# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
B.Smith
'Jung-Jae Lee'
_publ_contact_author_name        'Bradley Smith'
_publ_contact_author_email       SMITH.115@ND.EDU

data_bcn149a
_database_code_depnum_ccdc_archive 'CCDC 716932'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 N3 O4 +, Br -'
_chemical_formula_sum            'C38 H44 Br N3 O4'
_chemical_formula_weight         686.67

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2525(2)
_cell_length_b                   12.9343(3)
_cell_length_c                   14.9171(4)
_cell_angle_alpha                89.0162(16)
_cell_angle_beta                 74.4480(15)
_cell_angle_gamma                76.6934(15)
_cell_volume                     1671.77(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7448
_cell_measurement_theta_min      3.156
_cell_measurement_theta_max      31.186

_exptl_crystal_description       'triangular plate'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7167
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            60507
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         31.59
_reflns_number_total             11155
_reflns_number_gt                8973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
There is one macrocycle and one bromine anion in the asymmetric unit.
Disorder is present in both the macrocycle and the position of the
bromine. The macrocycle is disordered at carbonyl oxygen O3. Both the carbon
and oxygen are disordered. The site occupancy factor for the major position
is 0.836(2). The alkyl chain of the macrocycle is also disordered, with
alternate positions for C1, C2, O1, C26, the benzyl group and the methyl
group. The sof for the major orientation is 0.836(2). initially these two
groups were refined separately, however, upon refinement the sof's were
observed to be essentially the same and were combined as one sof.

The minor (0.18) alkyl chain, carbonyl and phenyl group were modeled with
isotropic thermal parameters. Because of the small sofs for Br1A and Br1B,
these were fixed with identical thermal parameters as Br1.

There is also 2-fold disorder in the orientation of the t-butyl group. Here
the sof is 0.598(5). Finally, the bromine is disordered across three sites,
with of's of 0.9532(14) for Br1, 0.0196(8) for Br1A, and 0.0162(7) for Br1B.
There are close contacts between O3 and O1A, C1A and C2A. It is reasonable
that the disorder observed in O3 is present to move O3 out of contact range.
Mild bond distance restraints (SADI) were applied to the atoms of the alkyl
chain and to the atoms in the disordered t-Bu group and the disordered
phenyl ring was refined as a rigid six-membered ring for both the major and
minor components.

Hydrogens attached to carbon were placed at calculated geometries and allowed
to ride on the position of the parent atom. Thermal parameters were set to
1.2\\times the equivalent isotropic thermal parameter of the parent, 1.5\\times
for methyl hydrogens. The hydrogens of nitrogens N2 and N3 were located by
difference Fourier map and their positions were freely refined in subsequent
cycles of least-squares refinement. Their thermal parameters were tied to that
of the nitrogen to which they are bonded.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0647P)^2^+1.6053P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11155
_refine_ls_number_parameters     488
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.007
_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 0.43271(3) 0.842080(17) 0.427257(17) 0.02701(9) Uani 0.9532(14) 1 d P A
1
Br1A Br 0.3937(15) 0.8178(9) 0.3993(9) 0.02701(9) Uani 0.0196(8) 1 d P B 2
Br1B Br 0.4928(18) 0.8688(10) 0.4475(9) 0.02701(9) Uani 0.0162(7) 1 d P C 3
N1 N -0.08947(18) 0.81222(12) 0.59433(11) 0.0248(3) Uani 1 1 d D . .
N2 N 0.69143(19) 0.60677(13) 0.43570(12) 0.0231(3) Uani 1 1 d . . .
H2 H 0.639(3) 0.652(2) 0.4207(19) 0.028 Uiso 1 1 d . . .
N3 N 0.4905(2) 0.83701(15) 0.19422(13) 0.0277(4) Uani 1 1 d . . .
H3 H 0.489(3) 0.832(2) 0.246(2) 0.033 Uiso 1 1 d . . .
O1 O 0.19795(18) 0.71908(14) 0.67594(12) 0.0251(4) Uani 0.836(2) 1 d P D 1
O3 O 0.9209(2) 0.48370(15) 0.37834(14) 0.0319(4) Uani 0.836(2) 1 d P D 1
O1A O 0.1677(12) 0.6515(8) 0.6568(7) 0.033(2) Uiso 0.164(2) 1 d P D 2
O3A O 0.9459(10) 0.5433(7) 0.4004(6) 0.0238(18) Uiso 0.164(2) 1 d P D 2
O2 O -0.06814(17) 0.91578(12) 0.39163(10) 0.0287(3) Uani 1 1 d . . .
O4 O 0.64228(19) 0.81341(16) 0.04457(11) 0.0424(4) Uani 1 1 d . . .
C4 C 0.4335(2) 0.58819(16) 0.66762(14) 0.0243(4) Uani 1 1 d . . .
C5 C 0.5270(2) 0.51073(17) 0.70710(15) 0.0276(4) Uani 1 1 d . . .
H5A H 0.4876 0.4889 0.7681 0.033 Uiso 1 1 calc R . .
C6 C 0.6776(2) 0.46591(17) 0.65669(15) 0.0284(4) Uani 1 1 d . . .
H6A H 0.7410 0.4135 0.6838 0.034 Uiso 1 1 calc R D .
C7 C 0.7375(2) 0.49649(15) 0.56694(14) 0.0246(4) Uani 1 1 d . D .
H7A H 0.8420 0.4673 0.5339 0.029 Uiso 1 1 calc R . .
C8 C 0.6416(2) 0.57084(14) 0.52628(13) 0.0211(3) Uani 1 1 d . D .
C9 C 0.4895(2) 0.61630(15) 0.57727(14) 0.0229(4) Uani 1 1 d . D .
H9A H 0.4244 0.6668 0.5496 0.027 Uiso 1 1 calc R . .
C10 C 0.8216(3) 0.5616(3) 0.3670(2) 0.0221(5) Uani 0.836(2) 1 d P D 1
C10A C 0.829(2) 0.5904(14) 0.3813(12) 0.025(4) Uiso 0.164(2) 1 d P D 2
C11 C 0.8426(2) 0.61417(16) 0.27529(14) 0.0246(4) Uani 1 1 d . . .
C12 C 0.9905(2) 0.59058(18) 0.21372(15) 0.0282(4) Uani 1 1 d . D .
H12A H 1.0722 0.5444 0.2322 0.034 Uiso 1 1 calc R . .
C13 C 1.0216(2) 0.63286(18) 0.12610(14) 0.0280(4) Uani 1 1 d . . .
C14 C 0.8985(2) 0.70175(18) 0.10176(14) 0.0272(4) Uani 1 1 d . D .
H14A H 0.9168 0.7328 0.0428 0.033 Uiso 1 1 calc R . .
C15 C 0.7496(2) 0.72591(16) 0.16195(14) 0.0242(4) Uani 1 1 d . . .
C16 C 0.7208(2) 0.68051(16) 0.24847(14) 0.0238(4) Uani 1 1 d . D .
H16A H 0.6191 0.6946 0.2889 0.029 Uiso 1 1 calc R . .
C17 C 0.6238(2) 0.79674(17) 0.12760(14) 0.0281(4) Uani 1 1 d . D .
C18 C 0.3453(2) 0.88409(16) 0.17885(14) 0.0252(4) Uani 1 1 d . . .
C19 C 0.3281(2) 0.94775(18) 0.10443(15) 0.0304(4) Uani 1 1 d . . .
H19A H 0.4158 0.9636 0.0616 0.036 Uiso 1 1 calc R . .
C20 C 0.1813(3) 0.98792(19) 0.09343(16) 0.0350(5) Uani 1 1 d . . .
H20A H 0.1689 1.0312 0.0427 0.042 Uiso 1 1 calc R . .
C21 C 0.0525(3) 0.96536(19) 0.15598(15) 0.0318(5) Uani 1 1 d . . .
H21A H -0.0470 0.9918 0.1469 0.038 Uiso 1 1 calc R . .
C22 C 0.0685(2) 0.90409(16) 0.23201(14) 0.0249(4) Uani 1 1 d . . .
C23 C 0.2153(2) 0.86414(15) 0.24305(14) 0.0240(4) Uani 1 1 d . . .
H23A H 0.2273 0.8228 0.2949 0.029 Uiso 1 1 calc R . .
C24 C -0.0684(2) 0.87980(19) 0.30270(15) 0.0297(4) Uani 1 1 d . . .
H24A H -0.1651 0.9163 0.2879 0.036 Uiso 1 1 calc R . .
H24B H -0.0615 0.8023 0.3017 0.036 Uiso 1 1 calc R . .
C1 C -0.0375(3) 0.84689(18) 0.67605(15) 0.0231(4) Uani 0.836(2) 1 d PD D 1
H1A H 0.0339 0.8937 0.6522 0.028 Uiso 0.836(2) 1 calc PR D 1
H1B H -0.1292 0.8901 0.7216 0.028 Uiso 0.836(2) 1 calc PR D 1
C2 C 0.0419(3) 0.7588(2) 0.72763(17) 0.0267(5) Uani 0.836(2) 1 d P D 1
H2A H 0.0382 0.7868 0.7898 0.032 Uiso 0.836(2) 1 calc PR D 1
H2B H -0.0128 0.7004 0.7367 0.032 Uiso 0.836(2) 1 calc PR D 1
C3 C 0.2745(2) 0.64113(19) 0.72677(15) 0.0319(5) Uani 0.50 1 d P D 1
H3A H 0.2136 0.5870 0.7463 0.038 Uiso 0.50 1 calc PR D 1
H3B H 0.2827 0.6753 0.7835 0.038 Uiso 0.50 1 calc PR D 1
C25 C -0.1995(2) 0.90128(17) 0.46357(15) 0.0290(4) Uani 0.50 1 d PD D 1
H25A H -0.2164 0.8293 0.4567 0.035 Uiso 0.50 1 calc PR D 1
H25B H -0.2934 0.9545 0.4598 0.035 Uiso 0.50 1 calc PR D 1
C26 C -0.1652(3) 0.91549(16) 0.55811(16) 0.0221(4) Uani 0.836(2) 1 d PD D 1
H26A H -0.0969 0.9655 0.5512 0.027 Uiso 0.836(2) 1 calc PR D 1
H26B H -0.2632 0.9479 0.6048 0.027 Uiso 0.836(2) 1 calc PR D 1
C27 C -0.1981(3) 0.73903(17) 0.62375(17) 0.0245(5) Uani 0.836(2) 1 d PD D 1
H27A H -0.1428 0.6736 0.6468 0.029 Uiso 0.836(2) 1 calc PR D 1
H27B H -0.2261 0.7181 0.5683 0.029 Uiso 0.836(2) 1 calc PR D 1
C28 C -0.34501(16) 0.78648(15) 0.69858(10) 0.0249(5) Uani 0.836(2) 1 d PG D 1
C29 C -0.4748(2) 0.83962(16) 0.67225(10) 0.0293(5) Uani 0.836(2) 1 d PG D 1
H29A H -0.4704 0.8461 0.6081 0.035 Uiso 0.836(2) 1 calc PR D 1
C30 C -0.61095(18) 0.8832(2) 0.73978(15) 0.0385(12) Uani 0.836(2) 1 d PG D 1
H30A H -0.6996 0.9195 0.7218 0.046 Uiso 0.836(2) 1 calc PR D 1
C31 C -0.6174(2) 0.8737(3) 0.83364(14) 0.0447(8) Uani 0.836(2) 1 d PG D 1
H31A H -0.7104 0.9035 0.8798 0.054 Uiso 0.836(2) 1 calc PR D 1
C32 C -0.4876(3) 0.8205(2) 0.85997(9) 0.0447(12) Uani 0.836(2) 1 d PG D 1
H32A H -0.4920 0.8140 0.9241 0.054 Uiso 0.836(2) 1 calc PR D 1
C33 C -0.3514(2) 0.77694(18) 0.79244(12) 0.0356(6) Uani 0.836(2) 1 d PG D 1
H33A H -0.2627 0.7406 0.8104 0.043 Uiso 0.836(2) 1 calc PR D 1
C34 C 0.0531(3) 0.75465(19) 0.52090(16) 0.0255(5) Uani 0.836(2) 1 d PD D 1
H34A H 0.1244 0.8015 0.5022 0.038 Uiso 0.836(2) 1 calc PR D 1
H34B H 0.0233 0.7347 0.4665 0.038 Uiso 0.836(2) 1 calc PR D 1
H34C H 0.1038 0.6904 0.5464 0.038 Uiso 0.836(2) 1 calc PR D 1
C1A C -0.0856(16) 0.7021(6) 0.6334(9) 0.030(3) Uiso 0.164(2) 1 d PD D 2
H1AA H -0.0373 0.6468 0.5824 0.036 Uiso 0.164(2) 1 calc PR D 2
H1AB H -0.1921 0.6950 0.6629 0.036 Uiso 0.164(2) 1 calc PR D 2
C2A C 0.0079(17) 0.6869(12) 0.7063(10) 0.033(3) Uiso 0.164(2) 1 d P D 2
H2AA H -0.0098 0.7548 0.7416 0.040 Uiso 0.164(2) 1 calc PR D 2
H2AB H -0.0241 0.6334 0.7507 0.040 Uiso 0.164(2) 1 calc PR D 2
C3A C 0.2745(2) 0.64113(19) 0.72677(15) 0.0319(5) Uani 0.50 1 d P D 2
H3AA H 0.2728 0.7120 0.7516 0.038 Uiso 0.50 1 calc PR D 2
H3AB H 0.2398 0.5970 0.7795 0.038 Uiso 0.50 1 calc PR D 2
C25A C -0.1995(2) 0.90128(17) 0.46357(15) 0.0290(4) Uani 0.50 1 d PD D 2
H25C H -0.2841 0.9003 0.4348 0.035 Uiso 0.50 1 calc PR D 2
H25D H -0.2346 0.9637 0.5080 0.035 Uiso 0.50 1 calc PR D 2
C26A C -0.1724(17) 0.7947(11) 0.5218(8) 0.048(4) Uiso 0.164(2) 1 d PD D 2
H26C H -0.2729 0.7785 0.5532 0.058 Uiso 0.164(2) 1 calc PR D 2
H26D H -0.1094 0.7336 0.4788 0.058 Uiso 0.164(2) 1 calc PR D 2
C27A C -0.2074(11) 0.8974(8) 0.6618(7) 0.027(2) Uiso 0.164(2) 1 d PD D 2
H27C H -0.1552 0.9182 0.7062 0.033 Uiso 0.164(2) 1 calc PR D 2
H27D H -0.2329 0.9605 0.6255 0.033 Uiso 0.164(2) 1 calc PR D 2
C28A C -0.3579(9) 0.8759(8) 0.7186(6) 0.028(2) Uiso 0.164(2) 1 d PG D 2
C29A C -0.4840(12) 0.8939(9) 0.6818(6) 0.030(3) Uiso 0.164(2) 1 d PG D 2
H29B H -0.4738 0.9166 0.6199 0.036 Uiso 0.164(2) 1 calc PR D 2
C30A C -0.6249(10) 0.8788(12) 0.7354(9) 0.042(7) Uiso 0.164(2) 1 d PG D 2
H30B H -0.7111 0.8911 0.7102 0.050 Uiso 0.164(2) 1 calc PR D 2
C31A C -0.6398(13) 0.8456(14) 0.8259(9) 0.054(7) Uiso 0.164(2) 1 d PG D 2
H31B H -0.7361 0.8353 0.8625 0.065 Uiso 0.164(2) 1 calc PR D 2
C32A C -0.5137(17) 0.8276(12) 0.8627(6) 0.042(5) Uiso 0.164(2) 1 d PG D 2
H32B H -0.5238 0.8050 0.9245 0.050 Uiso 0.164(2) 1 calc PR D 2
C33A C -0.3727(13) 0.8428(9) 0.8091(7) 0.040(3) Uiso 0.164(2) 1 d PG D 2
H33B H -0.2865 0.8305 0.8343 0.048 Uiso 0.164(2) 1 calc PR D 2
C34A C 0.0679(10) 0.8278(14) 0.5418(11) 0.045(4) Uiso 0.164(2) 1 d PD D 2
H34D H 0.0555 0.8914 0.5053 0.067 Uiso 0.164(2) 1 calc PR D 2
H34E H 0.1241 0.7656 0.4998 0.067 Uiso 0.164(2) 1 calc PR D 2
H34F H 0.1259 0.8366 0.5861 0.067 Uiso 0.164(2) 1 calc PR D 2
C35 C 1.1855(5) 0.6146(5) 0.0572(3) 0.0244(9) Uani 0.598(5) 1 d P D 1
C36 C 1.3097(4) 0.5832(4) 0.1068(3) 0.0417(11) Uani 0.598(5) 1 d P D 1
H36A H 1.2956 0.6381 0.1548 0.063 Uiso 0.598(5) 1 calc PR D 1
H36B H 1.4110 0.5756 0.0619 0.063 Uiso 0.598(5) 1 calc PR D 1
H36C H 1.3032 0.5153 0.1360 0.063 Uiso 0.598(5) 1 calc PR D 1
C37 C 1.2151(5) 0.7090(4) -0.0019(3) 0.0398(10) Uani 0.598(5) 1 d P D 1
H37A H 1.2033 0.7707 0.0389 0.060 Uiso 0.598(5) 1 calc PR D 1
H37B H 1.1408 0.7261 -0.0391 0.060 Uiso 0.598(5) 1 calc PR D 1
H37C H 1.3201 0.6908 -0.0434 0.060 Uiso 0.598(5) 1 calc PR D 1
C38 C 1.1955(5) 0.5204(4) -0.0093(3) 0.0416(11) Uani 0.598(5) 1 d P D 1
H38A H 1.2996 0.4999 -0.0517 0.062 Uiso 0.598(5) 1 calc PR D 1
H38B H 1.1204 0.5421 -0.0455 0.062 Uiso 0.598(5) 1 calc PR D 1
H38C H 1.1727 0.4597 0.0274 0.062 Uiso 0.598(5) 1 calc PR D 1
C35A C 1.1801(9) 0.5852(6) 0.0597(6) 0.0210(17) Uiso 0.402(5) 1 d P D 2
C36A C 1.1813(8) 0.5986(6) -0.0402(5) 0.0401(15) Uiso 0.402(5) 1 d P D 2
H36D H 1.1080 0.5621 -0.0548 0.060 Uiso 0.402(5) 1 calc PR D 2
H36E H 1.2852 0.5681 -0.0800 0.060 Uiso 0.402(5) 1 calc PR D 2
H36F H 1.1514 0.6745 -0.0512 0.060 Uiso 0.402(5) 1 calc PR D 2
C37A C 1.2490(7) 0.4667(5) 0.0723(5) 0.0371(14) Uiso 0.402(5) 1 d P D 2
H37D H 1.1802 0.4236 0.0618 0.056 Uiso 0.402(5) 1 calc PR D 2
H37E H 1.2600 0.4579 0.1357 0.056 Uiso 0.402(5) 1 calc PR D 2
H37F H 1.3505 0.4435 0.0273 0.056 Uiso 0.402(5) 1 calc PR D 2
C38A C 1.2877(7) 0.6502(5) 0.0842(4) 0.0334(13) Uiso 0.402(5) 1 d P D 2
H38D H 1.2464 0.7261 0.0783 0.050 Uiso 0.402(5) 1 calc PR D 2
H38E H 1.3912 0.6278 0.0413 0.050 Uiso 0.402(5) 1 calc PR D 2
H38F H 1.2933 0.6375 0.1482 0.050 Uiso 0.402(5) 1 calc PR D 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.03104(13) 0.02084(10) 0.02378(12) 0.00217(8) -0.00641(9) 0.00327(8)
Br1A 0.03104(13) 0.02084(10) 0.02378(12) 0.00217(8) -0.00641(9) 0.00327(8)
Br1B 0.03104(13) 0.02084(10) 0.02378(12) 0.00217(8) -0.00641(9) 0.00327(8)
N1 0.0227(8) 0.0203(7) 0.0239(8) 0.0027(6) -0.0002(6) 0.0021(6)
N2 0.0208(7) 0.0190(7) 0.0237(8) 0.0048(6) -0.0026(6) 0.0026(6)
N3 0.0217(8) 0.0335(9) 0.0196(8) 0.0056(6) -0.0012(6) 0.0046(6)
O1 0.0172(7) 0.0282(9) 0.0235(8) 0.0067(6) -0.0020(6) 0.0026(6)
O3 0.0218(8) 0.0288(9) 0.0339(10) 0.0075(7) -0.0009(7) 0.0081(7)
O2 0.0260(7) 0.0322(8) 0.0243(7) 0.0015(6) -0.0004(6) -0.0075(6)
O4 0.0281(8) 0.0616(12) 0.0225(8) 0.0093(7) 0.0003(6) 0.0104(8)
C4 0.0201(8) 0.0238(9) 0.0251(9) 0.0040(7) -0.0038(7) -0.0003(7)
C5 0.0253(9) 0.0277(9) 0.0251(9) 0.0080(7) -0.0046(7) -0.0004(7)
C6 0.0257(9) 0.0266(9) 0.0294(10) 0.0079(7) -0.0083(8) 0.0018(7)
C7 0.0203(8) 0.0211(8) 0.0270(9) 0.0030(7) -0.0036(7) 0.0022(6)
C8 0.0192(8) 0.0170(8) 0.0245(9) 0.0025(6) -0.0039(7) -0.0017(6)
C9 0.0190(8) 0.0205(8) 0.0258(9) 0.0036(7) -0.0048(7) 0.0003(6)
C10 0.0174(11) 0.0206(12) 0.0243(12) 0.0011(10) -0.0028(9) 0.0005(9)
C11 0.0184(8) 0.0253(9) 0.0252(9) 0.0045(7) -0.0018(7) -0.0005(7)
C12 0.0185(8) 0.0332(10) 0.0260(10) -0.0008(8) -0.0023(7) 0.0033(7)
C13 0.0175(8) 0.0390(11) 0.0211(9) -0.0039(8) 0.0002(7) -0.0003(7)
C14 0.0204(9) 0.0361(11) 0.0188(9) 0.0000(7) 0.0010(7) -0.0013(7)
C15 0.0196(8) 0.0257(9) 0.0225(9) 0.0011(7) -0.0022(7) -0.0002(7)
C16 0.0174(8) 0.0249(9) 0.0241(9) 0.0032(7) -0.0007(7) -0.0008(7)
C17 0.0211(9) 0.0327(10) 0.0231(9) 0.0052(7) -0.0006(7) 0.0017(7)
C18 0.0223(9) 0.0250(9) 0.0213(9) 0.0034(7) -0.0019(7) 0.0036(7)
C19 0.0249(9) 0.0322(10) 0.0245(10) 0.0101(8) 0.0006(8) 0.0032(8)
C20 0.0321(11) 0.0370(11) 0.0244(10) 0.0110(8) -0.0028(8) 0.0082(9)
C21 0.0250(9) 0.0373(11) 0.0257(10) 0.0033(8) -0.0055(8) 0.0055(8)
C22 0.0234(9) 0.0259(9) 0.0216(9) 0.0009(7) -0.0040(7) -0.0007(7)
C23 0.0240(9) 0.0224(8) 0.0213(8) 0.0045(6) -0.0036(7) 0.0001(7)
C24 0.0249(9) 0.0374(11) 0.0266(10) 0.0028(8) -0.0063(8) -0.0078(8)
C1 0.0209(10) 0.0201(10) 0.0233(10) 0.0008(8) -0.0028(8) 0.0016(8)
C2 0.0203(10) 0.0276(11) 0.0244(11) 0.0047(9) -0.0015(8) 0.0044(8)
C3 0.0238(9) 0.0352(11) 0.0261(10) 0.0103(8) -0.0007(8) 0.0063(8)
C25 0.0213(9) 0.0296(10) 0.0290(10) 0.0049(8) 0.0006(7) -0.0012(7)
C26 0.0220(10) 0.0163(9) 0.0249(11) 0.0049(7) -0.0042(8) -0.0011(7)
C27 0.0271(11) 0.0178(9) 0.0258(11) 0.0038(8) -0.0031(9) -0.0045(8)
C28 0.0227(10) 0.0256(11) 0.0243(11) 0.0048(8) -0.0032(8) -0.0054(8)
C29 0.0280(12) 0.0315(14) 0.0278(12) 0.0062(10) -0.0075(10) -0.0065(10)
C30 0.0232(13) 0.047(2) 0.042(2) 0.0026(13) -0.0088(12) -0.0010(11)
C31 0.0219(13) 0.068(3) 0.0329(16) -0.0035(15) 0.0029(11) -0.0003(15)
C32 0.0289(15) 0.077(3) 0.0217(14) 0.0029(13) -0.0020(11) -0.0050(15)
C33 0.0256(12) 0.0536(18) 0.0269(13) 0.0118(12) -0.0076(10) -0.0078(11)
C34 0.0229(10) 0.0236(11) 0.0223(11) 0.0011(8) -0.0002(8) 0.0027(8)
C3A 0.0238(9) 0.0352(11) 0.0261(10) 0.0103(8) -0.0007(8) 0.0063(8)
C25A 0.0213(9) 0.0296(10) 0.0290(10) 0.0049(8) 0.0006(7) -0.0012(7)
C35 0.0168(16) 0.026(2) 0.0237(18) -0.0048(17) 0.0046(11) -0.0035(16)
C36 0.0175(15) 0.071(3) 0.0288(19) 0.0051(19) -0.0003(14) -0.0021(17)
C37 0.0279(18) 0.046(2) 0.035(2) 0.0114(17) 0.0056(15) -0.0066(16)
C38 0.0304(19) 0.048(2) 0.038(2) -0.0163(18) 0.0063(16) -0.0084(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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C27 1.512(2) . ?
N1 C34A 1.514(4) . ?
N1 C34 1.515(2) . ?
N1 C26 1.521(2) . ?
N1 C27A 1.521(4) . ?
N1 C1A 1.526(4) . ?
N1 C26A 1.532(4) . ?
N1 C1 1.533(2) . ?
N2 C10A 1.285(18) . ?
N2 C10 1.371(3) . ?
N2 C8 1.413(2) . ?
N2 H2 0.74(3) . ?
N3 C17 1.359(3) . ?
N3 C18 1.419(3) . ?
N3 H3 0.77(3) . ?
O1 C2 1.420(3) . ?
O1 C3 1.423(3) . ?
O3 C10 1.240(3) . ?
O1A C2A 1.434(17) . ?
O3A C10A 1.215(19) . ?
O2 C24 1.414(3) . ?
O2 C25 1.436(2) . ?
O4 C17 1.226(3) . ?
C4 C9 1.383(3) . ?
C4 C5 1.397(3) . ?
C4 C3 1.508(3) . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.399(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.402(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.502(3) . ?
C10A C11 1.583(18) . ?
C11 C16 1.397(3) . ?
C11 C12 1.398(3) . ?
C12 C13 1.392(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.402(3) . ?
C13 C35A 1.529(8) . ?
C13 C35 1.556(4) . ?
C14 C15 1.397(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C17 1.506(3) . ?
C16 H16A 0.9500 . ?
C18 C19 1.392(3) . ?
C18 C23 1.395(3) . ?
C19 C20 1.391(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.393(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(3) . ?
C22 C24 1.506(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C1 C2 1.523(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 C26 1.549(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.515(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C1A C2A 1.545(19) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.507(14) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A H29B 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30B 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31B 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32B 0.9500 . ?
C33A H33B 0.9500 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 C36 1.505(6) . ?
C35 C37 1.526(7) . ?
C35 C38 1.555(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C35A C36A 1.494(10) . ?
C35A C37A 1.548(9) . ?
C35A C38A 1.556(10) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?

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
C27 N1 C34A 149.1(7) . . ?
C27 N1 C34 109.21(16) . . ?
C34A N1 C34 40.6(7) . . ?
C27 N1 C26 112.26(16) . . ?
C34A N1 C26 89.9(7) . . ?
C34 N1 C26 110.45(16) . . ?
C27 N1 C27A 88.2(5) . . ?
C34A N1 C27A 122.2(9) . . ?
C34 N1 C27A 162.5(5) . . ?
C26 N1 C27A 59.9(5) . . ?
C27 N1 C1A 41.9(5) . . ?
C34A N1 C1A 113.7(9) . . ?
C34 N1 C1A 83.9(5) . . ?
C26 N1 C1A 154.2(5) . . ?
C27A N1 C1A 110.9(7) . . ?
C27 N1 C26A 65.8(5) . . ?
C34A N1 C26A 107.3(9) . . ?
C34 N1 C26A 83.4(6) . . ?
C26 N1 C26A 66.9(5) . . ?
C27A N1 C26A 103.8(8) . . ?
C1A N1 C26A 94.7(7) . . ?
C27 N1 C1 112.04(16) . . ?
C34A N1 C1 80.6(7) . . ?
C34 N1 C1 107.93(16) . . ?
C26 N1 C1 104.82(15) . . ?
C27A N1 C1 64.3(5) . . ?
C1A N1 C1 90.1(5) . . ?
C26A N1 C1 168.1(6) . . ?
C10A N2 C10 19.6(7) . . ?
C10A N2 C8 128.7(8) . . ?
C10 N2 C8 127.46(18) . . ?
C10A N2 H2 111(2) . . ?
C10 N2 H2 114(2) . . ?
C8 N2 H2 118(2) . . ?
C17 N3 C18 126.23(18) . . ?
C17 N3 H3 120(2) . . ?
C18 N3 H3 114(2) . . ?
C2 O1 C3 109.96(17) . . ?
C24 O2 C25 112.46(17) . . ?
C9 C4 C5 119.84(18) . . ?
C9 C4 C3 121.82(17) . . ?
C5 C4 C3 118.31(18) . . ?
C6 C5 C4 119.65(19) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 121.13(18) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C6 C7 C8 118.99(18) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C7 C8 C9 119.86(18) . . ?
C7 C8 N2 123.24(17) . . ?
C9 C8 N2 116.86(16) . . ?
C4 C9 C8 120.43(17) . . ?
C4 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
O3 C10 N2 123.4(2) . . ?
O3 C10 C11 120.4(2) . . ?
N2 C10 C11 116.1(2) . . ?
O3A C10A N2 125.8(15) . . ?
O3A C10A C11 117.0(13) . . ?
N2 C10A C11 116.1(12) . . ?
C16 C11 C12 119.72(18) . . ?
C16 C11 C10 122.98(18) . . ?
C12 C11 C10 117.24(18) . . ?
C16 C11 C10A 121.0(6) . . ?
C12 C11 C10A 117.2(6) . . ?
C10 C11 C10A 16.9(6) . . ?
C13 C12 C11 121.89(18) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 117.38(18) . . ?
C12 C13 C35A 116.1(3) . . ?
C14 C13 C35A 125.7(3) . . ?
C12 C13 C35 124.0(2) . . ?
C14 C13 C35 118.4(3) . . ?
C35A C13 C35 14.7(3) . . ?
C15 C14 C13 121.70(19) . . ?
C15 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C16 C15 C14 119.75(18) . . ?
C16 C15 C17 122.54(17) . . ?
C14 C15 C17 117.63(18) . . ?
C15 C16 C11 119.51(17) . . ?
C15 C16 H16A 120.2 . . ?
C11 C16 H16A 120.2 . . ?
O4 C17 N3 123.61(19) . . ?
O4 C17 C15 121.07(18) . . ?
N3 C17 C15 115.29(18) . . ?
C19 C18 C23 119.88(18) . . ?
C19 C18 N3 123.40(19) . . ?
C23 C18 N3 116.72(17) . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C21 C20 C19 120.63(19) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 120.31(19) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 118.99(19) . . ?
C23 C22 C24 118.95(18) . . ?
C21 C22 C24 122.06(19) . . ?
C22 C23 C18 120.81(18) . . ?
C22 C23 H23A 119.6 . . ?
C18 C23 H23A 119.6 . . ?
O2 C24 C22 108.21(17) . . ?
O2 C24 H24A 110.1 . . ?
C22 C24 H24A 110.1 . . ?
O2 C24 H24B 110.1 . . ?
C22 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C2 C1 N1 116.77(18) . . ?
C2 C1 H1A 108.1 . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
N1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
O1 C2 C1 110.04(19) . . ?
O1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O1 C3 C4 110.40(17) . . ?
O1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
O1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O2 C25 C26 107.23(18) . . ?
O2 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O2 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
N1 C26 C25 113.82(17) . . ?
N1 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
N1 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
N1 C27 C28 114.63(17) . . ?
N1 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N1 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C27 119.09(14) . . ?
C33 C28 C27 120.91(14) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C28 C33 H33A 120.0 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
N1 C1A C2A 109.2(9) . . ?
N1 C1A H1AA 109.8 . . ?
C2A C1A H1AA 109.8 . . ?
N1 C1A H1AB 109.8 . . ?
C2A C1A H1AB 109.8 . . ?
H1AA C1A H1AB 108.3 . . ?
O1A C2A C1A 107.4(11) . . ?
O1A C2A H2AA 110.2 . . ?
C1A C2A H2AA 110.2 . . ?
O1A C2A H2AB 110.2 . . ?
C1A C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?
N1 C26A H26C 109.8 . . ?
N1 C26A H26D 109.8 . . ?
H26C C26A H26D 108.3 . . ?
C28A C27A N1 120.7(9) . . ?
C28A C27A H27C 107.2 . . ?
N1 C27A H27C 107.2 . . ?
C28A C27A H27D 107.2 . . ?
N1 C27A H27D 107.2 . . ?
H27C C27A H27D 106.8 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A C27A 119.8(8) . . ?
C33A C28A C27A 120.1(8) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29B 120.0 . . ?
C28A C29A H29B 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30B 120.0 . . ?
C29A C30A H30B 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31B 120.0 . . ?
C32A C31A H31B 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32B 120.0 . . ?
C31A C32A H32B 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33B 120.0 . . ?
C28A C33A H33B 120.0 . . ?
N1 C34A H34D 109.5 . . ?
N1 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
N1 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C36 C35 C37 108.6(4) . . ?
C36 C35 C38 108.9(4) . . ?
C37 C35 C38 108.1(4) . . ?
C36 C35 C13 111.6(3) . . ?
C37 C35 C13 114.7(4) . . ?
C38 C35 C13 104.7(3) . . ?
C36A C35A C13 112.3(6) . . ?
C36A C35A C37A 108.5(6) . . ?
C13 C35A C37A 115.4(5) . . ?
C36A C35A C38A 109.1(6) . . ?
C13 C35A C38A 104.2(5) . . ?
C37A C35A C38A 107.1(6) . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35A C38A H38D 109.5 . . ?
C35A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C35A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?

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
N2 H2 Br1 0.74(3) 2.73(3) 3.4357(16) 160(3) .
N2 H2 Br1A 0.74(3) 2.82(3) 3.553(11) 167(3) .
N2 H2 Br1B 0.74(3) 2.80(3) 3.446(12) 147(3) .
N3 H3 Br1 0.77(3) 2.61(3) 3.3719(19) 169(3) .
N3 H3 Br1A 0.77(3) 2.24(3) 2.971(13) 159(3) .
N3 H3 Br1B 0.77(3) 3.06(3) 3.813(15) 166(3) .

_vrf_PLAT432_bcn149a             
;
PROBLEM: Short Inter X...Y Contact Br1B .. C25 .. 3.04 Ang.
RESPONSE: This short contact arises from the obvious disorder in the Br
position. The Br position is not well defined and as a result this close
contact occurs.
;
# end Validation Reply Form

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        31.59
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.078