# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_130517

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H13 Br O2'
_chemical_formula_moiety         'C18 H13 Br O2'
_chemical_formula_weight         341.20
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   5.42559(13)
_cell_length_b                   12.7257(3)
_cell_length_c                   21.3576(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1474.62(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11750
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688.00
_exptl_absorpt_coefficient_mu    3.810
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15195
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2693
_reflns_number_gt                1985
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2344
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2693
_refine_ls_number_parameters     191
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1442P)²+1.6815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.750
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0083(13)
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1093 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.04(7)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.6763 1.2805
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Br1 Br 0.7225(3) 0.93617(6) 0.95996(4) 0.0863(5) Uani 1.0 4 d . . .
O1 O 0.6890(17) 0.5474(6) 0.7623(4) 0.103(3) Uani 1.0 4 d . . .
O2 O 1.0681(10) 0.5346(4) 0.8445(3) 0.0665(14) Uani 1.0 4 d . . .
C1 C 0.8562(15) 0.4652(6) 0.8525(4) 0.0609(17) Uani 1.0 4 d . . .
C2 C 0.702(2) 0.4665(7) 0.7927(4) 0.076(3) Uani 1.0 4 d . . .
C3 C 0.5692(18) 0.3696(8) 0.7757(4) 0.076(3) Uani 1.0 4 d . . .
C4 C 0.642(2) 0.2796(7) 0.8011(4) 0.080(3) Uani 1.0 4 d . . .
C5 C 0.8449(19) 0.2686(6) 0.8452(4) 0.071(3) Uani 1.0 4 d . . .
C6 C 0.927(3) 0.1718(7) 0.8630(5) 0.091(3) Uani 1.0 4 d . . .
C7 C 1.124(3) 0.1611(8) 0.9051(6) 0.100(4) Uani 1.0 4 d . . .
C8 C 1.223(3) 0.2487(8) 0.9310(5) 0.093(3) Uani 1.0 4 d . . .
C9 C 1.1388(19) 0.3471(8) 0.9149(4) 0.078(3) Uani 1.0 4 d . . .
C10 C 0.9480(17) 0.3579(6) 0.8709(4) 0.0666(18) Uani 1.0 4 d . . .
C11 C 0.368(3) 0.3816(10) 0.7283(5) 0.097(3) Uani 1.0 4 d . . .
C12 C 0.6982(17) 0.5170(6) 0.9038(4) 0.0659(19) Uani 1.0 4 d . . .
C13 C 0.7878(16) 0.6285(5) 0.9036(3) 0.0600(16) Uani 1.0 4 d . . .
C14 C 1.0064(14) 0.6313(6) 0.8681(4) 0.0594(16) Uani 1.0 4 d . . .
C15 C 1.1405(17) 0.7203(6) 0.8607(4) 0.0680(19) Uani 1.0 4 d . . .
C16 C 1.0571(17) 0.8118(7) 0.8887(4) 0.069(2) Uani 1.0 4 d . . .
C17 C 0.8411(17) 0.8086(6) 0.9238(4) 0.0671(19) Uani 1.0 4 d . . .
C18 C 0.7106(17) 0.7192(6) 0.9321(3) 0.0621(17) Uani 1.0 4 d . . .
H4 H 0.5575 0.2190 0.7897 0.0962 Uiso 1.0 4 calc R . .
H6 H 0.8509 0.1120 0.8471 0.1091 Uiso 1.0 4 calc R . .
H7 H 1.1859 0.0950 0.9150 0.1200 Uiso 1.0 4 calc R . .
H8 H 1.3496 0.2422 0.9601 0.1112 Uiso 1.0 4 calc R . .
H9 H 1.2083 0.4065 0.9332 0.0931 Uiso 1.0 4 calc R . .
H11A H 0.2783 0.4452 0.7364 0.1163 Uiso 1.0 4 calc R . .
H11B H 0.2580 0.3227 0.7309 0.1163 Uiso 1.0 4 calc R . .
H11C H 0.4383 0.3847 0.6871 0.1163 Uiso 1.0 4 calc R . .
H12A H 0.5242 0.5132 0.8935 0.0790 Uiso 1.0 4 calc R . .
H12B H 0.7254 0.4840 0.9441 0.0790 Uiso 1.0 4 calc R . .
H15 H 1.2851 0.7200 0.8373 0.0816 Uiso 1.0 4 calc R . .
H16 H 1.1439 0.8743 0.8841 0.0827 Uiso 1.0 4 calc R . .
H18 H 0.5695 0.7193 0.9568 0.0745 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C17 1.909(8) yes . .
O1 C2 1.219(11) yes . .
O2 C1 1.460(10) yes . .
O2 C14 1.371(9) yes . .
C1 C2 1.528(12) yes . .
C1 C10 1.506(11) yes . .
C1 C12 1.538(11) yes . .
C2 C3 1.474(14) yes . .
C3 C4 1.328(13) yes . .
C3 C11 1.497(14) yes . .
C4 C5 1.456(14) yes . .
C5 C6 1.364(13) yes . .
C5 C10 1.379(12) yes . .
C6 C7 1.403(18) yes . .
C7 C8 1.356(16) yes . .
C8 C9 1.376(14) yes . .
C9 C10 1.405(13) yes . .
C12 C13 1.500(10) yes . .
C13 C14 1.409(11) yes . .
C13 C18 1.370(10) yes . .
C14 C15 1.356(11) yes . .
C15 C16 1.384(11) yes . .
C16 C17 1.393(12) yes . .
C17 C18 1.351(11) yes . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C11 H11A 0.960 no . .
C11 H11B 0.960 no . .
C11 H11C 0.960 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C18 H18 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 O2 C14 107.9(6) yes . . .
O2 C1 C2 109.1(6) yes . . .
O2 C1 C10 108.6(7) yes . . .
O2 C1 C12 105.3(6) yes . . .
C2 C1 C10 114.1(7) yes . . .
C2 C1 C12 106.5(7) yes . . .
C10 C1 C12 112.8(6) yes . . .
O1 C2 C1 119.1(8) yes . . .
O1 C2 C3 123.2(9) yes . . .
C1 C2 C3 117.7(7) yes . . .
C2 C3 C4 118.4(9) yes . . .
C2 C3 C11 116.0(9) yes . . .
C4 C3 C11 125.6(10) yes . . .
C3 C4 C5 124.9(9) yes . . .
C4 C5 C6 120.9(9) yes . . .
C4 C5 C10 119.0(8) yes . . .
C6 C5 C10 120.1(9) yes . . .
C5 C6 C7 120.9(9) yes . . .
C6 C7 C8 118.9(10) yes . . .
C7 C8 C9 121.0(11) yes . . .
C8 C9 C10 120.0(9) yes . . .
C1 C10 C5 120.6(8) yes . . .
C1 C10 C9 120.4(8) yes . . .
C5 C10 C9 119.0(8) yes . . .
C1 C12 C13 102.9(6) yes . . .
C12 C13 C14 107.3(6) yes . . .
C12 C13 C18 134.2(8) yes . . .
C14 C13 C18 118.3(7) yes . . .
O2 C14 C13 112.4(6) yes . . .
O2 C14 C15 125.1(7) yes . . .
C13 C14 C15 122.4(7) yes . . .
C14 C15 C16 118.4(8) yes . . .
C15 C16 C17 119.0(8) yes . . .
Br1 C17 C16 118.5(6) yes . . .
Br1 C17 C18 119.1(7) yes . . .
C16 C17 C18 122.3(8) yes . . .
C13 C18 C17 119.5(8) yes . . .
C3 C4 H4 117.529 no . . .
C5 C4 H4 117.532 no . . .
C5 C6 H6 119.533 no . . .
C7 C6 H6 119.541 no . . .
C6 C7 H7 120.535 no . . .
C8 C7 H7 120.532 no . . .
C7 C8 H8 119.509 no . . .
C9 C8 H8 119.514 no . . .
C8 C9 H9 119.996 no . . .
C10 C9 H9 119.992 no . . .
C3 C11 H11A 109.471 no . . .
C3 C11 H11B 109.475 no . . .
C3 C11 H11C 109.469 no . . .
H11A C11 H11B 109.469 no . . .
H11A C11 H11C 109.473 no . . .
H11B C11 H11C 109.470 no . . .
C1 C12 H12A 111.179 no . . .
C1 C12 H12B 111.179 no . . .
C13 C12 H12A 111.182 no . . .
C13 C12 H12B 111.192 no . . .
H12A C12 H12B 109.116 no . . .
C14 C15 H15 120.782 no . . .
C16 C15 H15 120.788 no . . .
C15 C16 H16 120.520 no . . .
C17 C16 H16 120.524 no . . .
C13 C18 H18 120.264 no . . .
C17 C18 H18 120.257 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 O2 C14 C13 12.5(8) no . . . .
C1 O2 C14 C15 -169.5(6) no . . . .
C14 O2 C1 C2 94.0(6) no . . . .
C14 O2 C1 C10 -141.0(5) no . . . .
C14 O2 C1 C12 -19.9(7) no . . . .
O2 C1 C2 O1 -33.7(11) no . . . .
O2 C1 C2 C3 148.1(7) no . . . .
O2 C1 C10 C5 -138.2(7) no . . . .
O2 C1 C10 C9 42.4(9) no . . . .
O2 C1 C12 C13 19.5(7) no . . . .
C2 C1 C10 C5 -16.4(11) no . . . .
C2 C1 C10 C9 164.3(7) no . . . .
C10 C1 C2 O1 -155.3(8) no . . . .
C10 C1 C2 C3 26.4(11) no . . . .
C2 C1 C12 C13 -96.3(7) no . . . .
C12 C1 C2 O1 79.5(10) no . . . .
C12 C1 C2 C3 -98.8(8) no . . . .
C10 C1 C12 C13 137.7(6) no . . . .
C12 C1 C10 C5 105.4(8) no . . . .
C12 C1 C10 C9 -73.9(9) no . . . .
O1 C2 C3 C4 162.6(9) no . . . .
O1 C2 C3 C11 -14.8(14) no . . . .
C1 C2 C3 C4 -19.2(12) no . . . .
C1 C2 C3 C11 163.4(7) no . . . .
C2 C3 C4 C5 0.3(14) no . . . .
C11 C3 C4 C5 177.4(8) no . . . .
C3 C4 C5 C6 -171.9(8) no . . . .
C3 C4 C5 C10 10.5(14) no . . . .
C4 C5 C6 C7 179.3(8) no . . . .
C4 C5 C10 C1 -1.2(12) no . . . .
C4 C5 C10 C9 178.1(7) no . . . .
C6 C5 C10 C1 -178.9(8) no . . . .
C6 C5 C10 C9 0.5(13) no . . . .
C10 C5 C6 C7 -3.2(15) no . . . .
C5 C6 C7 C8 4.1(17) no . . . .
C6 C7 C8 C9 -2.4(18) no . . . .
C7 C8 C9 C10 -0.2(16) no . . . .
C8 C9 C10 C1 -179.5(8) no . . . .
C8 C9 C10 C5 1.1(13) no . . . .
C1 C12 C13 C14 -12.6(7) no . . . .
C1 C12 C13 C18 171.4(7) no . . . .
C12 C13 C14 O2 0.6(8) no . . . .
C12 C13 C14 C15 -177.4(6) no . . . .
C12 C13 C18 C17 177.5(7) no . . . .
C14 C13 C18 C17 1.8(11) no . . . .
C18 C13 C14 O2 177.4(6) no . . . .
C18 C13 C14 C15 -0.7(11) no . . . .
O2 C14 C15 C16 -178.4(7) no . . . .
C13 C14 C15 C16 -0.6(12) no . . . .
C14 C15 C16 C17 0.7(12) no . . . .
C15 C16 C17 Br1 -178.0(7) no . . . .
C15 C16 C17 C18 0.5(12) no . . . .
Br1 C17 C18 C13 176.7(5) no . . . .
C16 C17 C18 C13 -1.8(12) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O2 2.710(10) no . .
O1 C4 3.517(12) no . .
O1 C11 2.830(15) no . .
O1 C12 3.047(10) no . .
O1 C13 3.236(10) no . .
O1 C14 3.036(11) no . .
O2 C5 3.595(10) no . .
O2 C9 2.846(11) no . .
O2 C18 3.575(10) no . .
C1 C4 2.852(12) no . .
C1 C15 3.599(11) no . .
C2 C5 2.865(12) no . .
C2 C13 3.175(11) no . .
C2 C14 3.117(12) no . .
C3 C10 2.895(13) no . .
C3 C12 3.390(11) no . .
C5 C8 2.761(15) no . .
C5 C12 3.491(11) no . .
C6 C9 2.744(14) no . .
C7 C10 2.777(14) no . .
C9 C12 3.232(13) no . .
C10 C14 3.495(11) no . .
C13 C16 2.771(11) no . .
C14 C17 2.705(11) no . .
C15 C18 2.787(13) no . .
O2 C11 3.549(13) no . 1_655
C11 O2 3.549(13) no . 1_455
C11 C16 3.514(14) no . 3_646
C11 C17 3.564(13) no . 3_646
C15 C18 3.449(13) no . 1_655
C16 C11 3.514(14) no . 3_656
C17 C11 3.564(13) no . 3_656
C18 C15 3.449(13) no . 1_455
Br1 H16 2.9113 no . .
Br1 H18 2.8825 no . .
O1 H11A 2.6383 no . .
O1 H11C 2.9520 no . .
O1 H12A 2.9747 no . .
O2 H9 2.6120 no . .
O2 H12A 3.1433 no . .
O2 H12B 2.8979 no . .
O2 H15 2.6412 no . .
C1 H9 2.6781 no . .
C2 H4 3.2472 no . .
C2 H11A 2.6076 no . .
C2 H11B 3.3002 no . .
C2 H11C 2.8665 no . .
C2 H12A 2.4331 no . .
C2 H12B 3.2439 no . .
C3 H12A 3.1206 no . .
C4 H6 2.6067 no . .
C4 H11A 3.2016 no . .
C4 H11B 2.6252 no . .
C4 H11C 2.9898 no . .
C5 H7 3.2434 no . .
C5 H9 3.2388 no . .
C5 H12B 3.5203 no . .
C6 H4 2.6123 no . .
C6 H8 3.2191 no . .
C7 H9 3.2118 no . .
C8 H6 3.2119 no . .
C9 H7 3.2178 no . .
C9 H12B 2.9078 no . .
C10 H4 3.2582 no . .
C10 H6 3.2133 no . .
C10 H8 3.2467 no . .
C10 H12A 3.0715 no . .
C10 H12B 2.5460 no . .
C11 H4 2.6588 no . .
C12 H9 3.1674 no . .
C12 H18 2.8981 no . .
C13 H15 3.2631 no . .
C14 H9 3.3640 no . .
C14 H12A 3.0653 no . .
C14 H12B 2.9108 no . .
C14 H16 3.1996 no . .
C14 H18 3.2342 no . .
C16 H18 3.2401 no . .
C17 H15 3.2397 no . .
C18 H12A 2.9276 no . .
C18 H12B 3.0057 no . .
C18 H16 3.2361 no . .
H4 H6 2.4259 no . .
H4 H11A 3.4476 no . .
H4 H11B 2.4420 no . .
H4 H11C 3.1106 no . .
H6 H7 2.3352 no . .
H7 H8 2.2863 no . .
H8 H9 2.2990 no . .
H9 H12B 2.8090 no . .
H12A H18 2.9601 no . .
H12B H18 3.1235 no . .
H15 H16 2.3329 no . .
Br1 H6 3.3624 no . 1_565
Br1 H7 3.3663 no . 1_565
Br1 H9 3.0376 no . 2_467
Br1 H11C 3.3245 no . 3_656
Br1 H12A 3.5896 no . 2_567
Br1 H12B 3.5358 no . 2_467
Br1 H12B 3.5605 no . 2_567
Br1 H18 3.2591 no . 2_567
O1 H4 2.7909 no . 3_656
O1 H6 3.5154 no . 3_756
O1 H11A 3.4952 no . 1_655
O1 H11B 3.5183 no . 3_656
O1 H15 3.4918 no . 1_455
O2 H11A 2.8147 no . 1_655
O2 H12A 2.7005 no . 1_655
C1 H11A 3.3854 no . 1_655
C2 H11A 3.3616 no . 1_655
C3 H15 3.1727 no . 3_746
C4 H15 3.0750 no . 3_746
C5 H11B 3.3844 no . 1_655
C7 H4 3.4839 no . 1_655
C7 H8 3.4677 no . 2_457
C8 H4 3.5408 no . 1_655
C8 H8 3.0870 no . 2_457
C9 H8 3.2992 no . 2_457
C9 H12A 3.0084 no . 1_655
C10 H11A 3.5629 no . 1_655
C10 H11B 3.4583 no . 1_655
C11 H6 3.5482 no . 3_656
C11 H15 3.1201 no . 3_746
C11 H16 3.5750 no . 3_746
C12 H9 3.0719 no . 1_455
C13 H15 3.2869 no . 1_455
C14 H11B 3.5304 no . 3_656
C14 H12A 3.2317 no . 1_655
C15 H11B 3.1932 no . 3_656
C15 H11C 3.2612 no . 3_756
C15 H12A 3.4310 no . 1_655
C15 H18 3.1039 no . 1_655
C16 H11B 3.0766 no . 3_656
C16 H11C 3.2717 no . 3_656
C16 H11C 3.3127 no . 3_756
C16 H18 3.3513 no . 1_655
C16 H18 3.3249 no . 2_567
C17 H11B 3.3539 no . 3_656
C17 H11C 2.9748 no . 3_656
C17 H18 2.8568 no . 2_567
C18 H11C 3.4002 no . 3_656
C18 H15 3.0705 no . 1_455
C18 H18 3.1687 no . 2_567
H4 O1 2.7909 no . 3_646
H4 C7 3.4839 no . 1_455
H4 C8 3.5408 no . 1_455
H4 H15 2.8439 no . 3_746
H6 Br1 3.3624 no . 1_545
H6 O1 3.5154 no . 3_746
H6 C11 3.5482 no . 3_646
H6 H11A 2.8587 no . 3_646
H6 H11C 3.3704 no . 3_646
H6 H16 3.5072 no . 1_545
H7 Br1 3.3663 no . 1_545
H7 H12B 3.1805 no . 2_557
H7 H16 2.8943 no . 1_545
H8 C7 3.4677 no . 2_557
H8 C8 3.0870 no . 2_557
H8 C9 3.2992 no . 2_557
H8 H8 3.2103 no . 2_457
H8 H8 3.2103 no . 2_557
H8 H9 3.5450 no . 2_557
H8 H12B 3.5958 no . 2_557
H9 Br1 3.0376 no . 2_567
H9 C12 3.0719 no . 1_655
H9 H8 3.5450 no . 2_457
H9 H12A 2.3454 no . 1_655
H9 H12B 2.9835 no . 1_655
H11A O1 3.4952 no . 1_455
H11A O2 2.8147 no . 1_455
H11A C1 3.3854 no . 1_455
H11A C2 3.3616 no . 1_455
H11A C10 3.5629 no . 1_455
H11A H6 2.8587 no . 3_656
H11A H16 3.5614 no . 3_646
H11B O1 3.5183 no . 3_646
H11B C5 3.3844 no . 1_455
H11B C10 3.4583 no . 1_455
H11B C14 3.5304 no . 3_646
H11B C15 3.1932 no . 3_646
H11B C16 3.0766 no . 3_646
H11B C17 3.3539 no . 3_646
H11B H15 3.5371 no . 3_646
H11B H15 3.1584 no . 3_746
H11B H16 3.3493 no . 3_646
H11C Br1 3.3245 no . 3_646
H11C C15 3.2612 no . 3_746
H11C C16 3.2717 no . 3_646
H11C C16 3.3127 no . 3_746
H11C C17 2.9748 no . 3_646
H11C C18 3.4002 no . 3_646
H11C H6 3.3704 no . 3_656
H11C H15 2.6296 no . 3_746
H11C H16 3.5081 no . 3_646
H11C H16 2.7320 no . 3_746
H12A Br1 3.5896 no . 2_467
H12A O2 2.7005 no . 1_455
H12A C9 3.0084 no . 1_455
H12A C14 3.2317 no . 1_455
H12A C15 3.4310 no . 1_455
H12A H9 2.3454 no . 1_455
H12A H15 3.1700 no . 1_455
H12B Br1 3.5605 no . 2_467
H12B Br1 3.5358 no . 2_567
H12B H7 3.1805 no . 2_457
H12B H8 3.5958 no . 2_457
H12B H9 2.9835 no . 1_455
H15 O1 3.4918 no . 1_655
H15 C3 3.1727 no . 3_756
H15 C4 3.0750 no . 3_756
H15 C11 3.1201 no . 3_756
H15 C13 3.2869 no . 1_655
H15 C18 3.0705 no . 1_655
H15 H4 2.8439 no . 3_756
H15 H11B 3.5371 no . 3_656
H15 H11B 3.1584 no . 3_756
H15 H11C 2.6296 no . 3_756
H15 H12A 3.1700 no . 1_655
H15 H18 2.9830 no . 1_655
H16 C11 3.5750 no . 3_756
H16 H6 3.5072 no . 1_565
H16 H7 2.8943 no . 1_565
H16 H11A 3.5614 no . 3_656
H16 H11B 3.3493 no . 3_656
H16 H11C 3.5081 no . 3_656
H16 H11C 2.7320 no . 3_756
H16 H18 3.4110 no . 1_655
H18 Br1 3.2591 no . 2_467
H18 C15 3.1039 no . 1_455
H18 C16 3.3513 no . 1_455
H18 C16 3.3249 no . 2_467
H18 C17 2.8568 no . 2_467
H18 C18 3.1687 no . 2_467
H18 H15 2.9830 no . 1_455
H18 H16 3.4110 no . 1_455
H18 H18 3.3728 no . 2_467
H18 H18 3.3728 no . 2_567

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 952021'
