# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_audit_creation_method           'APEX2 v2013.2-0'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '(C39 H35 Br2 N3 O4) 2 (C2 H6O)'

_chemical_formula_sum            'C39 H35 Br2 N3 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         769.52
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_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                   13.458(3)
_cell_length_b                   15.458(3)
_cell_length_c                   18.938(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.181(3)
_cell_angle_gamma                90
_cell_volume                     3697.9(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3841
_cell_measurement_theta_min      2.2775
_cell_measurement_theta_max      22.5148
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568

_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in \w with an
exposure time 10 sec per frame till resolution of 0.69 \%A. 
Data were truncated to the resolution with  statistically 
reasonable R~\s~.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       '\w scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            28783
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_full        24.83
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients. 

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             6364
_reflns_number_gt                4020
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2335
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_number_reflns         6364
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1437P)^2^+1.0852P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.19972(6) 0.84460(5) 0.03045(3) 0.0592(3) Uani d . 1 . .
Br Br2 0.06585(8) 0.77472(7) 0.66330(5) 0.0831(4) Uani d . 1 . .
C C1 0.4159(4) 0.8398(3) 0.4983(3) 0.0239(12) Uani d . 1 . .
C C2 0.3401(4) 0.8204(3) 0.4172(3) 0.0221(11) Uani d . 1 . .
C C3 0.2870(4) 0.9048(3) 0.3919(3) 0.0250(12) Uani d . 1 . .
C C4 0.2071(4) 0.9279(4) 0.3251(3) 0.0322(13) Uani d . 1 . .
H H4 0.1805 0.8875 0.2852 0.039 Uiso calc R 1 . .
C C5 0.1674(5) 1.0121(4) 0.3187(3) 0.0352(14) Uani d . 1 . .
H H5 0.1134 1.0295 0.2735 0.042 Uiso calc R 1 . .
C C6 0.2049(5) 1.0699(4) 0.3764(3) 0.0402(15) Uani d . 1 . .
H H6 0.1764 1.1268 0.37 0.048 Uiso calc R 1 . .
C C7 0.2837(5) 1.0486(4) 0.4445(3) 0.0364(14) Uani d . 1 . .
H H7 0.309 1.0891 0.4845 0.044 Uiso calc R 1 . .
C C8 0.3226(4) 0.9651(3) 0.4504(3) 0.0265(12) Uani d . 1 . .
C C9 0.4497(4) 0.9678(4) 0.5835(3) 0.0268(12) Uani d . 1 . .
C C10 0.4769(4) 0.9163(4) 0.6528(3) 0.0301(13) Uani d . 1 . .
C C11 0.5664(4) 0.9378(4) 0.7135(3) 0.0356(14) Uani d . 1 . .
H H11 0.614 0.9803 0.7078 0.043 Uiso calc R 1 . .
C C12 0.5865(6) 0.8969(5) 0.7828(4) 0.054(2) Uani d . 1 . .
H H12 0.6467 0.9129 0.8246 0.065 Uiso calc R 1 . .
C C13 0.5185(6) 0.8328(5) 0.7908(4) 0.058(2) Uani d . 1 . .
H H13 0.5338 0.8041 0.8377 0.069 Uiso calc R 1 . .
C C14 0.4301(6) 0.8109(5) 0.7318(4) 0.0557(19) Uani d . 1 . .
H H14 0.3834 0.7676 0.7377 0.067 Uiso calc R 1 . .
C C15 0.4088(5) 0.8526(4) 0.6625(3) 0.0414(15) Uani d . 1 . .
H H15 0.3472 0.8374 0.6215 0.05 Uiso calc R 1 . .
C C16 0.2205(4) 0.7524(4) 0.4782(3) 0.0287(13) Uani d . 1 . .
C C17 0.1499(5) 0.8195(4) 0.4765(3) 0.0339(14) Uani d . 1 . .
H H17 0.1328 0.8613 0.4374 0.041 Uiso calc R 1 . .
C C18 0.1058(5) 0.8247(4) 0.5315(4) 0.0446(16) Uani d . 1 . .
H H18 0.059 0.8711 0.5306 0.054 Uiso calc R 1 . .
C C19 0.1274(5) 0.7647(4) 0.5875(4) 0.0431(16) Uani d . 1 . .
C C20 0.1931(5) 0.6966(5) 0.5893(4) 0.0521(18) Uani d . 1 . .
H H20 0.2062 0.6538 0.6275 0.063 Uiso calc R 1 . .
C C21 0.2405(5) 0.6903(4) 0.5350(3) 0.0408(15) Uani d . 1 . .
H H21 0.2868 0.6434 0.5364 0.049 Uiso calc R 1 . .
C C22 0.4382(5) 0.5263(4) 0.3974(3) 0.0395(15) Uani d . 1 . .
H H22 0.3856 0.5149 0.4192 0.047 Uiso calc R 1 . .
C C23 0.4983(6) 0.4588(4) 0.3857(4) 0.0488(18) Uani d . 1 . .
H H23 0.488 0.4015 0.4 0.059 Uiso calc R 1 . .
C C24 0.5727(6) 0.4754(5) 0.3532(4) 0.055(2) Uani d . 1 . .
H H24 0.6123 0.4289 0.3435 0.067 Uiso calc R 1 . .
C C25 0.5913(5) 0.5596(4) 0.3339(3) 0.0428(16) Uani d . 1 . .
H H25 0.6441 0.5707 0.3123 0.051 Uiso calc R 1 . .
C C26 0.5313(5) 0.6265(4) 0.3470(3) 0.0354(14) Uani d . 1 . .
H H26 0.5435 0.6841 0.3345 0.042 Uiso calc R 1 . .
C C27 0.4539(4) 0.6105(4) 0.3779(3) 0.0306(13) Uani d . 1 . .
C C28 0.3912(4) 0.6818(3) 0.3919(3) 0.0269(12) Uani d . 1 . .
C C29 0.4018(4) 0.7757(3) 0.3712(3) 0.0251(12) Uani d . 1 . .
H H29 0.4778 0.7938 0.3904 0.03 Uiso calc R 1 . .
C C30 0.3546(4) 0.7899(3) 0.2879(3) 0.0262(12) Uani d . 1 . .
C C31 0.2611(5) 0.7494(4) 0.2449(3) 0.0329(14) Uani d . 1 . .
H H31 0.2281 0.7098 0.2682 0.039 Uiso calc R 1 . .
C C32 0.2151(5) 0.7658(4) 0.1688(3) 0.0348(14) Uani d . 1 . .
H H32 0.1509 0.7381 0.1401 0.042 Uiso calc R 1 . .
C C33 0.2629(5) 0.8220(4) 0.1354(3) 0.0345(14) Uani d . 1 . .
C C34 0.3570(5) 0.8622(4) 0.1755(3) 0.0373(15) Uani d . 1 . .
H H34 0.3898 0.901 0.1514 0.045 Uiso calc R 1 . .
C C35 0.4030(4) 0.8449(4) 0.2520(3) 0.0299(13) Uani d . 1 . .
H H35 0.4686 0.8712 0.28 0.036 Uiso calc R 1 . .
N N1 0.3961(3) 0.9250(3) 0.5155(2) 0.0250(10) Uani d . 1 . .
N N2 0.2679(4) 0.7482(3) 0.4217(2) 0.0270(10) Uani d . 1 . .
N N3 0.3171(4) 0.6687(3) 0.4190(2) 0.0287(11) Uani d . 1 . .
O O1 0.4803(3) 0.7920(2) 0.5378(2) 0.0346(10) Uani d . 1 . .
O O2 0.4649(3) 1.0442(3) 0.5836(2) 0.0373(10) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 0.0712(6) 0.0764(6) 0.0206(4) 0.0024(4) 0.0039(3) 0.0056(3)
Br2 0.0894(7) 0.1056(8) 0.0829(7) 0.0167(6) 0.0664(6) 0.0235(5)
C1 0.025(3) 0.027(3) 0.015(3) -0.001(2) 0.001(2) 0.000(2)
C2 0.023(3) 0.021(3) 0.016(3) -0.004(2) 0.000(2) -0.001(2)
C3 0.023(3) 0.027(3) 0.021(3) -0.003(2) 0.002(2) 0.002(2)
C4 0.033(3) 0.036(3) 0.021(3) -0.002(3) 0.000(2) 0.004(2)
C5 0.036(3) 0.032(3) 0.031(3) 0.010(3) 0.002(3) 0.012(3)
C6 0.044(4) 0.024(3) 0.047(4) 0.006(3) 0.009(3) 0.006(3)
C7 0.041(3) 0.028(3) 0.034(3) 0.001(3) 0.004(3) -0.004(3)
C8 0.025(3) 0.029(3) 0.020(3) 0.000(2) 0.001(2) 0.006(2)
C9 0.021(3) 0.037(4) 0.021(3) -0.005(2) 0.006(2) -0.009(2)
C10 0.029(3) 0.038(3) 0.021(3) 0.004(3) 0.005(2) -0.007(2)
C11 0.028(3) 0.039(3) 0.033(3) 0.009(3) 0.002(3) -0.006(3)
C12 0.047(4) 0.069(5) 0.027(3) 0.026(4) -0.011(3) -0.009(3)
C13 0.070(5) 0.072(5) 0.025(3) 0.018(4) 0.010(3) 0.017(3)
C14 0.064(5) 0.066(5) 0.034(4) 0.001(4) 0.012(3) 0.016(3)
C15 0.043(4) 0.049(4) 0.027(3) -0.003(3) 0.005(3) 0.003(3)
C16 0.030(3) 0.033(3) 0.019(3) -0.008(3) 0.003(2) 0.001(2)
C17 0.033(3) 0.030(3) 0.036(3) 0.006(3) 0.008(3) 0.004(3)
C18 0.040(4) 0.046(4) 0.052(4) 0.008(3) 0.020(3) 0.002(3)
C19 0.036(4) 0.056(4) 0.044(4) -0.005(3) 0.023(3) 0.003(3)
C20 0.051(4) 0.060(5) 0.049(4) -0.005(4) 0.022(4) 0.020(4)
C21 0.039(4) 0.038(3) 0.045(4) 0.002(3) 0.013(3) 0.012(3)
C22 0.049(4) 0.035(3) 0.029(3) 0.005(3) 0.007(3) 0.003(3)
C23 0.064(5) 0.031(4) 0.045(4) 0.017(3) 0.010(4) 0.006(3)
C24 0.065(5) 0.052(5) 0.037(4) 0.034(4) 0.002(3) -0.003(3)
C25 0.038(4) 0.054(4) 0.031(3) 0.019(3) 0.004(3) 0.002(3)
C26 0.042(4) 0.033(3) 0.022(3) 0.003(3) -0.001(3) 0.002(2)
C27 0.034(3) 0.032(3) 0.017(3) 0.007(3) -0.002(2) -0.004(2)
C28 0.034(3) 0.025(3) 0.014(3) -0.001(2) -0.001(2) -0.003(2)
C29 0.028(3) 0.026(3) 0.014(2) -0.005(2) -0.002(2) -0.004(2)
C30 0.030(3) 0.025(3) 0.019(3) 0.000(2) 0.004(2) -0.007(2)
C31 0.037(3) 0.034(3) 0.023(3) -0.007(3) 0.004(2) 0.001(2)
C32 0.040(3) 0.030(3) 0.025(3) -0.003(3) 0.000(3) -0.003(2)
C33 0.049(4) 0.037(3) 0.016(3) 0.006(3) 0.008(3) 0.000(2)
C34 0.046(4) 0.040(4) 0.027(3) -0.004(3) 0.012(3) 0.003(3)
C35 0.026(3) 0.037(3) 0.025(3) -0.003(3) 0.007(2) -0.005(2)
N1 0.028(2) 0.024(2) 0.018(2) -0.0011(19) 0.0008(18) -0.0001(18)
N2 0.030(3) 0.023(2) 0.023(2) -0.001(2) 0.003(2) -0.0013(18)
N3 0.035(3) 0.023(3) 0.019(2) 0.001(2) -0.002(2) -0.0012(19)
O1 0.038(2) 0.036(2) 0.0185(19) 0.0109(19) -0.0042(17) -0.0025(17)
O2 0.045(3) 0.028(2) 0.031(2) -0.0093(19) 0.0032(18) -0.0060(17)

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C33 . 1.905(5) ?
Br2 C19 . 1.895(6) ?
C1 O1 . 1.188(6) ?
C1 N1 . 1.403(7) ?
C1 C2 . 1.552(6) ?
C2 C3 . 1.485(7) ?
C2 N2 . 1.501(7) ?
C2 C29 . 1.557(7) ?
C3 C4 . 1.394(7) ?
C3 C8 . 1.400(7) ?
C4 C5 . 1.397(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.367(8) ?
C5 H5 . 0.95 ?
C6 C7 . 1.398(8) ?
C6 H6 . 0.95 ?
C7 C8 . 1.383(8) ?
C7 H7 . 0.95 ?
C8 N1 . 1.428(6) ?
C9 O2 . 1.199(6) ?
C9 N1 . 1.406(6) ?
C9 C10 . 1.469(8) ?
C10 C11 . 1.388(7) ?
C10 C15 . 1.399(8) ?
C11 C12 . 1.396(9) ?
C11 H11 . 0.95 ?
C12 C13 . 1.391(11) ?
C12 H12 . 0.95 ?
C13 C14 . 1.364(10) ?
C13 H13 . 0.95 ?
C14 C15 . 1.400(9) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C21 . 1.398(8) ?
C16 C17 . 1.400(8) ?
C16 N2 . 1.424(7) ?
C17 C18 . 1.367(9) ?
C17 H17 . 0.95 ?
C18 C19 . 1.363(9) ?
C18 H18 . 0.95 ?
C19 C20 . 1.368(10) ?
C20 C21 . 1.388(9) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C23 . 1.385(9) ?
C22 C27 . 1.388(8) ?
C22 H22 . 0.95 ?
C23 C24 . 1.367(10) ?
C23 H23 . 0.95 ?
C24 C25 . 1.397(10) ?
C24 H24 . 0.95 ?
C25 C26 . 1.387(8) ?
C25 H25 . 0.95 ?
C26 C27 . 1.381(8) ?
C26 H26 . 0.95 ?
C27 C28 . 1.467(8) ?
C28 N3 . 1.286(7) ?
C28 C29 . 1.522(7) ?
C29 C30 . 1.500(7) ?
C29 H29 . 1.0 ?
C30 C35 . 1.384(8) ?
C30 C31 . 1.389(7) ?
C31 C32 . 1.381(8) ?
C31 H31 . 0.95 ?
C32 C33 . 1.360(8) ?
C32 H32 . 0.95 ?
C33 C34 . 1.380(9) ?
C34 C35 . 1.390(8) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
N2 N3 . 1.405(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 N1 . . 126.4(5) ?
O1 C1 C2 . . 126.2(5) ?
N1 C1 C2 . . 107.3(4) ?
C3 C2 N2 . . 115.1(4) ?
C3 C2 C1 . . 103.2(4) ?
N2 C2 C1 . . 107.7(4) ?
C3 C2 C29 . . 120.0(4) ?
N2 C2 C29 . . 100.4(4) ?
C1 C2 C29 . . 110.1(4) ?
C4 C3 C8 . . 119.7(5) ?
C4 C3 C2 . . 130.6(5) ?
C8 C3 C2 . . 109.5(4) ?
C3 C4 C5 . . 118.0(5) ?
C3 C4 H4 . . 121.0 ?
C5 C4 H4 . . 121.0 ?
C6 C5 C4 . . 121.0(5) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C7 . . 122.5(5) ?
C5 C6 H6 . . 118.8 ?
C7 C6 H6 . . 118.8 ?
C8 C7 C6 . . 116.2(5) ?
C8 C7 H7 . . 121.9 ?
C6 C7 H7 . . 121.9 ?
C7 C8 C3 . . 122.7(5) ?
C7 C8 N1 . . 127.3(5) ?
C3 C8 N1 . . 109.9(4) ?
O2 C9 N1 . . 119.9(5) ?
O2 C9 C10 . . 122.9(5) ?
N1 C9 C10 . . 117.0(5) ?
C11 C10 C15 . . 118.7(5) ?
C11 C10 C9 . . 119.2(5) ?
C15 C10 C9 . . 121.7(5) ?
C10 C11 C12 . . 120.1(6) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C13 C12 C11 . . 120.2(6) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C14 C13 C12 . . 120.6(6) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C13 C14 C15 . . 119.4(7) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C10 C15 C14 . . 121.1(6) ?
C10 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C21 C16 C17 . . 118.4(5) ?
C21 C16 N2 . . 122.0(5) ?
C17 C16 N2 . . 119.6(5) ?
C18 C17 C16 . . 119.7(6) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C19 C18 C17 . . 121.4(6) ?
C19 C18 H18 . . 119.3 ?
C17 C18 H18 . . 119.3 ?
C18 C19 C20 . . 120.4(6) ?
C18 C19 Br2 . . 120.1(5) ?
C20 C19 Br2 . . 119.5(5) ?
C19 C20 C21 . . 119.6(6) ?
C19 C20 H20 . . 120.2 ?
C21 C20 H20 . . 120.2 ?
C20 C21 C16 . . 120.4(6) ?
C20 C21 H21 . . 119.8 ?
C16 C21 H21 . . 119.8 ?
C23 C22 C27 . . 120.8(6) ?
C23 C22 H22 . . 119.6 ?
C27 C22 H22 . . 119.6 ?
C24 C23 C22 . . 119.3(6) ?
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
C23 C24 C25 . . 121.1(6) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C26 C25 C24 . . 118.7(6) ?
C26 C25 H25 . . 120.6 ?
C24 C25 H25 . . 120.6 ?
C27 C26 C25 . . 120.8(6) ?
C27 C26 H26 . . 119.6 ?
C25 C26 H26 . . 119.6 ?
C26 C27 C22 . . 119.2(5) ?
C26 C27 C28 . . 120.4(5) ?
C22 C27 C28 . . 120.4(6) ?
N3 C28 C27 . . 121.8(5) ?
N3 C28 C29 . . 114.0(5) ?
C27 C28 C29 . . 124.0(5) ?
C30 C29 C28 . . 111.5(4) ?
C30 C29 C2 . . 114.1(4) ?
C28 C29 C2 . . 99.5(4) ?
C30 C29 H29 . . 110.4 ?
C28 C29 H29 . . 110.4 ?
C2 C29 H29 . . 110.4 ?
C35 C30 C31 . . 118.2(5) ?
C35 C30 C29 . . 120.4(5) ?
C31 C30 C29 . . 121.4(5) ?
C32 C31 C30 . . 121.2(5) ?
C32 C31 H31 . . 119.4 ?
C30 C31 H31 . . 119.4 ?
C33 C32 C31 . . 119.3(5) ?
C33 C32 H32 . . 120.4 ?
C31 C32 H32 . . 120.4 ?
C32 C33 C34 . . 121.5(5) ?
C32 C33 Br1 . . 119.3(4) ?
C34 C33 Br1 . . 119.1(4) ?
C33 C34 C35 . . 118.8(5) ?
C33 C34 H34 . . 120.6 ?
C35 C34 H34 . . 120.6 ?
C30 C35 C34 . . 120.9(5) ?
C30 C35 H35 . . 119.5 ?
C34 C35 H35 . . 119.5 ?
C1 N1 C9 . . 125.2(4) ?
C1 N1 C8 . . 109.7(4) ?
C9 N1 C8 . . 124.7(4) ?
N3 N2 C16 . . 113.9(4) ?
N3 N2 C2 . . 109.1(4) ?
C16 N2 C2 . . 118.4(4) ?
C28 N3 N2 . . 108.5(4) ?
_platon_squeeze_details          
;
SQUEEZE indicates 206 unaccounted electrons in a vois per
cell which is in a good accordance with 2 EtOH solvent 
molecules per titles molecule. This solvent molecules
were included to final content of the cell to obtain
actual metric information
;

_database_code_depnum_ccdc_archive 'CCDC 958182'