#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2017-11-14 at 16:19:21
#  Using CIFtbx version 3.0.4  1 Sep 2006
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.3
#  Request file    : c:\wingx\files\archive.reqdat
#  CIF files read  : up362 gemini project up362dc
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2017-11-14
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
#==============================================================================
#
# SUBMISSION DETAILS
# Name and address of author for correspondence
 
_publ_contact_author_name       'Valente, Edward'
_publ_contact_author_address
;
Department of Chemistry
University of Portland
5000 North Willamette Blvd.
Portland, OR 97203
;
_publ_contact_author_email       'valentee@up.edu'
_publ_contact_author_fax         ' '
_publ_contact_author_phone       '503-943-7389'
 
 
_publ_contact_letter
;
 Submission dated :2017-11-14
 
Please consider this CIF for submission to the Cambridge Crystallographic
Data Centre. I certify that all authors have seen and approved of this
submission, that all have made significant scientific contributions to the
work reported, and that all share responsibility and accountability for
the results.
 
This CIF  is submitted as a personal communication
 
This CIF is submitted as part of a journal submission
<Insert Journal details here>
 
<Insert NAME here>
;
 
 
#==============================================================================
#
# TITLE AND AUTHOR LIST
 
_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
 
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
 
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
?
?
;?
;
 
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_up362
 
_audit_creation_date                    2017-11-14T16:19:21-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_formula_moiety                'C15  H15  N1  O3  F3  Br1'
_chemical_formula_sum                   'C15 H15 Br F3 N O3'
_chemical_formula_weight                394.19
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/c'
_symmetry_space_group_name_Hall         '-P 2ybc'
_symmetry_Int_Tables_number             14
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                          14.3388(5)
_cell_length_b                          10.8672(4)
_cell_length_c                          10.7633(3)
_cell_angle_alpha                       90
_cell_angle_beta                        93.505(3)
_cell_angle_gamma                       90
_cell_volume                            1674.03(10)
_cell_formula_units_Z                   4
_cell_measurement_temperature           298(2)
_cell_measurement_reflns_used           3262
_cell_measurement_theta_min             3.5
_cell_measurement_theta_max             29.0
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_size_max                 0.7
_exptl_crystal_size_mid                 0.5
_exptl_crystal_size_min                 0.4
_exptl_crystal_density_diffrn           1.564
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    792
_exptl_crystal_description              prism
_exptl_crystal_color			colorless
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           2.498
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details          'CrysAlis (Oxford Diffraction)'
_exptl_absorpt_correction_T_min         0.84237
_exptl_absorpt_correction_T_max         1
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'fine-focus sealed tube'
_diffrn_ambient_temperature             298(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        CCD
_diffrn_detector_type                   'Oxford Diffraction Sapphire 3 CCD'
_diffrn_detector_area_resol_mean        16.0309
_diffrn_orient_matrix_ub_11             0.0369218
_diffrn_orient_matrix_ub_12             0.033536
_diffrn_orient_matrix_ub_13             -0.0249869
_diffrn_orient_matrix_ub_21             -0.0214562
_diffrn_orient_matrix_ub_22             0.0559568
_diffrn_orient_matrix_ub_23             0.0166724
_diffrn_orient_matrix_ub_31             0.0252241
_diffrn_orient_matrix_ub_32             -0.0015563
_diffrn_orient_matrix_ub_33             0.0587575
_diffrn_measurement_device              'κ-geometry diffractometer'
_diffrn_measurement_device_type         'Oxford Diffraction Gemini'
_diffrn_measurement_method              'phi and omega scans'
_diffrn_standards_number                2
_diffrn_standards_interval_count        50
_diffrn_standards_decay_%               <2%
_diffrn_reflns_av_R_equivalents         0.0512
_diffrn_reflns_av_unetI/netI            0.0676
_diffrn_reflns_number                   17908
_diffrn_reflns_limit_h_min              -21
_diffrn_reflns_limit_h_max              20
_diffrn_reflns_limit_k_min              -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -10
_diffrn_reflns_limit_l_max              15
_diffrn_reflns_theta_min                3.409
_diffrn_reflns_theta_max                32.272
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.998
_diffrn_measured_fraction_theta_max
                                        0.932
_diffrn_reflns_Laue_measured_fraction_full
                                        0.998
_diffrn_reflns_Laue_measured_fraction_max
                                        0.932
_diffrn_reflns_point_group_measured_fraction_full
                                        0.998
_diffrn_reflns_point_group_measured_fraction_max
                                        0.932
_reflns_Friedel_coverage                0
_reflns_number_total                    5540
_reflns_number_gt                       2668
_reflns_threshold_expression            'I > 2σ(I)'
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'CrysAlis (Oxford Diffraction)'
_computing_cell_refinement              'CrysAlis (Oxford Diffraction)'
_computing_data_reduction               'CrysAlis (Oxford Diffraction)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics           WinGX
_computing_publication_material         WinGX
 
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#
 
_atom_sites_solution_primary
                                   'direct - structure invariant direct methods'
_atom_sites_solution_secondary
                                   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens          geom
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0812P)²+0.1426P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                5540
_refine_ls_number_parameters            221
_refine_ls_number_restraints            30
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.1202
_refine_ls_R_factor_gt                  0.0522
_refine_ls_wR_factor_ref                0.1823
_refine_ls_wR_factor_gt                 0.1433
_refine_ls_goodness_of_fit_ref          1.003
_refine_ls_restrained_S_all             1.038
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.433
_refine_diff_density_min                -0.423
_refine_diff_density_rms                0.06
 
#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#
_refine_special_details
; 
Trifluoromethyl group is disordered over approximately trigonal locations
with occupancy factor 0.764(9) for the major conformer. C-F bonds lengths
were constrained to be equal, and F..F contacts were similarly constrained.
Fluorines of the minor  conformer were refined with isotropic librational
parameters.
; 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.017 0.01 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.29 2.46 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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
C1 C -0.0017(2) 0.0861(2) 0.2545(2) 0.0539(7) Uani 1 1 d . . . . .
C4 C -0.1501(2) 0.1246(3) 0.1648(3) 0.0653(8) Uani 1 1 d . . . . .
C5 C -0.0522(2) 0.1765(2) 0.1698(3) 0.0567(7) Uani 1 1 d . . . . .
H5 H -0.0508 0.2587 0.2073 0.068 Uiso 1 1 calc R U . . .
C6 C -0.2116(3) 0.1296(5) 0.0448(3) 0.0934(12) Uani 1 1 d . . . . .
H6A H -0.2071 0.2105 0.0076 0.112 Uiso 1 1 calc R U . . .
H6B H -0.1898 0.0696 -0.0136 0.112 Uiso 1 1 calc R U . . .
C7 C -0.3122(4) 0.1030(6) 0.0694(5) 0.131(2) Uani 1 1 d . . . . .
H7A H -0.3512 0.1237 -0.0044 0.157 Uiso 1 1 calc R U . . .
H7B H -0.3189 0.0154 0.084 0.157 Uiso 1 1 calc R U . . .
C8 C -0.3470(3) 0.1721(5) 0.1786(5) 0.1092(16) Uani 1 1 d . . . . .
C11 C -0.3592(4) 0.3060(6) 0.1617(7) 0.147(2) Uani 1 1 d . . . . .
H11A H -0.3895 0.3395 0.2313 0.221 Uiso 1 1 calc R U . . .
H11B H -0.3968 0.3215 0.0865 0.221 Uiso 1 1 calc R U . . .
H11C H -0.2992 0.3442 0.1564 0.221 Uiso 1 1 calc R U . . .
C12 C -0.4365(3) 0.1091(8) 0.2160(7) 0.180(3) Uani 1 1 d . . . . .
H12A H -0.4226 0.0262 0.2419 0.27 Uiso 1 1 calc R U . . .
H12B H -0.4815 0.1081 0.1462 0.27 Uiso 1 1 calc R U . . .
H12C H -0.4616 0.1535 0.2835 0.27 Uiso 1 1 calc R U . . .
C13 C 0.0910(2) 0.1036(3) 0.3161(2) 0.0525(6) Uani 1 1 d . . . . .
C14 C 0.1222(3) 0.0287(3) 0.4153(3) 0.0631(8) Uani 1 1 d . . . . .
H14 H 0.0851 -0.0361 0.4399 0.076 Uiso 1 1 calc R U . . .
C15 C 0.2069(2) 0.0501(4) 0.4766(3) 0.0719(9) Uani 1 1 d . . . . .
H15 H 0.2271 0 0.543 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2625(2) 0.1453(4) 0.4407(3) 0.0732(9) Uani 1 1 d . . . . .
C17 C 0.2325(3) 0.2201(4) 0.3433(3) 0.0771(9) Uani 1 1 d . . . . .
H17 H 0.2703 0.2841 0.3189 0.093 Uiso 1 1 calc R U . . .
C18 C 0.1473(2) 0.2008(3) 0.2820(3) 0.0677(8) Uani 1 1 d . . . . .
H18 H 0.127 0.2528 0.2174 0.081 Uiso 1 1 calc R U . . .
C19 C 0.3557(3) 0.1700(4) 0.5073(4) 0.1020(14) Uani 1 1 d D . . . .
N2 N -0.0494(2) -0.0118(2) 0.2703(3) 0.0651(7) Uani 1 1 d . . . . .
O3 O -0.1363(2) -0.00163(19) 0.2022(3) 0.0756(7) Uani 1 1 d . . . . .
O9 O -0.28239(17) 0.1415(3) 0.2821(3) 0.1024(9) Uani 1 1 d . . . . .
O10 O -0.19071(16) 0.1918(2) 0.2602(2) 0.0787(7) Uani 1 1 d . . . . .
F1 F 0.4047(3) 0.2571(6) 0.4586(6) 0.156(3) Uani 0.764(9) 1 d D . P A 1
F2 F 0.3533(3) 0.1844(9) 0.6251(4) 0.197(4) Uani 0.764(9) 1 d D . P A 1
F3 F 0.4132(3) 0.0734(5) 0.4977(6) 0.166(3) Uani 0.764(9) 1 d D . P A 1
Br Br 0.00333(3) 0.17974(4) 0.00936(3) 0.0814(2) Uani 1 1 d . . . . .
F1A F 0.3500(9) 0.2848(8) 0.5522(13) 0.104(5) Uiso 0.236(9) 1 d D . P A 2
F3A F 0.4263(9) 0.1695(18) 0.4405(13) 0.132(6) Uiso 0.236(9) 1 d D . P A 2
F2A F 0.3734(11) 0.1087(11) 0.6072(10) 0.108(5) Uiso 0.236(9) 1 d D . P A 2
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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 N2 1.281(3) . ?
C1 C13 1.461(4) . ?
C1 C5 1.497(4) . ?
C4 O10 1.414(4) . ?
C4 O3 1.440(4) . ?
C4 C5 1.511(4) . ?
C4 C6 1.520(4) . ?
C5 Br 1.945(3) . ?
C5 H5 0.98 . ?
C6 C7 1.511(6) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 C8 1.506(8) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 O9 1.443(5) . ?
C8 C11 1.476(7) . ?
C8 C12 1.530(7) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C18 1.393(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.366(5) . ?
C14 H14 0.93 . ?
C15 C16 1.376(5) . ?
C15 H15 0.93 . ?
C16 C17 1.375(5) . ?
C16 C19 1.501(6) . ?
C17 C18 1.368(5) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 F3A 1.276(7) . ?
C19 F2A 1.277(7) . ?
C19 F2 1.280(5) . ?
C19 F1 1.307(5) . ?
C19 F1A 1.342(7) . ?
C19 F3 1.343(5) . ?
N2 O3 1.411(4) . ?
O9 O10 1.456(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
N2 C1 C13 121.7(3) . . ?
N2 C1 C5 112.5(3) . . ?
C13 C1 C5 125.7(3) . . ?
O10 C4 O3 110.1(3) . . ?
O10 C4 C5 101.8(2) . . ?
O3 C4 C5 103.5(3) . . ?
O10 C4 C6 110.9(3) . . ?
O3 C4 C6 109.5(3) . . ?
C5 C4 C6 120.4(3) . . ?
C1 C5 C4 101.0(2) . . ?
C1 C5 Br 110.1(2) . . ?
C4 C5 Br 113.9(2) . . ?
C1 C5 H5 110.5 . . ?
C4 C5 H5 110.5 . . ?
Br C5 H5 110.5 . . ?
C7 C6 C4 110.8(3) . . ?
C7 C6 H6A 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 114.0(4) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O9 C8 C11 112.8(5) . . ?
O9 C8 C7 105.1(4) . . ?
C11 C8 C7 116.0(5) . . ?
O9 C8 C12 101.8(4) . . ?
C11 C8 C12 112.3(5) . . ?
C7 C8 C12 107.8(6) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 C1 120.4(3) . . ?
C14 C13 C1 120.8(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 C19 119.1(4) . . ?
C15 C16 C19 121.0(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
F3A C19 F2A 110.4(9) . . ?
F2 C19 F1 110.9(5) . . ?
F3A C19 F1A 105.9(8) . . ?
F2A C19 F1A 101.3(7) . . ?
F2 C19 F3 103.1(5) . . ?
F1 C19 F3 100.8(4) . . ?
F3A C19 C16 116.3(8) . . ?
F2A C19 C16 115.7(8) . . ?
F2 C19 C16 114.7(4) . . ?
F1 C19 C16 115.0(4) . . ?
F1A C19 C16 105.5(6) . . ?
F3 C19 C16 110.8(4) . . ?
C1 N2 O3 109.1(2) . . ?
N2 O3 C4 108.8(2) . . ?
C8 O9 O10 109.4(3) . . ?
C4 O10 O9 109.9(3) . . ?
 
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
N2 C1 C5 C4 13.8(3) . . . . ?
C13 C1 C5 C4 -165.3(3) . . . . ?
N2 C1 C5 Br -106.9(2) . . . . ?
C13 C1 C5 Br 74.0(3) . . . . ?
O10 C4 C5 C1 93.7(3) . . . . ?
O3 C4 C5 C1 -20.6(3) . . . . ?
C6 C4 C5 C1 -143.3(3) . . . . ?
O10 C4 C5 Br -148.30(19) . . . . ?
O3 C4 C5 Br 97.4(2) . . . . ?
C6 C4 C5 Br -25.3(4) . . . . ?
O10 C4 C6 C7 -47.1(5) . . . . ?
O3 C4 C6 C7 74.6(5) . . . . ?
C5 C4 C6 C7 -165.6(4) . . . . ?
C4 C6 C7 C8 46.5(6) . . . . ?
C6 C7 C8 O9 -55.3(5) . . . . ?
C6 C7 C8 C11 69.9(6) . . . . ?
C6 C7 C8 C12 -163.3(4) . . . . ?
N2 C1 C13 C18 169.5(3) . . . . ?
C5 C1 C13 C18 -11.4(4) . . . . ?
N2 C1 C13 C14 -14.8(4) . . . . ?
C5 C1 C13 C14 164.3(3) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
C1 C13 C14 C15 -176.5(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C14 C15 C16 C19 179.9(4) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C19 C16 C17 C18 -179.0(3) . . . . ?
C16 C17 C18 C13 -1.3(6) . . . . ?
C14 C13 C18 C17 1.5(5) . . . . ?
C1 C13 C18 C17 177.3(3) . . . . ?
C17 C16 C19 F3A -57.5(11) . . . . ?
C15 C16 C19 F3A 123.1(10) . . . . ?
C17 C16 C19 F2A 170.5(8) . . . . ?
C15 C16 C19 F2A -8.9(9) . . . . ?
C17 C16 C19 F2 124.9(6) . . . . ?
C15 C16 C19 F2 -54.4(7) . . . . ?
C17 C16 C19 F1 -5.5(7) . . . . ?
C15 C16 C19 F1 175.2(5) . . . . ?
C17 C16 C19 F1A 59.5(8) . . . . ?
C15 C16 C19 F1A -119.8(7) . . . . ?
C17 C16 C19 F3 -118.9(5) . . . . ?
C15 C16 C19 F3 61.7(6) . . . . ?
C13 C1 N2 O3 178.6(2) . . . . ?
C5 C1 N2 O3 -0.6(3) . . . . ?
C1 N2 O3 C4 -14.0(4) . . . . ?
O10 C4 O3 N2 -86.2(3) . . . . ?
C5 C4 O3 N2 22.0(3) . . . . ?
C6 C4 O3 N2 151.6(3) . . . . ?
C11 C8 O9 O10 -61.3(5) . . . . ?
C7 C8 O9 O10 65.9(5) . . . . ?
C12 C8 O9 O10 178.2(5) . . . . ?
O3 C4 O10 O9 -62.4(3) . . . . ?
C5 C4 O10 O9 -171.7(2) . . . . ?
C6 C4 O10 O9 59.0(3) . . . . ?
C8 O9 O10 C4 -71.5(4) . . . . ?
 
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./
 
# END of CIF
