# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_t
_database_code_depnum_ccdc_archive 'CCDC 1028068'
_audit_update_record             
;
2014-10-08 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H22 F7 N2 O3'
_chemical_formula_sum            'C21 H22 F7 N2 O3'
_chemical_formula_weight         483.41

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33

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

_cell_length_a                   26.437(9)
_cell_length_b                   10.311(3)
_cell_length_c                   9.126(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2487.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5638
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9255
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19746
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4224
_reflns_number_gt                2537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1130P)²+1.1123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(2)
_refine_ls_number_reflns         4224
_refine_ls_number_parameters     290
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.1049
_refine_ls_wR_factor_ref         0.2747
_refine_ls_wR_factor_gt          0.2433
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.05243(19) 0.5696(5) 0.9641(5) 0.1029(16) Uani 1 1 d . . .
F2 F 0.01062(17) 0.4542(5) 1.1189(6) 0.1061(16) Uani 1 1 d . . .
F3 F 0.1054(2) 0.6755(5) 1.2041(8) 0.1226(19) Uani 1 1 d . . .
F4 F 0.0521(2) 0.5771(5) 1.3435(6) 0.1197(19) Uani 1 1 d . . .
F5 F 0.0141(5) 0.7883(12) 1.0710(14) 0.112(3) Uiso 0.50 1 d P A 1
F6 F 0.0354(4) 0.8315(13) 1.2907(14) 0.117(3) Uiso 0.50 1 d P A 1
F7 F -0.0274(5) 0.6808(13) 1.2230(17) 0.131(3) Uiso 0.50 1 d P A 1
F5A F 0.0428(5) 0.8142(11) 1.0759(13) 0.112(3) Uiso 0.50 1 d P A 2
F6A F 0.0138(4) 0.7982(12) 1.3148(14) 0.117(3) Uiso 0.50 1 d P A 2
F7A F -0.0220(6) 0.6990(14) 1.1503(16) 0.131(3) Uiso 0.50 1 d P A 2
O1 O 0.1665(2) 0.2096(4) 1.0129(6) 0.0850(13) Uani 1 1 d . . .
O2 O 0.3088(5) 0.2558(11) 0.3686(12) 0.076(3) Uiso 0.50 1 d P B 1
O2A O 0.3300(4) 0.2426(9) 0.4055(12) 0.062(3) Uiso 0.50 1 d P B 2
O3 O 0.3547(2) 0.4340(5) 0.3098(6) 0.0870(16) Uani 1 1 d . B .
N1 N 0.1053(2) 0.3546(6) 1.2360(8) 0.0814(18) Uani 1 1 d . D .
N2 N 0.3151(2) 0.4350(5) 0.5185(7) 0.0725(16) Uani 1 1 d . B .
C1 C 0.2086(3) 0.3470(7) 0.8445(8) 0.072(2) Uani 1 1 d . . .
C2 C 0.2205(3) 0.4725(7) 0.8086(9) 0.080(2) Uani 1 1 d . . .
H2 H 0.2040 0.5410 0.8543 0.097 Uiso 1 1 calc R . .
C3 C 0.2573(3) 0.4967(6) 0.7041(9) 0.075(2) Uani 1 1 d . . .
H3 H 0.2666 0.5820 0.6845 0.090 Uiso 1 1 calc R . .
C4 C 0.2801(3) 0.3989(6) 0.6295(8) 0.0666(19) Uani 1 1 d . . .
C5 C 0.2685(3) 0.2714(6) 0.6665(9) 0.079(2) Uani 1 1 d . . .
H5 H 0.2846 0.2025 0.6201 0.094 Uiso 1 1 calc R . .
C6 C 0.2327(3) 0.2493(7) 0.7734(9) 0.076(2) Uani 1 1 d . . .
H6 H 0.2248 0.1641 0.7978 0.092 Uiso 1 1 calc R . .
C7 C 0.1687(3) 0.3173(7) 0.9564(10) 0.0850(13) Uani 1 1 d . . .
C8 C 0.1316(3) 0.4180(7) 0.9904(8) 0.0728(19) Uani 1 1 d U . .
H8 H 0.1303 0.4888 0.9274 0.087 Uiso 1 1 calc R . .
C9 C 0.0994(3) 0.4181(6) 1.1034(8) 0.0643(17) Uani 1 1 d U . .
C10 C 0.1542(4) 0.3228(10) 1.2950(12) 0.113(3) Uani 1 1 d D . .
H10 H 0.1785 0.2722 1.2485 0.135 Uiso 1 1 calc R C 1
C11 C 0.1599(8) 0.383(2) 1.442(2) 0.120(7) Uiso 0.50 1 d P D 1
H11A H 0.1573 0.4760 1.4325 0.180 Uiso 0.50 1 calc PR D 1
H11B H 0.1923 0.3613 1.4816 0.180 Uiso 0.50 1 calc PR D 1
H11C H 0.1337 0.3523 1.5054 0.180 Uiso 0.50 1 calc PR D 1
C11A C 0.1905(9) 0.432(2) 1.288(3) 0.164(10) Uiso 0.50 1 d PD D 2
H11D H 0.1928 0.4634 1.1894 0.246 Uiso 0.50 1 calc PR D 2
H11E H 0.2232 0.4037 1.3207 0.246 Uiso 0.50 1 calc PR D 2
H11F H 0.1789 0.5013 1.3508 0.246 Uiso 0.50 1 calc PR D 2
C12 C 0.0648(3) 0.2754(10) 1.2998(12) 0.116(3) Uani 1 1 d D . .
H12 H 0.0433 0.3051 1.3731 0.140 Uiso 1 1 calc R D 1
C13 C 0.0616(8) 0.1438(15) 1.236(2) 0.086(6) Uiso 0.50 1 d PD D 1
H13A H 0.0424 0.1468 1.1471 0.129 Uiso 0.50 1 calc PR D 1
H13B H 0.0453 0.0867 1.3047 0.129 Uiso 0.50 1 calc PR D 1
H13C H 0.0950 0.1124 1.2158 0.129 Uiso 0.50 1 calc PR D 1
C13A C 0.0526(13) 0.159(3) 1.181(5) 0.168(14) Uiso 0.50 1 d P D 2
H13D H 0.0837 0.1197 1.1493 0.252 Uiso 0.50 1 calc PR D 2
H13E H 0.0352 0.1942 1.0978 0.252 Uiso 0.50 1 calc PR D 2
H13F H 0.0317 0.0939 1.2265 0.252 Uiso 0.50 1 calc PR D 2
C14 C 0.0557(3) 0.5139(8) 1.0971(9) 0.074(2) Uani 1 1 d . . .
C15 C 0.0592(4) 0.6271(9) 1.2098(10) 0.101(3) Uani 1 1 d U A .
C16 C 0.0196(5) 0.7400(10) 1.1885(12) 0.118(3) Uani 1 1 d U . .
C17 C 0.3297(3) 0.3639(7) 0.4033(9) 0.073(2) Uani 1 1 d . . .
C18 C 0.3727(3) 0.3861(8) 0.1654(10) 0.089(2) Uani 1 1 d . . .
C19 C 0.3254(9) 0.383(3) 0.080(3) 0.110(7) Uiso 0.50 1 d P B 1
H19A H 0.3122 0.4689 0.0710 0.164 Uiso 0.50 1 calc PR B 1
H19B H 0.3011 0.3290 0.1302 0.164 Uiso 0.50 1 calc PR B 1
H19C H 0.3320 0.3475 -0.0151 0.164 Uiso 0.50 1 calc PR B 1
C20 C 0.3877(10) 0.497(2) 0.088(3) 0.116(8) Uiso 0.50 1 d P B 1
H20A H 0.3630 0.5167 0.0143 0.174 Uiso 0.50 1 calc PR B 1
H20B H 0.4199 0.4820 0.0430 0.174 Uiso 0.50 1 calc PR B 1
H20C H 0.3904 0.5690 0.1548 0.174 Uiso 0.50 1 calc PR B 1
C21 C 0.3944(8) 0.255(2) 0.167(3) 0.108(7) Uiso 0.50 1 d P B 1
H21A H 0.4215 0.2495 0.0973 0.162 Uiso 0.50 1 calc PR B 1
H21B H 0.3687 0.1927 0.1423 0.162 Uiso 0.50 1 calc PR B 1
H21C H 0.4072 0.2359 0.2634 0.162 Uiso 0.50 1 calc PR B 1
C19A C 0.3341(9) 0.317(3) 0.080(3) 0.120(8) Uiso 0.50 1 d P B 2
H19D H 0.3025 0.3625 0.0855 0.180 Uiso 0.50 1 calc PR B 2
H19E H 0.3298 0.2308 0.1188 0.180 Uiso 0.50 1 calc PR B 2
H19F H 0.3446 0.3111 -0.0207 0.180 Uiso 0.50 1 calc PR B 2
C20A C 0.4101(8) 0.502(2) 0.131(3) 0.105(7) Uiso 0.50 1 d P B 2
H20D H 0.4110 0.5168 0.0269 0.158 Uiso 0.50 1 calc PR B 2
H20E H 0.4434 0.4801 0.1645 0.158 Uiso 0.50 1 calc PR B 2
H20F H 0.3986 0.5788 0.1796 0.158 Uiso 0.50 1 calc PR B 2
C21A C 0.4155(6) 0.2924(16) 0.198(2) 0.078(5) Uiso 0.50 1 d P B 2
H21D H 0.4313 0.2661 0.1085 0.117 Uiso 0.50 1 calc PR B 2
H21E H 0.4023 0.2176 0.2479 0.117 Uiso 0.50 1 calc PR B 2
H21F H 0.4401 0.3343 0.2599 0.117 Uiso 0.50 1 calc PR B 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
F1 C14 1.346(9) . ?
F2 C14 1.355(9) . ?
F3 C15 1.320(11) . ?
F4 C15 1.338(11) . ?
F5 C16 1.192(14) . ?
F6 C16 1.391(15) . ?
F7 C16 1.419(18) . ?
F5A C16 1.422(17) . ?
F6A C16 1.309(15) . ?
F7A C16 1.228(16) . ?
O1 C7 1.226(8) . ?
O2 C17 1.284(13) . ?
O2A C17 1.251(12) . ?
O3 C17 1.299(9) . ?
O3 C18 1.486(11) . ?
N1 C9 1.384(9) . ?
N1 C10 1.440(11) . ?
N1 C12 1.466(11) . ?
N2 C17 1.339(10) . ?
N2 C4 1.422(9) . ?
C1 C6 1.358(10) . ?
C1 C2 1.371(10) . ?
C1 C7 1.499(11) . ?
C2 C3 1.385(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(9) . ?
C5 C6 1.379(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.462(10) . ?
C8 C9 1.337(10) . ?
C8 H8 0.9300 . ?
C9 C14 1.523(10) . ?
C10 C11A 1.483(10) . ?
C10 C11 1.48(2) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12 C13 1.479(10) . ?
C12 C13A 1.65(4) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14 C15 1.558(12) . ?
C15 C16 1.578(14) . ?
C18 C20 1.40(2) . ?
C18 C21 1.47(2) . ?
C18 C19 1.47(2) . ?
C18 C19A 1.47(2) . ?
C18 C21A 1.518(18) . ?
C18 C20A 1.58(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O3 C18 124.1(6) . . ?
C9 N1 C10 122.3(7) . . ?
C9 N1 C12 122.0(7) . . ?
C10 N1 C12 112.4(8) . . ?
C17 N2 C4 127.1(6) . . ?
C6 C1 C2 118.5(7) . . ?
C6 C1 C7 120.3(6) . . ?
C2 C1 C7 121.2(7) . . ?
C1 C2 C3 119.8(7) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 N2 116.9(6) . . ?
C5 C4 N2 124.3(6) . . ?
C6 C5 C4 118.6(7) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C1 C6 C5 122.6(7) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
O1 C7 C8 121.4(7) . . ?
O1 C7 C1 120.4(7) . . ?
C8 C7 C1 118.1(6) . . ?
C9 C8 C7 126.2(7) . . ?
C9 C8 H8 116.9 . . ?
C7 C8 H8 116.9 . . ?
C8 C9 N1 127.1(6) . . ?
C8 C9 C14 117.0(6) . . ?
N1 C9 C14 115.1(6) . . ?
N1 C10 C11A 113.1(13) . . ?
N1 C10 C11 109.4(11) . . ?
C11A C10 C11 69.5(15) . . ?
N1 C10 H10 125.3 . . ?
C11A C10 H10 87.9 . . ?
C11 C10 H10 125.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N1 C12 C13 113.4(11) . . ?
N1 C12 C13A 106.7(16) . . ?
C13 C12 C13A 20.3(15) . . ?
N1 C12 H12 123.3 . . ?
C13 C12 H12 123.3 . . ?
C13A C12 H12 126.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
F1 C14 F2 105.7(6) . . ?
F1 C14 C9 111.1(6) . . ?
F2 C14 C9 111.6(6) . . ?
F1 C14 C15 106.2(6) . . ?
F2 C14 C15 107.2(7) . . ?
C9 C14 C15 114.6(7) . . ?
F3 C15 F4 108.1(8) . . ?
F3 C15 C14 108.2(8) . . ?
F4 C15 C14 107.7(8) . . ?
F3 C15 C16 109.3(9) . . ?
F4 C15 C16 107.7(8) . . ?
C14 C15 C16 115.6(7) . . ?
F5 C16 F7A 77.3(13) . . ?
F5 C16 F6A 125.9(11) . . ?
F7A C16 F6A 107.7(13) . . ?
F5 C16 F6 110.8(11) . . ?
F7A C16 F6 133.9(13) . . ?
F6A C16 F6 29.9(7) . . ?
F5 C16 F7 105.9(13) . . ?
F7A C16 F7 29.8(9) . . ?
F6A C16 F7 84.3(10) . . ?
F6 C16 F7 114.0(10) . . ?
F5 C16 F5A 34.5(7) . . ?
F7A C16 F5A 111.5(13) . . ?
F6A C16 F5A 116.1(10) . . ?
F6 C16 F5A 89.4(9) . . ?
F7 C16 F5A 140.4(13) . . ?
F5 C16 C15 120.0(10) . . ?
F7A C16 C15 112.0(11) . . ?
F6A C16 C15 107.9(10) . . ?
F6 C16 C15 102.6(10) . . ?
F7 C16 C15 103.7(10) . . ?
F5A C16 C15 101.4(9) . . ?
O2A C17 O2 30.5(6) . . ?
O2A C17 O3 124.3(8) . . ?
O2 C17 O3 122.7(9) . . ?
O2A C17 N2 122.5(8) . . ?
O2 C17 N2 123.1(9) . . ?
O3 C17 N2 111.0(6) . . ?
C20 C18 C21 130.4(15) . . ?
C20 C18 C19 89.8(15) . . ?
C21 C18 C19 108.3(15) . . ?
C20 C18 C19A 109.1(16) . . ?
C21 C18 C19A 80.1(15) . . ?
C19 C18 C19A 28.2(12) . . ?
C20 C18 O3 105.3(11) . . ?
C21 C18 O3 114.8(11) . . ?
C19 C18 O3 101.7(11) . . ?
C19A C18 O3 114.2(12) . . ?
C20 C18 C21A 114.2(14) . . ?
C21 C18 C21A 28.5(9) . . ?
C19 C18 C21A 136.2(14) . . ?
C19A C18 C21A 108.2(14) . . ?
O3 C18 C21A 105.9(10) . . ?
C20 C18 C20A 26.7(12) . . ?
C21 C18 C20A 117.0(13) . . ?
C19 C18 C20A 116.4(14) . . ?
C19A C18 C20A 134.0(15) . . ?
O3 C18 C20A 97.3(10) . . ?
C21A C18 C20A 93.1(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18 C21A H21D 109.5 . . ?
C18 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(11) . . . . ?
C7 C1 C2 C3 -179.6(7) . . . . ?
C1 C2 C3 C4 3.8(12) . . . . ?
C2 C3 C4 C5 -4.4(12) . . . . ?
C2 C3 C4 N2 176.3(7) . . . . ?
C17 N2 C4 C3 -157.2(8) . . . . ?
C17 N2 C4 C5 23.5(12) . . . . ?
C3 C4 C5 C6 2.7(11) . . . . ?
N2 C4 C5 C6 -178.1(7) . . . . ?
C2 C1 C6 C5 -0.2(11) . . . . ?
C7 C1 C6 C5 178.0(7) . . . . ?
C4 C5 C6 C1 -0.4(11) . . . . ?
C6 C1 C7 O1 19.1(12) . . . . ?
C2 C1 C7 O1 -162.7(8) . . . . ?
C6 C1 C7 C8 -158.0(7) . . . . ?
C2 C1 C7 C8 20.2(12) . . . . ?
O1 C7 C8 C9 15.5(13) . . . . ?
C1 C7 C8 C9 -167.4(8) . . . . ?
C7 C8 C9 N1 25.3(13) . . . . ?
C7 C8 C9 C14 -165.1(7) . . . . ?
C10 N1 C9 C8 25.9(12) . . . . ?
C12 N1 C9 C8 -131.8(9) . . . . ?
C10 N1 C9 C14 -143.9(8) . . . . ?
C12 N1 C9 C14 58.4(9) . . . . ?
C9 N1 C10 C11A 46.7(17) . . . . ?
C12 N1 C10 C11A -153.7(15) . . . . ?
C9 N1 C10 C11 122.0(12) . . . . ?
C12 N1 C10 C11 -78.3(13) . . . . ?
C9 N1 C12 C13 80.7(12) . . . . ?
C10 N1 C12 C13 -79.0(14) . . . . ?
C9 N1 C12 C13A 60.2(16) . . . . ?
C10 N1 C12 C13A -99.5(15) . . . . ?
C8 C9 C14 F1 9.9(10) . . . . ?
N1 C9 C14 F1 -179.2(6) . . . . ?
C8 C9 C14 F2 127.6(7) . . . . ?
N1 C9 C14 F2 -61.6(8) . . . . ?
C8 C9 C14 C15 -110.4(8) . . . . ?
N1 C9 C14 C15 60.5(9) . . . . ?
F1 C14 C15 F3 -75.7(8) . . . . ?
F2 C14 C15 F3 171.7(7) . . . . ?
C9 C14 C15 F3 47.3(9) . . . . ?
F1 C14 C15 F4 167.7(7) . . . . ?
F2 C14 C15 F4 55.0(9) . . . . ?
C9 C14 C15 F4 -69.4(10) . . . . ?
F1 C14 C15 C16 47.2(11) . . . . ?
F2 C14 C15 C16 -65.4(10) . . . . ?
C9 C14 C15 C16 170.2(8) . . . . ?
F3 C15 C16 F5 72.4(14) . . . . ?
F4 C15 C16 F5 -170.4(12) . . . . ?
C14 C15 C16 F5 -49.9(16) . . . . ?
F3 C15 C16 F7A 160.1(12) . . . . ?
F4 C15 C16 F7A -82.7(13) . . . . ?
C14 C15 C16 F7A 37.8(15) . . . . ?
F3 C15 C16 F6A -81.5(12) . . . . ?
F4 C15 C16 F6A 35.7(13) . . . . ?
C14 C15 C16 F6A 156.2(10) . . . . ?
F3 C15 C16 F6 -50.9(11) . . . . ?
F4 C15 C16 F6 66.3(11) . . . . ?
C14 C15 C16 F6 -173.3(9) . . . . ?
F3 C15 C16 F7 -169.8(9) . . . . ?
F4 C15 C16 F7 -52.6(11) . . . . ?
C14 C15 C16 F7 67.9(11) . . . . ?
F3 C15 C16 F5A 41.0(11) . . . . ?
F4 C15 C16 F5A 158.2(9) . . . . ?
C14 C15 C16 F5A -81.3(11) . . . . ?
C18 O3 C17 O2A 21.6(14) . . . . ?
C18 O3 C17 O2 -15.1(14) . . . . ?
C18 O3 C17 N2 -175.2(7) . . . . ?
C4 N2 C17 O2A -28.1(14) . . . . ?
C4 N2 C17 O2 8.4(14) . . . . ?
C4 N2 C17 O3 168.4(7) . . . . ?
C17 O3 C18 C20 167.6(13) . . . . ?
C17 O3 C18 C21 -42.1(14) . . . . ?
C17 O3 C18 C19 74.6(13) . . . . ?
C17 O3 C18 C19A 47.9(15) . . . . ?
C17 O3 C18 C21A -71.1(11) . . . . ?
C17 O3 C18 C20A -166.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.046
