?
C1A C2A C11A C16A -140.3(2) . . . . ?
C22A C2A C11A C16A 98.4(3) . . . . ?
C3A C2A C11A C12A 148.1(2) . . . . ?
C1A C2A C11A C12A 39.2(3) . . . . ?
C22A C2A C11A C12A -82.1(3) . . . . ?
C16A C11A C12A C13A -0.5(4) . . . . ?
C2A C11A C12A C13A 180.0(2) . . . . ?
C11A C12A C13A C14A -0.4(4) . . . . ?
C12A C13A C14A C15A 0.9(4) . . . . ?
C13A C14A C15A C16A -0.5(4) . . . . ?
C14A C15A C16A C11A -0.4(4) . . . . ?
C12A C11A C16A C15A 0.8(4) . . . . ?
C2A C11A C16A C15A -179.6(2) . . . . ?
C3A C2A C22A C21A -60.9(2) . . . . ?
C11A C2A C22A C21A 169.0(2) . . . . ?
C1A C2A C22A C21A 48.5(2) . . . . ?
C3A C2A C22A C23A 60.2(2) . . . . ?
C11A C2A C22A C23A -69.9(2) . . . . ?
C1A C2A C22A C23A 169.71(19) . . . . ?
C3A C2A C22A C31A -179.39(19) . . . . ?
C11A C2A C22A C31A 50.5(3) . . . . ?
C1A C2A C22A C31A -69.9(2) . . . . ?
C21A C22A C23A C24A 6.7(3) . . . . ?
C31A C22A C23A C24A 128.7(2) . . . . ?
C2A C22A C23A C24A -111.4(2) . . . . ?
C21A C22A C23A C28A -171.5(2) . . . . ?
C31A C22A C23A C28A -49.5(3) . . . . ?
C2A C22A C23A C28A 70.4(3) . . . . ?
C28A C23A C24A C25A 0.2(3) . . . . ?
C22A C23A C24A C25A -178.1(2) . . . . ?
C23A C24A C25A C26A -1.1(4) . . . . ?
C24A C25A C26A C27A 0.7(4) . . . . ?
C25A C26A C27A C28A 0.6(4) . . . . ?
C26A C27A C28A C23A -1.6(4) . . . . ?
C24A C23A C28A C27A 1.2(3) . . . . ?
C22A C23A C28A C27A 179.4(2) . . . . ?
C21A C22A C31A C32A 57.3(3) . . . . ?
C23A C22A C31A C32A -65.8(3) . . . . ?
C2A C22A C31A C32A 173.8(2) . . . . ?
C22A C31A C32A F2A 48.2(3) . . . . ?
C22A C31A C32A F1A -69.9(3) . . . . ?
C22A C31A C32A C33A 168.3(2) . . . . ?
F2A C32A C33A F4A 61.3(3) . . . . ?
F1A C32A C33A F4A 172.4(2) . . . . ?
C31A C32A C33A F4A -63.0(3) . . . . ?
F2A C32A C33A F3A -55.8(3) . . . . ?
F1A C32A C33A F3A 55.2(3) . . . . ?
C31A C32A C33A F3A 179.8(2) . . . . ?
F2A C32A C33A C34A -177.1(2) . . . . ?
F1A C32A C33A C34A -66.0(3) . . . . ?
C31A C32A C33A C34A 58.6(3) . . . . ?
F4A C33A C34A F5A 163.6(2) . . . . ?
F3A C33A C34A F5A -80.2(3) . . . . ?
C32A C33A C34A F5A 41.6(3) . . . . ?
F4A C33A C34A F6A 46.9(3) . . . . ?
F3A C33A C34A F6A 163.1(2) . . . . ?
C32A C33A C34A F6A -75.1(3) . . . . ?
F4A C33A C34A C35A -74.2(3) . . . . ?
F3A C33A C34A C35A 41.9(3) . . . . ?
C32A C33A C34A C35A 163.7(2) . . . . ?
F5A C34A C35A F9A -67.1(3) . . . . ?
F6A C34A C35A F9A 47.6(3) . . . . ?
C33A C34A C35A F9A 168.9(3) . . . . ?
F5A C34A C35A F8A 172.4(3) . . . . ?
F6A C34A C35A F8A -72.9(3) . . . . ?
C33A C34A C35A F8A 48.4(4) . . . . ?
F5A C34A C35A F7A 51.7(3) . . . . ?
F6A C34A C35A F7A 166.5(2) . . . . ?
C33A C34A C35A F7A -72.3(3) . . . . ?
C8B O1B C1B O2B -177.1(2) . . . . ?
C8B O1B C1B C2B 3.7(2) . . . . ?
O2B C1B C2B C3B 175.9(2) . . . . ?
O1B C1B C2B C3B -5.0(2) . . . . ?
O2B C1B C2B C11B -67.9(3) . . . . ?
O1B C1B C2B C11B 111.25(19) . . . . ?
O2B C1B C2B C22B 58.4(3) . . . . ?
O1B C1B C2B C22B -122.49(18) . . . . ?
C11B C2B C3B C8B -108.0(2) . . . . ?
C1B C2B C3B C8B 4.4(2) . . . . ?
C22B C2B C3B C8B 119.4(2) . . . . ?
C11B C2B C3B C4B 70.6(3) . . . . ?
C1B C2B C3B C4B -177.0(2) . . . . ?
C22B C2B C3B C4B -61.9(3) . . . . ?
C8B C3B C4B C5B 1.3(3) . . . . ?
C2B C3B C4B C5B -177.2(2) . . . . ?
C3B C4B C5B C6B -0.8(4) . . . . ?
C4B C5B C6B C7B -0.2(4) . . . . ?
C5B C6B C7B C8B 0.7(4) . . . . ?
C6B C7B C8B C3B -0.2(4) . . . . ?
C6B C7B C8B O1B -179.4(2) . . . . ?
C4B C3B C8B C7B -0.8(4) . . . . ?
C2B C3B C8B C7B 178.0(2) . . . . ?
C4B C3B C8B O1B 178.46(19) . . . . ?
C2B C3B C8B O1B -2.7(3) . . . . ?
C1B O1B C8B C7B 178.6(2) . . . . ?
C1B O1B C8B C3B -0.7(3) . . . . ?
C3B C2B C11B C16B -29.6(3) . . . . ?
C1B C2B C11B C16B -137.9(2) . . . . ?
C22B C2B C11B C16B 100.7(2) . . . . ?
C3B C2B C11B C12B 148.7(2) . . . . ?
C1B C2B C11B C12B 40.4(3) . . . . ?
C22B C2B C11B C12B -81.0(3) . . . . ?
C16B C11B C12B C13B -0.8(3) . . . . ?
C2B C11B C12B C13B -179.2(2) . . . . ?
C11B C12B C13B C14B 0.1(4) . . . . ?
C12B C13B C14B C15B 0.2(4) . . . . ?
C13B C14B C15B C16B 0.3(4) . . . . ?
C14B C15B C16B C11B -1.1(4) . . . . ?
C12B C11B C16B C15B 1.3(4) . . . . ?
C2B C11B C16B C15B 179.7(2) . . . . ?
C3B C2B C22B C21B -60.9(2) . . . . ?
C11B C2B C22B C21B 169.08(18) . . . . ?
C1B C2B C22B C21B 48.8(2) . . . . ?
C3B C2B C22B C23B 61.0(2) . . . . ?
C11B C2B C22B C23B -69.0(2) . . . . ?
C1B C2B C22B C23B 170.77(17) . . . . ?
C3B C2B C22B C31B -179.39(17) . . . . ?
C11B C2B C22B C31B 50.6(2) . . . . ?
C1B C2B C22B C31B -69.7(2) . . . . ?
C21B C22B C23B C24B 4.4(3) . . . . ?
C31B C22B C23B C24B 126.4(2) . . . . ?
C2B C22B C23B C24B -114.3(2) . . . . ?
C21B C22B C23B C28B -172.6(2) . . . . ?
C31B C22B C23B C28B -50.6(3) . . . . ?
C2B C22B C23B C28B 68.7(3) . . . . ?
C28B C23B C24B C25B 1.7(4) . . . . ?
C22B C23B C24B C25B -175.4(2) . . . . ?
C23B C24B C25B C26B -1.5(4) . . . . ?
C24B C25B C26B C27B -0.3(4) . . . . ?
C25B C26B C27B C28B 1.8(4) . . . . ?
C26B C27B C28B C23B -1.5(4) . . . . ?
C24B C23B C28B C27B -0.2(3) . . . . ?
C22B C23B C28B C27B 176.9(2) . . . . ?
C21B C22B C31B C32B 58.1(3) . . . . ?
C23B C22B C31B C32B -65.3(3) . . . . ?
C2B C22B C31B C32B 174.50(19) . . . . ?
C22B C31B C32B F2Y -31.2(8) . . . . ?
C22B C31B C32B F1X 36.3(3) . . . . ?
C22B C31B C32B F2X -80.3(3) . . . . ?
C22B C31B C32B F1Y 82.4(6) . . . . ?
C22B C31B C32B C33X 160.4(2) . . . . ?
C22B C31B C32B C33Y -165.4(5) . . . . ?
F1X C32B C33X F4X 59.3(3) . . . . ?
F2X C32B C33X F4X 169.6(3) . . . . ?
C31B C32B C33X F4X -69.1(3) . . . . ?
F1X C32B C33X F3B -60.2(3) . . . . ?
F2X C32B C33X F3B 50.1(3) . . . . ?
C31B C32B C33X F3B 171.4(2) . . . . ?
F1X C32B C33X C34X -179.2(3) . . . . ?
F2X C32B C33X C34X -68.9(4) . . . . ?
C31B C32B C33X C34X 52.4(4) . . . . ?
F4X C33X C34X F6B 50.6(4) . . . . ?
F3B C33X C34X F6B 169.5(3) . . . . ?
C32B C33X C34X F6B -70.8(4) . . . . ?
F4X C33X C34X F5X 167.5(3) . . . . ?
F3B C33X C34X F5X -73.6(4) . . . . ?
C32B C33X C34X F5X 46.1(5) . . . . ?
F4X C33X C34X C35B -71.9(4) . . . . ?
F3B C33X C34X C35B 47.0(5) . . . . ?
C32B C33X C34X C35B 166.7(3) . . . . ?
F2Y C32B C33Y F4Y -68.6(9) . . . . ?
F1Y C32B C33Y F4Y -175.2(8) . . . . ?
C31B C32B C33Y F4Y 70.6(9) . . . . ?
F2Y C32B C33Y F3B 61.9(9) . . . . ?
F1Y C32B C33Y F3B -44.7(9) . . . . ?
C31B C32B C33Y F3B -158.9(5) . . . . ?
F2Y C32B C33Y C34Y 171.5(9) . . . . ?
F1Y C32B C33Y C34Y 65.0(10) . . . . ?
C31B C32B C33Y C34Y -49.3(10) . . . . ?
F4Y C33Y C34Y F5Y 179.6(12) . . . . ?
F3B C33Y C34Y F5Y 50.5(15) . . . . ?
C32B C33Y C34Y F5Y -62.6(15) . . . . ?
F4Y C33Y C34Y F6B -62.7(15) . . . . ?
F3B C33Y C34Y F6B 168.2(10) . . . . ?
C32B C33Y C34Y F6B 55.1(14) . . . . ?
F4Y C33Y C34Y C35B 64.9(11) . . . . ?
F3B C33Y C34Y C35B -64.2(11) . . . . ?
C32B C33Y C34Y C35B -177.3(7) . . . . ?
F5Y C34Y C35B F9B 107.7(9) . . . . ?
F6B C34Y C35B F9B -5.1(11) . . . . ?
C33Y C34Y C35B F9B -133.6(8) . . . . ?
F5Y C34Y C35B F7B -95.2(10) . . . . ?
F6B C34Y C35B F7B 152.0(6) . . . . ?
C33Y C34Y C35B F7B 23.5(11) . . . . ?
F5Y C34Y C35B F8Y -171.8(9) . . . . ?
F6B C34Y C35B F8Y 75.4(9) . . . . ?
C33Y C34Y C35B F8Y -53.1(10) . . . . ?
F6B C34X C35B F9B 39.2(5) . . . . ?
F5X C34X C35B F9B -75.4(5) . . . . ?
C33X C34X C35B F9B 162.0(4) . . . . ?
F6B C34X C35B F7B 174.0(3) . . . . ?
F5X C34X C35B F7B 59.4(5) . . . . ?
C33X C34X C35B F7B -63.2(5) . . . . ?
F6B C34X C35B F8X -71.2(4) . . . . ?
F5X C34X C35B F8X 174.2(3) . . . . ?
C33X C34X C35B F8X 51.6(5) . . . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.051



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
