# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_dm16853_0m
_database_code_depnum_ccdc_archive 'CCDC 1538133'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 F2 N2 O2'
_chemical_formula_weight         388.45

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'

_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                   8.7598(9)
_cell_length_b                   25.852(3)
_cell_length_c                   8.8958(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.431(2)
_cell_angle_gamma                90
_cell_volume                     2001.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    3234
_cell_measurement_theta_min      4.679
_cell_measurement_theta_max      54.431

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13847
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         25.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3727
_reflns_number_gt                2855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+0.6660P] 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     SHELXL
_refine_ls_extinction_coef       0.0052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3727
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.22214(11) 0.54339(4) 0.70941(10) 0.0277(2) Uani 1 1 d . . . . .
F2 F 0.42064(10) 0.50412(4) 0.82951(11) 0.0279(2) Uani 1 1 d . . . . .
N1 N 0.04750(15) 0.63172(5) 0.86522(15) 0.0209(3) Uani 1 1 d . . . . .
N2 N 0.18315(16) 0.43463(5) 0.69089(15) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.11738(13) 0.44598(4) 0.92848(12) 0.0274(3) Uani 1 1 d . . . . .
O2 O 0.26653(13) 0.66160(4) 0.78067(12) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.18175(18) 0.46130(6) 0.81947(18) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.26594(18) 0.51382(6) 0.83540(17) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.24300(18) 0.54293(6) 0.97797(17) 0.0208(4) Uani 1 1 d . . . . .
H3A H 0.2977 0.5242 1.0649 0.025 Uiso 1 1 calc R U . . .
H3B H 0.1322 0.5424 0.9907 0.025 Uiso 1 1 calc R U . . .
C4 C 0.29834(18) 0.59988(6) 0.98438(17) 0.0194(4) Uani 1 1 d . . . . .
C5 C 0.46824(18) 0.60447(7) 0.95686(18) 0.0241(4) Uani 1 1 d . . . . .
H5A H 0.5019 0.6404 0.9719 0.036 Uiso 1 1 calc R U . . .
H5B H 0.4800 0.5938 0.8531 0.036 Uiso 1 1 calc R U . . .
H5C H 0.5309 0.5821 1.0281 0.036 Uiso 1 1 calc R U . . .
C6 C 0.20287(18) 0.63363(6) 0.86490(17) 0.0189(3) Uani 1 1 d . . . . .
C7 C -0.06510(18) 0.66044(6) 0.77290(17) 0.0204(4) Uani 1 1 d . . . . .
C8 C -0.03030(19) 0.69681(6) 0.66601(18) 0.0240(4) Uani 1 1 d . . . . .
H8 H 0.0736 0.7037 0.6517 0.029 Uiso 1 1 calc R U . . .
C9 C -0.1486(2) 0.72296(6) 0.58069(18) 0.0268(4) Uani 1 1 d . . . . .
H9 H -0.1245 0.7478 0.5082 0.032 Uiso 1 1 calc R U . . .
C10 C -0.3001(2) 0.71351(7) 0.59933(19) 0.0298(4) Uani 1 1 d . . . . .
H10 H -0.3799 0.7316 0.5401 0.036 Uiso 1 1 calc R U . . .
C11 C -0.3347(2) 0.67744(7) 0.7053(2) 0.0310(4) Uani 1 1 d . . . . .
H11 H -0.4389 0.6708 0.7193 0.037 Uiso 1 1 calc R U . . .
C12 C -0.21797(19) 0.65091(7) 0.79106(18) 0.0258(4) Uani 1 1 d . . . . .
H12 H -0.2428 0.6260 0.8629 0.031 Uiso 1 1 calc R U . . .
C13 C 0.28751(18) 0.62411(6) 1.14153(17) 0.0207(4) Uani 1 1 d . . . . .
C14 C 0.2709(2) 0.67700(7) 1.1547(2) 0.0355(5) Uani 1 1 d . . . . .
H14 H 0.2528 0.6974 1.0655 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2800(2) 0.70116(8) 1.2944(2) 0.0411(5) Uani 1 1 d . . . . .
H15 H 0.2693 0.7377 1.3000 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3045(2) 0.67247(7) 1.42485(19) 0.0308(4) Uani 1 1 d . . . . .
H16 H 0.3100 0.6888 1.5209 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3209(2) 0.61993(8) 1.4145(2) 0.0357(5) Uani 1 1 d . . . . .
H17 H 0.3376 0.5998 1.5041 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3135(2) 0.59588(7) 1.27431(19) 0.0318(4) Uani 1 1 d . . . . .
H18 H 0.3264 0.5595 1.2694 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1045(2) 0.38422(7) 0.6810(2) 0.0346(4) Uani 1 1 d . . . . .
H19A H 0.0759 0.3753 0.5733 0.041 Uiso 1 1 calc R U . . .
H19B H 0.0088 0.3867 0.7302 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2048(3) 0.34174(8) 0.7563(2) 0.0497(6) Uani 1 1 d . . . . .
H20A H 0.3020 0.3404 0.7115 0.075 Uiso 1 1 calc R U . . .
H20B H 0.1518 0.3085 0.7413 0.075 Uiso 1 1 calc R U . . .
H20C H 0.2256 0.3489 0.8648 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2697(2) 0.44652(7) 0.56233(19) 0.0317(4) Uani 1 1 d . . . . .
H21A H 0.3237 0.4149 0.5344 0.038 Uiso 1 1 calc R U . . .
H21B H 0.3486 0.4729 0.5943 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1690(3) 0.46623(8) 0.4242(2) 0.0420(5) Uani 1 1 d . . . . .
H22A H 0.0817 0.4428 0.4007 0.063 Uiso 1 1 calc R U . . .
H22B H 0.2292 0.4678 0.3378 0.063 Uiso 1 1 calc R U . . .
H22C H 0.1311 0.5009 0.4448 0.063 Uiso 1 1 calc R U . . .
H1 H 0.008(2) 0.6117(7) 0.931(2) 0.028(5) Uiso 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
F1 C2 1.3753(18) . ?
F2 C2 1.3850(18) . ?
N1 C6 1.362(2) . ?
N1 C7 1.420(2) . ?
N1 H1 0.879(18) . ?
N2 C1 1.337(2) . ?
N2 C19 1.472(2) . ?
N2 C21 1.474(2) . ?
O1 C1 1.2401(19) . ?
O2 C6 1.2201(18) . ?
C1 C2 1.544(2) . ?
C2 C3 1.507(2) . ?
C3 C4 1.549(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.540(2) . ?
C4 C13 1.544(2) . ?
C4 C6 1.546(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C12 1.389(2) . ?
C7 C8 1.395(2) . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.382(2) . ?
C13 C18 1.385(2) . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.515(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.519(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 N1 C7 127.52(14) . . ?
C6 N1 H1 119.2(12) . . ?
C7 N1 H1 113.2(12) . . ?
C1 N2 C19 117.29(14) . . ?
C1 N2 C21 127.67(14) . . ?
C19 N2 C21 114.62(14) . . ?
O1 C1 N2 123.56(15) . . ?
O1 C1 C2 117.62(14) . . ?
N2 C1 C2 118.82(14) . . ?
F1 C2 F2 104.75(11) . . ?
F1 C2 C3 110.91(13) . . ?
F2 C2 C3 110.21(13) . . ?
F1 C2 C1 109.10(13) . . ?
F2 C2 C1 107.25(12) . . ?
C3 C2 C1 114.14(13) . . ?
C2 C3 C4 115.77(12) . . ?
C2 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C13 105.73(13) . . ?
C5 C4 C6 107.76(12) . . ?
C13 C4 C6 108.05(12) . . ?
C5 C4 C3 111.81(13) . . ?
C13 C4 C3 111.60(12) . . ?
C6 C4 C3 111.60(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 N1 123.25(15) . . ?
O2 C6 C4 120.49(14) . . ?
N1 C6 C4 116.20(13) . . ?
C12 C7 C8 119.08(15) . . ?
C12 C7 N1 117.15(14) . . ?
C8 C7 N1 123.77(15) . . ?
C9 C8 C7 119.59(16) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 121.17(16) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.29(16) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.24(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.63(16) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 117.26(15) . . ?
C14 C13 C4 119.72(14) . . ?
C18 C13 C4 122.49(15) . . ?
C13 C14 C15 121.75(16) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 120.16(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.09(16) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.64(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 121.10(17) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
N2 C19 C20 111.77(16) . . ?
N2 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 113.28(16) . . ?
N2 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N2 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C19 N2 C1 O1 -0.5(2) . . . . ?
C21 N2 C1 O1 -172.69(16) . . . . ?
C19 N2 C1 C2 178.73(14) . . . . ?
C21 N2 C1 C2 6.6(2) . . . . ?
O1 C1 C2 F1 -131.38(14) . . . . ?
N2 C1 C2 F1 49.31(19) . . . . ?
O1 C1 C2 F2 115.68(15) . . . . ?
N2 C1 C2 F2 -63.63(18) . . . . ?
O1 C1 C2 C3 -6.7(2) . . . . ?
N2 C1 C2 C3 173.99(14) . . . . ?
F1 C2 C3 C4 -44.91(18) . . . . ?
F2 C2 C3 C4 70.63(17) . . . . ?
C1 C2 C3 C4 -168.62(13) . . . . ?
C2 C3 C4 C5 -55.03(18) . . . . ?
C2 C3 C4 C13 -173.23(13) . . . . ?
C2 C3 C4 C6 65.76(17) . . . . ?
C7 N1 C6 O2 -0.2(3) . . . . ?
C7 N1 C6 C4 176.90(14) . . . . ?
C5 C4 C6 O2 -7.0(2) . . . . ?
C13 C4 C6 O2 106.81(16) . . . . ?
C3 C4 C6 O2 -130.13(15) . . . . ?
C5 C4 C6 N1 175.81(13) . . . . ?
C13 C4 C6 N1 -70.37(17) . . . . ?
C3 C4 C6 N1 52.69(18) . . . . ?
C6 N1 C7 C12 178.41(15) . . . . ?
C6 N1 C7 C8 -1.1(2) . . . . ?
C12 C7 C8 C9 0.4(2) . . . . ?
N1 C7 C8 C9 179.89(15) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C8 C7 C12 C11 -0.6(2) . . . . ?
N1 C7 C12 C11 179.91(15) . . . . ?
C5 C4 C13 C14 84.19(18) . . . . ?
C6 C4 C13 C14 -31.0(2) . . . . ?
C3 C4 C13 C14 -154.02(15) . . . . ?
C5 C4 C13 C18 -87.26(18) . . . . ?
C6 C4 C13 C18 157.57(15) . . . . ?
C3 C4 C13 C18 34.5(2) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
C4 C13 C14 C15 -171.76(18) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C4 C13 C18 C17 172.25(16) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C1 N2 C19 C20 -82.1(2) . . . . ?
C21 N2 C19 C20 91.10(19) . . . . ?
C1 N2 C21 C22 -107.4(2) . . . . ?
C19 N2 C21 C22 80.24(19) . . . . ?

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
N1 H1 O1 0.879(18) 2.304(19) 3.1752(18) 171.1(16) 3_567
C21 H21B F2 0.99 2.27 2.985(2) 128.6 .
C8 H8 O2 0.95 2.22 2.835(2) 121.7 .
C3 H3B O1 0.99 2.40 3.3659(19) 166.5 3_567

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4



