# Electronic Supplementary Material (ESI) for ChemComm.
# 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_160908c
_database_code_depnum_ccdc_archive 'CCDC 1538719'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H22 F2 O2'
_chemical_formula_weight         344.39

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'
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           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

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

_cell_length_a                   20.8163(18)
_cell_length_b                   20.8163(18)
_cell_length_c                   8.5798(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3717.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1518
_cell_measurement_theta_min      2.568
_cell_measurement_theta_max      17.986

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18253
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3283
_reflns_number_gt                1201
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0791P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3283
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.2068
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.48426(11) 0.15668(12) 1.0892(3) 0.0987(8) Uani 1 1 d . . .
F2 F 0.38780(14) -0.09447(13) 0.7106(3) 0.1264(10) Uani 1 1 d . . .
O1 O 0.43707(15) 0.04943(15) 0.9949(4) 0.0971(10) Uani 1 1 d . . .
O2 O 0.30172(16) 0.01153(18) 0.8458(4) 0.1269(13) Uani 1 1 d . . .
C1 C 0.43803(19) 0.0752(2) 0.7275(5) 0.0762(12) Uani 1 1 d . . .
C2 C 0.41723(18) 0.0148(2) 0.6763(6) 0.0770(12) Uani 1 1 d . . .
C3 C 0.4132(2) 0.0024(2) 0.5194(7) 0.0918(14) Uani 1 1 d . . .
H3 H 0.3983 -0.0373 0.4855 0.110 Uiso 1 1 calc R . .
C4 C 0.4308(2) 0.0481(3) 0.4117(6) 0.0991(16) Uani 1 1 d . . .
H4 H 0.4276 0.0391 0.3058 0.119 Uiso 1 1 calc R . .
C5 C 0.4530(2) 0.1063(3) 0.4596(6) 0.0996(15) Uani 1 1 d . . .
H5 H 0.4660 0.1368 0.3869 0.120 Uiso 1 1 calc R . .
C6 C 0.4561(2) 0.1197(2) 0.6155(6) 0.0878(13) Uani 1 1 d . . .
H6 H 0.4707 0.1598 0.6474 0.105 Uiso 1 1 calc R . .
C7 C 0.44161(18) 0.0905(2) 0.8961(5) 0.0753(12) Uani 1 1 d . . .
C8 C 0.4492(2) 0.1596(2) 0.9504(5) 0.0763(12) Uani 1 1 d . . .
H8 H 0.4739 0.1836 0.8725 0.092 Uiso 1 1 calc R . .
C9 C 0.3862(2) 0.1950(2) 0.9831(5) 0.0788(12) Uani 1 1 d . . .
C10 C 0.3478(2) 0.1976(2) 0.8333(6) 0.1155(17) Uani 1 1 d . . .
H10A H 0.3366 0.1548 0.8017 0.173 Uiso 1 1 calc R . .
H10B H 0.3730 0.2176 0.7532 0.173 Uiso 1 1 calc R . .
H10C H 0.3093 0.2221 0.8500 0.173 Uiso 1 1 calc R . .
C11 C 0.3475(2) 0.1615(2) 1.1085(6) 0.1212(18) Uani 1 1 d . . .
H11A H 0.3082 0.1845 1.1257 0.182 Uiso 1 1 calc R . .
H11B H 0.3719 0.1603 1.2034 0.182 Uiso 1 1 calc R . .
H11C H 0.3379 0.1184 1.0759 0.182 Uiso 1 1 calc R . .
C12 C 0.4016(2) 0.2632(2) 1.0328(6) 0.1175(18) Uani 1 1 d . . .
H12A H 0.3625 0.2874 1.0420 0.176 Uiso 1 1 calc R . .
H12B H 0.4289 0.2830 0.9562 0.176 Uiso 1 1 calc R . .
H12C H 0.4233 0.2625 1.1316 0.176 Uiso 1 1 calc R . .
C13 C 0.4018(2) -0.0378(2) 0.7916(5) 0.0863(13) Uani 1 1 d . . .
H13 H 0.4388 -0.0449 0.8602 0.104 Uiso 1 1 calc R . .
C14 C 0.3413(2) -0.0263(2) 0.8907(6) 0.0910(14) Uani 1 1 d . . .
C15 C 0.3333(2) -0.0647(2) 1.0325(6) 0.0852(13) Uani 1 1 d . . .
C16 C 0.3743(2) -0.1117(3) 1.0780(7) 0.1119(17) Uani 1 1 d . . .
H16 H 0.4104 -0.1203 1.0176 0.134 Uiso 1 1 calc R . .
C17 C 0.3641(3) -0.1468(3) 1.2104(8) 0.1231(19) Uani 1 1 d . . .
H17 H 0.3935 -0.1785 1.2374 0.148 Uiso 1 1 calc R . .
C18 C 0.3122(3) -0.1368(3) 1.3040(7) 0.1086(16) Uani 1 1 d . . .
C19 C 0.2716(3) -0.0887(3) 1.2600(8) 0.134(2) Uani 1 1 d . . .
H19 H 0.2361 -0.0799 1.3221 0.160 Uiso 1 1 calc R . .
C20 C 0.2810(3) -0.0529(3) 1.1287(8) 0.1197(18) Uani 1 1 d . . .
H20 H 0.2522 -0.0204 1.1035 0.144 Uiso 1 1 calc R . .
C21 C 0.3007(3) -0.1751(3) 1.4524(7) 0.159(3) Uani 1 1 d . . .
H21A H 0.3031 -0.2202 1.4295 0.239 Uiso 1 1 calc R . .
H21B H 0.2589 -0.1652 1.4930 0.239 Uiso 1 1 calc R . .
H21C H 0.3328 -0.1642 1.5282 0.239 Uiso 1 1 calc R . .


_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 C8 1.399(4) . ?
F2 C13 1.400(4) . ?
O1 C7 1.209(4) . ?
O2 C14 1.204(5) . ?
C1 C6 1.386(5) . ?
C1 C2 1.399(5) . ?
C1 C7 1.484(6) . ?
C2 C3 1.374(6) . ?
C2 C13 1.511(6) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.519(5) . ?
C8 C9 1.530(5) . ?
C8 H8 0.9800 . ?
C9 C11 1.514(6) . ?
C9 C10 1.515(5) . ?
C9 C12 1.518(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.536(6) . ?
C13 H13 0.9800 . ?
C14 C15 1.465(6) . ?
C15 C16 1.357(6) . ?
C15 C20 1.386(6) . ?
C16 C17 1.367(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(7) . ?
C18 C21 1.521(7) . ?
C19 C20 1.365(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C6 C1 C2 117.8(4) . . ?
C6 C1 C7 121.2(4) . . ?
C2 C1 C7 121.0(4) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C13 119.5(5) . . ?
C1 C2 C13 120.8(4) . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 121.9(5) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
O1 C7 C1 121.8(4) . . ?
O1 C7 C8 117.6(4) . . ?
C1 C7 C8 120.6(4) . . ?
F1 C8 C7 105.9(3) . . ?
F1 C8 C9 108.2(3) . . ?
C7 C8 C9 115.0(3) . . ?
F1 C8 H8 109.2 . . ?
C7 C8 H8 109.2 . . ?
C9 C8 H8 109.2 . . ?
C11 C9 C10 109.8(4) . . ?
C11 C9 C12 110.1(4) . . ?
C10 C9 C12 108.4(4) . . ?
C11 C9 C8 111.4(3) . . ?
C10 C9 C8 108.3(3) . . ?
C12 C9 C8 108.7(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F2 C13 C2 109.3(4) . . ?
F2 C13 C14 103.6(3) . . ?
C2 C13 C14 115.1(4) . . ?
F2 C13 H13 109.6 . . ?
C2 C13 H13 109.6 . . ?
C14 C13 H13 109.6 . . ?
O2 C14 C15 122.9(5) . . ?
O2 C14 C13 119.0(5) . . ?
C15 C14 C13 117.9(4) . . ?
C16 C15 C20 116.8(5) . . ?
C16 C15 C14 124.0(5) . . ?
C20 C15 C14 119.2(5) . . ?
C15 C16 C17 121.7(5) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 116.1(6) . . ?
C17 C18 C21 122.6(6) . . ?
C19 C18 C21 121.3(7) . . ?
C18 C19 C20 122.7(6) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 -2.3(6) . . . . ?
C7 C1 C2 C3 178.7(4) . . . . ?
C6 C1 C2 C13 175.2(4) . . . . ?
C7 C1 C2 C13 -3.9(6) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C13 C2 C3 C4 -175.9(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C4 C5 C6 -1.6(7) . . . . ?
C4 C5 C6 C1 0.9(7) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
C7 C1 C6 C5 -179.9(4) . . . . ?
C6 C1 C7 O1 -166.8(4) . . . . ?
C2 C1 C7 O1 12.3(6) . . . . ?
C6 C1 C7 C8 15.1(6) . . . . ?
C2 C1 C7 C8 -165.8(4) . . . . ?
O1 C7 C8 F1 33.0(5) . . . . ?
C1 C7 C8 F1 -148.8(3) . . . . ?
O1 C7 C8 C9 -86.4(5) . . . . ?
C1 C7 C8 C9 91.8(4) . . . . ?
F1 C8 C9 C11 -58.5(5) . . . . ?
C7 C8 C9 C11 59.6(5) . . . . ?
F1 C8 C9 C10 -179.5(3) . . . . ?
C7 C8 C9 C10 -61.3(5) . . . . ?
F1 C8 C9 C12 62.9(4) . . . . ?
C7 C8 C9 C12 -178.9(4) . . . . ?
C3 C2 C13 F2 2.7(5) . . . . ?
C1 C2 C13 F2 -174.7(3) . . . . ?
C3 C2 C13 C14 -113.3(4) . . . . ?
C1 C2 C13 C14 69.2(5) . . . . ?
F2 C13 C14 O2 -99.2(5) . . . . ?
C2 C13 C14 O2 20.0(6) . . . . ?
F2 C13 C14 C15 77.9(5) . . . . ?
C2 C13 C14 C15 -162.9(4) . . . . ?
O2 C14 C15 C16 173.8(5) . . . . ?
C13 C14 C15 C16 -3.1(7) . . . . ?
O2 C14 C15 C20 -6.6(7) . . . . ?
C13 C14 C15 C20 176.5(4) . . . . ?
C20 C15 C16 C17 1.4(7) . . . . ?
C14 C15 C16 C17 -179.0(5) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C16 C17 C18 C21 -179.4(5) . . . . ?
C17 C18 C19 C20 1.2(9) . . . . ?
C21 C18 C19 C20 179.2(5) . . . . ?
C18 C19 C20 C15 0.3(9) . . . . ?
C16 C15 C20 C19 -1.6(7) . . . . ?
C14 C15 C20 C19 178.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.100
_refine_diff_density_min         -0.114
_refine_diff_density_rms         0.027
####################################################################### 
# 
# 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_160107b
_database_code_depnum_ccdc_archive 'CCDC 1538718'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H15 Cl F2 O2'
_chemical_formula_weight         348.76

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6148(8)
_cell_length_b                   10.7588(9)
_cell_length_c                   15.7912(13)
_cell_angle_alpha                99.780(2)
_cell_angle_beta                 97.338(2)
_cell_angle_gamma                105.440(3)
_cell_volume                     1684.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1823
_cell_measurement_theta_min      2.211
_cell_measurement_theta_max      21.177

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8895
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17276
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5837
_reflns_number_gt                3453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0693P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5837
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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
Cl1 Cl 0.97214(9) 0.32797(9) 0.07304(6) 0.0720(3) Uani 1 1 d . . .
Cl2 Cl 1.21384(12) 0.51059(12) 0.29363(6) 0.1045(4) Uani 1 1 d . . .
F1 F 0.7782(2) 0.85302(19) 0.23159(11) 0.0741(6) Uani 1 1 d . . .
F2 F 0.52892(19) 0.51192(18) -0.16508(12) 0.0747(6) Uani 1 1 d . . .
F3 F 1.1943(2) 0.51125(19) 0.71609(11) 0.0816(6) Uani 1 1 d . . .
F4 F 0.8566(2) -0.00164(19) 0.42274(14) 0.0958(7) Uani 1 1 d . . .
O1 O 0.6487(2) 0.7402(2) 0.07747(14) 0.0686(6) Uani 1 1 d . . .
O2 O 0.7678(2) 0.7685(2) -0.09327(16) 0.0728(7) Uani 1 1 d . . .
O3 O 1.0142(2) 0.3174(2) 0.61919(14) 0.0718(7) Uani 1 1 d . . .
O4 O 0.7492(2) 0.2438(2) 0.48015(17) 0.0788(7) Uani 1 1 d . . .
C1 C 1.0783(4) 0.8380(4) 0.2121(2) 0.0877(12) Uani 1 1 d . . .
H1A H 1.1604 0.8898 0.2055 0.105 Uiso 1 1 calc R . .
H1B H 1.0740 0.7770 0.2477 0.105 Uiso 1 1 calc R . .
C2 C 0.9680(4) 0.8511(3) 0.1709(2) 0.0610(9) Uani 1 1 d . . .
C3 C 0.8375(3) 0.7686(3) 0.18527(19) 0.0563(8) Uani 1 1 d . . .
H3 H 0.8526 0.7041 0.2193 0.068 Uiso 1 1 calc R . .
C4 C 0.7397(3) 0.6976(3) 0.10042(19) 0.0486(7) Uani 1 1 d . . .
C5 C 0.7582(3) 0.5789(3) 0.04600(18) 0.0437(7) Uani 1 1 d . . .
C6 C 0.8462(3) 0.5170(3) 0.08051(19) 0.0488(7) Uani 1 1 d . . .
H6 H 0.8952 0.5514 0.1368 0.059 Uiso 1 1 calc R . .
C7 C 0.8608(3) 0.4042(3) 0.0311(2) 0.0508(7) Uani 1 1 d . . .
C8 C 0.7904(3) 0.3529(3) -0.0519(2) 0.0571(8) Uani 1 1 d . . .
H8 H 0.8010 0.2773 -0.0850 0.069 Uiso 1 1 calc R . .
C9 C 0.7037(3) 0.4144(3) -0.08621(19) 0.0536(8) Uani 1 1 d . . .
H9 H 0.6558 0.3788 -0.1427 0.064 Uiso 1 1 calc R . .
C10 C 0.6853(3) 0.5272(3) -0.03945(18) 0.0449(7) Uani 1 1 d . . .
C11 C 0.5885(3) 0.5886(3) -0.08100(18) 0.0488(7) Uani 1 1 d . . .
H11 H 0.5195 0.5902 -0.0455 0.059 Uiso 1 1 calc R . .
C12 C 0.6501(3) 0.7284(3) -0.09451(19) 0.0522(8) Uani 1 1 d . . .
C13 C 0.5591(3) 0.8094(3) -0.11051(18) 0.0480(7) Uani 1 1 d . . .
C14 C 0.4244(3) 0.7520(3) -0.1415(2) 0.0606(8) Uani 1 1 d . . .
H14 H 0.3881 0.6608 -0.1521 0.073 Uiso 1 1 calc R . .
C15 C 0.3440(3) 0.8310(4) -0.1564(2) 0.0723(10) Uani 1 1 d . . .
H15 H 0.2538 0.7925 -0.1787 0.087 Uiso 1 1 calc R . .
C16 C 0.3958(4) 0.9654(4) -0.1388(2) 0.0739(10) Uani 1 1 d . . .
H16 H 0.3411 1.0180 -0.1488 0.089 Uiso 1 1 calc R . .
C17 C 0.5278(4) 1.0215(3) -0.1067(2) 0.0750(10) Uani 1 1 d . . .
H17 H 0.5626 1.1129 -0.0937 0.090 Uiso 1 1 calc R . .
C18 C 0.6101(3) 0.9454(3) -0.0934(2) 0.0619(9) Uani 1 1 d . . .
H18 H 0.7005 0.9851 -0.0728 0.074 Uiso 1 1 calc R . .
C19 C 0.9632(4) 0.9454(4) 0.1124(3) 0.0875(12) Uani 1 1 d . . .
H19A H 1.0507 1.0045 0.1175 0.131 Uiso 1 1 calc R . .
H19B H 0.9041 0.9951 0.1290 0.131 Uiso 1 1 calc R . .
H19C H 0.9317 0.8973 0.0530 0.131 Uiso 1 1 calc R . .
C20 C 1.4348(4) 0.5651(4) 0.6026(3) 0.1070(15) Uani 1 1 d . . .
H20A H 1.5175 0.5529 0.5985 0.128 Uiso 1 1 calc R . .
H20B H 1.4191 0.6435 0.5943 0.128 Uiso 1 1 calc R . .
C21 C 1.3394(3) 0.4707(3) 0.6203(2) 0.0621(9) Uani 1 1 d . . .
C22 C 1.2073(3) 0.4947(3) 0.62841(18) 0.0586(8) Uani 1 1 d . . .
H22 H 1.2038 0.5746 0.6076 0.070 Uiso 1 1 calc R . .
C23 C 1.0883(3) 0.3791(3) 0.57869(19) 0.0528(8) Uani 1 1 d . . .
C24 C 1.0698(3) 0.3433(3) 0.48157(19) 0.0507(8) Uani 1 1 d . . .
C25 C 1.1384(3) 0.4315(3) 0.43740(19) 0.0592(8) Uani 1 1 d . . .
H25 H 1.1928 0.5139 0.4682 0.071 Uiso 1 1 calc R . .
C26 C 1.1267(3) 0.3983(4) 0.3475(2) 0.0668(9) Uani 1 1 d . . .
C27 C 1.0477(4) 0.2765(4) 0.3019(2) 0.0776(11) Uani 1 1 d . . .
H27 H 1.0419 0.2530 0.2417 0.093 Uiso 1 1 calc R . .
C28 C 0.9772(4) 0.1894(4) 0.3455(2) 0.0711(10) Uani 1 1 d . . .
H28 H 0.9223 0.1077 0.3138 0.085 Uiso 1 1 calc R . .
C29 C 0.9856(3) 0.2199(3) 0.4354(2) 0.0554(8) Uani 1 1 d . . .
C30 C 0.9069(3) 0.1218(3) 0.4802(2) 0.0614(9) Uani 1 1 d . . .
H30 H 0.9642 0.1146 0.5318 0.074 Uiso 1 1 calc R . .
C31 C 0.7840(3) 0.1563(3) 0.5072(2) 0.0590(8) Uani 1 1 d . . .
C32 C 0.7095(3) 0.0792(3) 0.5630(2) 0.0613(9) Uani 1 1 d . . .
C33 C 0.6062(4) 0.1170(4) 0.5941(2) 0.0790(11) Uani 1 1 d . . .
H33 H 0.5858 0.1906 0.5798 0.095 Uiso 1 1 calc R . .
C34 C 0.5335(4) 0.0475(5) 0.6457(3) 0.0943(13) Uani 1 1 d . . .
H34 H 0.4651 0.0747 0.6667 0.113 Uiso 1 1 calc R . .
C35 C 0.5612(5) -0.0611(4) 0.6664(3) 0.0938(13) Uani 1 1 d . . .
H35 H 0.5102 -0.1092 0.7002 0.113 Uiso 1 1 calc R . .
C36 C 0.6642(5) -0.1001(4) 0.6375(3) 0.0893(12) Uani 1 1 d . . .
H36 H 0.6844 -0.1732 0.6529 0.107 Uiso 1 1 calc R . .
C37 C 0.7379(4) -0.0301(3) 0.5854(2) 0.0737(10) Uani 1 1 d . . .
H37 H 0.8071 -0.0570 0.5654 0.088 Uiso 1 1 calc R . .
C38 C 1.3566(4) 0.3447(4) 0.6342(3) 0.0925(12) Uani 1 1 d . . .
H38A H 1.4430 0.3408 0.6246 0.139 Uiso 1 1 calc R . .
H38B H 1.2897 0.2736 0.5942 0.139 Uiso 1 1 calc R . .
H38C H 1.3482 0.3372 0.6931 0.139 Uiso 1 1 calc R . .


_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
Cl1 C7 1.735(3) . ?
Cl2 C26 1.731(3) . ?
F1 C3 1.397(3) . ?
F2 C11 1.407(3) . ?
F3 C22 1.395(3) . ?
F4 C30 1.401(3) . ?
O1 C4 1.216(3) . ?
O2 C12 1.205(3) . ?
O3 C23 1.209(3) . ?
O4 C31 1.219(3) . ?
C1 C2 1.318(5) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C2 C19 1.489(5) . ?
C2 C3 1.501(4) . ?
C3 C4 1.527(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.487(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.407(4) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.503(4) . ?
C11 C12 1.535(4) . ?
C11 H11 0.9800 . ?
C12 C13 1.489(4) . ?
C13 C18 1.383(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.325(5) . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C21 C38 1.463(4) . ?
C21 C22 1.509(4) . ?
C22 C23 1.529(4) . ?
C22 H22 0.9800 . ?
C23 C24 1.490(4) . ?
C24 C25 1.380(4) . ?
C24 C29 1.402(4) . ?
C25 C26 1.384(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(5) . ?
C27 C28 1.375(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.498(4) . ?
C30 C31 1.538(4) . ?
C30 H30 0.9800 . ?
C31 C32 1.472(4) . ?
C32 C37 1.379(4) . ?
C32 C33 1.385(4) . ?
C33 C34 1.371(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.358(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.384(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C1 C2 C19 124.5(4) . . ?
C1 C2 C3 118.4(3) . . ?
C19 C2 C3 117.1(3) . . ?
F1 C3 C2 107.8(2) . . ?
F1 C3 C4 106.6(2) . . ?
C2 C3 C4 113.3(2) . . ?
F1 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C4 C3 H3 109.7 . . ?
O1 C4 C5 120.8(3) . . ?
O1 C4 C3 119.4(3) . . ?
C5 C4 C3 119.8(3) . . ?
C6 C5 C10 119.8(3) . . ?
C6 C5 C4 119.8(3) . . ?
C10 C5 C4 120.4(2) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 Cl1 119.0(2) . . ?
C6 C7 Cl1 120.2(2) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 122.3(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C5 117.9(3) . . ?
C9 C10 C11 119.3(3) . . ?
C5 C10 C11 122.8(3) . . ?
F2 C11 C10 109.1(2) . . ?
F2 C11 C12 105.3(2) . . ?
C10 C11 C12 115.0(2) . . ?
F2 C11 H11 109.1 . . ?
C10 C11 H11 109.1 . . ?
C12 C11 H11 109.1 . . ?
O2 C12 C13 122.2(3) . . ?
O2 C12 C11 120.2(3) . . ?
C13 C12 C11 117.6(3) . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 C12 119.3(3) . . ?
C14 C13 C12 121.6(3) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 120.0 . . ?
C21 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C20 C21 C38 123.2(4) . . ?
C20 C21 C22 118.7(3) . . ?
C38 C21 C22 118.1(3) . . ?
F3 C22 C21 108.8(3) . . ?
F3 C22 C23 106.2(3) . . ?
C21 C22 C23 113.4(3) . . ?
F3 C22 H22 109.5 . . ?
C21 C22 H22 109.5 . . ?
C23 C22 H22 109.5 . . ?
O3 C23 C24 122.0(3) . . ?
O3 C23 C22 119.3(3) . . ?
C24 C23 C22 118.7(3) . . ?
C25 C24 C29 120.1(3) . . ?
C25 C24 C23 119.5(3) . . ?
C29 C24 C23 120.3(3) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 Cl2 120.4(3) . . ?
C25 C26 Cl2 119.6(3) . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C24 117.9(3) . . ?
C28 C29 C30 120.0(3) . . ?
C24 C29 C30 122.1(3) . . ?
F4 C30 C29 109.7(3) . . ?
F4 C30 C31 105.0(3) . . ?
C29 C30 C31 113.3(3) . . ?
F4 C30 H30 109.6 . . ?
C29 C30 H30 109.6 . . ?
C31 C30 H30 109.6 . . ?
O4 C31 C32 122.0(3) . . ?
O4 C31 C30 119.4(3) . . ?
C32 C31 C30 118.6(3) . . ?
C37 C32 C33 118.3(3) . . ?
C37 C32 C31 122.7(3) . . ?
C33 C32 C31 119.0(3) . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 120.5(4) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C21 C38 H38A 109.5 . . ?
C21 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C21 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C1 C2 C3 F1 111.6(3) . . . . ?
C19 C2 C3 F1 -66.8(3) . . . . ?
C1 C2 C3 C4 -130.8(3) . . . . ?
C19 C2 C3 C4 50.9(4) . . . . ?
F1 C3 C4 O1 15.4(4) . . . . ?
C2 C3 C4 O1 -103.0(3) . . . . ?
F1 C3 C4 C5 -165.8(2) . . . . ?
C2 C3 C4 C5 75.8(3) . . . . ?
O1 C4 C5 C6 -167.8(3) . . . . ?
C3 C4 C5 C6 13.4(4) . . . . ?
O1 C4 C5 C10 10.8(4) . . . . ?
C3 C4 C5 C10 -168.0(2) . . . . ?
C10 C5 C6 C7 -0.6(4) . . . . ?
C4 C5 C6 C7 178.0(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C5 C6 C7 Cl1 179.0(2) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
Cl1 C7 C8 C9 -178.8(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C5 -0.3(4) . . . . ?
C8 C9 C10 C11 -179.8(3) . . . . ?
C6 C5 C10 C9 0.5(4) . . . . ?
C4 C5 C10 C9 -178.1(2) . . . . ?
C6 C5 C10 C11 179.9(2) . . . . ?
C4 C5 C10 C11 1.3(4) . . . . ?
C9 C10 C11 F2 1.3(3) . . . . ?
C5 C10 C11 F2 -178.2(2) . . . . ?
C9 C10 C11 C12 -116.8(3) . . . . ?
C5 C10 C11 C12 63.8(3) . . . . ?
F2 C11 C12 O2 -101.7(3) . . . . ?
C10 C11 C12 O2 18.5(4) . . . . ?
F2 C11 C12 C13 77.2(3) . . . . ?
C10 C11 C12 C13 -162.6(3) . . . . ?
O2 C12 C13 C18 -23.2(5) . . . . ?
C11 C12 C13 C18 157.9(3) . . . . ?
O2 C12 C13 C14 157.3(3) . . . . ?
C11 C12 C13 C14 -21.6(4) . . . . ?
C18 C13 C14 C15 1.4(5) . . . . ?
C12 C13 C14 C15 -179.2(3) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C16 C17 C18 C13 -1.6(5) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C12 C13 C18 C17 -179.2(3) . . . . ?
C20 C21 C22 F3 -108.4(4) . . . . ?
C38 C21 C22 F3 70.4(4) . . . . ?
C20 C21 C22 C23 133.7(4) . . . . ?
C38 C21 C22 C23 -47.5(4) . . . . ?
F3 C22 C23 O3 -6.0(4) . . . . ?
C21 C22 C23 O3 113.4(3) . . . . ?
F3 C22 C23 C24 175.9(2) . . . . ?
C21 C22 C23 C24 -64.7(4) . . . . ?
O3 C23 C24 C25 166.3(3) . . . . ?
C22 C23 C24 C25 -15.7(4) . . . . ?
O3 C23 C24 C29 -15.0(4) . . . . ?
C22 C23 C24 C29 163.0(3) . . . . ?
C29 C24 C25 C26 -1.2(5) . . . . ?
C23 C24 C25 C26 177.5(3) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C24 C25 C26 Cl2 -179.9(2) . . . . ?
C25 C26 C27 C28 2.0(5) . . . . ?
Cl2 C26 C27 C28 -178.8(3) . . . . ?
C26 C27 C28 C29 -1.4(5) . . . . ?
C27 C28 C29 C24 -0.5(5) . . . . ?
C27 C28 C29 C30 180.0(3) . . . . ?
C25 C24 C29 C28 1.7(4) . . . . ?
C23 C24 C29 C28 -176.9(3) . . . . ?
C25 C24 C29 C30 -178.7(3) . . . . ?
C23 C24 C29 C30 2.6(4) . . . . ?
C28 C29 C30 F4 13.0(4) . . . . ?
C24 C29 C30 F4 -166.5(3) . . . . ?
C28 C29 C30 C31 -104.0(3) . . . . ?
C24 C29 C30 C31 76.4(4) . . . . ?
F4 C30 C31 O4 -109.0(3) . . . . ?
C29 C30 C31 O4 10.7(4) . . . . ?
F4 C30 C31 C32 69.1(3) . . . . ?
C29 C30 C31 C32 -171.1(3) . . . . ?
O4 C31 C32 C37 172.0(3) . . . . ?
C30 C31 C32 C37 -6.1(5) . . . . ?
O4 C31 C32 C33 -7.7(5) . . . . ?
C30 C31 C32 C33 174.2(3) . . . . ?
C37 C32 C33 C34 -0.2(5) . . . . ?
C31 C32 C33 C34 179.5(3) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 1.6(7) . . . . ?
C34 C35 C36 C37 -1.6(6) . . . . ?
C33 C32 C37 C36 0.2(5) . . . . ?
C31 C32 C37 C36 -179.5(3) . . . . ?
C35 C36 C37 C32 0.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.048
