# Electronic Supplementary Material (ESI) for ChemComm.
# 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_u140404mas1
_database_code_depnum_ccdc_archive 'CCDC 1045865'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            DiBr_C3A
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 Br6 N3 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1083.22

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.3269(6)
_cell_length_b                   16.0953(3)
_cell_length_c                   17.3532(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.9592(6)
_cell_angle_gamma                90
_cell_volume                     8620.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    173

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4272

_exptl_absorpt_coefficient_mu    7.031
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           'SADABS (Sheldrick 1996)'

_diffrn_ambient_temperature      173

_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII Ultra CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            30833
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         68.344
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             7887
_reflns_number_gt                7379
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0724
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.086
_refine_ls_number_reflns         7887
_refine_ls_number_parameters     492
_refine_ls_number_restraints     71
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+12.0616P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.450
_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 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C26A 0.4093(4) 0.4452(9) 0.5499(8) 0.137(3) Uani d U P . 0.545(6) A 1
H H26A 0.415 0.4363 0.4993 0.165 Uiso calc U P R 0.545(6) A 1
H H26B 0.3831 0.4803 0.5309 0.165 Uiso calc U P R 0.545(6) A 1
C C27A 0.4430(5) 0.4903(11) 0.6075(11) 0.198(6) Uani d U P . 0.545(6) A 1
H H27A 0.4456 0.5424 0.5808 0.297 Uiso calc U P R 0.545(6) A 1
H H27B 0.4699 0.4584 0.6256 0.297 Uiso calc U P R 0.545(6) A 1
H H27C 0.4378 0.5027 0.6575 0.297 Uiso calc U P R 0.545(6) A 1
C C26B 0.4461(4) 0.3483(10) 0.6318(9) 0.128(3) Uani d U P . 0.455(6) A -2
H H26C 0.4482 0.2875 0.6412 0.154 Uiso calc U P R 0.455(6) A -2
H H26D 0.4624 0.3612 0.5985 0.154 Uiso calc U P R 0.455(6) A -2
C C27B 0.4690(5) 0.3846(12) 0.7122(11) 0.164(5) Uani d U P . 0.455(6) A -2
H H27D 0.4987 0.3634 0.7383 0.246 Uiso calc U P R 0.455(6) A -2
H H27E 0.4549 0.3709 0.749 0.246 Uiso calc U P R 0.455(6) A -2
H H27F 0.4694 0.4451 0.7059 0.246 Uiso calc U P R 0.455(6) A -2
C C33A -0.0194(5) 0.0792(10) -0.0884(11) 0.180(5) Uani d U P . 0.557(9) B 3
H H33A 0.0012 0.0508 -0.1046 0.27 Uiso calc U P R 0.557(9) B 3
H H33B -0.0451 0.0443 -0.1036 0.27 Uiso calc U P R 0.557(9) B 3
H H33C -0.0057 0.0893 -0.0264 0.27 Uiso calc U P R 0.557(9) B 3
C C33B -0.0307(4) 0.1534(9) -0.2290(10) 0.138(5) Uani d U P . 0.443(9) B 4
H H33D -0.0501 0.1934 -0.2707 0.208 Uiso calc U P R 0.443(9) B 4
H H33E -0.0395 0.0968 -0.2503 0.208 Uiso calc U P R 0.443(9) B 4
H H33F -0.0009 0.163 -0.2207 0.208 Uiso calc U P R 0.443(9) B 4
Br Br1 0.20640(2) 0.35348(2) 0.17864(2) 0.03224(7) Uani d . . . 1.0 . .
Br Br2 0.06905(2) 0.39538(3) 0.34320(2) 0.05809(10) Uani d . . . 1.0 . .
Br Br3 0.09582(2) 0.57995(2) 0.06783(2) 0.04420(8) Uani d . . . 1.0 . .
Br Br4 0.11598(2) 0.69043(2) 0.44589(2) 0.05089(9) Uani d . . . 1.0 . .
Br Br5 0.24413(2) 0.65013(2) 0.24653(2) 0.03220(7) Uani d . . . 1.0 . .
Br Br6 0.22623(2) 0.44828(2) 0.55636(2) 0.04105(8) Uani d . . . 1.0 . .
C C1 0.22563(7) 0.31956(13) 0.37262(14) 0.0288(4) Uani d . . . 1.0 . .
C C2 0.18095(7) 0.35154(12) 0.31517(14) 0.0285(4) Uani d . . . 1.0 . .
C C3 0.16781(7) 0.36876(13) 0.22853(14) 0.0279(4) Uani d . . . 1.0 . .
C C4 0.12622(7) 0.39585(13) 0.17697(14) 0.0300(4) Uani d . . . 1.0 . .
H H4 0.1178 0.4073 0.1181 0.036 Uiso calc U . R 1.0 . .
C C5 0.09669(7) 0.40633(15) 0.21084(15) 0.0336(5) Uani d . . . 1.0 . .
C C6 0.10936(8) 0.38625(16) 0.29619(15) 0.0367(5) Uani d . . . 1.0 . .
C C7 0.15100(8) 0.35982(14) 0.34819(15) 0.0344(5) Uani d . . . 1.0 . .
H H7 0.1591 0.3473 0.4067 0.041 Uiso calc U . R 1.0 . .
C C8 0.03935(7) 0.51033(17) 0.16103(15) 0.0393(5) Uani d . . . 1.0 . .
C C9 0.07398(7) 0.57347(16) 0.21047(15) 0.0356(5) Uani d . . . 1.0 . .
C C10 0.10133(7) 0.60779(15) 0.17854(14) 0.0333(5) Uani d . . . 1.0 . .
C C11 0.13253(7) 0.66578(14) 0.22467(15) 0.0329(5) Uani d . . . 1.0 . .
H H11 0.1504 0.689 0.201 0.039 Uiso calc U . R 1.0 . .
C C12 0.13792(7) 0.69022(14) 0.30547(15) 0.0330(5) Uani d . . . 1.0 . .
C C13 0.10952(8) 0.65855(15) 0.33615(14) 0.0350(5) Uani d . . . 1.0 . .
C C14 0.07766(7) 0.60187(16) 0.28902(15) 0.0378(5) Uani d . . . 1.0 . .
H H14 0.0582 0.5822 0.3105 0.045 Uiso calc U . R 1.0 . .
C C15 0.21425(7) 0.72546(13) 0.38273(13) 0.0284(4) Uani d . . . 1.0 . .
C C16 0.22341(7) 0.63328(13) 0.38848(13) 0.0255(4) Uani d . . . 1.0 . .
C C17 0.23820(7) 0.59261(12) 0.33589(13) 0.0257(4) Uani d . . . 1.0 . .
C C18 0.24857(7) 0.50884(13) 0.34684(13) 0.0274(4) Uani d . . . 1.0 . .
H H18 0.2585 0.4819 0.31 0.033 Uiso calc U . R 1.0 . .
C C19 0.24454(7) 0.46422(13) 0.41140(13) 0.0270(4) Uani d . . . 1.0 . .
C C20 0.23044(7) 0.50569(13) 0.46546(13) 0.0276(4) Uani d . . . 1.0 . .
C C21 0.21958(7) 0.58892(13) 0.45373(13) 0.0280(4) Uani d . . . 1.0 . .
H H21 0.2095 0.6159 0.4902 0.034 Uiso calc U . R 1.0 . .
C C22 0.29857(8) 0.35138(15) 0.48163(16) 0.0386(5) Uani d . . . 1.0 . .
H H22A 0.2973 0.2954 0.5041 0.046 Uiso calc U . R 1.0 . .
H H22B 0.3101 0.3904 0.5307 0.046 Uiso calc U . R 1.0 . .
C C23 0.32858(10) 0.3495(2) 0.4385(2) 0.0661(9) Uani d U . . 1.0 . .
H H23A 0.331 0.4064 0.4193 0.079 Uiso calc U . R 1.0 . .
H H23B 0.3157 0.3137 0.3871 0.079 Uiso calc U . R 1.0 . .
C C24 0.37400(11) 0.3174(3) 0.4973(3) 0.0840(10) Uani d U . . 1.0 . .
H H24A 0.3712 0.2604 0.5157 0.101 Uiso calc U . R 1.0 . .
H H24B 0.3908 0.3134 0.4633 0.101 Uiso calc U . R 1.0 . .
C C25 0.39883(17) 0.3666(4) 0.5733(4) 0.1149(15) Uani d U . . 1.0 . .
H H25A 0.3818 0.3746 0.6062 0.138 Uiso calc U P R 0.545(6) A 1
H H25B 0.4258 0.3367 0.6103 0.138 Uiso calc U P R 0.545(6) A 1
H H25C 0.3831 0.3644 0.6093 0.138 Uiso calc U P R 0.455(6) A -2
H H25D 0.3974 0.4249 0.5541 0.138 Uiso calc U P R 0.455(6) A -2
C C28 0.02223(9) 0.3657(2) 0.1088(2) 0.0579(8) Uani d . . . 1.0 . .
H H28A 0.0243 0.3211 0.1498 0.069 Uiso calc U . R 1.0 . .
H H28B -0.0075 0.3886 0.0857 0.069 Uiso calc U . R 1.0 . .
C C29 0.02859(9) 0.3284(2) 0.0377(2) 0.0540(7) Uani d . . . 1.0 . .
H H29A 0.0588 0.3081 0.0597 0.065 Uiso calc U . R 1.0 . .
H H29B 0.0245 0.3719 -0.0056 0.065 Uiso calc U . R 1.0 . .
C C30 -0.00256(10) 0.2561(2) -0.0059(3) 0.0785(11) Uani d U . . 1.0 . .
H H30A 0.005 0.2085 0.0342 0.094 Uiso calc U . R 1.0 . .
H H30B -0.0325 0.2735 -0.019 0.094 Uiso calc U . R 1.0 . .
C C31 -0.00086(14) 0.2290(3) -0.0877(4) 0.1098(15) Uani d U . . 1.0 . .
H H31A -0.0052 0.2784 -0.1245 0.132 Uiso calc U . R 1.0 . .
H H31B 0.0285 0.2069 -0.0731 0.132 Uiso calc U . R 1.0 . .
C C32 -0.03316(17) 0.1652(4) -0.1377(5) 0.136(2) Uani d U . . 1.0 . .
H H32A -0.0343 0.1598 -0.1955 0.164 Uiso calc U P R 0.557(9) B 3
H H32B -0.0623 0.1815 -0.1442 0.164 Uiso calc U P R 0.557(9) B 3
H H32C -0.0626 0.1832 -0.1478 0.164 Uiso calc U P R 0.443(9) B 4
H H32D -0.0266 0.1119 -0.1059 0.164 Uiso calc U P R 0.443(9) B 4
C C34 0.16118(9) 0.83586(15) 0.35574(18) 0.0429(6) Uani d . . . 1.0 . .
H H34A 0.1832 0.8613 0.4089 0.051 Uiso calc U . R 1.0 . .
H H34B 0.1328 0.8403 0.3572 0.051 Uiso calc U . R 1.0 . .
C C35 0.15950(9) 0.88404(15) 0.27903(18) 0.0436(6) Uani d . . . 1.0 . .
H H35A 0.1377 0.8585 0.2257 0.052 Uiso calc U . R 1.0 . .
H H35B 0.188 0.8805 0.2779 0.052 Uiso calc U . R 1.0 . .
C C36 0.14795(10) 0.97514(16) 0.2822(2) 0.0520(7) Uani d . . . 1.0 . .
H H36A 0.1202 0.9784 0.2867 0.062 Uiso calc U . R 1.0 . .
H H36B 0.1707 1.0013 0.334 0.062 Uiso calc U . R 1.0 . .
C C37 0.14371(10) 1.02311(17) 0.2034(2) 0.0564(7) Uani d . . . 1.0 . .
H H37A 0.1209 0.9966 0.1519 0.068 Uiso calc U . R 1.0 . .
H H37B 0.1714 1.0188 0.1987 0.068 Uiso calc U . R 1.0 . .
C C38 0.13254(12) 1.11505(19) 0.2038(3) 0.0730(10) Uani d . . . 1.0 . .
H H38A 0.1056 1.1203 0.211 0.088 Uiso calc U . R 1.0 . .
H H38B 0.1561 1.1431 0.2529 0.088 Uiso calc U . R 1.0 . .
C C39 0.12648(15) 1.1572(2) 0.1207(3) 0.0944(15) Uani d . . . 1.0 . .
H H39A 0.1534 1.1532 0.1143 0.142 Uiso calc U . R 1.0 . .
H H39B 0.1192 1.2159 0.1223 0.142 Uiso calc U . R 1.0 . .
H H39C 0.103 1.1298 0.0722 0.142 Uiso calc U . R 1.0 . .
N N1 0.25459(6) 0.37749(11) 0.42108(12) 0.0302(4) Uani d . . . 1.0 . .
N N2 0.05326(6) 0.43250(14) 0.15647(13) 0.0387(5) Uani d . . . 1.0 . .
N N3 0.17177(6) 0.74698(11) 0.35360(13) 0.0344(4) Uani d . . . 1.0 . .
O O1 0.23396(6) 0.24570(10) 0.37614(11) 0.0403(4) Uani d . . . 1.0 . .
O O2 0.00120(5) 0.53056(14) 0.12756(13) 0.0537(5) Uani d . . . 1.0 . .
O O3 0.24354(5) 0.77591(9) 0.40713(10) 0.0353(3) Uani d . . . 1.0 . .


_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
C26A C27A . 1.360(17) ?
C26A C25 . 1.422(14) ?
C26A H26A . 0.99 ?
C26A H26B . 0.99 ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C26B C27B . 1.395(19) ?
C26B C25 . 1.518(12) ?
C26B H26C . 0.99 ?
C26B H26D . 0.99 ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C33A C32 . 1.586(17) ?
C33A H33A . 0.98 ?
C33A H33B . 0.98 ?
C33A H33C . 0.98 ?
C33B C32 . 1.635(17) ?
C33B H33D . 0.98 ?
C33B H33E . 0.98 ?
C33B H33F . 0.98 ?
Br1 C3 . 1.889(2) ?
Br2 C6 . 1.895(2) ?
Br3 C10 . 1.900(2) ?
Br4 C13 . 1.889(2) ?
Br5 C17 . 1.892(2) ?
Br6 C20 . 1.887(2) ?
C1 O1 . 1.218(3) ?
C1 N1 . 1.354(3) ?
C1 C2 . 1.507(3) ?
C2 C7 . 1.385(3) ?
C2 C3 . 1.395(3) ?
C3 C4 . 1.382(3) ?
C4 C5 . 1.387(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.387(3) ?
C5 N2 . 1.435(3) ?
C6 C7 . 1.382(3) ?
C7 H7 . 0.95 ?
C8 O2 . 1.222(3) ?
C8 N2 . 1.355(3) ?
C8 C9 . 1.513(3) ?
C9 C14 . 1.390(3) ?
C9 C10 . 1.396(3) ?
C10 C11 . 1.382(3) ?
C11 C12 . 1.388(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.396(3) ?
C12 N3 . 1.426(3) ?
C13 C14 . 1.384(4) ?
C14 H14 . 0.95 ?
C15 O3 . 1.215(3) ?
C15 N3 . 1.363(3) ?
C15 C16 . 1.511(3) ?
C16 C17 . 1.387(3) ?
C16 C21 . 1.393(3) ?
C17 C18 . 1.386(3) ?
C18 C19 . 1.388(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.399(3) ?
C19 N1 . 1.430(3) ?
C20 C21 . 1.382(3) ?
C21 H21 . 0.95 ?
C22 N1 . 1.473(3) ?
C22 C23 . 1.515(4) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.532(4) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.452(7) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C25 H25C . 0.99 ?
C25 H25D . 0.99 ?
C28 C29 . 1.473(4) ?
C28 N2 . 1.484(3) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C30 . 1.537(4) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.510(7) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.482(6) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C32 H32C . 0.99 ?
C32 H32D . 0.99 ?
C34 N3 . 1.481(3) ?
C34 C35 . 1.520(4) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 C36 . 1.526(3) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 C37 . 1.521(4) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 C38 . 1.530(4) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 C39 . 1.523(6) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?

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
C27A C26A C25 . . 120.4(13) ?
C27A C26A H26A . . 107.2 ?
C25 C26A H26A . . 107.2 ?
C27A C26A H26B . . 107.2 ?
C25 C26A H26B . . 107.2 ?
H26A C26A H26B . . 106.9 ?
C26A C27A H27A . . 109.5 ?
C26A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C26A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C27B C26B C25 . . 123.9(12) ?
C27B C26B H26C . . 106.3 ?
C25 C26B H26C . . 106.3 ?
C27B C26B H26D . . 106.3 ?
C25 C26B H26D . . 106.3 ?
H26C C26B H26D . . 106.4 ?
C26B C27B H27D . . 109.5 ?
C26B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C26B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C32 C33A H33A . . 109.5 ?
C32 C33A H33B . . 109.5 ?
H33A C33A H33B . . 109.5 ?
C32 C33A H33C . . 109.5 ?
H33A C33A H33C . . 109.5 ?
H33B C33A H33C . . 109.5 ?
C32 C33B H33D . . 109.5 ?
C32 C33B H33E . . 109.5 ?
H33D C33B H33E . . 109.5 ?
C32 C33B H33F . . 109.5 ?
H33D C33B H33F . . 109.5 ?
H33E C33B H33F . . 109.5 ?
O1 C1 N1 . . 123.3(2) ?
O1 C1 C2 . . 121.0(2) ?
N1 C1 C2 . . 115.69(18) ?
C7 C2 C3 . . 118.6(2) ?
C7 C2 C1 . . 118.9(2) ?
C3 C2 C1 . . 122.40(19) ?
C4 C3 C2 . . 121.0(2) ?
C4 C3 Br1 . . 118.50(16) ?
C2 C3 Br1 . . 120.48(17) ?
C3 C4 C5 . . 120.2(2) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 118.6(2) ?
C6 C5 N2 . . 121.4(2) ?
C4 C5 N2 . . 119.9(2) ?
C7 C6 C5 . . 121.4(2) ?
C7 C6 Br2 . . 118.96(18) ?
C5 C6 Br2 . . 119.67(18) ?
C6 C7 C2 . . 120.2(2) ?
C6 C7 H7 . . 119.9 ?
C2 C7 H7 . . 119.9 ?
O2 C8 N2 . . 123.4(2) ?
O2 C8 C9 . . 120.2(2) ?
N2 C8 C9 . . 116.4(2) ?
C14 C9 C10 . . 118.1(2) ?
C14 C9 C8 . . 119.2(2) ?
C10 C9 C8 . . 122.6(2) ?
C11 C10 C9 . . 121.5(2) ?
C11 C10 Br3 . . 117.01(17) ?
C9 C10 Br3 . . 121.43(18) ?
C10 C11 C12 . . 120.2(2) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C11 C12 C13 . . 118.4(2) ?
C11 C12 N3 . . 119.2(2) ?
C13 C12 N3 . . 122.5(2) ?
C14 C13 C12 . . 121.2(2) ?
C14 C13 Br4 . . 119.25(18) ?
C12 C13 Br4 . . 119.46(18) ?
C13 C14 C9 . . 120.4(2) ?
C13 C14 H14 . . 119.8 ?
C9 C14 H14 . . 119.8 ?
O3 C15 N3 . . 123.2(2) ?
O3 C15 C16 . . 121.1(2) ?
N3 C15 C16 . . 115.61(18) ?
C17 C16 C21 . . 119.00(19) ?
C17 C16 C15 . . 123.05(18) ?
C21 C16 C15 . . 117.79(18) ?
C18 C17 C16 . . 120.98(19) ?
C18 C17 Br5 . . 118.36(16) ?
C16 C17 Br5 . . 120.66(15) ?
C17 C18 C19 . . 120.25(19) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C18 C19 C20 . . 118.71(19) ?
C18 C19 N1 . . 119.73(19) ?
C20 C19 N1 . . 121.56(19) ?
C21 C20 C19 . . 120.93(19) ?
C21 C20 Br6 . . 118.92(16) ?
C19 C20 Br6 . . 120.15(16) ?
C20 C21 C16 . . 120.11(19) ?
C20 C21 H21 . . 119.9 ?
C16 C21 H21 . . 119.9 ?
N1 C22 C23 . . 111.1(2) ?
N1 C22 H22A . . 109.4 ?
C23 C22 H22A . . 109.4 ?
N1 C22 H22B . . 109.4 ?
C23 C22 H22B . . 109.4 ?
H22A C22 H22B . . 108.0 ?
C22 C23 C24 . . 113.1(3) ?
C22 C23 H23A . . 109.0 ?
C24 C23 H23A . . 109.0 ?
C22 C23 H23B . . 109.0 ?
C24 C23 H23B . . 109.0 ?
H23A C23 H23B . . 107.8 ?
C25 C24 C23 . . 116.2(4) ?
C25 C24 H24A . . 108.2 ?
C23 C24 H24A . . 108.2 ?
C25 C24 H24B . . 108.2 ?
C23 C24 H24B . . 108.2 ?
H24A C24 H24B . . 107.4 ?
C26A C25 C24 . . 110.4(7) ?
C24 C25 C26B . . 122.2(7) ?
C26A C25 H25A . . 109.6 ?
C24 C25 H25A . . 109.6 ?
C26A C25 H25B . . 109.6 ?
C24 C25 H25B . . 109.6 ?
H25A C25 H25B . . 108.1 ?
C24 C25 H25C . . 106.8 ?
C26B C25 H25C . . 106.8 ?
C24 C25 H25D . . 106.8 ?
C26B C25 H25D . . 106.8 ?
H25C C25 H25D . . 106.6 ?
C29 C28 N2 . . 115.3(2) ?
C29 C28 H28A . . 108.4 ?
N2 C28 H28A . . 108.4 ?
C29 C28 H28B . . 108.4 ?
N2 C28 H28B . . 108.4 ?
H28A C28 H28B . . 107.5 ?
C28 C29 C30 . . 113.2(3) ?
C28 C29 H29A . . 108.9 ?
C30 C29 H29A . . 108.9 ?
C28 C29 H29B . . 108.9 ?
C30 C29 H29B . . 108.9 ?
H29A C29 H29B . . 107.8 ?
C31 C30 C29 . . 112.1(4) ?
C31 C30 H30A . . 109.2 ?
C29 C30 H30A . . 109.2 ?
C31 C30 H30B . . 109.2 ?
C29 C30 H30B . . 109.2 ?
H30A C30 H30B . . 107.9 ?
C32 C31 C30 . . 115.1(5) ?
C32 C31 H31A . . 108.5 ?
C30 C31 H31A . . 108.5 ?
C32 C31 H31B . . 108.5 ?
C30 C31 H31B . . 108.5 ?
H31A C31 H31B . . 107.5 ?
C31 C32 C33A . . 108.6(7) ?
C31 C32 C33B . . 107.7(8) ?
C31 C32 H32A . . 110.0 ?
C33A C32 H32A . . 110.0 ?
C31 C32 H32B . . 110.0 ?
C33A C32 H32B . . 110.0 ?
H32A C32 H32B . . 108.4 ?
C31 C32 H32C . . 110.2 ?
C33B C32 H32C . . 110.2 ?
C31 C32 H32D . . 110.2 ?
C33B C32 H32D . . 110.2 ?
H32C C32 H32D . . 108.5 ?
N3 C34 C35 . . 112.7(2) ?
N3 C34 H34A . . 109.0 ?
C35 C34 H34A . . 109.0 ?
N3 C34 H34B . . 109.0 ?
C35 C34 H34B . . 109.0 ?
H34A C34 H34B . . 107.8 ?
C34 C35 C36 . . 111.7(2) ?
C34 C35 H35A . . 109.3 ?
C36 C35 H35A . . 109.3 ?
C34 C35 H35B . . 109.3 ?
C36 C35 H35B . . 109.3 ?
H35A C35 H35B . . 107.9 ?
C37 C36 C35 . . 112.3(2) ?
C37 C36 H36A . . 109.1 ?
C35 C36 H36A . . 109.1 ?
C37 C36 H36B . . 109.1 ?
C35 C36 H36B . . 109.1 ?
H36A C36 H36B . . 107.9 ?
C36 C37 C38 . . 114.3(3) ?
C36 C37 H37A . . 108.7 ?
C38 C37 H37A . . 108.7 ?
C36 C37 H37B . . 108.7 ?
C38 C37 H37B . . 108.7 ?
H37A C37 H37B . . 107.6 ?
C39 C38 C37 . . 110.9(4) ?
C39 C38 H38A . . 109.5 ?
C37 C38 H38A . . 109.5 ?
C39 C38 H38B . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 108.0 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C1 N1 C19 . . 121.70(18) ?
C1 N1 C22 . . 119.41(18) ?
C19 N1 C22 . . 118.77(18) ?
C8 N2 C5 . . 121.61(19) ?
C8 N2 C28 . . 121.1(2) ?
C5 N2 C28 . . 116.1(2) ?
C15 N3 C12 . . 121.32(18) ?
C15 N3 C34 . . 118.1(2) ?
C12 N3 C34 . . 119.2(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C7 . . . . 91.9(3) ?
N1 C1 C2 C7 . . . . -85.9(2) ?
O1 C1 C2 C3 . . . . -84.4(3) ?
N1 C1 C2 C3 . . . . 97.8(2) ?
C7 C2 C3 C4 . . . . 1.9(3) ?
C1 C2 C3 C4 . . . . 178.21(19) ?
C7 C2 C3 Br1 . . . . -176.97(16) ?
C1 C2 C3 Br1 . . . . -0.6(3) ?
C2 C3 C4 C5 . . . . -0.1(3) ?
Br1 C3 C4 C5 . . . . 178.79(16) ?
C3 C4 C5 C6 . . . . -2.3(3) ?
C3 C4 C5 N2 . . . . -178.5(2) ?
C4 C5 C6 C7 . . . . 2.9(4) ?
N2 C5 C6 C7 . . . . 179.0(2) ?
C4 C5 C6 Br2 . . . . -177.36(17) ?
N2 C5 C6 Br2 . . . . -1.2(3) ?
C5 C6 C7 C2 . . . . -1.1(4) ?
Br2 C6 C7 C2 . . . . 179.14(17) ?
C3 C2 C7 C6 . . . . -1.3(3) ?
C1 C2 C7 C6 . . . . -177.8(2) ?
O2 C8 C9 C14 . . . . 70.7(3) ?
N2 C8 C9 C14 . . . . -109.5(3) ?
O2 C8 C9 C10 . . . . -106.1(3) ?
N2 C8 C9 C10 . . . . 73.7(3) ?
C14 C9 C10 C11 . . . . 2.7(3) ?
C8 C9 C10 C11 . . . . 179.6(2) ?
C14 C9 C10 Br3 . . . . -174.88(17) ?
C8 C9 C10 Br3 . . . . 2.0(3) ?
C9 C10 C11 C12 . . . . 1.2(3) ?
Br3 C10 C11 C12 . . . . 178.92(16) ?
C10 C11 C12 C13 . . . . -3.7(3) ?
C10 C11 C12 N3 . . . . 176.9(2) ?
C11 C12 C13 C14 . . . . 2.3(3) ?
N3 C12 C13 C14 . . . . -178.3(2) ?
C11 C12 C13 Br4 . . . . 179.94(16) ?
N3 C12 C13 Br4 . . . . -0.7(3) ?
C12 C13 C14 C9 . . . . 1.7(4) ?
Br4 C13 C14 C9 . . . . -175.99(18) ?
C10 C9 C14 C13 . . . . -4.1(3) ?
C8 C9 C14 C13 . . . . 178.9(2) ?
O3 C15 C16 C17 . . . . -71.9(3) ?
N3 C15 C16 C17 . . . . 111.8(2) ?
O3 C15 C16 C21 . . . . 103.5(2) ?
N3 C15 C16 C21 . . . . -72.8(2) ?
C21 C16 C17 C18 . . . . 0.8(3) ?
C15 C16 C17 C18 . . . . 176.19(19) ?
C21 C16 C17 Br5 . . . . -179.83(15) ?
C15 C16 C17 Br5 . . . . -4.4(3) ?
C16 C17 C18 C19 . . . . -0.4(3) ?
Br5 C17 C18 C19 . . . . -179.77(16) ?
C17 C18 C19 C20 . . . . -0.9(3) ?
C17 C18 C19 N1 . . . . 178.87(19) ?
C18 C19 C20 C21 . . . . 1.7(3) ?
N1 C19 C20 C21 . . . . -178.01(19) ?
C18 C19 C20 Br6 . . . . -178.01(15) ?
N1 C19 C20 Br6 . . . . 2.3(3) ?
C19 C20 C21 C16 . . . . -1.3(3) ?
Br6 C20 C21 C16 . . . . 178.41(16) ?
C17 C16 C21 C20 . . . . 0.0(3) ?
C15 C16 C21 C20 . . . . -175.59(19) ?
N1 C22 C23 C24 . . . . -176.3(3) ?
C22 C23 C24 C25 . . . . -62.9(5) ?
C27A C26A C25 C24 . . . . -158.9(14) ?
C27A C26A C25 C26B . . . . -33.3(17) ?
C23 C24 C25 C26A . . . . -66.7(8) ?
C23 C24 C25 C26B . . . . -172.7(9) ?
C27B C26B C25 C26A . . . . 75.4(19) ?
C27B C26B C25 C24 . . . . -169.0(15) ?
N2 C28 C29 C30 . . . . 176.5(3) ?
C28 C29 C30 C31 . . . . 170.0(4) ?
C29 C30 C31 C32 . . . . -174.2(4) ?
C30 C31 C32 C33A . . . . -72.0(9) ?
C30 C31 C32 C33B . . . . 172.4(6) ?
N3 C34 C35 C36 . . . . 179.3(2) ?
C34 C35 C36 C37 . . . . -176.9(2) ?
C35 C36 C37 C38 . . . . -179.5(3) ?
C36 C37 C38 C39 . . . . -176.9(3) ?
O1 C1 N1 C19 . . . . 176.0(2) ?
C2 C1 N1 C19 . . . . -6.3(3) ?
O1 C1 N1 C22 . . . . -0.1(3) ?
C2 C1 N1 C22 . . . . 177.62(19) ?
C18 C19 N1 C1 . . . . -82.2(3) ?
C20 C19 N1 C1 . . . . 97.5(3) ?
C18 C19 N1 C22 . . . . 93.9(2) ?
C20 C19 N1 C22 . . . . -86.4(3) ?
C23 C22 N1 C1 . . . . 88.4(3) ?
C23 C22 N1 C19 . . . . -87.8(3) ?
O2 C8 N2 C5 . . . . -166.5(2) ?
C9 C8 N2 C5 . . . . 13.7(3) ?
O2 C8 N2 C28 . . . . 0.4(4) ?
C9 C8 N2 C28 . . . . -179.3(2) ?
C6 C5 N2 C8 . . . . 76.8(3) ?
C4 C5 N2 C8 . . . . -107.1(3) ?
C6 C5 N2 C28 . . . . -90.8(3) ?
C4 C5 N2 C28 . . . . 85.3(3) ?
C29 C28 N2 C8 . . . . 120.2(3) ?
C29 C28 N2 C5 . . . . -72.2(4) ?
O3 C15 N3 C12 . . . . 163.5(2) ?
C16 C15 N3 C12 . . . . -20.3(3) ?
O3 C15 N3 C34 . . . . -3.0(3) ?
C16 C15 N3 C34 . . . . 173.24(19) ?
C11 C12 N3 C15 . . . . -66.1(3) ?
C13 C12 N3 C15 . . . . 114.5(2) ?
C11 C12 N3 C34 . . . . 100.3(3) ?
C13 C12 N3 C34 . . . . -79.1(3) ?
C35 C34 N3 C15 . . . . 82.7(3) ?
C35 C34 N3 C12 . . . . -84.1(3) ?

