# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1514776'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H25 Br'
_chemical_formula_weight         477.42

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.6879(6)
_cell_length_b                   10.8287(8)
_cell_length_c                   12.5904(8)
_cell_angle_alpha                109.624(7)
_cell_angle_beta                 101.816(6)
_cell_angle_gamma                94.794(6)
_cell_volume                     1201.01(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4579
_cell_measurement_theta_min      5.0010
_cell_measurement_theta_max      71.6090

_exptl_crystal_description       Needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.432
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8244
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.848
_diffrn_reflns_theta_max         71.780
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4579
_reflns_number_gt                3567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.1081P)²+1.3829P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4579
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.2263
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.004
_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 -0.83864(7) -0.08960(9) -0.51331(7) 0.1209(4) Uani 1 1 d . . . . .
C13 C 0.1369(5) 0.2549(4) 0.1613(4) 0.0616(9) Uani 1 1 d . . . . .
C8 C -0.0009(5) 0.1999(4) 0.0827(4) 0.0697(11) Uani 1 1 d . . . . .
C5 C 0.2035(4) 0.3557(4) 0.0295(4) 0.0595(9) Uani 1 1 d . . . . .
C14 C 0.2402(4) 0.3293(4) 0.1326(3) 0.0573(9) Uani 1 1 d . . . . .
C6 C 0.0644(5) 0.3019(5) -0.0488(4) 0.0710(11) Uani 1 1 d . . . . .
C7 C -0.0355(5) 0.2217(5) -0.0228(5) 0.0752(12) Uani 1 1 d . . . . .
C4 C 0.3028(5) 0.4345(4) -0.0015(4) 0.0703(11) Uani 1 1 d . . . . .
H4 H 0.3940 0.4682 0.0474 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3886(5) 0.3734(4) 0.2091(3) 0.0598(9) Uani 1 1 d . . . . .
C29 C -0.6670(5) -0.0034(6) -0.3952(4) 0.0771(12) Uani 1 1 d . . . . .
C12 C 0.1660(6) 0.2327(4) 0.2687(4) 0.0721(11) Uani 1 1 d . . . . .
H12 H 0.2545 0.2693 0.3213 0.087 Uiso 1 1 calc R U . . .
C17 C 0.4903(5) 0.2905(4) 0.1890(4) 0.0657(10) Uani 1 1 d . . . . .
C20 C 0.6669(6) 0.4486(6) 0.3530(4) 0.0848(14) Uani 1 1 d . . . . .
C22 C 0.4289(6) 0.4958(4) 0.3020(4) 0.0728(11) Uani 1 1 d . . . . .
C26 C -0.4201(6) 0.1198(5) -0.2238(5) 0.0772(12) Uani 1 1 d . . . . .
C18 C 0.6274(5) 0.3309(6) 0.2625(5) 0.0813(13) Uani 1 1 d . . . . .
H18 H 0.6945 0.2747 0.2489 0.098 Uiso 1 1 calc R U . . .
C28 C -0.5514(7) -0.0634(7) -0.3920(6) 0.113(2) Uani 1 1 d . . . . .
H28 H -0.5554 -0.1471 -0.4472 0.136 Uiso 1 1 calc R U . . .
C3 C 0.2677(6) 0.4610(6) -0.0992(5) 0.0864(14) Uani 1 1 d . . . . .
H3 H 0.3344 0.5127 -0.1172 0.104 Uiso 1 1 calc R U . . .
C1 C 0.0341(6) 0.3329(7) -0.1523(5) 0.0986(17) Uani 1 1 d . . . . .
H1 H -0.0544 0.2978 -0.2052 0.118 Uiso 1 1 calc R U . . .
C10 C -0.0649(7) 0.1023(6) 0.2173(6) 0.0956(17) Uani 1 1 d . . . . .
H10 H -0.1313 0.0514 0.2362 0.115 Uiso 1 1 calc R U . . .
C9 C -0.0980(6) 0.1200(5) 0.1144(6) 0.0867(15) Uani 1 1 d . . . . .
H9 H -0.1863 0.0792 0.0629 0.104 Uiso 1 1 calc R U . . .
C16 C 0.4540(6) 0.1585(5) 0.0885(5) 0.0928(16) Uani 1 1 d . . . . .
H16A H 0.3759 0.1042 0.0962 0.139 Uiso 1 1 calc R U . . .
H16B H 0.5359 0.1143 0.0891 0.139 Uiso 1 1 calc R U . . .
H16C H 0.4274 0.1733 0.0166 0.139 Uiso 1 1 calc R U . . .
C11 C 0.0684(7) 0.1598(6) 0.2958(6) 0.0893(15) Uani 1 1 d . . . . .
H11 H 0.0897 0.1478 0.3668 0.107 Uiso 1 1 calc R U . . .
C25 C -0.2898(6) 0.1884(5) -0.1319(5) 0.0894(15) Uani 1 1 d . . . . .
H25 H -0.2959 0.2717 -0.0810 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5670(7) 0.5293(6) 0.3707(4) 0.0921(16) Uani 1 1 d . . . . .
H21 H 0.5930 0.6108 0.4320 0.111 Uiso 1 1 calc R U . . .
C2 C 0.1298(7) 0.4109(7) -0.1754(5) 0.1024(18) Uani 1 1 d . . . . .
H2 H 0.1053 0.4321 -0.2417 0.123 Uiso 1 1 calc R U . . .
C30 C -0.6630(6) 0.1147(6) -0.3139(7) 0.1039(19) Uani 1 1 d . . . . .
H30 H -0.7443 0.1548 -0.3141 0.125 Uiso 1 1 calc R U . . .
C24 C -0.1736(6) 0.1516(6) -0.1126(6) 0.0996(18) Uani 1 1 d . . . . .
H24 H -0.1702 0.0663 -0.1615 0.120 Uiso 1 1 calc R U . . .
C31 C -0.5409(7) 0.1757(6) -0.2316(7) 0.106(2) Uani 1 1 d . . . . .
H31 H -0.5391 0.2597 -0.1778 0.127 Uiso 1 1 calc R U . . .
C27 C -0.4275(6) -0.0020(6) -0.3078(6) 0.105(2) Uani 1 1 d . . . . .
H27 H -0.3473 -0.0435 -0.3077 0.126 Uiso 1 1 calc R U . . .
C19 C 0.8174(7) 0.4877(10) 0.4297(6) 0.132(3) Uani 1 1 d . . . . .
H19A H 0.8243 0.4495 0.4889 0.197 Uiso 1 1 calc R U . . .
H19B H 0.8402 0.5827 0.4655 0.197 Uiso 1 1 calc R U . . .
H19C H 0.8832 0.4555 0.3834 0.197 Uiso 1 1 calc R U . . .
C23 C 0.3211(7) 0.5890(5) 0.3258(6) 0.1018(19) Uani 1 1 d . . . . .
H23A H 0.3620 0.6633 0.3968 0.153 Uiso 1 1 calc R U . . .
H23B H 0.2369 0.5424 0.3331 0.153 Uiso 1 1 calc R U . . .
H23C H 0.2962 0.6202 0.2626 0.153 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 C29 1.909(5) . ?
C13 C14 1.411(6) . ?
C13 C12 1.429(6) . ?
C13 C8 1.430(6) . ?
C8 C7 1.405(7) . ?
C8 C9 1.429(7) . ?
C5 C14 1.404(6) . ?
C5 C4 1.430(6) . ?
C5 C6 1.437(6) . ?
C14 C15 1.494(6) . ?
C6 C7 1.406(7) . ?
C6 C1 1.432(7) . ?
C7 C24 1.509(7) . ?
C4 C3 1.339(7) . ?
C15 C17 1.392(6) . ?
C15 C22 1.401(6) . ?
C29 C30 1.334(8) . ?
C29 C28 1.341(8) . ?
C12 C11 1.350(7) . ?
C17 C18 1.392(7) . ?
C17 C16 1.512(7) . ?
C20 C18 1.354(8) . ?
C20 C21 1.359(9) . ?
C20 C19 1.510(8) . ?
C22 C21 1.380(7) . ?
C22 C23 1.516(8) . ?
C26 C31 1.363(8) . ?
C26 C27 1.371(8) . ?
C26 C25 1.466(7) . ?
C28 C27 1.371(8) . ?
C3 C2 1.416(8) . ?
C1 C2 1.342(9) . ?
C10 C9 1.351(9) . ?
C10 C11 1.400(9) . ?
C25 C24 1.230(8) . ?
C30 C31 1.348(9) . ?

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
C14 C13 C12 121.4(4) . . ?
C14 C13 C8 120.3(4) . . ?
C12 C13 C8 118.2(4) . . ?
C7 C8 C9 122.2(5) . . ?
C7 C8 C13 120.3(4) . . ?
C9 C8 C13 117.5(5) . . ?
C14 C5 C4 121.4(4) . . ?
C14 C5 C6 120.3(4) . . ?
C4 C5 C6 118.3(4) . . ?
C5 C14 C13 119.3(4) . . ?
C5 C14 C15 120.9(4) . . ?
C13 C14 C15 119.7(4) . . ?
C7 C6 C1 122.5(5) . . ?
C7 C6 C5 120.2(4) . . ?
C1 C6 C5 117.3(4) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 C24 120.8(5) . . ?
C6 C7 C24 119.5(5) . . ?
C3 C4 C5 121.6(5) . . ?
C17 C15 C22 118.5(4) . . ?
C17 C15 C14 119.5(4) . . ?
C22 C15 C14 122.0(4) . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 Br1 120.2(4) . . ?
C28 C29 Br1 119.9(4) . . ?
C11 C12 C13 121.7(5) . . ?
C15 C17 C18 119.1(4) . . ?
C15 C17 C16 120.9(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C20 C21 117.5(5) . . ?
C18 C20 C19 120.5(6) . . ?
C21 C20 C19 122.0(6) . . ?
C21 C22 C15 119.0(5) . . ?
C21 C22 C23 121.1(5) . . ?
C15 C22 C23 119.9(5) . . ?
C31 C26 C27 116.0(5) . . ?
C31 C26 C25 121.4(5) . . ?
C27 C26 C25 122.6(5) . . ?
C20 C18 C17 122.7(5) . . ?
C29 C28 C27 120.3(5) . . ?
C4 C3 C2 120.4(5) . . ?
C2 C1 C6 121.9(5) . . ?
C9 C10 C11 120.6(5) . . ?
C10 C9 C8 121.7(5) . . ?
C12 C11 C10 120.2(5) . . ?
C24 C25 C26 129.4(6) . . ?
C20 C21 C22 123.1(5) . . ?
C1 C2 C3 120.4(5) . . ?
C29 C30 C31 119.8(5) . . ?
C25 C24 C7 130.8(6) . . ?
C30 C31 C26 122.9(6) . . ?
C28 C27 C26 121.0(5) . . ?

_refine_diff_density_max         1.637
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1514222'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT411_shelx               
;
RESPONSE: Short Inter H1..H24 Contact is may be due to weak attractive
interaction between C1 and H24.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H17 Br O'
_chemical_formula_sum            'C26 H17 Br O'
_chemical_formula_weight         425.30

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5335(4)
_cell_length_b                   27.1807(14)
_cell_length_c                   8.7807(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.756(2)
_cell_angle_gamma                90
_cell_volume                     1928.50(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3547
_cell_measurement_theta_min      2.562
_cell_measurement_theta_max      27.477

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_absorpt_coefficient_mu    2.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94760
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.562
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4394
_reflns_number_gt                3547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0729P)²+4.4837P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4394
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1739
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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 0.00094(8) 0.55420(2) 0.85910(8) 0.0770(3) Uani 1 1 d . . . . .
C5 C 0.7651(4) 0.35845(13) 0.5855(4) 0.0313(7) Uani 1 1 d . . . . .
C6 C 0.8608(4) 0.32740(13) 0.5175(4) 0.0317(7) Uani 1 1 d . . . . .
C8 C 0.6675(4) 0.34285(13) 0.2488(4) 0.0324(7) Uani 1 1 d . . . . .
C10 C 0.6202(4) 0.38127(13) 0.4851(4) 0.0343(7) Uani 1 1 d . . . . .
C7 C 0.8146(4) 0.32154(13) 0.3493(4) 0.0318(7) Uani 1 1 d . . . . .
C9 C 0.5676(4) 0.37274(13) 0.3177(4) 0.0339(7) Uani 1 1 d . . . . .
C23 C 0.9262(4) 0.29442(13) 0.2816(4) 0.0341(7) Uani 1 1 d . . . . .
C4 C 0.8170(5) 0.36393(15) 0.7561(5) 0.0408(8) Uani 1 1 d . . . . .
H4 H 0.7565 0.3850 0.8030 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6148(5) 0.33709(15) 0.0776(5) 0.0418(9) Uani 1 1 d . . . . .
H11 H 0.6800 0.3180 0.0300 0.050 Uiso 1 1 calc R U . . .
C1 C 0.9996(5) 0.30228(15) 0.6243(5) 0.0405(8) Uani 1 1 d . . . . .
H1 H 1.0631 0.2810 0.5812 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8795(7) 0.25255(15) 0.1949(6) 0.0546(11) Uani 1 1 d . . . . .
H24 H 0.7754 0.2363 0.1653 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2942(5) 0.44646(14) 0.6397(5) 0.0411(9) Uani 1 1 d . . . . .
C20 C 0.1216(5) 0.50943(15) 0.7746(5) 0.0437(9) Uani 1 1 d . . . . .
C14 C 0.4214(5) 0.39461(16) 0.2109(5) 0.0425(9) Uani 1 1 d . . . . .
H14 H 0.3546 0.4146 0.2540 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5315(5) 0.41608(15) 0.5601(5) 0.0436(9) Uani 1 1 d . . . . .
H15 H 0.5924 0.4440 0.6123 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3752(5) 0.38758(18) 0.0497(5) 0.0492(10) Uani 1 1 d . . . . .
H13 H 0.2766 0.4024 -0.0182 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3804(5) 0.41258(15) 0.5622(5) 0.0448(9) Uani 1 1 d . . . . .
H16 H 0.3185 0.3851 0.5077 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2870(6) 0.51780(17) 0.8038(6) 0.0548(11) Uani 1 1 d . . . . .
H21 H 0.3413 0.5445 0.8693 0.066 Uiso 1 1 calc R U . . .
C2 C 1.0430(5) 0.30811(17) 0.7863(5) 0.0466(9) Uani 1 1 d . . . . .
H2 H 1.1356 0.2908 0.8550 0.056 Uiso 1 1 calc R U . . .
O1 O 1.0846(5) 0.3083(2) 0.3024(6) 0.0970(15) Uani 1 1 d . . . . .
C12 C 0.4730(5) 0.35838(18) -0.0180(5) 0.0497(10) Uani 1 1 d . . . . .
H12 H 0.4394 0.3536 -0.1311 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9513(5) 0.33960(17) 0.8527(5) 0.0467(9) Uani 1 1 d . . . . .
H3 H 0.9836 0.3439 0.9660 0.056 Uiso 1 1 calc R U . . .
C22 C 0.3730(6) 0.48618(18) 0.7350(6) 0.0564(11) Uani 1 1 d . . . . .
H22 H 0.4875 0.4916 0.7530 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0416(6) 0.47017(18) 0.6839(6) 0.0533(11) Uani 1 1 d . . . . .
H19 H -0.0727 0.4648 0.6672 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1283(6) 0.43877(16) 0.6176(6) 0.0488(10) Uani 1 1 d . . . . .
H18 H 0.0734 0.4114 0.5558 0.059 Uiso 1 1 calc R U . . .
C26 C 1.1376(10) 0.2673(5) 0.2153(11) 0.133(5) Uani 1 1 d . . . . .
H26 H 1.2444 0.2636 0.2047 0.160 Uiso 1 1 calc R U . . .
C25 C 1.0205(17) 0.2393(4) 0.1603(11) 0.151(6) Uani 1 1 d . . . . .
H25 H 1.0261 0.2109 0.0991 0.181 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 C20 1.893(4) . ?
C5 C10 1.411(5) . ?
C5 C4 1.427(5) . ?
C5 C6 1.431(5) . ?
C6 C7 1.410(5) . ?
C6 C1 1.426(5) . ?
C8 C7 1.406(5) . ?
C8 C11 1.432(5) . ?
C8 C9 1.444(5) . ?
C10 C9 1.411(5) . ?
C10 C15 1.491(5) . ?
C7 C23 1.472(5) . ?
C9 C14 1.427(5) . ?
C23 C24 1.356(5) . ?
C23 O1 1.357(5) . ?
C4 C3 1.358(6) . ?
C4 H4 0.9500 . ?
C11 C12 1.360(6) . ?
C11 H11 0.9500 . ?
C1 C2 1.359(6) . ?
C1 H1 0.9500 . ?
C24 C25 1.380(11) . ?
C24 H24 0.9500 . ?
C17 C18 1.382(6) . ?
C17 C22 1.398(6) . ?
C17 C16 1.475(5) . ?
C20 C21 1.370(6) . ?
C20 C19 1.374(6) . ?
C14 C13 1.355(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.299(6) . ?
C15 H15 0.9500 . ?
C13 C12 1.414(6) . ?
C13 H13 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C2 C3 1.406(6) . ?
C2 H2 0.9500 . ?
O1 C26 1.501(12) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C22 H22 0.9500 . ?
C19 C18 1.376(6) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C26 C25 1.225(16) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?

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
C10 C5 C4 121.6(3) . . ?
C10 C5 C6 120.1(3) . . ?
C4 C5 C6 118.3(3) . . ?
C7 C6 C1 121.9(3) . . ?
C7 C6 C5 119.9(3) . . ?
C1 C6 C5 118.2(3) . . ?
C7 C8 C11 122.0(3) . . ?
C7 C8 C9 119.8(3) . . ?
C11 C8 C9 118.2(3) . . ?
C5 C10 C9 120.0(3) . . ?
C5 C10 C15 118.1(3) . . ?
C9 C10 C15 121.9(3) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 C23 121.0(3) . . ?
C6 C7 C23 118.7(3) . . ?
C10 C9 C14 122.3(3) . . ?
C10 C9 C8 119.7(3) . . ?
C14 C9 C8 118.0(3) . . ?
C24 C23 O1 114.1(4) . . ?
C24 C23 C7 122.4(4) . . ?
O1 C23 C7 123.5(4) . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C12 C11 C8 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C8 C11 H11 119.4 . . ?
C2 C1 C6 121.4(4) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C23 C24 C25 102.9(7) . . ?
C23 C24 H24 128.5 . . ?
C25 C24 H24 128.5 . . ?
C18 C17 C22 118.3(4) . . ?
C18 C17 C16 118.8(4) . . ?
C22 C17 C16 122.9(4) . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 Br1 118.5(3) . . ?
C19 C20 Br1 119.7(3) . . ?
C13 C14 C9 121.7(4) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C16 C15 C10 127.4(4) . . ?
C16 C15 H15 116.3 . . ?
C10 C15 H15 116.3 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C16 C17 127.3(4) . . ?
C15 C16 H16 116.4 . . ?
C17 C16 H16 116.4 . . ?
C20 C21 C22 118.2(4) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C23 O1 C26 100.1(6) . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C21 C22 C17 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C25 C26 O1 108.7(5) . . ?
C25 C26 H26 125.7 . . ?
O1 C26 H26 125.7 . . ?
C26 C25 C24 114.2(8) . . ?
C26 C25 H25 122.9 . . ?
C24 C25 H25 122.9 . . ?

_refine_diff_density_max         1.271
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.092



