# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
# 
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data_cu_160121a
_database_code_depnum_ccdc_archive 'CCDC 1478866'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Dimethyl-2-(1-(4-bromophenyl)allyl)-2-fluoromalonate '
_chemical_name_common            no
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Br F O4'
_chemical_formula_sum            'C14 H14 Br F O4'
_chemical_formula_weight         345.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.6347(7)
_cell_length_b                   5.7454(4)
_cell_length_c                   25.1891(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.578(2)
_cell_angle_gamma                90
_cell_volume                     1534.16(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      4.17
_cell_measurement_theta_max      68.54

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.4584
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.854
_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III COMS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13577
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.520
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_full        66.586
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             5247
_reflns_number_gt                4945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    0.936

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0840P)²+0.5010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0056(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1947 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.014(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5247
_refine_ls_number_parameters     366
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Br1 Br 0.39050(13) 0.2604(3) 0.41846(3) 0.1488(6) Uani 1 1 d . . . . .
Br2 Br 1.21431(9) 0.5086(4) 0.94902(5) 0.1555(6) Uani 1 1 d . . . . .
F1 F 0.1639(5) 0.7452(7) 0.64375(16) 0.1000(12) Uani 1 1 d . . . . .
F2 F 0.6017(4) 0.3688(6) 0.85463(19) 0.0939(12) Uani 1 1 d . . . . .
O1 O 0.3987(5) 0.6455(9) 0.6728(3) 0.1098(18) Uani 1 1 d . . . . .
O2 O 0.3526(3) 0.2738(7) 0.68481(15) 0.0704(9) Uani 1 1 d . . . . .
O3 O 0.0786(4) 0.7028(7) 0.7361(2) 0.0852(12) Uani 1 1 d . . . . .
O4 O 0.1183(4) 0.3210(7) 0.73912(14) 0.0688(9) Uani 1 1 d . . . . .
O5 O 0.3861(4) 0.5186(8) 0.8094(2) 0.0934(14) Uani 1 1 d . . . . .
O6 O 0.4520(3) 0.8832(6) 0.81455(19) 0.0715(10) Uani 1 1 d . . . . .
O7 O 0.6942(4) 0.8191(8) 0.77309(16) 0.0794(11) Uani 1 1 d . . . . .
O8 O 0.7373(5) 0.4419(10) 0.7732(3) 0.113(2) Uani 1 1 d . . . . .
C1 C 0.1190(6) 0.3428(10) 0.6263(2) 0.0687(13) Uani 1 1 d . . . . .
H1 H 0.1292 0.1909 0.6439 0.082 Uiso 1 1 calc R U . . .
C2 C 0.1846(6) 0.3285(10) 0.5750(2) 0.0727(14) Uani 1 1 d . . . . .
C3 C 0.1692(11) 0.4949(19) 0.5361(3) 0.123(3) Uani 1 1 d . . . . .
H3 H 0.1166 0.6213 0.5407 0.148 Uiso 1 1 calc R U . . .
C4 C 0.2316(13) 0.477(2) 0.4896(3) 0.141(4) Uani 1 1 d . . . . .
H4 H 0.2229 0.5935 0.4640 0.169 Uiso 1 1 calc R U . . .
C5 C 0.3055(8) 0.2882(16) 0.4819(2) 0.097(2) Uani 1 1 d . . . . .
C6 C 0.3242(9) 0.1252(16) 0.5194(3) 0.100(2) Uani 1 1 d . . . . .
H6 H 0.3783 0.0012 0.5146 0.119 Uiso 1 1 calc R U . . .
C7 C 0.2618(7) 0.1426(12) 0.5661(2) 0.0849(17) Uani 1 1 d . . . . .
H7 H 0.2727 0.0259 0.5916 0.102 Uiso 1 1 calc R U . . .
C8 C -0.0201(8) 0.3903(18) 0.6183(3) 0.104(2) Uani 1 1 d . . . . .
H8 H -0.0462 0.5262 0.6007 0.124 Uiso 1 1 calc R U . . .
C9 C -0.1046(9) 0.256(3) 0.6343(4) 0.145(4) Uani 1 1 d . . . . .
H9A H -0.0814 0.1183 0.6520 0.174 Uiso 1 1 calc R U . . .
H9B H -0.1894 0.2945 0.6281 0.174 Uiso 1 1 calc R U . . .
C10 C 0.1820(5) 0.5255(9) 0.6650(2) 0.0654(11) Uani 1 1 d . . . . .
C11 C 0.3250(5) 0.4911(10) 0.6746(2) 0.0673(12) Uani 1 1 d . . . . .
C12 C 0.4851(6) 0.2116(15) 0.6929(3) 0.093(2) Uani 1 1 d . . . . .
H12A H 0.5291 0.2702 0.6639 0.140 Uiso 1 1 calc R U . . .
H12B H 0.4932 0.0452 0.6945 0.140 Uiso 1 1 calc R U . . .
H12C H 0.5206 0.2781 0.7257 0.140 Uiso 1 1 calc R U . . .
C13 C 0.1192(4) 0.5296(10) 0.7180(2) 0.0612(11) Uani 1 1 d . . . . .
C14 C 0.0593(6) 0.3014(15) 0.7885(3) 0.0878(19) Uani 1 1 d . . . . .
H14A H 0.1105 0.3783 0.8164 0.132 Uiso 1 1 calc R U . . .
H14B H 0.0506 0.1401 0.7975 0.132 Uiso 1 1 calc R U . . .
H14C H -0.0226 0.3729 0.7847 0.132 Uiso 1 1 calc R U . . .
C15 C 0.6574(5) 0.7537(9) 0.88389(18) 0.0608(10) Uani 1 1 d . . . . .
H15 H 0.6556 0.9145 0.8709 0.073 Uiso 1 1 calc R U . . .
C16 C 0.7937(5) 0.6907(10) 0.90027(19) 0.0662(12) Uani 1 1 d . . . . .
C17 C 0.8257(6) 0.4910(15) 0.9286(3) 0.0898(18) Uani 1 1 d . . . . .
H17 H 0.7625 0.3920 0.9384 0.108 Uiso 1 1 calc R U . . .
C18 C 0.9525(8) 0.4351(15) 0.9427(3) 0.099(2) Uani 1 1 d . . . . .
H18 H 0.9735 0.2997 0.9616 0.118 Uiso 1 1 calc R U . . .
C19 C 1.0445(6) 0.5826(15) 0.9283(3) 0.0882(19) Uani 1 1 d . . . . .
C20 C 1.0143(6) 0.7853(18) 0.9014(3) 0.096(2) Uani 1 1 d . . . . .
H20 H 1.0780 0.8868 0.8931 0.115 Uiso 1 1 calc R U . . .
C21 C 0.8891(6) 0.8393(12) 0.8866(2) 0.0793(15) Uani 1 1 d . . . . .
H21 H 0.8692 0.9747 0.8675 0.095 Uiso 1 1 calc R U . . .
C22 C 0.5751(7) 0.7401(16) 0.9294(2) 0.0894(18) Uani 1 1 d . . . . .
H22 H 0.5719 0.6008 0.9480 0.107 Uiso 1 1 calc R U . . .
C23 C 0.5069(9) 0.918(2) 0.9442(4) 0.123(3) Uani 1 1 d . . . . .
H23A H 0.5087 1.0587 0.9261 0.148 Uiso 1 1 calc R U . . .
H23B H 0.4571 0.9019 0.9727 0.148 Uiso 1 1 calc R U . . .
C24 C 0.6028(5) 0.5955(7) 0.8379(2) 0.0609(11) Uani 1 1 d . . . . .
C25 C 0.4664(4) 0.6596(9) 0.8194(2) 0.0588(11) Uani 1 1 d . . . . .
C26 C 0.3252(5) 0.9635(11) 0.8013(3) 0.0851(18) Uani 1 1 d . . . . .
H26A H 0.2999 0.9249 0.7649 0.128 Uiso 1 1 calc R U . . .
H26B H 0.3218 1.1292 0.8058 0.128 Uiso 1 1 calc R U . . .
H26C H 0.2692 0.8899 0.8242 0.128 Uiso 1 1 calc R U . . .
C27 C 0.6862(5) 0.6066(11) 0.7906(3) 0.0710(15) Uani 1 1 d . . . . .
C28 C 0.7690(7) 0.858(2) 0.7294(3) 0.112(3) Uani 1 1 d . . . . .
H28A H 0.8367 0.7466 0.7307 0.168 Uiso 1 1 calc R U . . .
H28B H 0.8032 1.0122 0.7315 0.168 Uiso 1 1 calc R U . . .
H28C H 0.7175 0.8399 0.6966 0.168 Uiso 1 1 calc R U . . .


_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
Br1 C5 1.905(7) . ?
Br2 C19 1.888(6) . ?
F1 C10 1.379(6) . ?
F2 C24 1.369(6) . ?
O1 C11 1.187(7) . ?
O2 C11 1.303(7) . ?
O2 C12 1.452(7) . ?
O3 C13 1.190(7) . ?
O4 C13 1.311(7) . ?
O4 C14 1.443(7) . ?
O5 C25 1.189(6) . ?
O6 C25 1.299(6) . ?
O6 C26 1.440(7) . ?
O7 C27 1.303(8) . ?
O7 C28 1.426(8) . ?
O8 C27 1.192(7) . ?
C1 C8 1.502(10) . ?
C1 C2 1.519(8) . ?
C1 C10 1.548(7) . ?
C2 C3 1.370(10) . ?
C2 C7 1.377(9) . ?
C3 C4 1.393(14) . ?
C4 C5 1.362(15) . ?
C5 C6 1.334(12) . ?
C6 C7 1.398(10) . ?
C8 C9 1.274(15) . ?
C10 C11 1.534(8) . ?
C10 C13 1.541(7) . ?
C15 C22 1.498(7) . ?
C15 C16 1.519(8) . ?
C15 C24 1.548(7) . ?
C16 C17 1.379(9) . ?
C16 C21 1.390(8) . ?
C17 C18 1.404(10) . ?
C18 C19 1.365(12) . ?
C19 C20 1.371(12) . ?
C20 C21 1.389(10) . ?
C22 C23 1.324(14) . ?
C24 C25 1.532(7) . ?
C24 C27 1.542(8) . ?

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
C11 O2 C12 117.7(5) . . ?
C13 O4 C14 116.0(5) . . ?
C25 O6 C26 116.1(4) . . ?
C27 O7 C28 117.6(6) . . ?
C8 C1 C2 114.2(5) . . ?
C8 C1 C10 109.4(5) . . ?
C2 C1 C10 111.5(5) . . ?
C3 C2 C7 117.6(6) . . ?
C3 C2 C1 122.3(7) . . ?
C7 C2 C1 120.1(5) . . ?
C2 C3 C4 120.8(9) . . ?
C5 C4 C3 119.9(8) . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 Br1 118.8(7) . . ?
C4 C5 Br1 120.3(6) . . ?
C5 C6 C7 119.4(8) . . ?
C2 C7 C6 121.4(6) . . ?
C9 C8 C1 124.0(11) . . ?
F1 C10 C11 106.6(5) . . ?
F1 C10 C13 105.4(4) . . ?
C11 C10 C13 111.0(4) . . ?
F1 C10 C1 109.7(5) . . ?
C11 C10 C1 112.7(4) . . ?
C13 C10 C1 111.1(4) . . ?
O1 C11 O2 125.8(6) . . ?
O1 C11 C10 123.1(6) . . ?
O2 C11 C10 111.1(4) . . ?
O3 C13 O4 126.5(5) . . ?
O3 C13 C10 122.7(5) . . ?
O4 C13 C10 110.8(4) . . ?
C22 C15 C16 112.5(5) . . ?
C22 C15 C24 109.5(5) . . ?
C16 C15 C24 110.9(4) . . ?
C17 C16 C21 118.9(6) . . ?
C17 C16 C15 122.0(5) . . ?
C21 C16 C15 119.1(5) . . ?
C16 C17 C18 120.9(7) . . ?
C19 C18 C17 119.0(7) . . ?
C18 C19 C20 120.9(6) . . ?
C18 C19 Br2 118.5(6) . . ?
C20 C19 Br2 120.5(6) . . ?
C19 C20 C21 120.2(7) . . ?
C20 C21 C16 119.9(7) . . ?
C23 C22 C15 122.8(8) . . ?
F2 C24 C25 106.9(4) . . ?
F2 C24 C27 107.2(5) . . ?
C25 C24 C27 110.1(4) . . ?
F2 C24 C15 109.9(4) . . ?
C25 C24 C15 112.1(4) . . ?
C27 C24 C15 110.4(4) . . ?
O5 C25 O6 125.2(5) . . ?
O5 C25 C24 123.2(5) . . ?
O6 C25 C24 111.6(4) . . ?
O8 C27 O7 125.1(7) . . ?
O8 C27 C24 123.9(7) . . ?
O7 C27 C24 111.0(4) . . ?

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
C8 C1 C2 C3 49.4(10) . . . . ?
C10 C1 C2 C3 -75.4(9) . . . . ?
C8 C1 C2 C7 -130.0(7) . . . . ?
C10 C1 C2 C7 105.2(7) . . . . ?
C7 C2 C3 C4 -1.1(15) . . . . ?
C1 C2 C3 C4 179.5(9) . . . . ?
C2 C3 C4 C5 2.2(18) . . . . ?
C3 C4 C5 C6 -3.4(17) . . . . ?
C3 C4 C5 Br1 179.6(9) . . . . ?
C4 C5 C6 C7 3.4(14) . . . . ?
Br1 C5 C6 C7 -179.6(6) . . . . ?
C3 C2 C7 C6 1.1(12) . . . . ?
C1 C2 C7 C6 -179.5(7) . . . . ?
C5 C6 C7 C2 -2.2(12) . . . . ?
C2 C1 C8 C9 120.9(9) . . . . ?
C10 C1 C8 C9 -113.2(9) . . . . ?
C8 C1 C10 F1 -60.6(7) . . . . ?
C2 C1 C10 F1 66.8(6) . . . . ?
C8 C1 C10 C11 -179.2(5) . . . . ?
C2 C1 C10 C11 -51.8(6) . . . . ?
C8 C1 C10 C13 55.6(6) . . . . ?
C2 C1 C10 C13 -177.0(4) . . . . ?
C12 O2 C11 O1 -2.2(8) . . . . ?
C12 O2 C11 C10 177.8(5) . . . . ?
F1 C10 C11 O1 12.4(7) . . . . ?
C13 C10 C11 O1 -101.9(7) . . . . ?
C1 C10 C11 O1 132.8(6) . . . . ?
F1 C10 C11 O2 -167.5(4) . . . . ?
C13 C10 C11 O2 78.2(5) . . . . ?
C1 C10 C11 O2 -47.1(6) . . . . ?
C14 O4 C13 O3 1.6(8) . . . . ?
C14 O4 C13 C10 -178.7(5) . . . . ?
F1 C10 C13 O3 -7.3(7) . . . . ?
C11 C10 C13 O3 107.7(5) . . . . ?
C1 C10 C13 O3 -126.1(5) . . . . ?
F1 C10 C13 O4 173.0(4) . . . . ?
C11 C10 C13 O4 -71.9(5) . . . . ?
C1 C10 C13 O4 54.2(5) . . . . ?
C22 C15 C16 C17 49.8(8) . . . . ?
C24 C15 C16 C17 -73.3(7) . . . . ?
C22 C15 C16 C21 -129.9(6) . . . . ?
C24 C15 C16 C21 107.1(6) . . . . ?
C21 C16 C17 C18 -1.1(11) . . . . ?
C15 C16 C17 C18 179.3(6) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
C17 C18 C19 C20 1.4(12) . . . . ?
C17 C18 C19 Br2 178.6(6) . . . . ?
C18 C19 C20 C21 -2.5(11) . . . . ?
Br2 C19 C20 C21 -179.6(5) . . . . ?
C19 C20 C21 C16 1.8(10) . . . . ?
C17 C16 C21 C20 0.1(9) . . . . ?
C15 C16 C21 C20 179.7(6) . . . . ?
C16 C15 C22 C23 123.9(8) . . . . ?
C24 C15 C22 C23 -112.3(8) . . . . ?
C22 C15 C24 F2 -61.8(7) . . . . ?
C16 C15 C24 F2 62.9(6) . . . . ?
C22 C15 C24 C25 56.9(6) . . . . ?
C16 C15 C24 C25 -178.3(4) . . . . ?
C22 C15 C24 C27 -179.9(5) . . . . ?
C16 C15 C24 C27 -55.2(5) . . . . ?
C26 O6 C25 O5 6.8(10) . . . . ?
C26 O6 C25 C24 -175.4(5) . . . . ?
F2 C24 C25 O5 -17.2(8) . . . . ?
C27 C24 C25 O5 99.0(6) . . . . ?
C15 C24 C25 O5 -137.6(6) . . . . ?
F2 C24 C25 O6 165.0(5) . . . . ?
C27 C24 C25 O6 -78.8(6) . . . . ?
C15 C24 C25 O6 44.5(6) . . . . ?
C28 O7 C27 O8 0.5(9) . . . . ?
C28 O7 C27 C24 179.7(5) . . . . ?
F2 C24 C27 O8 0.6(8) . . . . ?
C25 C24 C27 O8 -115.5(6) . . . . ?
C15 C24 C27 O8 120.2(6) . . . . ?
F2 C24 C27 O7 -178.6(4) . . . . ?
C25 C24 C27 O7 65.4(5) . . . . ?
C15 C24 C27 O7 -58.9(6) . . . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.057


_chemical_compound_source        'man made'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
