# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mo_140632lt_0m
_audit_block_doi                 10.5517/cc1351dq
_database_code_depnum_ccdc_archive 'CCDC 1017742'
_audit_update_record             
;
2014-08-03 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H24 Br Cl2 N'
_chemical_formula_weight         537.30

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   12.2686(9)
_cell_length_b                   12.6470(9)
_cell_length_c                   31.172(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4836.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5452
_cell_measurement_theta_min      2.6136
_cell_measurement_theta_max      25.6317

_exptl_crystal_description       Lamellar
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.939
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7603
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 8.3333
_diffrn_reflns_number            36389
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4966
_reflns_number_gt                3781
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  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)+(0.0510P)²+36.6274P] 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         4966
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_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 0.64563(4) 0.24163(4) 0.33255(2) 0.02227(16) Uani 1 1 d . . . . .
C1 C 0.6321(4) 0.2302(3) 0.27221(14) 0.0127(9) Uani 1 1 d . . . . .
C2 C 0.5433(4) 0.1736(3) 0.25497(15) 0.0126(9) Uani 1 1 d . . . . .
C3 C 0.4635(4) 0.1207(4) 0.28042(16) 0.0163(10) Uani 1 1 d . . . . .
H3 H 0.4676 0.1249 0.3108 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3814(4) 0.0641(4) 0.26187(17) 0.0182(11) Uani 1 1 d . . . . .
H4 H 0.3295 0.0290 0.2794 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3727(4) 0.0573(4) 0.21652(17) 0.0175(10) Uani 1 1 d . . . . .
H5 H 0.3157 0.0170 0.2039 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4456(4) 0.1083(3) 0.19107(16) 0.0139(9) Uani 1 1 d . . . . .
H6 H 0.4385 0.1039 0.1608 0.017 Uiso 1 1 calc R U . . .
C7 C 0.5334(4) 0.1689(3) 0.20921(15) 0.0120(9) Uani 1 1 d . . . . .
C8 C 0.6070(4) 0.2244(3) 0.18295(15) 0.0126(9) Uani 1 1 d . . . . .
C9 C 0.6964(4) 0.2781(3) 0.20058(16) 0.0138(9) Uani 1 1 d . . . . .
C10 C 0.7741(4) 0.3319(4) 0.17427(17) 0.0163(10) Uani 1 1 d . . . . .
H10 H 0.7650 0.3323 0.1440 0.020 Uiso 1 1 calc R U . . .
C11 C 0.8613(4) 0.3825(4) 0.19206(18) 0.0217(11) Uani 1 1 d . . . . .
H11 H 0.9126 0.4172 0.1741 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8755(4) 0.3836(4) 0.23676(18) 0.0213(11) Uani 1 1 d . . . . .
H12 H 0.9367 0.4192 0.2486 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8035(4) 0.3349(4) 0.26341(17) 0.0177(10) Uani 1 1 d . . . . .
H13 H 0.8150 0.3367 0.2935 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7106(4) 0.2808(3) 0.24634(16) 0.0139(9) Uani 1 1 d . . . . .
C15 C 0.4976(4) 0.2903(4) 0.12370(16) 0.0150(10) Uani 1 1 d . . . . .
C16 C 0.4773(4) 0.3865(4) 0.14380(16) 0.0149(10) Uani 1 1 d . . . . .
H16 H 0.5244 0.4105 0.1659 0.018 Uiso 1 1 calc R U . . .
C17 C 0.3887(4) 0.4474(4) 0.13173(17) 0.0199(11) Uani 1 1 d . . . . .
H17 H 0.3770 0.5136 0.1454 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3163(4) 0.4143(4) 0.10005(17) 0.0203(11) Uani 1 1 d . . . . .
C19 C 0.3369(4) 0.3170(4) 0.08085(16) 0.0213(11) Uani 1 1 d . . . . .
H19 H 0.2885 0.2920 0.0593 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4261(4) 0.2552(4) 0.09220(15) 0.0193(10) Uani 1 1 d . . . . .
H20 H 0.4382 0.1892 0.0784 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2178(4) 0.4804(5) 0.08849(19) 0.0308(13) Uani 1 1 d . . . . .
H21A H 0.1582 0.4647 0.1084 0.046 Uiso 1 1 calc R U . . .
H21B H 0.1948 0.4637 0.0591 0.046 Uiso 1 1 calc R U . . .
H21C H 0.2366 0.5555 0.0904 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6548(4) 0.1716(4) 0.10891(16) 0.0169(10) Uani 1 1 d . . . . .
C23 C 0.6567(4) 0.1934(4) 0.06512(16) 0.0202(10) Uani 1 1 d . . . . .
H23 H 0.6126 0.2486 0.0539 0.024 Uiso 1 1 calc R U . . .
C24 C 0.7220(4) 0.1356(4) 0.03799(18) 0.0250(12) Uani 1 1 d . . . . .
H24 H 0.7199 0.1507 0.0082 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7910(4) 0.0559(4) 0.05246(17) 0.0214(11) Uani 1 1 d . . . . .
C26 C 0.7907(4) 0.0361(4) 0.09651(17) 0.0218(11) Uani 1 1 d . . . . .
H26 H 0.8372 -0.0171 0.1078 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7236(4) 0.0927(4) 0.12428(17) 0.0193(10) Uani 1 1 d . . . . .
H27 H 0.7248 0.0772 0.1541 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8584(5) -0.0097(5) 0.02234(18) 0.0290(12) Uani 1 1 d . . . . .
H28A H 0.8161 -0.0713 0.0130 0.044 Uiso 1 1 calc R U . . .
H28B H 0.9246 -0.0335 0.0370 0.044 Uiso 1 1 calc R U . . .
H28C H 0.8785 0.0329 -0.0027 0.044 Uiso 1 1 calc R U . . .
C29 C 0.9524(6) 0.2896(6) 0.0713(2) 0.0504(19) Uani 1 1 d . . . . .
H29A H 0.9717 0.3213 0.0993 0.060 Uiso 1 1 calc R U . . .
H29B H 0.8821 0.2520 0.0746 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 1.05394(13) 0.19979(14) 0.05575(6) 0.0426(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9392(2) 0.3895(2) 0.03257(14) 0.1179(13) Uani 1 1 d . . . . .
N1 N 0.5876(3) 0.2279(3) 0.13765(12) 0.0132(8) 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 C1 1.894(5) . ?
C1 C14 1.409(7) . ?
C1 C2 1.410(6) . ?
C2 C3 1.428(6) . ?
C2 C7 1.433(7) . ?
C3 C4 1.364(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.359(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(6) . ?
C8 C9 1.402(6) . ?
C8 N1 1.433(6) . ?
C9 C10 1.430(7) . ?
C9 C14 1.437(7) . ?
C10 C11 1.364(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.360(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.432(6) . ?
C13 H13 0.9500 . ?
C15 C20 1.389(7) . ?
C15 C16 1.391(7) . ?
C15 N1 1.426(6) . ?
C16 C17 1.384(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(7) . ?
C18 C21 1.513(7) . ?
C19 C20 1.391(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.392(7) . ?
C22 C23 1.393(7) . ?
C22 N1 1.410(6) . ?
C23 C24 1.375(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(8) . ?
C25 C28 1.501(7) . ?
C26 C27 1.392(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Cl1 1.755(7) . ?
C29 Cl2 1.756(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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 C1 C2 122.7(4) . . ?
C14 C1 Br1 118.3(3) . . ?
C2 C1 Br1 119.0(3) . . ?
C1 C2 C3 123.8(4) . . ?
C1 C2 C7 117.8(4) . . ?
C3 C2 C7 118.4(4) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C2 120.3(4) . . ?
C8 C7 C6 121.2(4) . . ?
C2 C7 C6 118.5(4) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 N1 120.1(4) . . ?
C7 C8 N1 118.9(4) . . ?
C8 C9 C10 121.8(4) . . ?
C8 C9 C14 119.7(4) . . ?
C10 C9 C14 118.5(4) . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C1 C14 C13 123.2(5) . . ?
C1 C14 C9 118.3(4) . . ?
C13 C14 C9 118.4(4) . . ?
C20 C15 C16 119.0(4) . . ?
C20 C15 N1 121.9(4) . . ?
C16 C15 N1 119.0(4) . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 117.1(5) . . ?
C19 C18 C21 122.1(5) . . ?
C17 C18 C21 120.8(5) . . ?
C20 C19 C18 122.0(5) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C15 C20 C19 119.8(5) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
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 . . ?
C27 C22 C23 118.0(4) . . ?
C27 C22 N1 119.8(4) . . ?
C23 C22 N1 122.2(4) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 122.7(5) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 116.5(5) . . ?
C24 C25 C28 122.2(5) . . ?
C26 C25 C28 121.2(5) . . ?
C27 C26 C25 121.4(5) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C22 120.9(5) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1 C29 Cl2 109.9(4) . . ?
Cl1 C29 H29A 109.7 . . ?
Cl2 C29 H29A 109.7 . . ?
Cl1 C29 H29B 109.7 . . ?
Cl2 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C22 N1 C15 122.6(4) . . ?
C22 N1 C8 120.9(4) . . ?
C15 N1 C8 116.5(4) . . ?

_refine_diff_density_max         3.383
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_140411ltc
_audit_block_doi                 10.5517/cc1351fr
_database_code_depnum_ccdc_archive 'CCDC 1017743'
_audit_update_record             
;
2014-08-03 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 Br N'
_chemical_formula_weight         452.38

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 n 1'
_symmetry_space_group_name_hall  'P -2yac'

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

_cell_length_a                   11.1157(3)
_cell_length_b                   16.9988(4)
_cell_length_c                   11.1207(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1120(10)
_cell_angle_gamma                90.00
_cell_volume                     2101.29(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5486
_cell_measurement_theta_min      2.8521
_cell_measurement_theta_max      26.3357

_exptl_crystal_description       Lump
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            17454
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         26.43
_reflns_number_total             7167
_reflns_number_gt                6289
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  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)+(0.0989P)²+1.0145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(13)
_refine_ls_number_reflns         7167
_refine_ls_number_parameters     545
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_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
Br1 Br 0.10355(5) 0.49870(3) 1.15779(5) 0.02926(18) Uani 1 1 d . . .
Br2 Br 1.39447(5) 0.99575(3) 0.35104(5) 0.03253(19) Uani 1 1 d . . .
N1 N 0.0964(5) 0.5035(2) 0.6088(4) 0.0192(10) Uani 1 1 d . . .
N2 N 0.8449(5) 0.9970(2) 0.3518(4) 0.0154(10) Uani 1 1 d . . .
C1 C 0.4184(5) 0.7117(3) 0.3607(5) 0.0251(13) Uani 1 1 d . . .
H1A H 0.4111 0.7032 0.2739 0.038 Uiso 1 1 calc R . .
H1B H 0.5011 0.7008 0.3863 0.038 Uiso 1 1 calc R . .
H1C H 0.3980 0.7664 0.3797 0.038 Uiso 1 1 calc R . .
C2 C 0.3318(5) 0.6564(3) 0.4271(5) 0.0219(12) Uani 1 1 d . . .
C3 C 0.2206(5) 0.6399(3) 0.3798(4) 0.0226(12) Uani 1 1 d . . .
H3 H 0.1975 0.6625 0.3051 0.027 Uiso 1 1 calc R . .
C4 C 0.1404(5) 0.5899(3) 0.4404(4) 0.0206(11) Uani 1 1 d . . .
H4 H 0.0630 0.5794 0.4078 0.025 Uiso 1 1 calc R . .
C5 C 0.1759(5) 0.5560(2) 0.5487(4) 0.0151(10) Uani 1 1 d . . .
C6 C 0.0230(5) 0.4501(2) 0.5464(4) 0.0147(10) Uani 1 1 d . . .
C7 C -0.0899(5) 0.4276(3) 0.5938(4) 0.0182(10) Uani 1 1 d . . .
H7 H -0.1169 0.4492 0.6678 0.022 Uiso 1 1 calc R . .
C8 C -0.1612(5) 0.3739(3) 0.5318(4) 0.0203(10) Uani 1 1 d . . .
H8 H -0.2349 0.3574 0.5668 0.024 Uiso 1 1 calc R . .
C9 C -0.1286(6) 0.3437(3) 0.4213(4) 0.0204(12) Uani 1 1 d . . .
C10 C -0.2080(6) 0.2866(3) 0.3554(5) 0.0269(12) Uani 1 1 d . . .
H10A H -0.1840 0.2327 0.3754 0.040 Uiso 1 1 calc R . .
H10B H -0.2000 0.2949 0.2685 0.040 Uiso 1 1 calc R . .
H10C H -0.2919 0.2949 0.3791 0.040 Uiso 1 1 calc R . .
C11 C 0.0999(6) 0.4991(3) 0.9869(5) 0.0217(12) Uani 1 1 d . . .
C12 C 0.1653(5) 0.4414(3) 0.9253(4) 0.0189(10) Uani 1 1 d . . .
C13 C 0.1627(5) 0.4427(3) 0.7968(4) 0.0149(10) Uani 1 1 d . . .
C14 C 0.0978(5) 0.5015(2) 0.7360(5) 0.0155(11) Uani 1 1 d . . .
C15 C 0.0588(5) 0.4167(3) 0.4359(4) 0.0186(10) Uani 1 1 d . . .
H15 H 0.1353 0.4291 0.4029 0.022 Uiso 1 1 calc R . .
C16 C -0.0193(5) 0.3651(2) 0.3745(4) 0.0203(11) Uani 1 1 d . . .
H16 H 0.0045 0.3445 0.2988 0.024 Uiso 1 1 calc R . .
C17 C 0.3624(5) 0.6247(3) 0.5377(4) 0.0174(10) Uani 1 1 d . . .
H17 H 0.4376 0.6380 0.5731 0.021 Uiso 1 1 calc R . .
C18 C 0.2856(5) 0.5741(3) 0.5977(4) 0.0211(11) Uani 1 1 d . . .
H18 H 0.3090 0.5520 0.6726 0.025 Uiso 1 1 calc R . .
C19 C 0.0331(5) 0.5593(3) 0.8003(4) 0.0178(10) Uani 1 1 d . . .
C20 C 0.0336(5) 0.5578(3) 0.9295(4) 0.0196(11) Uani 1 1 d . . .
C21 C -0.0376(5) 0.6161(3) 0.9913(5) 0.0275(13) Uani 1 1 d . . .
H21 H -0.0403 0.6161 1.0767 0.033 Uiso 1 1 calc R . .
C22 C -0.1003(6) 0.6707(3) 0.9293(6) 0.0330(15) Uani 1 1 d . . .
H22 H -0.1447 0.7093 0.9721 0.040 Uiso 1 1 calc R . .
C23 C -0.1017(6) 0.6720(3) 0.8013(5) 0.0320(14) Uani 1 1 d . . .
H23 H -0.1484 0.7100 0.7595 0.038 Uiso 1 1 calc R . .
C24 C -0.0347(5) 0.6179(3) 0.7390(5) 0.0231(11) Uani 1 1 d . . .
H24 H -0.0336 0.6196 0.6536 0.028 Uiso 1 1 calc R . .
C25 C 0.2266(5) 0.3836(3) 0.7330(4) 0.0225(11) Uani 1 1 d . . .
H25 H 0.2240 0.3833 0.6476 0.027 Uiso 1 1 calc R . .
C26 C 0.2911(6) 0.3279(3) 0.7911(5) 0.0310(13) Uani 1 1 d . . .
H26 H 0.3344 0.2898 0.7462 0.037 Uiso 1 1 calc R . .
C27 C 0.2947(6) 0.3260(3) 0.9182(6) 0.0324(14) Uani 1 1 d . . .
H27 H 0.3389 0.2859 0.9580 0.039 Uiso 1 1 calc R . .
C28 C 0.2352(6) 0.3812(3) 0.9837(5) 0.0295(13) Uani 1 1 d . . .
H28 H 0.2398 0.3800 1.0690 0.035 Uiso 1 1 calc R . .
C29 C 0.5965(5) 0.7878(3) 0.0333(5) 0.0256(12) Uani 1 1 d . . .
H29A H 0.5902 0.7355 0.0699 0.038 Uiso 1 1 calc R . .
H29B H 0.6408 0.7840 -0.0426 0.038 Uiso 1 1 calc R . .
H29C H 0.5157 0.8085 0.0178 0.038 Uiso 1 1 calc R . .
C30 C 0.6614(5) 0.8414(3) 0.1165(5) 0.0167(11) Uani 1 1 d . . .
C31 C 0.6190(5) 0.8581(3) 0.2316(5) 0.0207(11) Uani 1 1 d . . .
H31 H 0.5463 0.8341 0.2573 0.025 Uiso 1 1 calc R . .
C32 C 0.6780(5) 0.9080(3) 0.3099(4) 0.0185(10) Uani 1 1 d . . .
H32 H 0.6466 0.9167 0.3881 0.022 Uiso 1 1 calc R . .
C33 C 0.7838(4) 0.9457(3) 0.2746(4) 0.0170(10) Uani 1 1 d . . .
C34 C 0.7828(5) 1.0504(3) 0.4288(4) 0.0154(10) Uani 1 1 d . . .
C35 C 0.6726(5) 1.0812(3) 0.3953(4) 0.0183(10) Uani 1 1 d . . .
H35 H 0.6394 1.0681 0.3191 0.022 Uiso 1 1 calc R . .
C36 C 0.6089(5) 1.1320(3) 0.4730(5) 0.0221(12) Uani 1 1 d . . .
H36 H 0.5322 1.1516 0.4499 0.027 Uiso 1 1 calc R . .
C37 C 0.6577(5) 1.1534(3) 0.5827(5) 0.0217(12) Uani 1 1 d . . .
C38 C 0.5877(5) 1.2072(3) 0.6667(5) 0.0261(12) Uani 1 1 d . . .
H38A H 0.5913 1.2614 0.6366 0.039 Uiso 1 1 calc R . .
H38B H 0.6231 1.2050 0.7474 0.039 Uiso 1 1 calc R . .
H38C H 0.5037 1.1900 0.6702 0.039 Uiso 1 1 calc R . .
C39 C 1.2235(5) 0.9970(3) 0.3532(5) 0.0216(12) Uani 1 1 d . . .
C40 C 1.1650(5) 1.0553(3) 0.2873(4) 0.0196(11) Uani 1 1 d . . .
C41 C 1.2256(6) 1.1154(3) 0.2160(5) 0.0299(13) Uani 1 1 d . . .
H41 H 1.3110 1.1166 0.2122 0.036 Uiso 1 1 calc R . .
C42 C 1.1616(6) 1.1682(4) 0.1569(6) 0.0358(15) Uani 1 1 d . . .
H42 H 1.2031 1.2069 0.1113 0.043 Uiso 1 1 calc R . .
C43 C 1.0326(6) 1.1700(3) 0.1579(5) 0.0316(14) Uani 1 1 d . . .
H43 H 0.9902 1.2091 0.1139 0.038 Uiso 1 1 calc R . .
C44 C 0.9711(6) 1.1146(3) 0.2234(5) 0.0252(12) Uani 1 1 d . . .
H44 H 0.8856 1.1151 0.2249 0.030 Uiso 1 1 calc R . .
C45 C 1.0360(5) 1.0562(3) 0.2892(4) 0.0166(10) Uani 1 1 d . . .
C46 C 0.9723(5) 0.9972(2) 0.3549(5) 0.0155(10) Uani 1 1 d . . .
C47 C 0.8331(5) 1.0734(3) 0.5378(4) 0.0189(10) Uani 1 1 d . . .
H47 H 0.9103 1.0547 0.5610 0.023 Uiso 1 1 calc R . .
C48 C 0.7697(5) 1.1238(3) 0.6125(4) 0.0220(11) Uani 1 1 d . . .
H48 H 0.8047 1.1386 0.6871 0.026 Uiso 1 1 calc R . .
C49 C 0.7696(5) 0.8765(3) 0.0855(4) 0.0202(11) Uani 1 1 d . . .
H49 H 0.8035 0.8647 0.0093 0.024 Uiso 1 1 calc R . .
C50 C 0.8311(4) 0.9283(3) 0.1608(4) 0.0161(10) Uani 1 1 d . . .
H50 H 0.9044 0.9516 0.1353 0.019 Uiso 1 1 calc R . .
C51 C 1.0341(5) 0.9391(3) 0.4188(4) 0.0178(10) Uani 1 1 d . . .
C52 C 0.9734(5) 0.8810(3) 0.4865(4) 0.0226(11) Uani 1 1 d . . .
H52 H 0.8879 0.8806 0.4866 0.027 Uiso 1 1 calc R . .
C53 C 1.0332(6) 0.8261(3) 0.5510(5) 0.0323(14) Uani 1 1 d . . .
H53 H 0.9897 0.7880 0.5960 0.039 Uiso 1 1 calc R . .
C54 C 1.1599(6) 0.8251(3) 0.5517(5) 0.0338(15) Uani 1 1 d . . .
H54 H 1.2014 0.7860 0.5966 0.041 Uiso 1 1 calc R . .
C55 C 1.2236(6) 0.8798(3) 0.4884(5) 0.0294(13) Uani 1 1 d . . .
H55 H 1.3090 0.8786 0.4903 0.035 Uiso 1 1 calc R . .
C56 C 1.1628(5) 0.9394(3) 0.4186(4) 0.0208(11) 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 C11 1.901(5) . ?
Br2 C39 1.901(6) . ?
N1 C6 1.403(7) . ?
N1 C14 1.415(7) . ?
N1 C5 1.424(6) . ?
N2 C33 1.399(7) . ?
N2 C46 1.416(8) . ?
N2 C34 1.427(6) . ?
C1 C2 1.536(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.372(8) . ?
C2 C17 1.383(7) . ?
C3 C4 1.404(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(7) . ?
C4 H4 0.9500 . ?
C5 C18 1.370(8) . ?
C6 C15 1.411(6) . ?
C6 C7 1.415(7) . ?
C7 C8 1.392(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C16 1.371(8) . ?
C9 C10 1.503(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C20 1.394(8) . ?
C11 C12 1.401(7) . ?
C12 C13 1.430(6) . ?
C12 C28 1.439(7) . ?
C13 C14 1.405(7) . ?
C13 C25 1.420(6) . ?
C14 C19 1.412(7) . ?
C15 C16 1.410(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.384(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.423(7) . ?
C19 C20 1.438(7) . ?
C20 C21 1.443(7) . ?
C21 C22 1.350(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.423(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.351(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.414(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.484(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C49 1.387(7) . ?
C30 C31 1.394(7) . ?
C31 C32 1.381(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(7) . ?
C32 H32 0.9500 . ?
C33 C50 1.403(6) . ?
C34 C35 1.383(7) . ?
C34 C47 1.391(7) . ?
C35 C36 1.414(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(8) . ?
C36 H36 0.9500 . ?
C37 C48 1.382(8) . ?
C37 C38 1.523(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C56 1.393(7) . ?
C39 C40 1.393(8) . ?
C40 C45 1.434(8) . ?
C40 C41 1.459(7) . ?
C41 C42 1.320(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.435(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.429(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.430(6) . ?
C46 C51 1.396(7) . ?
C47 C48 1.386(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.392(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.414(7) . ?
C51 C56 1.431(7) . ?
C52 C53 1.352(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.408(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.365(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.444(7) . ?
C55 H55 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
C6 N1 C14 119.0(4) . . ?
C6 N1 C5 122.3(4) . . ?
C14 N1 C5 118.6(4) . . ?
C33 N2 C46 120.0(4) . . ?
C33 N2 C34 122.0(5) . . ?
C46 N2 C34 118.0(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C17 118.8(4) . . ?
C3 C2 C1 120.4(5) . . ?
C17 C2 C1 120.8(5) . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C18 C5 C4 120.1(4) . . ?
C18 C5 N1 120.5(4) . . ?
C4 C5 N1 119.4(5) . . ?
N1 C6 C15 121.8(4) . . ?
N1 C6 C7 120.3(4) . . ?
C15 C6 C7 117.9(4) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 122.3(5) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C16 C9 C8 118.3(5) . . ?
C16 C9 C10 120.4(5) . . ?
C8 C9 C10 121.3(5) . . ?
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 . . ?
C20 C11 C12 123.5(5) . . ?
C20 C11 Br1 118.1(4) . . ?
C12 C11 Br1 118.4(4) . . ?
C11 C12 C13 118.0(5) . . ?
C11 C12 C28 123.9(5) . . ?
C13 C12 C28 118.1(4) . . ?
C14 C13 C25 121.3(4) . . ?
C14 C13 C12 120.0(4) . . ?
C25 C13 C12 118.7(4) . . ?
C13 C14 C19 120.9(5) . . ?
C13 C14 N1 120.2(4) . . ?
C19 C14 N1 119.0(4) . . ?
C16 C15 C6 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C6 C15 H15 120.1 . . ?
C9 C16 C15 121.8(4) . . ?
C9 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C2 C17 C18 121.3(5) . . ?
C2 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C5 C18 C17 119.8(5) . . ?
C5 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C14 C19 C24 121.0(4) . . ?
C14 C19 C20 119.6(4) . . ?
C24 C19 C20 119.5(4) . . ?
C11 C20 C19 118.1(4) . . ?
C11 C20 C21 124.3(5) . . ?
C19 C20 C21 117.6(5) . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C19 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C26 C25 C13 121.5(5) . . ?
C26 C25 H25 119.3 . . ?
C13 C25 H25 119.3 . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C12 120.8(5) . . ?
C27 C28 H28 119.6 . . ?
C12 C28 H28 119.6 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C49 C30 C31 115.8(4) . . ?
C49 C30 C29 122.0(5) . . ?
C31 C30 C29 122.1(5) . . ?
C32 C31 C30 122.8(4) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 N2 121.5(4) . . ?
C32 C33 C50 118.3(4) . . ?
N2 C33 C50 120.2(4) . . ?
C35 C34 C47 118.9(4) . . ?
C35 C34 N2 120.6(5) . . ?
C47 C34 N2 120.5(5) . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C48 117.9(4) . . ?
C36 C37 C38 119.9(5) . . ?
C48 C37 C38 122.2(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C56 C39 C40 123.2(5) . . ?
C56 C39 Br2 118.9(4) . . ?
C40 C39 Br2 117.8(4) . . ?
C39 C40 C45 117.7(4) . . ?
C39 C40 C41 124.7(5) . . ?
C45 C40 C41 117.6(5) . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 123.2(5) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C44 C43 C42 119.2(6) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 119.8(6) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.0(5) . . ?
C44 C45 C40 120.3(4) . . ?
C46 C45 C40 119.7(5) . . ?
C51 C46 N2 120.1(4) . . ?
C51 C46 C45 120.9(5) . . ?
N2 C46 C45 119.0(5) . . ?
C48 C47 C34 119.5(5) . . ?
C48 C47 H47 120.3 . . ?
C34 C47 H47 120.3 . . ?
C37 C48 C47 122.7(5) . . ?
C37 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C30 C49 C50 123.2(4) . . ?
C30 C49 H49 118.4 . . ?
C50 C49 H49 118.4 . . ?
C49 C50 C33 119.4(4) . . ?
C49 C50 H50 120.3 . . ?
C33 C50 H50 120.3 . . ?
C46 C51 C52 122.0(5) . . ?
C46 C51 C56 119.2(4) . . ?
C52 C51 C56 118.8(5) . . ?
C53 C52 C51 122.1(5) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C54 120.1(5) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.6(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.9(6) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C39 C56 C51 119.2(5) . . ?
C39 C56 C55 123.2(5) . . ?
C51 C56 C55 117.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.341
