# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_171216_s1_dxx_sq
_database_code_depnum_ccdc_archive 'CCDC 1828400'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 F3 N O5'
_chemical_formula_weight         587.57

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'
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'

_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                   10.8707(6)
_cell_length_b                   12.3194(7)
_cell_length_c                   13.1341(8)
_cell_angle_alpha                87.958(5)
_cell_angle_beta                 74.654(5)
_cell_angle_gamma                70.533(5)
_cell_volume                     1596.56(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3115
_cell_measurement_theta_min      3.4900
_cell_measurement_theta_max      26.4330

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_T_min  0.93467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11669
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5615
_reflns_number_gt                3642
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1199P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5615
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.2164
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5631(2) 0.48021(17) 0.26852(15) 0.0690(6) Uani 1 1 d . . . . .
O2 O 0.49873(18) 0.31489(16) 0.36649(14) 0.0584(5) Uani 1 1 d . . . . .
O3 O 0.8893(2) -0.13236(15) 0.75154(16) 0.0730(6) Uani 1 1 d . . . . .
N1 N 0.79535(19) 0.39006(16) 0.66731(16) 0.0435(5) Uani 1 1 d . . . . .
C1 C 0.6228(2) 0.4404(2) 0.34765(19) 0.0491(6) Uani 1 1 d . . . . .
C2 C 0.5857(2) 0.3511(2) 0.40199(19) 0.0451(6) Uani 1 1 d . . . . .
C3 C 0.6357(2) 0.3081(2) 0.48654(18) 0.0444(6) Uani 1 1 d . . . . .
H3 H 0.6099 0.2500 0.5235 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7251(2) 0.35155(19) 0.51718(18) 0.0420(6) Uani 1 1 d . . . . .
C5 C 0.7750(2) 0.31181(19) 0.60990(19) 0.0412(6) Uani 1 1 d . . . . .
C6 C 0.8030(3) 0.4991(2) 0.6203(2) 0.0522(7) Uani 1 1 d . . . . .
H6A H 0.7144 0.5583 0.6423 0.063 Uiso 1 1 calc R U . . .
H6B H 0.8655 0.5238 0.6465 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8481(3) 0.4870(2) 0.5043(2) 0.0569(7) Uani 1 1 d . . . . .
H7A H 0.9411 0.4355 0.4816 0.068 Uiso 1 1 calc R U . . .
H7B H 0.8443 0.5616 0.4761 0.068 Uiso 1 1 calc R U . . .
C8 C 0.7603(2) 0.4406(2) 0.46347(19) 0.0457(6) Uani 1 1 d . . . . .
C9 C 0.7103(3) 0.4832(2) 0.3775(2) 0.0512(6) Uani 1 1 d . . . . .
H9 H 0.7365 0.5409 0.3400 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6049(5) 0.5644(4) 0.2058(3) 0.1267(18) Uani 1 1 d . . . . .
H10A H 0.5594 0.5828 0.1508 0.190 Uiso 1 1 calc R U . . .
H10B H 0.7010 0.5347 0.1748 0.190 Uiso 1 1 calc R U . . .
H10C H 0.5827 0.6328 0.2494 0.190 Uiso 1 1 calc R U . . .
C11 C 0.4537(3) 0.2287(3) 0.4226(3) 0.0798(10) Uani 1 1 d . . . . .
H11A H 0.3899 0.2129 0.3921 0.120 Uiso 1 1 calc R U . . .
H11B H 0.4110 0.2551 0.4953 0.120 Uiso 1 1 calc R U . . .
H11C H 0.5298 0.1595 0.4183 0.120 Uiso 1 1 calc R U . . .
C12 C 0.8015(2) 0.19774(19) 0.64400(19) 0.0424(6) Uani 1 1 d . . . . .
C13 C 0.8159(2) 0.1047(2) 0.57802(19) 0.0473(6) Uani 1 1 d . . . . .
H13 H 0.8043 0.1185 0.5105 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8465(3) -0.0055(2) 0.6102(2) 0.0523(7) Uani 1 1 d . . . . .
H14 H 0.8570 -0.0661 0.5647 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8618(3) -0.0264(2) 0.7122(2) 0.0527(7) Uani 1 1 d . . . . .
C16 C 0.8507(3) 0.0616(2) 0.7786(2) 0.0525(7) Uani 1 1 d . . . . .
H16 H 0.8608 0.0464 0.8464 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8244(2) 0.1746(2) 0.74533(19) 0.0445(6) Uani 1 1 d . . . . .
C18 C 0.8220(2) 0.2665(2) 0.81015(19) 0.0462(6) Uani 1 1 d . . . . .
C19 C 0.8110(2) 0.37115(19) 0.76919(19) 0.0436(6) Uani 1 1 d . . . . .
C20 C 0.9126(4) -0.2281(3) 0.6838(3) 0.0897(11) Uani 1 1 d . . . . .
H20A H 0.9883 -0.2341 0.6240 0.135 Uiso 1 1 calc R U . . .
H20B H 0.8335 -0.2179 0.6599 0.135 Uiso 1 1 calc R U . . .
H20C H 0.9316 -0.2973 0.7216 0.135 Uiso 1 1 calc R U . . .
C21 C 0.8314(3) 0.2462(2) 0.9210(2) 0.0496(6) Uani 1 1 d . . . . .
C22 C 0.9528(3) 0.2034(3) 0.9443(2) 0.0751(9) Uani 1 1 d . . . . .
H22 H 1.0323 0.1898 0.8904 0.090 Uiso 1 1 calc R U . . .
C23 C 0.9604(4) 0.1799(3) 1.0456(3) 0.0898(11) Uani 1 1 d . . . . .
H23 H 1.0444 0.1507 1.0599 0.108 Uiso 1 1 calc R U . . .
C24 C 0.8461(5) 0.1990(3) 1.1245(3) 0.0949(12) Uani 1 1 d . . . . .
H24 H 0.8508 0.1819 1.1932 0.114 Uiso 1 1 calc R U . . .
C25 C 0.7237(5) 0.2436(4) 1.1031(3) 0.1100(13) Uani 1 1 d . . . . .
H25 H 0.6444 0.2574 1.1573 0.132 Uiso 1 1 calc R U . . .
C26 C 0.7172(4) 0.2682(3) 1.0012(3) 0.0857(10) Uani 1 1 d . . . . .
H26 H 0.6333 0.3003 0.9873 0.103 Uiso 1 1 calc R U . . .
C27 C 0.8085(3) 0.4714(2) 0.8306(2) 0.0486(6) Uani 1 1 d . . . . .
C28 C 0.9225(3) 0.4785(2) 0.8505(2) 0.0618(8) Uani 1 1 d . . . . .
H28 H 1.0050 0.4200 0.8245 0.074 Uiso 1 1 calc R U . . .
C29 C 0.9161(4) 0.5730(3) 0.9095(3) 0.0763(9) Uani 1 1 d . . . . .
H29 H 0.9941 0.5779 0.9227 0.092 Uiso 1 1 calc R U . . .
C30 C 0.7949(4) 0.6581(3) 0.9479(3) 0.0796(9) Uani 1 1 d . . . . .
H30 H 0.7900 0.7205 0.9885 0.095 Uiso 1 1 calc R U . . .
C31 C 0.6810(4) 0.6524(3) 0.9270(3) 0.0815(10) Uani 1 1 d . . . . .
H31 H 0.5990 0.7117 0.9522 0.098 Uiso 1 1 calc R U . . .
C32 C 0.6867(3) 0.5592(2) 0.8689(2) 0.0679(8) Uani 1 1 d . . . . .
H32 H 0.6085 0.5554 0.8554 0.081 Uiso 1 1 calc R U . . .
O4 O 0.1093(3) 0.2409(2) 0.5617(2) 0.1051(8) Uani 1 1 d . . . . .
O5 O 0.1845(4) 0.2892(3) 0.6879(2) 0.1265(11) Uani 1 1 d . . . . .
C33 C 0.1691(3) 0.2236(3) 0.6309(3) 0.0731(9) Uani 1 1 d . . . . .
C34 C 0.2356(5) 0.0981(4) 0.6451(4) 0.0975(12) Uani 1 1 d . . . . .
F1 F 0.1579(4) 0.0329(2) 0.6400(3) 0.1138(11) Uani 0.745(4) 1 d . . P A 1
F2 F 0.2558(6) 0.0698(4) 0.7399(4) 0.1574(17) Uani 0.745(4) 1 d . . P A 1
F3 F 0.3431(4) 0.0531(3) 0.5677(6) 0.174(3) Uani 0.745(4) 1 d . . P A 1
F1A F 0.3029(17) 0.0279(11) 0.5627(12) 0.1138(11) Uani 0.255(4) 1 d . . P A 2
F2A F 0.208(2) 0.0568(14) 0.7134(15) 0.1574(17) Uani 0.255(4) 1 d . . P A 2
F3A F 0.3809(11) 0.0974(9) 0.6426(14) 0.174(3) Uani 0.255(4) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.360(3) . ?
O1 C10 1.420(4) . ?
O2 C2 1.357(3) . ?
O2 C11 1.418(3) . ?
O3 C15 1.354(3) . ?
O3 C20 1.416(3) . ?
N1 C5 1.353(3) . ?
N1 C19 1.395(3) . ?
N1 C6 1.477(3) . ?
C1 C9 1.373(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.376(3) . ?
C3 C4 1.401(3) . ?
C3 H3 0.9300 . ?
C4 C8 1.388(3) . ?
C4 C5 1.465(3) . ?
C5 C12 1.418(3) . ?
C6 C7 1.469(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.477(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.403(3) . ?
C12 C17 1.420(3) . ?
C13 C14 1.366(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(3) . ?
C16 C17 1.403(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.430(3) . ?
C18 C19 1.359(3) . ?
C18 C21 1.492(3) . ?
C19 C27 1.487(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.352(4) . ?
C21 C22 1.361(4) . ?
C22 C23 1.370(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.346(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.363(3) . ?
C27 C32 1.381(4) . ?
C28 C29 1.394(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.361(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
O4 C33 1.225(4) . ?
O5 C33 1.200(4) . ?
C33 C34 1.502(5) . ?
C34 F2A 1.040(17) . ?
C34 F1A 1.296(15) . ?
C34 F3 1.299(6) . ?
C34 F2 1.336(6) . ?
C34 F1 1.358(5) . ?
C34 F3A 1.568(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C10 117.2(2) . . ?
C2 O2 C11 117.32(19) . . ?
C15 O3 C20 118.4(2) . . ?
C5 N1 C19 122.43(19) . . ?
C5 N1 C6 119.04(19) . . ?
C19 N1 C6 118.52(18) . . ?
O1 C1 C9 124.8(2) . . ?
O1 C1 C2 115.0(2) . . ?
C9 C1 C2 120.2(2) . . ?
O2 C2 C3 124.7(2) . . ?
O2 C2 C1 115.6(2) . . ?
C3 C2 C1 119.7(2) . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C8 C4 C3 119.5(2) . . ?
C8 C4 C5 118.51(19) . . ?
C3 C4 C5 121.8(2) . . ?
N1 C5 C12 118.08(19) . . ?
N1 C5 C4 117.42(19) . . ?
C12 C5 C4 124.5(2) . . ?
C7 C6 N1 112.0(2) . . ?
C7 C6 H6A 109.2 . . ?
N1 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
N1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 109.9(2) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C4 C8 C9 119.9(2) . . ?
C4 C8 C7 116.6(2) . . ?
C9 C8 C7 123.5(2) . . ?
C1 C9 C8 120.4(2) . . ?
C1 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C5 122.2(2) . . ?
C13 C12 C17 118.3(2) . . ?
C5 C12 C17 119.3(2) . . ?
C14 C13 C12 121.8(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
O3 C15 C16 115.8(2) . . ?
O3 C15 C14 123.4(2) . . ?
C16 C15 C14 120.8(2) . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.0(2) . . ?
C16 C17 C18 121.7(2) . . ?
C12 C17 C18 119.3(2) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 C21 121.3(2) . . ?
C17 C18 C21 119.7(2) . . ?
C18 C19 N1 120.4(2) . . ?
C18 C19 C27 122.7(2) . . ?
N1 C19 C27 116.86(19) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.2(3) . . ?
C26 C21 C18 119.9(2) . . ?
C22 C21 C18 121.9(3) . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.8(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C32 119.2(3) . . ?
C28 C27 C19 121.9(2) . . ?
C32 C27 C19 118.9(2) . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
O5 C33 O4 131.2(4) . . ?
O5 C33 C34 115.2(4) . . ?
O4 C33 C34 113.6(3) . . ?
F2A C34 F1A 113.5(12) . . ?
F3 C34 F2 113.0(5) . . ?
F3 C34 F1 102.9(4) . . ?
F2 C34 F1 98.5(4) . . ?
F2A C34 C33 123.9(11) . . ?
F1A C34 C33 119.6(6) . . ?
F3 C34 C33 110.8(4) . . ?
F2 C34 C33 117.0(4) . . ?
F1 C34 C33 113.3(3) . . ?
F2A C34 F3A 103.9(11) . . ?
F1A C34 F3A 81.9(8) . . ?
C33 C34 F3A 99.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 O1 C1 C9 6.4(5) . . . . ?
C10 O1 C1 C2 -175.3(3) . . . . ?
C11 O2 C2 C3 1.7(4) . . . . ?
C11 O2 C2 C1 -177.0(3) . . . . ?
O1 C1 C2 O2 1.7(3) . . . . ?
C9 C1 C2 O2 180.0(2) . . . . ?
O1 C1 C2 C3 -177.1(2) . . . . ?
C9 C1 C2 C3 1.2(4) . . . . ?
O2 C2 C3 C4 -179.9(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 C8 1.8(4) . . . . ?
C2 C3 C4 C5 176.9(2) . . . . ?
C19 N1 C5 C12 -14.8(3) . . . . ?
C6 N1 C5 C12 164.5(2) . . . . ?
C19 N1 C5 C4 164.4(2) . . . . ?
C6 N1 C5 C4 -16.3(3) . . . . ?
C8 C4 C5 N1 30.2(3) . . . . ?
C3 C4 C5 N1 -145.1(2) . . . . ?
C8 C4 C5 C12 -150.7(2) . . . . ?
C3 C4 C5 C12 34.1(4) . . . . ?
C5 N1 C6 C7 -26.0(3) . . . . ?
C19 N1 C6 C7 153.3(2) . . . . ?
N1 C6 C7 C8 54.4(3) . . . . ?
C3 C4 C8 C9 -2.2(4) . . . . ?
C5 C4 C8 C9 -177.6(2) . . . . ?
C3 C4 C8 C7 176.2(2) . . . . ?
C5 C4 C8 C7 0.9(3) . . . . ?
C6 C7 C8 C4 -42.3(3) . . . . ?
C6 C7 C8 C9 136.1(3) . . . . ?
O1 C1 C9 C8 176.4(2) . . . . ?
C2 C1 C9 C8 -1.7(4) . . . . ?
C4 C8 C9 C1 2.2(4) . . . . ?
C7 C8 C9 C1 -176.1(3) . . . . ?
N1 C5 C12 C13 -164.0(2) . . . . ?
C4 C5 C12 C13 16.8(4) . . . . ?
N1 C5 C12 C17 11.1(3) . . . . ?
C4 C5 C12 C17 -168.0(2) . . . . ?
C5 C12 C13 C14 177.5(2) . . . . ?
C17 C12 C13 C14 2.3(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C20 O3 C15 C16 -175.0(3) . . . . ?
C20 O3 C15 C14 4.3(4) . . . . ?
C13 C14 C15 O3 178.6(2) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
O3 C15 C16 C17 179.1(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C12 3.6(4) . . . . ?
C15 C16 C17 C18 -175.4(2) . . . . ?
C13 C12 C17 C16 -4.6(4) . . . . ?
C5 C12 C17 C16 -179.9(2) . . . . ?
C13 C12 C17 C18 174.5(2) . . . . ?
C5 C12 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C19 172.7(2) . . . . ?
C12 C17 C18 C19 -6.3(4) . . . . ?
C16 C17 C18 C21 -7.4(4) . . . . ?
C12 C17 C18 C21 173.6(2) . . . . ?
C17 C18 C19 N1 3.2(4) . . . . ?
C21 C18 C19 N1 -176.7(2) . . . . ?
C17 C18 C19 C27 -179.7(2) . . . . ?
C21 C18 C19 C27 0.4(4) . . . . ?
C5 N1 C19 C18 7.7(4) . . . . ?
C6 N1 C19 C18 -171.6(2) . . . . ?
C5 N1 C19 C27 -169.6(2) . . . . ?
C6 N1 C19 C27 11.2(3) . . . . ?
C19 C18 C21 C26 87.9(3) . . . . ?
C17 C18 C21 C26 -92.0(3) . . . . ?
C19 C18 C21 C22 -93.5(3) . . . . ?
C17 C18 C21 C22 86.6(3) . . . . ?
C26 C21 C22 C23 1.8(5) . . . . ?
C18 C21 C22 C23 -176.8(3) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C22 C21 C26 C25 -2.5(5) . . . . ?
C18 C21 C26 C25 176.1(3) . . . . ?
C24 C25 C26 C21 1.5(6) . . . . ?
C18 C19 C27 C28 74.7(3) . . . . ?
N1 C19 C27 C28 -108.1(3) . . . . ?
C18 C19 C27 C32 -104.9(3) . . . . ?
N1 C19 C27 C32 72.2(3) . . . . ?
C32 C27 C28 C29 0.5(4) . . . . ?
C19 C27 C28 C29 -179.1(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C31 -1.3(5) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C30 C31 C32 C27 -0.5(5) . . . . ?
C28 C27 C32 C31 -0.4(4) . . . . ?
C19 C27 C32 C31 179.2(3) . . . . ?
O5 C33 C34 F2A 65.5(12) . . . . ?
O4 C33 C34 F2A -115.2(11) . . . . ?
O5 C33 C34 F1A -135.1(8) . . . . ?
O4 C33 C34 F1A 44.2(9) . . . . ?
O5 C33 C34 F3 -105.4(5) . . . . ?
O4 C33 C34 F3 73.8(5) . . . . ?
O5 C33 C34 F2 26.0(6) . . . . ?
O4 C33 C34 F2 -154.7(5) . . . . ?
O5 C33 C34 F1 139.5(4) . . . . ?
O4 C33 C34 F1 -41.2(5) . . . . ?
O5 C33 C34 F3A -48.8(8) . . . . ?
O4 C33 C34 F3A 130.5(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14 F1A 0.93 2.64 3.188(12) 118.2 2_656
C14 H14 O4 0.93 2.63 3.563(4) 178.6 2_656
C11 H11C F1A 0.96 2.47 3.418(15) 169.1 2_656
C11 H11C F3 0.96 2.55 3.457(5) 158.0 2_656
C9 H9 O5 0.93 2.50 3.369(4) 156.6 2_666
C7 H7B O4 0.97 2.65 3.580(4) 160.7 2_666
C6 H6A O2 0.97 2.35 3.279(3) 159.4 2_666

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.041



