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#  This CIF contains data from an original supplementary publication
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#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_SF140220_LY_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H27 Br N2 O2'
_chemical_formula_weight         563.47

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.9032(6)
_cell_length_b                   11.1649(7)
_cell_length_c                   27.772(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2760.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2433
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      18.81

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.521
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            24143
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6298
_reflns_number_gt                2682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.997

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0600P)²] 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_abs_structure_details 
; 
 Flack x determined using 818 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.025(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6298
_refine_ls_number_parameters     355
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002

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 0.52869(18) 0.03084(8) -0.15785(3) 0.1427(6) Uani 1 1 d . . . . .
N1 N 0.7560(6) -0.2649(5) -0.02830(19) 0.0608(16) Uani 1 1 d . . . . .
H1A H 0.7973 -0.3179 -0.0465 0.073 Uiso 1 1 calc R U . . .
N2 N 0.5869(6) 0.0510(4) 0.12101(15) 0.0468(13) Uani 1 1 d . . . . .
O1 O 0.4026(5) -0.0782(4) 0.09525(13) 0.0493(11) Uani 1 1 d . . . . .
O2 O 0.4117(16) -0.3685(14) 0.1815(4) 0.112(4) Uani 0.5 1 d . . P . .
H2 H 0.3708 -0.4182 0.1988 0.168 Uiso 0.5 1 calc R U P . .
O2' O 0.6416(11) -0.0164(8) 0.2326(3) 0.065(3) Uani 0.5 1 d . . P . .
H2' H 0.7170 -0.0536 0.2245 0.098 Uiso 0.5 1 calc R U P . .
C1 C 0.6803(8) -0.1678(6) -0.0438(2) 0.0499(16) Uani 1 1 d . . . . .
C2 C 0.6500(9) -0.1294(6) -0.0902(2) 0.066(2) Uani 1 1 d . . . . .
H2A H 0.6836 -0.1719 -0.1169 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5688(9) -0.0264(7) -0.0951(2) 0.072(2) Uani 1 1 d . . . . .
C4 C 0.5161(8) 0.0394(6) -0.0562(2) 0.0726(19) Uani 1 1 d . . . . .
H4 H 0.4609 0.1091 -0.0611 0.087 Uiso 1 1 calc R U . . .
C5 C 0.5469(7) 0.0001(5) -0.0101(2) 0.0571(17) Uani 1 1 d . . . . .
H5 H 0.5130 0.0442 0.0162 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6278(7) -0.1044(5) -0.0025(2) 0.0443(15) Uani 1 1 d . . . . .
C7 C 0.6784(7) -0.1709(6) 0.0385(2) 0.0448(15) Uani 1 1 d . . . . .
C8 C 0.7567(7) -0.2658(6) 0.0209(2) 0.0553(17) Uani 1 1 d . . . . .
H8 H 0.8043 -0.3233 0.0397 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6710(7) -0.1356(5) 0.09186(19) 0.0420(14) Uani 1 1 d . . . . .
C10 C 0.5350(8) -0.0543(5) 0.10244(18) 0.0435(14) Uani 1 1 d . . . . .
C11 C 0.7993(6) -0.0556(6) 0.10565(19) 0.0443(15) Uani 1 1 d . . . . .
C12 C 0.9510(8) -0.0746(6) 0.1035(2) 0.0617(18) Uani 1 1 d . . . . .
H12 H 0.9889 -0.1457 0.0910 0.074 Uiso 1 1 calc R U . . .
C13 C 1.0478(9) 0.0138(7) 0.1201(2) 0.078(2) Uani 1 1 d . . . . .
H13 H 1.1510 0.0008 0.1199 0.094 Uiso 1 1 calc R U . . .
C14 C 0.9917(9) 0.1195(7) 0.1367(2) 0.073(2) Uani 1 1 d . . . . .
H14 H 1.0580 0.1784 0.1471 0.088 Uiso 1 1 calc R U . . .
C15 C 0.8384(9) 0.1417(6) 0.1386(2) 0.0661(19) Uani 1 1 d . . . . .
H15 H 0.8003 0.2137 0.1502 0.079 Uiso 1 1 calc R U . . .
C16 C 0.7462(7) 0.0521(6) 0.12255(19) 0.0489(16) Uani 1 1 d . . . . .
C17 C 0.4879(8) 0.1488(6) 0.1361(2) 0.0644(18) Uani 1 1 d . . . . .
H17A H 0.5285 0.1853 0.1650 0.077 Uiso 1 1 calc R U . . .
H17B H 0.3900 0.1161 0.1440 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4696(8) 0.2426(6) 0.0986(3) 0.070(2) Uani 1 1 d . . . . .
C19 C 0.3702(10) 0.2261(8) 0.0615(3) 0.084(2) Uani 1 1 d . . . . .
H19 H 0.3109 0.1575 0.0612 0.100 Uiso 1 1 calc R U . . .
C20 C 0.3554(15) 0.3063(13) 0.0252(5) 0.132(4) Uani 1 1 d . . . . .
H20 H 0.2870 0.2934 0.0004 0.159 Uiso 1 1 calc R U . . .
C21 C 0.4450(19) 0.4086(17) 0.0259(6) 0.171(7) Uani 1 1 d . U . . .
H21 H 0.4387 0.4628 0.0006 0.205 Uiso 1 1 calc R U . . .
C22 C 0.5425(16) 0.4314(11) 0.0633(6) 0.171(6) Uani 1 1 d . U . . .
H22 H 0.5984 0.5017 0.0644 0.205 Uiso 1 1 calc R U . . .
C23 C 0.5539(13) 0.3469(9) 0.0985(5) 0.131(4) Uani 1 1 d . . . . .
H23 H 0.6213 0.3598 0.1235 0.157 Uiso 1 1 calc R U . . .
C24 C 0.6611(8) -0.2501(6) 0.12288(19) 0.0537(16) Uani 1 1 d . . . . .
H24A H 0.5682 -0.2911 0.1150 0.064 Uiso 1 1 calc R U . . .
H24B H 0.7431 -0.3027 0.1139 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6664(9) -0.2320(6) 0.1765(2) 0.0604(18) Uani 1 1 d . . . . .
C26 C 0.7941(10) -0.2527(9) 0.2006(3) 0.094(3) Uani 1 1 d . . . . .
H26 H 0.8783 -0.2706 0.1821 0.113 Uiso 1 1 calc R U . . .
C27 C 0.8160(12) -0.2503(11) 0.2535(3) 0.128(4) Uani 1 1 d . . . . .
H27A H 0.7209 -0.2387 0.2690 0.193 Uiso 1 1 calc R U . . .
H27B H 0.8824 -0.1858 0.2618 0.193 Uiso 1 1 calc R U . . .
H27C H 0.8589 -0.3248 0.2638 0.193 Uiso 1 1 calc R U . . .
C28 C 0.5258(10) -0.1954(6) 0.2014(2) 0.0634(19) Uani 1 1 d . . . . .
C29 C 0.5219(13) -0.0851(8) 0.2270(2) 0.091(3) Uani 1 1 d . . . . .
C30 C 0.3857(15) -0.0582(10) 0.2501(3) 0.123(4) Uani 1 1 d . U . . .
H30 H 0.3798 0.0117 0.2682 0.147 Uiso 1 1 calc R U . . .
C31 C 0.2614(15) -0.1299(15) 0.2472(4) 0.142(5) Uani 1 1 d . U . . .
H31 H 0.1723 -0.1058 0.2618 0.170 Uiso 1 1 calc R U . . .
C32 C 0.2669(11) -0.2366(12) 0.2232(4) 0.109(3) Uani 1 1 d . . . . .
H32 H 0.1845 -0.2876 0.2224 0.130 Uiso 1 1 calc R U . . .
C33 C 0.3995(12) -0.2656(9) 0.2003(3) 0.080(2) Uani 1 1 d . . . . .


_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 C3 1.890(6) . ?
N1 C1 1.348(8) . ?
N1 C8 1.367(7) . ?
N1 H1A 0.8600 . ?
N2 C10 1.365(7) . ?
N2 C16 1.419(7) . ?
N2 C17 1.465(7) . ?
O1 C10 1.225(7) . ?
O2 C33 1.267(15) . ?
O2 H2 0.8200 . ?
O2' C29 1.322(11) . ?
O2' H2' 0.8200 . ?
C1 C2 1.385(9) . ?
C1 C6 1.428(8) . ?
C2 C3 1.365(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(9) . ?
C4 C5 1.381(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(8) . ?
C7 C8 1.360(8) . ?
C7 C9 1.534(7) . ?
C8 H8 0.9300 . ?
C9 C11 1.500(8) . ?
C9 C10 1.542(9) . ?
C9 C24 1.544(8) . ?
C11 C12 1.368(8) . ?
C11 C16 1.375(8) . ?
C12 C13 1.389(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9300 . ?
C17 C18 1.487(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.371(10) . ?
C18 C23 1.386(12) . ?
C19 C20 1.354(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(16) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.504(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.339(10) . ?
C25 C28 1.488(10) . ?
C26 C27 1.481(11) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.371(10) . ?
C28 C29 1.421(10) . ?
C29 C30 1.405(13) . ?
C30 C31 1.369(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(12) . ?
C32 H32 0.9300 . ?

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
C1 N1 C8 109.1(5) . . ?
C1 N1 H1A 125.5 . . ?
C8 N1 H1A 125.5 . . ?
C10 N2 C16 110.9(5) . . ?
C10 N2 C17 123.1(5) . . ?
C16 N2 C17 125.9(5) . . ?
C33 O2 H2 109.5 . . ?
C29 O2' H2' 109.5 . . ?
N1 C1 C2 130.1(6) . . ?
N1 C1 C6 107.8(5) . . ?
C2 C1 C6 122.1(6) . . ?
C3 C2 C1 117.2(6) . . ?
C3 C2 H2A 121.4 . . ?
C1 C2 H2A 121.4 . . ?
C2 C3 C4 123.2(6) . . ?
C2 C3 Br1 118.5(5) . . ?
C4 C3 Br1 118.3(6) . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 117.7(6) . . ?
C5 C6 C7 136.1(5) . . ?
C1 C6 C7 106.2(5) . . ?
C8 C7 C6 106.2(5) . . ?
C8 C7 C9 124.7(6) . . ?
C6 C7 C9 128.4(5) . . ?
C7 C8 N1 110.6(6) . . ?
C7 C8 H8 124.7 . . ?
N1 C8 H8 124.7 . . ?
C11 C9 C7 111.5(5) . . ?
C11 C9 C10 101.5(4) . . ?
C7 C9 C10 111.6(5) . . ?
C11 C9 C24 113.2(5) . . ?
C7 C9 C24 109.2(5) . . ?
C10 C9 C24 109.6(5) . . ?
O1 C10 N2 125.1(6) . . ?
O1 C10 C9 126.6(5) . . ?
N2 C10 C9 108.3(5) . . ?
C12 C11 C16 119.3(6) . . ?
C12 C11 C9 130.5(6) . . ?
C16 C11 C9 110.2(5) . . ?
C11 C12 C13 119.2(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.9(7) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 116.5(6) . . ?
C16 C15 H15 121.7 . . ?
C14 C15 H15 121.7 . . ?
C15 C16 C11 123.0(6) . . ?
C15 C16 N2 128.0(6) . . ?
C11 C16 N2 109.0(6) . . ?
N2 C17 C18 113.0(5) . . ?
N2 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C23 117.5(9) . . ?
C19 C18 C17 120.2(7) . . ?
C23 C18 C17 122.3(8) . . ?
C20 C19 C18 122.2(10) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.4(13) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 121.6(13) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 117.3(13) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C18 122.9(11) . . ?
C22 C23 H23 118.5 . . ?
C18 C23 H23 118.6 . . ?
C25 C24 C9 116.1(5) . . ?
C25 C24 H24A 108.3 . . ?
C9 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C9 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C28 122.0(6) . . ?
C26 C25 C24 119.9(7) . . ?
C28 C25 C24 118.1(6) . . ?
C25 C26 C27 127.1(8) . . ?
C25 C26 H26 116.4 . . ?
C27 C26 H26 116.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 119.2(8) . . ?
C33 C28 C25 121.5(7) . . ?
C29 C28 C25 119.3(8) . . ?
O2' C29 C30 121.2(8) . . ?
O2' C29 C28 122.8(9) . . ?
C30 C29 C28 115.7(10) . . ?
C31 C30 C29 123.1(10) . . ?
C31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C32 C31 C30 120.6(11) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 117.5(11) . . ?
C31 C32 H32 121.3 . . ?
C33 C32 H32 121.3 . . ?
O2 C33 C28 117.2(10) . . ?
O2 C33 C32 118.5(12) . . ?
C28 C33 C32 123.8(9) . . ?

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 N1 C1 C2 -179.9(7) . . . . ?
C8 N1 C1 C6 -1.0(7) . . . . ?
N1 C1 C2 C3 179.6(7) . . . . ?
C6 C1 C2 C3 0.9(10) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C1 C2 C3 Br1 178.7(5) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
Br1 C3 C4 C5 -178.8(5) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C4 C5 C6 C1 1.3(9) . . . . ?
C4 C5 C6 C7 -179.5(6) . . . . ?
N1 C1 C6 C5 179.6(5) . . . . ?
C2 C1 C6 C5 -1.4(9) . . . . ?
N1 C1 C6 C7 0.2(7) . . . . ?
C2 C1 C6 C7 179.1(6) . . . . ?
C5 C6 C7 C8 -178.6(7) . . . . ?
C1 C6 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C9 -7.7(11) . . . . ?
C1 C6 C7 C9 171.5(6) . . . . ?
C6 C7 C8 N1 -1.3(7) . . . . ?
C9 C7 C8 N1 -172.6(6) . . . . ?
C1 N1 C8 C7 1.5(7) . . . . ?
C8 C7 C9 C11 86.7(7) . . . . ?
C6 C7 C9 C11 -82.6(7) . . . . ?
C8 C7 C9 C10 -160.6(6) . . . . ?
C6 C7 C9 C10 30.1(8) . . . . ?
C8 C7 C9 C24 -39.2(8) . . . . ?
C6 C7 C9 C24 151.5(6) . . . . ?
C16 N2 C10 O1 -177.2(5) . . . . ?
C17 N2 C10 O1 1.8(9) . . . . ?
C16 N2 C10 C9 2.3(6) . . . . ?
C17 N2 C10 C9 -178.8(5) . . . . ?
C11 C9 C10 O1 177.2(5) . . . . ?
C7 C9 C10 O1 58.3(7) . . . . ?
C24 C9 C10 O1 -62.8(7) . . . . ?
C11 C9 C10 N2 -2.2(5) . . . . ?
C7 C9 C10 N2 -121.1(5) . . . . ?
C24 C9 C10 N2 117.8(5) . . . . ?
C7 C9 C11 C12 -59.2(8) . . . . ?
C10 C9 C11 C12 -178.2(6) . . . . ?
C24 C9 C11 C12 64.4(8) . . . . ?
C7 C9 C11 C16 120.4(5) . . . . ?
C10 C9 C11 C16 1.4(6) . . . . ?
C24 C9 C11 C16 -116.0(5) . . . . ?
C16 C11 C12 C13 2.4(9) . . . . ?
C9 C11 C12 C13 -178.0(6) . . . . ?
C11 C12 C13 C14 -2.3(10) . . . . ?
C12 C13 C14 C15 1.4(11) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C14 C15 C16 C11 0.7(9) . . . . ?
C14 C15 C16 N2 179.3(6) . . . . ?
C12 C11 C16 C15 -1.6(9) . . . . ?
C9 C11 C16 C15 178.7(5) . . . . ?
C12 C11 C16 N2 179.5(5) . . . . ?
C9 C11 C16 N2 -0.2(6) . . . . ?
C10 N2 C16 C15 179.8(6) . . . . ?
C17 N2 C16 C15 0.9(10) . . . . ?
C10 N2 C16 C11 -1.3(6) . . . . ?
C17 N2 C16 C11 179.7(5) . . . . ?
C10 N2 C17 C18 -96.8(7) . . . . ?
C16 N2 C17 C18 82.0(8) . . . . ?
N2 C17 C18 C19 81.1(8) . . . . ?
N2 C17 C18 C23 -96.7(8) . . . . ?
C23 C18 C19 C20 1.3(12) . . . . ?
C17 C18 C19 C20 -176.6(8) . . . . ?
C18 C19 C20 C21 0.1(15) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C18 -2(2) . . . . ?
C19 C18 C23 C22 -0.5(15) . . . . ?
C17 C18 C23 C22 177.4(11) . . . . ?
C11 C9 C24 C25 50.0(8) . . . . ?
C7 C9 C24 C25 174.9(6) . . . . ?
C10 C9 C24 C25 -62.5(8) . . . . ?
C9 C24 C25 C26 -101.4(8) . . . . ?
C9 C24 C25 C28 80.8(8) . . . . ?
C28 C25 C26 C27 3.6(14) . . . . ?
C24 C25 C26 C27 -174.0(8) . . . . ?
C26 C25 C28 C33 -117.3(8) . . . . ?
C24 C25 C28 C33 60.4(9) . . . . ?
C26 C25 C28 C29 62.7(10) . . . . ?
C24 C25 C28 C29 -119.6(7) . . . . ?
C33 C28 C29 O2' 175.2(8) . . . . ?
C25 C28 C29 O2' -4.9(11) . . . . ?
C33 C28 C29 C30 1.0(10) . . . . ?
C25 C28 C29 C30 -179.0(7) . . . . ?
O2' C29 C30 C31 -176.6(11) . . . . ?
C28 C29 C30 C31 -2.4(15) . . . . ?
C29 C30 C31 C32 3.5(19) . . . . ?
C30 C31 C32 C33 -3.1(18) . . . . ?
C29 C28 C33 O2 -173.0(9) . . . . ?
C25 C28 C33 O2 7.1(12) . . . . ?
C29 C28 C33 C32 -0.8(12) . . . . ?
C25 C28 C33 C32 179.2(8) . . . . ?
C31 C32 C33 O2 173.8(12) . . . . ?
C31 C32 C33 C28 1.8(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O2' 0.82 2.20 2.941(13) 150.2 3_645

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 988256'
