# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1548077'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H12 F3 N3 O'
_chemical_formula_sum            'C13 H12 F3 N3 O'
_chemical_formula_weight         283.26

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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn  '

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

_cell_length_a                   8.2713(11)
_cell_length_b                   15.4059(17)
_cell_length_c                   10.6562(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.751(4)
_cell_angle_gamma                90.00
_cell_volume                     1334.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1385
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      24.83

_exptl_crystal_description       sheet
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6804
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         25.33
_reflns_number_total             2415
_reflns_number_gt                1515
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0438P)²+0.1506P] 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_number_reflns         2415
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.8311(3) 0.27309(15) 0.9619(2) 0.0203(6) Uani 1 1 d . . .
C2 C 0.6796(3) 0.24077(15) 0.9004(2) 0.0235(6) Uani 1 1 d . . .
H2 H 0.6749 0.2023 0.8302 0.028 Uiso 1 1 calc R . .
C3 C 0.5364(3) 0.26412(16) 0.9405(2) 0.0263(6) Uani 1 1 d . . .
H3 H 0.4334 0.2422 0.8978 0.032 Uiso 1 1 calc R . .
C4 C 0.5444(3) 0.32002(15) 1.0441(2) 0.0243(6) Uani 1 1 d . . .
C5 C 0.6955(3) 0.35197(16) 1.1076(2) 0.0261(6) Uani 1 1 d . . .
H5 H 0.7003 0.3900 1.1784 0.031 Uiso 1 1 calc R . .
C6 C 0.8378(3) 0.32780(16) 1.0667(2) 0.0243(6) Uani 1 1 d . . .
H6 H 0.9411 0.3487 1.1105 0.029 Uiso 1 1 calc R . .
C7 C 0.9868(3) 0.24429(14) 0.9207(2) 0.0193(6) Uani 1 1 d . . .
C8 C 1.1547(3) 0.45064(16) 0.6367(3) 0.0314(7) Uani 1 1 d . . .
H8A H 1.2576 0.4730 0.6138 0.038 Uiso 1 1 calc R . .
H8B H 1.0878 0.4243 0.5593 0.038 Uiso 1 1 calc R . .
C9 C 1.1955(3) 0.38259(16) 0.7391(3) 0.0298(7) Uani 1 1 d . . .
H9A H 1.2537 0.3337 0.7068 0.036 Uiso 1 1 calc R . .
H9B H 1.2695 0.4077 0.8141 0.036 Uiso 1 1 calc R . .
C10 C 0.9397(3) 0.42049(15) 0.8113(2) 0.0247(6) Uani 1 1 d . . .
H10A H 0.9922 0.4475 0.8931 0.030 Uiso 1 1 calc R . .
H10B H 0.8321 0.3964 0.8218 0.030 Uiso 1 1 calc R . .
C11 C 0.9147(3) 0.48809(15) 0.7059(2) 0.0279(6) Uani 1 1 d . . .
H11A H 0.8507 0.4620 0.6272 0.033 Uiso 1 1 calc R . .
H11B H 0.8497 0.5369 0.7311 0.033 Uiso 1 1 calc R . .
C12 C 1.0501(3) 0.15818(17) 0.9761(3) 0.0290(6) Uani 1 1 d . . .
C13 C 0.3953(4) 0.34495(19) 1.0864(2) 0.0330(7) Uani 1 1 d . . .
F1 F 1.1945(2) 0.13566(10) 0.94963(16) 0.0482(5) Uani 1 1 d . . .
F2 F 1.0660(2) 0.15715(11) 1.10325(15) 0.0562(6) Uani 1 1 d . . .
F3 F 0.9463(2) 0.09316(10) 0.93532(18) 0.0594(6) Uani 1 1 d . . .
N1 N 1.0758(2) 0.27676(12) 0.84648(18) 0.0210(5) Uani 1 1 d . . .
N2 N 1.0453(2) 0.35058(12) 0.77763(19) 0.0231(5) Uani 1 1 d . . .
N3 N 0.2763(3) 0.36568(18) 1.1187(2) 0.0495(7) Uani 1 1 d . . .
O1 O 1.0655(2) 0.52081(10) 0.67942(16) 0.0291(5) 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
C1 C6 1.392(3) . ?
C1 C2 1.393(3) . ?
C1 C7 1.503(3) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C13 1.441(4) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.278(3) . ?
C7 C12 1.506(3) . ?
C8 O1 1.430(3) . ?
C8 C9 1.506(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.464(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.472(3) . ?
C10 C11 1.517(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O1 1.422(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 F1 1.324(3) . ?
C12 F2 1.336(3) . ?
C12 F3 1.338(3) . ?
C13 N3 1.147(3) . ?
N1 N2 1.351(3) . ?

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
C6 C1 C2 119.4(2) . . ?
C6 C1 C7 120.4(2) . . ?
C2 C1 C7 120.1(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 C13 119.8(2) . . ?
C5 C4 C13 119.7(2) . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
N1 C7 C1 133.5(2) . . ?
N1 C7 C12 112.9(2) . . ?
C1 C7 C12 113.5(2) . . ?
O1 C8 C9 110.7(2) . . ?
O1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N2 C9 C8 110.5(2) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 109.1(2) . . ?
N2 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O1 C11 C10 112.8(2) . . ?
O1 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
O1 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
F1 C12 F2 106.9(2) . . ?
F1 C12 F3 106.5(2) . . ?
F2 C12 F3 104.9(2) . . ?
F1 C12 C7 114.1(2) . . ?
F2 C12 C7 111.7(2) . . ?
F3 C12 C7 112.1(2) . . ?
N3 C13 C4 179.0(3) . . ?
C7 N1 N2 126.5(2) . . ?
N1 N2 C9 110.69(18) . . ?
N1 N2 C10 122.85(19) . . ?
C9 N2 C10 113.23(19) . . ?
C11 O1 C8 108.60(18) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.33
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1548076'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H13 F17 N2 O'
_chemical_formula_sum            'C19 H13 F17 N2 O'
_chemical_formula_weight         608.31

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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   21.570(4)
_cell_length_b                   5.4827(9)
_cell_length_c                   19.132(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.557(4)
_cell_angle_gamma                90.00
_cell_volume                     2189.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5594
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.44

_exptl_crystal_description       sheet
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18402
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3959
_reflns_number_gt                2581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1019P)²+11.0178P] 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_number_reflns         3959
_refine_ls_number_parameters     628
_refine_ls_number_restraints     10632
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.1024
_refine_ls_wR_factor_ref         0.2893
_refine_ls_wR_factor_gt          0.2630
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.004
_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
C1 C 0.1993(2) 0.7389(8) 0.2542(2) 0.0296(11) Uani 1 1 d D . .
C2 C 0.0740(2) 1.1740(10) 0.0901(3) 0.0386(13) Uani 1 1 d . . .
H2A H 0.0357 1.0860 0.0965 0.046 Uiso 1 1 calc R . .
H2B H 0.0671 1.3504 0.0963 0.046 Uiso 1 1 calc R . .
C3 C 0.1318(2) 1.0917(9) 0.1476(3) 0.0325(11) Uani 1 1 d . A .
H3A H 0.1701 1.1850 0.1436 0.039 Uiso 1 1 calc R . .
H3B H 0.1248 1.1208 0.1961 0.039 Uiso 1 1 calc R . .
C4 C 0.1493(2) 0.7871(10) 0.0645(2) 0.0343(12) Uani 1 1 d . A .
H4A H 0.1548 0.6107 0.0569 0.041 Uiso 1 1 calc R . .
H4B H 0.1877 0.8737 0.0580 0.041 Uiso 1 1 calc R . .
C5 C 0.0904(2) 0.8794(11) 0.0104(3) 0.0401(13) Uani 1 1 d . . .
H5A H 0.0952 0.8502 -0.0391 0.048 Uiso 1 1 calc R . .
H5B H 0.0525 0.7875 0.0160 0.048 Uiso 1 1 calc R . .
C6 C 0.1554(2) 0.8480(9) 0.2938(2) 0.0305(11) Uani 1 1 d . A .
C7 C 0.1738(3) 1.0175(10) 0.3477(3) 0.0378(12) Uani 1 1 d . . .
H7 H 0.2173 1.0685 0.3622 0.045 Uiso 1 1 calc R A .
C8 C 0.1300(3) 1.1135(11) 0.3806(3) 0.0458(14) Uani 1 1 d . A .
H8 H 0.1432 1.2321 0.4175 0.055 Uiso 1 1 calc R . .
C9 C 0.0670(3) 1.0409(11) 0.3609(3) 0.0458(14) Uani 1 1 d . . .
H9 H 0.0367 1.1114 0.3833 0.055 Uiso 1 1 calc R A .
C10 C 0.0484(3) 0.8660(11) 0.3088(3) 0.0424(13) Uani 1 1 d . A .
H10 H 0.0051 0.8128 0.2955 0.051 Uiso 1 1 calc R . .
C11 C 0.0922(2) 0.7674(10) 0.2757(3) 0.0354(12) Uani 1 1 d . . .
H11 H 0.0793 0.6436 0.2402 0.042 Uiso 1 1 calc R A .
C12 C 0.2594(3) 0.6093(14) 0.2963(5) 0.0318(16) Uiso 0.289(3) 1 d PDU A 1
C13 C 0.3211(3) 0.7621(16) 0.3074(5) 0.029(2) Uiso 0.289(3) 1 d PDU A 1
C14 C 0.3842(3) 0.6206(16) 0.3318(5) 0.029(2) Uiso 0.289(3) 1 d PDU A 1
C15 C 0.4435(3) 0.7809(16) 0.3615(5) 0.031(2) Uiso 0.289(3) 1 d PDU A 1
C16 C 0.5085(3) 0.6588(16) 0.3664(5) 0.033(2) Uiso 0.289(3) 1 d PDU A 1
C17 C 0.5666(4) 0.7973(17) 0.4119(5) 0.036(2) Uiso 0.289(3) 1 d PDU A 1
C18 C 0.6318(4) 0.7223(18) 0.3997(5) 0.046(2) Uiso 0.289(3) 1 d PDU A 1
C19 C 0.6905(5) 0.823(2) 0.4535(6) 0.053(2) Uiso 0.289(3) 1 d PDU A 1
F1 F 0.2544(6) 0.543(3) 0.3617(5) 0.038(3) Uani 0.518(2) 1 d PDU A 1
F2 F 0.2671(6) 0.4018(15) 0.2605(9) 0.039(3) Uani 0.518(2) 1 d PDU A 1
F3 F 0.3196(5) 0.9381(16) 0.3567(6) 0.032(3) Uiso 0.289(3) 1 d PDU A 1
F4 F 0.3201(5) 0.877(2) 0.2459(5) 0.033(3) Uiso 0.289(3) 1 d PDU A 1
F5 F 0.3936(4) 0.4914(18) 0.2754(5) 0.032(3) Uiso 0.289(3) 1 d PDU A 1
F6 F 0.3789(5) 0.460(2) 0.3829(6) 0.031(3) Uiso 0.289(3) 1 d PDU A 1
F7 F 0.4424(4) 0.8553(18) 0.4276(4) 0.029(2) Uiso 0.289(3) 1 d PDU A 1
F8 F 0.4398(6) 0.9793(19) 0.3197(7) 0.026(4) Uiso 0.289(3) 1 d PDU A 1
F9 F 0.5161(4) 0.632(2) 0.2990(4) 0.039(2) Uiso 0.289(3) 1 d PDU A 1
F10 F 0.5079(5) 0.4343(16) 0.3925(6) 0.042(3) Uiso 0.289(3) 1 d PDU A 1
F11 F 0.5692(5) 0.765(2) 0.4823(4) 0.045(3) Uiso 0.289(3) 1 d PDU A 1
F12 F 0.5593(5) 1.0354(14) 0.3983(6) 0.039(3) Uiso 0.289(3) 1 d PDU A 1
F13 F 0.6334(5) 0.791(2) 0.3329(5) 0.058(3) Uani 0.289(3) 1 d PDU A 1
F14 F 0.6354(5) 0.4795(15) 0.4007(7) 0.052(2) Uani 0.289(3) 1 d PDU A 1
F15 F 0.6974(5) 0.717(2) 0.5171(5) 0.070(3) Uani 0.289(3) 1 d PDU A 1
F16 F 0.6850(6) 1.0597(17) 0.4633(7) 0.062(3) Uani 0.289(3) 1 d PDU A 1
F17 F 0.7426(5) 0.783(2) 0.4299(7) 0.057(3) Uani 0.289(3) 1 d PDU A 1
C12' C 0.2599(3) 0.6059(15) 0.2961(5) 0.0319(17) Uiso 0.236(4) 1 d PDU A 2
C13' C 0.3228(4) 0.744(2) 0.2986(6) 0.029(2) Uiso 0.236(4) 1 d PDU A 2
C14' C 0.3846(4) 0.635(2) 0.3467(6) 0.030(2) Uiso 0.236(4) 1 d PDU A 2
C15' C 0.4476(4) 0.756(2) 0.3393(5) 0.031(2) Uiso 0.236(4) 1 d PDU A 2
C16' C 0.5077(4) 0.693(2) 0.3984(5) 0.033(2) Uiso 0.236(4) 1 d PDU A 2
C17' C 0.5718(4) 0.769(2) 0.3831(5) 0.038(2) Uiso 0.236(4) 1 d PDU A 2
C18' C 0.6309(4) 0.727(2) 0.4446(5) 0.047(2) Uiso 0.236(4) 1 d PDU A 2
C19' C 0.6949(5) 0.811(3) 0.4329(7) 0.054(2) Uiso 0.236(4) 1 d PDU A 2
F1' F 0.2568(6) 0.582(3) 0.3655(6) 0.036(3) Uani 0.482(2) 1 d PDU A 2
F2' F 0.2628(6) 0.3827(17) 0.2704(10) 0.040(3) Uani 0.482(2) 1 d PDU A 2
F3' F 0.3296(7) 0.775(3) 0.2322(6) 0.031(4) Uiso 0.236(4) 1 d PDU A 2
F4' F 0.3167(7) 0.9689(19) 0.3256(10) 0.027(4) Uiso 0.236(4) 1 d PDU A 2
F5' F 0.3820(6) 0.658(3) 0.4158(5) 0.038(3) Uiso 0.236(4) 1 d PDU A 2
F6' F 0.3874(5) 0.3988(16) 0.3327(9) 0.031(3) Uiso 0.236(4) 1 d PDU A 2
F7' F 0.4564(5) 0.691(3) 0.2748(5) 0.039(3) Uiso 0.236(4) 1 d PDU A 2
F8' F 0.4395(6) 0.9975(17) 0.3386(8) 0.042(4) Uiso 0.236(4) 1 d PDU A 2
F9' F 0.5041(6) 0.802(2) 0.4604(5) 0.041(3) Uiso 0.236(4) 1 d PDU A 2
F10' F 0.5093(7) 0.4530(19) 0.4115(9) 0.025(4) Uiso 0.236(4) 1 d PDU A 2
F11' F 0.5788(6) 0.647(3) 0.3247(6) 0.047(3) Uiso 0.236(4) 1 d PDU A 2
F12' F 0.5680(7) 1.007(2) 0.3641(9) 0.038(4) Uiso 0.236(4) 1 d PDU A 2
F13' F 0.6234(6) 0.851(3) 0.5033(6) 0.056(3) Uani 0.236(4) 1 d PDU A 2
F14' F 0.6353(8) 0.494(2) 0.4655(9) 0.050(4) Uani 0.236(4) 1 d PDU A 2
F15' F 0.7049(6) 0.732(3) 0.3724(6) 0.062(3) Uani 0.236(4) 1 d PDU A 2
F16' F 0.6954(9) 1.054(2) 0.4342(10) 0.060(3) Uani 0.236(4) 1 d PDU A 2
F17' F 0.7416(6) 0.734(3) 0.4885(7) 0.053(3) Uani 0.236(4) 1 d PDU A 2
C12A C 0.2594(3) 0.6093(14) 0.2963(5) 0.0318(16) Uiso 0.229(3) 1 d PDU A 3
C13A C 0.3213(4) 0.7582(17) 0.3042(6) 0.029(2) Uiso 0.229(3) 1 d PDU A 3
C14A C 0.3839(4) 0.6223(19) 0.3399(6) 0.029(2) Uiso 0.229(3) 1 d PDU A 3
C15A C 0.4440(4) 0.7834(18) 0.3557(6) 0.031(2) Uiso 0.229(3) 1 d PDU A 3
C16A C 0.5082(4) 0.6465(19) 0.3755(6) 0.034(2) Uiso 0.229(3) 1 d PDU A 3
C17A C 0.5667(4) 0.807(2) 0.4076(6) 0.036(2) Uiso 0.229(3) 1 d PDU A 3
C18A C 0.6323(4) 0.694(2) 0.4119(6) 0.047(2) Uiso 0.229(3) 1 d PDU A 3
C19A C 0.6906(5) 0.846(2) 0.4508(7) 0.055(2) Uiso 0.229(3) 1 d PDU A 3
F3A F 0.3183(7) 0.963(2) 0.3406(10) 0.027(5) Uiso 0.229(3) 1 d PDU A 3
F4A F 0.3250(7) 0.823(3) 0.2375(7) 0.030(4) Uiso 0.229(3) 1 d PDU A 3
F5A F 0.3911(5) 0.440(2) 0.2953(8) 0.030(3) Uiso 0.229(3) 1 d PDU A 3
F6A F 0.3781(5) 0.521(3) 0.4011(6) 0.029(3) Uiso 0.229(3) 1 d PDU A 3
F7A F 0.4426(5) 0.935(2) 0.4101(6) 0.032(3) Uiso 0.229(3) 1 d PDU A 3
F8A F 0.4420(6) 0.921(2) 0.2971(6) 0.039(4) Uiso 0.229(3) 1 d PDU A 3
F9A F 0.5161(5) 0.535(2) 0.3160(6) 0.031(3) Uiso 0.229(3) 1 d PDU A 3
F10A F 0.5046(8) 0.468(3) 0.4225(8) 0.033(5) Uiso 0.229(3) 1 d PDU A 3
F11A F 0.5651(5) 0.875(2) 0.4745(5) 0.039(3) Uiso 0.229(3) 1 d PDU A 3
F12A F 0.5611(8) 1.014(2) 0.3683(9) 0.041(5) Uiso 0.229(3) 1 d PDU A 3
F13A F 0.6378(6) 0.653(3) 0.3449(6) 0.057(3) Uani 0.229(3) 1 d PDU A 3
F14A F 0.6367(8) 0.477(2) 0.4439(9) 0.049(3) Uani 0.229(3) 1 d PDU A 3
F15A F 0.6875(7) 0.893(3) 0.5172(6) 0.070(3) Uani 0.229(3) 1 d PDU A 3
F16A F 0.6914(9) 1.048(3) 0.4129(10) 0.064(4) Uani 0.229(3) 1 d PDU A 3
F17A F 0.7443(5) 0.722(3) 0.4545(9) 0.056(3) Uani 0.229(3) 1 d PDU A 3
C12Z C 0.2599(3) 0.6059(15) 0.2961(5) 0.0319(17) Uiso 0.246(4) 1 d PDU A 4
C13Z C 0.3226(4) 0.732(2) 0.2937(6) 0.029(2) Uiso 0.246(4) 1 d PDU A 4
C14Z C 0.3832(4) 0.6506(19) 0.3499(5) 0.030(2) Uiso 0.246(4) 1 d PDU A 4
C15Z C 0.4466(4) 0.731(2) 0.3336(5) 0.031(2) Uiso 0.246(4) 1 d PDU A 4
C16Z C 0.5059(4) 0.717(2) 0.3977(5) 0.034(2) Uiso 0.246(4) 1 d PDU A 4
C17Z C 0.5701(4) 0.757(2) 0.3785(5) 0.039(2) Uiso 0.246(4) 1 d PDU A 4
C18Z C 0.6288(4) 0.793(2) 0.4417(5) 0.046(2) Uiso 0.246(4) 1 d PDU A 4
C19Z C 0.6933(5) 0.802(2) 0.4235(6) 0.054(2) Uiso 0.246(4) 1 d PDU A 4
F3Z F 0.3322(5) 0.707(3) 0.2272(5) 0.039(4) Uiso 0.246(4) 1 d PDU A 4
F4Z F 0.3148(5) 0.9717(15) 0.3030(7) 0.032(3) Uiso 0.246(4) 1 d PDU A 4
F5Z F 0.3816(5) 0.743(2) 0.4148(5) 0.030(3) Uiso 0.246(4) 1 d PDU A 4
F6Z F 0.3833(5) 0.4085(16) 0.3562(8) 0.028(3) Uiso 0.246(4) 1 d PDU A 4
F7Z F 0.4562(5) 0.592(2) 0.2795(5) 0.035(3) Uiso 0.246(4) 1 d PDU A 4
F8Z F 0.4401(7) 0.961(2) 0.3092(9) 0.028(4) Uiso 0.246(4) 1 d PDU A 4
F9Z F 0.4998(5) 0.890(2) 0.4459(6) 0.038(3) Uiso 0.246(4) 1 d PDU A 4
F10Z F 0.5068(7) 0.505(2) 0.4317(7) 0.043(4) Uiso 0.246(4) 1 d PDU A 4
F11Z F 0.5808(5) 0.5619(19) 0.3401(6) 0.043(3) Uiso 0.246(4) 1 d PDU A 4
F12Z F 0.5650(5) 0.9521(18) 0.3353(6) 0.034(3) Uiso 0.246(4) 1 d PDU A 4
F13Z F 0.6217(6) 1.003(2) 0.4754(7) 0.064(3) Uani 0.246(4) 1 d PDU A 4
F14Z F 0.6292(6) 0.617(3) 0.4903(7) 0.062(3) Uani 0.246(4) 1 d PDU A 4
F15Z F 0.7061(6) 0.597(2) 0.3943(8) 0.065(3) Uani 0.246(4) 1 d PDU A 4
F16Z F 0.6949(6) 0.985(3) 0.3784(8) 0.060(3) Uani 0.246(4) 1 d PDU A 4
F17Z F 0.7385(5) 0.849(3) 0.4835(6) 0.056(3) Uani 0.246(4) 1 d PDU A 4
N1 N 0.19285(18) 0.7226(7) 0.1860(2) 0.0311(9) Uani 1 1 d . A .
N2 N 0.14191(18) 0.8290(7) 0.1376(2) 0.0301(9) Uani 1 1 d . . .
O1 O 0.08071(17) 1.1320(7) 0.01962(18) 0.0427(9) 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
C1 N1 1.280(6) . ?
C1 C6 1.479(7) . ?
C1 C12 1.520(9) . ?
C1 C12' 1.535(9) . ?
C2 O1 1.412(6) . ?
C2 C3 1.510(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.476(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.465(6) . ?
C4 C5 1.509(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O1 1.418(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.370(7) . ?
C6 C11 1.392(7) . ?
C7 C8 1.367(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 F1 1.333(8) . ?
C12 F2 1.359(8) . ?
C12 C13 1.541(8) . ?
C13 F4 1.331(9) . ?
C13 F3 1.355(9) . ?
C13 C14 1.534(9) . ?
C14 F6 1.343(9) . ?
C14 F5 1.348(9) . ?
C14 C15 1.538(9) . ?
C15 F7 1.335(9) . ?
C15 F8 1.341(9) . ?
C15 C16 1.535(9) . ?
C16 F10 1.330(9) . ?
C16 F9 1.348(9) . ?
C16 C17 1.535(9) . ?
C17 F12 1.333(9) . ?
C17 F11 1.346(9) . ?
C17 C18 1.538(9) . ?
C18 F14 1.333(9) . ?
C18 F13 1.340(9) . ?
C18 C19 1.522(10) . ?
C19 F16 1.321(10) . ?
C19 F15 1.323(10) . ?
C19 F17 1.330(10) . ?
C12' F2' 1.326(9) . ?
C12' F1' 1.354(9) . ?
C12' C13' 1.543(9) . ?
C13' F3' 1.327(9) . ?
C13' F4' 1.355(10) . ?
C13' C14' 1.539(10) . ?
C14' F6' 1.326(10) . ?
C14' F5' 1.344(10) . ?
C14' C15' 1.549(10) . ?
C15' F8' 1.337(10) . ?
C15' F7' 1.342(10) . ?
C15' C16' 1.531(10) . ?
C16' F10' 1.336(10) . ?
C16' F9' 1.348(10) . ?
C16' C17' 1.542(10) . ?
C17' F11' 1.343(10) . ?
C17' F12' 1.349(10) . ?
C17' C18' 1.518(10) . ?
C18' F14' 1.334(10) . ?
C18' F13' 1.356(10) . ?
C18' C19' 1.525(10) . ?
C19' F15' 1.303(10) . ?
C19' F16' 1.332(11) . ?
C19' F17' 1.335(10) . ?
C13A F3A 1.330(9) . ?
C13A F4A 1.346(9) . ?
C13A C14A 1.542(10) . ?
C14A F6A 1.331(10) . ?
C14A F5A 1.348(10) . ?
C14A C15A 1.535(10) . ?
C15A F7A 1.339(9) . ?
C15A F8A 1.344(10) . ?
C15A C16A 1.537(10) . ?
C16A F9A 1.341(9) . ?
C16A F10A 1.344(10) . ?
C16A C17A 1.533(10) . ?
C17A F11A 1.343(10) . ?
C17A F12A 1.353(10) . ?
C17A C18A 1.527(10) . ?
C18A F14A 1.329(10) . ?
C18A F13A 1.335(10) . ?
C18A C19A 1.538(11) . ?
C19A F15A 1.312(10) . ?
C19A F16A 1.323(10) . ?
C19A F17A 1.330(10) . ?
C13Z F4Z 1.342(10) . ?
C13Z F3Z 1.346(10) . ?
C13Z C14Z 1.534(9) . ?
C14Z F6Z 1.333(9) . ?
C14Z F5Z 1.350(9) . ?
C14Z C15Z 1.542(10) . ?
C15Z F8Z 1.342(10) . ?
C15Z F7Z 1.343(9) . ?
C15Z C16Z 1.536(10) . ?
C16Z F10Z 1.330(9) . ?
C16Z F9Z 1.351(9) . ?
C16Z C17Z 1.534(9) . ?
C17Z F12Z 1.339(9) . ?
C17Z F11Z 1.351(9) . ?
C17Z C18Z 1.528(10) . ?
C18Z F14Z 1.339(9) . ?
C18Z F13Z 1.348(10) . ?
C18Z C19Z 1.518(10) . ?
C19Z F15Z 1.317(10) . ?
C19Z F16Z 1.328(10) . ?
C19Z F17Z 1.331(10) . ?
N1 N2 1.376(5) . ?

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
N1 C1 C6 129.1(4) . . ?
N1 C1 C12 111.5(5) . . ?
C6 C1 C12 119.2(5) . . ?
N1 C1 C12' 111.0(5) . . ?
C6 C1 C12' 119.7(5) . . ?
C12 C1 C12' 0.6(7) . . ?
O1 C2 C3 112.5(4) . . ?
O1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
O1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C2 108.6(4) . . ?
N2 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C5 109.2(4) . . ?
N2 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O1 C5 C4 111.5(4) . . ?
O1 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
O1 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C11 118.9(5) . . ?
C7 C6 C1 123.9(4) . . ?
C11 C6 C1 117.2(4) . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
F1 C12 F2 107.0(7) . . ?
F1 C12 C1 111.4(7) . . ?
F2 C12 C1 108.7(7) . . ?
F1 C12 C13 106.8(7) . . ?
F2 C12 C13 108.3(7) . . ?
C1 C12 C13 114.2(6) . . ?
F4 C13 F3 106.2(8) . . ?
F4 C13 C14 109.0(7) . . ?
F3 C13 C14 108.8(7) . . ?
F4 C13 C12 108.3(7) . . ?
F3 C13 C12 108.3(7) . . ?
C14 C13 C12 115.9(6) . . ?
F6 C14 F5 107.1(8) . . ?
F6 C14 C13 108.8(7) . . ?
F5 C14 C13 108.9(7) . . ?
F6 C14 C15 108.7(7) . . ?
F5 C14 C15 108.5(7) . . ?
C13 C14 C15 114.6(6) . . ?
F7 C15 F8 107.8(8) . . ?
F7 C15 C16 108.0(7) . . ?
F8 C15 C16 107.9(7) . . ?
F7 C15 C14 108.3(7) . . ?
F8 C15 C14 108.8(7) . . ?
C16 C15 C14 115.8(6) . . ?
F10 C16 F9 105.8(8) . . ?
F10 C16 C17 109.2(7) . . ?
F9 C16 C17 108.6(7) . . ?
F10 C16 C15 109.3(7) . . ?
F9 C16 C15 108.5(7) . . ?
C17 C16 C15 115.0(6) . . ?
F12 C17 F11 107.3(8) . . ?
F12 C17 C16 109.5(7) . . ?
F11 C17 C16 109.0(7) . . ?
F12 C17 C18 107.5(7) . . ?
F11 C17 C18 107.9(7) . . ?
C16 C17 C18 115.4(6) . . ?
F14 C18 F13 106.1(8) . . ?
F14 C18 C19 108.5(7) . . ?
F13 C18 C19 109.1(7) . . ?
F14 C18 C17 108.5(7) . . ?
F13 C18 C17 108.2(7) . . ?
C19 C18 C17 116.0(7) . . ?
F16 C19 F15 107.0(9) . . ?
F16 C19 F17 109.0(9) . . ?
F15 C19 F17 109.4(9) . . ?
F16 C19 C18 111.3(8) . . ?
F15 C19 C18 110.2(8) . . ?
F17 C19 C18 109.9(8) . . ?
F2' C12' F1' 107.1(8) . . ?
F2' C12' C1 111.0(7) . . ?
F1' C12' C1 108.2(7) . . ?
F2' C12' C13' 110.0(7) . . ?
F1' C12' C13' 106.0(7) . . ?
C1 C12' C13' 114.1(6) . . ?
F3' C13' F4' 107.1(9) . . ?
F3' C13' C14' 109.5(8) . . ?
F4' C13' C14' 106.2(8) . . ?
F3' C13' C12' 110.0(8) . . ?
F4' C13' C12' 106.9(8) . . ?
C14' C13' C12' 116.7(7) . . ?
F6' C14' F5' 107.8(9) . . ?
F6' C14' C13' 109.6(8) . . ?
F5' C14' C13' 107.9(8) . . ?
F6' C14' C15' 108.3(8) . . ?
F5' C14' C15' 107.7(8) . . ?
C13' C14' C15' 115.3(7) . . ?
F8' C15' F7' 107.4(9) . . ?
F8' C15' C16' 108.4(8) . . ?
F7' C15' C16' 109.3(7) . . ?
F8' C15' C14' 108.0(8) . . ?
F7' C15' C14' 107.5(7) . . ?
C16' C15' C14' 115.8(7) . . ?
F10' C16' F9' 106.1(9) . . ?
F10' C16' C15' 109.7(8) . . ?
F9' C16' C15' 108.9(7) . . ?
F10' C16' C17' 108.8(8) . . ?
F9' C16' C17' 107.4(7) . . ?
C15' C16' C17' 115.6(7) . . ?
F11' C17' F12' 105.6(9) . . ?
F11' C17' C18' 108.7(8) . . ?
F12' C17' C18' 109.8(8) . . ?
F11' C17' C16' 108.4(8) . . ?
F12' C17' C16' 108.6(8) . . ?
C18' C17' C16' 115.4(7) . . ?
F14' C18' F13' 104.2(9) . . ?
F14' C18' C17' 111.2(8) . . ?
F13' C18' C17' 108.3(8) . . ?
F14' C18' C19' 109.4(8) . . ?
F13' C18' C19' 105.7(8) . . ?
C17' C18' C19' 117.1(7) . . ?
F15' C19' F16' 110.1(10) . . ?
F15' C19' F17' 110.1(10) . . ?
F16' C19' F17' 107.5(10) . . ?
F15' C19' C18' 112.8(9) . . ?
F16' C19' C18' 107.5(9) . . ?
F17' C19' C18' 108.6(9) . . ?
F3A C13A F4A 107.2(9) . . ?
F3A C13A C14A 109.2(8) . . ?
F4A C13A C14A 107.0(8) . . ?
F6A C14A F5A 107.4(9) . . ?
F6A C14A C15A 109.2(8) . . ?
F5A C14A C15A 109.0(8) . . ?
F6A C14A C13A 109.0(7) . . ?
F5A C14A C13A 107.7(7) . . ?
C15A C14A C13A 114.2(7) . . ?
F7A C15A F8A 107.2(9) . . ?
F7A C15A C14A 109.2(7) . . ?
F8A C15A C14A 108.1(8) . . ?
F7A C15A C16A 107.9(7) . . ?
F8A C15A C16A 108.6(8) . . ?
C14A C15A C16A 115.6(7) . . ?
F9A C16A F10A 106.0(9) . . ?
F9A C16A C17A 109.5(7) . . ?
F10A C16A C17A 109.3(8) . . ?
F9A C16A C15A 108.2(7) . . ?
F10A C16A C15A 108.7(8) . . ?
C17A C16A C15A 114.8(7) . . ?
F11A C17A F12A 105.8(9) . . ?
F11A C17A C18A 107.9(8) . . ?
F12A C17A C18A 108.9(8) . . ?
F11A C17A C16A 109.1(8) . . ?
F12A C17A C16A 108.1(8) . . ?
C18A C17A C16A 116.6(7) . . ?
F14A C18A F13A 106.2(9) . . ?
F14A C18A C17A 110.2(8) . . ?
F13A C18A C17A 108.7(8) . . ?
F14A C18A C19A 107.9(8) . . ?
F13A C18A C19A 107.2(8) . . ?
C17A C18A C19A 116.1(7) . . ?
F15A C19A F16A 112.3(10) . . ?
F15A C19A F17A 107.7(10) . . ?
F16A C19A F17A 109.0(10) . . ?
F15A C19A C18A 109.8(9) . . ?
F16A C19A C18A 108.0(9) . . ?
F17A C19A C18A 110.0(9) . . ?
F4Z C13Z F3Z 106.2(9) . . ?
F4Z C13Z C14Z 107.8(8) . . ?
F3Z C13Z C14Z 109.0(7) . . ?
F6Z C14Z F5Z 106.9(9) . . ?
F6Z C14Z C13Z 109.6(7) . . ?
F5Z C14Z C13Z 108.8(7) . . ?
F6Z C14Z C15Z 108.6(7) . . ?
F5Z C14Z C15Z 107.9(7) . . ?
C13Z C14Z C15Z 114.8(7) . . ?
F8Z C15Z F7Z 106.8(9) . . ?
F8Z C15Z C16Z 108.4(8) . . ?
F7Z C15Z C16Z 109.3(7) . . ?
F8Z C15Z C14Z 108.4(8) . . ?
F7Z C15Z C14Z 108.1(7) . . ?
C16Z C15Z C14Z 115.4(7) . . ?
F10Z C16Z F9Z 105.8(9) . . ?
F10Z C16Z C17Z 109.8(8) . . ?
F9Z C16Z C17Z 108.2(7) . . ?
F10Z C16Z C15Z 109.7(8) . . ?
F9Z C16Z C15Z 107.9(7) . . ?
C17Z C16Z C15Z 115.0(7) . . ?
F12Z C17Z F11Z 107.2(8) . . ?
F12Z C17Z C18Z 107.9(7) . . ?
F11Z C17Z C18Z 108.2(7) . . ?
F12Z C17Z C16Z 108.8(7) . . ?
F11Z C17Z C16Z 107.8(7) . . ?
C18Z C17Z C16Z 116.5(7) . . ?
F14Z C18Z F13Z 105.4(9) . . ?
F14Z C18Z C19Z 109.6(8) . . ?
F13Z C18Z C19Z 107.7(8) . . ?
F14Z C18Z C17Z 108.4(8) . . ?
F13Z C18Z C17Z 108.5(8) . . ?
C19Z C18Z C17Z 116.6(7) . . ?
F15Z C19Z F16Z 109.2(9) . . ?
F15Z C19Z F17Z 110.1(9) . . ?
F16Z C19Z F17Z 106.4(9) . . ?
F15Z C19Z C18Z 111.8(8) . . ?
F16Z C19Z C18Z 110.3(8) . . ?
F17Z C19Z C18Z 108.9(8) . . ?
C1 N1 N2 121.4(4) . . ?
N1 N2 C4 108.5(4) . . ?
N1 N2 C3 116.4(4) . . ?
C4 N2 C3 109.4(4) . . ?
C2 O1 C5 109.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.089
