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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_comp_1a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            peptide
_chemical_melting_point          497
_chemical_formula_moiety         'C35 H38 Br N5 O6, 0.25(H2O)'
_chemical_formula_sum            'C35 H38 Br N5 O6.25'
_chemical_formula_weight         708.61
_chemical_absolute_configuration rmad

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           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   14.1444(14)
_cell_length_b                   15.9217(16)
_cell_length_c                   16.0940(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.638(2)
_cell_angle_gamma                90.00
_cell_volume                     3345.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7349
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.94

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_process_details   'Bruker Sadabs'

_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  'CCD Area Detector'
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_method       'Phi and Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16915
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11007
_reflns_number_gt                10069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2003)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'

_refine_special_details          
; 
 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^)+(0.0288P)^2^+0.0000P] 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    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   0.012(5)
_refine_ls_number_reflns         11007
_refine_ls_number_parameters     862
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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 0.10669(3) 0.55247(3) -0.30515(3) 0.03959(12) Uani 1 1 d . . .
O1 O 0.66200(17) 0.37590(15) 0.35310(16) 0.0255(5) Uani 1 1 d . . .
O2 O 0.38945(17) 0.33063(15) 0.17087(15) 0.0264(5) Uani 1 1 d . . .
O3 O 0.49063(18) 0.60515(15) 0.31966(15) 0.0278(5) Uani 1 1 d . . .
O4 O 0.56546(17) 0.83753(16) 0.11506(15) 0.0304(6) Uani 1 1 d . . .
O5 O 0.55028(16) 0.65867(15) 0.04697(14) 0.0235(5) Uani 1 1 d . . .
O6 O 0.68396(17) 0.44614(16) 0.48348(16) 0.0287(6) Uani 1 1 d . . .
N1 N 0.53167(19) 0.39437(17) 0.40085(18) 0.0197(6) Uani 1 1 d . . .
N2 N 0.4140(2) 0.46208(17) 0.23315(18) 0.0213(6) Uani 1 1 d . . .
H2N H 0.4466 0.4887 0.2841 0.026 Uiso 1 1 calc R . .
N3 N 0.5296(2) 0.69634(17) 0.22851(19) 0.0241(6) Uani 1 1 d . . .
H3N H 0.5126 0.7117 0.1721 0.029 Uiso 1 1 calc R . .
N4 N 0.70539(18) 0.76418(17) 0.12855(18) 0.0189(6) Uani 1 1 d . . .
N5 N 0.52598(18) 0.70357(16) -0.09443(17) 0.0182(6) Uani 1 1 d . . .
H5N H 0.5550 0.7318 -0.1253 0.022 Uiso 1 1 calc R . .
C1 C 0.6302(2) 0.4028(2) 0.4083(2) 0.0221(8) Uani 1 1 d . . .
C2 C 0.4601(2) 0.3405(2) 0.3315(2) 0.0205(7) Uani 1 1 d . . .
H2 H 0.4918 0.2843 0.3316 0.025 Uiso 1 1 calc R . .
C3 C 0.3703(2) 0.3320(2) 0.3627(2) 0.0240(8) Uani 1 1 d . . .
H3A H 0.3039 0.3305 0.3105 0.029 Uiso 1 1 calc R . .
H3B H 0.3772 0.2803 0.3988 0.029 Uiso 1 1 calc R . .
C4 C 0.3785(2) 0.4104(2) 0.4199(2) 0.0254(8) Uani 1 1 d . . .
H4A H 0.3480 0.4598 0.3816 0.030 Uiso 1 1 calc R . .
H4B H 0.3442 0.4018 0.4625 0.030 Uiso 1 1 calc R . .
C5 C 0.4924(3) 0.4209(2) 0.4691(2) 0.0269(8) Uani 1 1 d . . .
H5A H 0.5105 0.4800 0.4873 0.032 Uiso 1 1 calc R . .
H5B H 0.5189 0.3846 0.5231 0.032 Uiso 1 1 calc R . .
C6 C 0.4200(2) 0.3777(2) 0.2373(2) 0.0203(7) Uani 1 1 d . . .
C7 C 0.3619(2) 0.5136(2) 0.1575(2) 0.0206(7) Uani 1 1 d . . .
C8 C 0.3904(2) 0.5990(2) 0.1621(2) 0.0219(7) Uani 1 1 d . . .
C9 C 0.3331(2) 0.6515(2) 0.0907(2) 0.0260(7) Uani 1 1 d . . .
H9 H 0.3507 0.7093 0.0928 0.031 Uiso 1 1 calc R . .
C10 C 0.2519(2) 0.6214(2) 0.0175(2) 0.0296(9) Uani 1 1 d . . .
H10 H 0.2133 0.6584 -0.0297 0.036 Uiso 1 1 calc R . .
C11 C 0.2268(2) 0.5376(2) 0.0130(2) 0.0267(8) Uani 1 1 d . . .
H11 H 0.1715 0.5167 -0.0381 0.032 Uiso 1 1 calc R . .
C12 C 0.2812(2) 0.4830(2) 0.0822(2) 0.0231(7) Uani 1 1 d . . .
H12 H 0.2636 0.4251 0.0783 0.028 Uiso 1 1 calc R . .
C13 C 0.4741(2) 0.6328(2) 0.2440(2) 0.0210(7) Uani 1 1 d . . .
C14 C 0.6117(2) 0.7404(2) 0.2936(2) 0.0216(7) Uani 1 1 d . . .
C15 C 0.6724(2) 0.7914(2) 0.2626(2) 0.0189(7) Uani 1 1 d . . .
C16 C 0.7565(2) 0.8337(2) 0.3238(2) 0.0240(7) Uani 1 1 d . . .
H16 H 0.7985 0.8669 0.3027 0.029 Uiso 1 1 calc R . .
C17 C 0.7795(3) 0.8275(2) 0.4153(2) 0.0273(8) Uani 1 1 d . . .
H17 H 0.8362 0.8573 0.4569 0.033 Uiso 1 1 calc R . .
C18 C 0.7198(3) 0.7780(2) 0.4454(2) 0.0276(8) Uani 1 1 d . . .
H18 H 0.7369 0.7727 0.5083 0.033 Uiso 1 1 calc R . .
C19 C 0.6350(3) 0.7355(2) 0.3860(2) 0.0252(8) Uani 1 1 d . . .
H19 H 0.5931 0.7033 0.4081 0.030 Uiso 1 1 calc R . .
C20 C 0.6452(2) 0.8005(2) 0.1636(2) 0.0189(7) Uani 1 1 d . . .
C21 C 0.6733(2) 0.7561(2) 0.0314(2) 0.0193(7) Uani 1 1 d . . .
H21 H 0.6587 0.8127 0.0022 0.023 Uiso 1 1 calc R . .
C22 C 0.7676(2) 0.7168(2) 0.0212(2) 0.0241(8) Uani 1 1 d . . .
H22A H 0.7474 0.6822 -0.0340 0.029 Uiso 1 1 calc R . .
H22B H 0.8163 0.7607 0.0192 0.029 Uiso 1 1 calc R . .
C23 C 0.8142(2) 0.6626(2) 0.1054(2) 0.0251(8) Uani 1 1 d . . .
H23A H 0.8888 0.6556 0.1217 0.030 Uiso 1 1 calc R . .
H23B H 0.7818 0.6064 0.0953 0.030 Uiso 1 1 calc R . .
C24 C 0.7937(3) 0.7093(3) 0.1798(2) 0.0325(9) Uani 1 1 d . . .
H24A H 0.7758 0.6697 0.2190 0.039 Uiso 1 1 calc R . .
H24B H 0.8539 0.7430 0.2173 0.039 Uiso 1 1 calc R . .
C25 C 0.5770(2) 0.7008(2) -0.0041(2) 0.0177(7) Uani 1 1 d . . .
C26 C 0.4302(2) 0.66526(19) -0.1442(2) 0.0178(7) Uani 1 1 d . . .
C27 C 0.3981(2) 0.5923(2) -0.1147(2) 0.0231(7) Uani 1 1 d . . .
H27 H 0.4413 0.5662 -0.0602 0.028 Uiso 1 1 calc R . .
C28 C 0.3033(2) 0.5580(2) -0.1648(2) 0.0245(7) Uani 1 1 d . . .
H28 H 0.2817 0.5077 -0.1457 0.029 Uiso 1 1 calc R . .
C29 C 0.2405(2) 0.5974(2) -0.2430(2) 0.0251(8) Uani 1 1 d . . .
C30 C 0.2717(2) 0.6684(2) -0.2743(2) 0.0248(8) Uani 1 1 d . . .
H30 H 0.2285 0.6936 -0.3294 0.030 Uiso 1 1 calc R . .
C31 C 0.3669(2) 0.7028(2) -0.2243(2) 0.0219(7) Uani 1 1 d . . .
H31 H 0.3889 0.7522 -0.2448 0.026 Uiso 1 1 calc R . .
C32 C 0.7838(2) 0.4842(2) 0.4968(2) 0.0286(8) Uani 1 1 d . . .
C33 C 0.7732(3) 0.5383(2) 0.4159(3) 0.0343(9) Uani 1 1 d . . .
H33A H 0.7674 0.5021 0.3649 0.051 Uiso 1 1 calc R . .
H33B H 0.8336 0.5743 0.4308 0.051 Uiso 1 1 calc R . .
H33C H 0.7117 0.5733 0.3998 0.051 Uiso 1 1 calc R . .
C34 C 0.8028(3) 0.5382(3) 0.5789(3) 0.0430(10) Uani 1 1 d . . .
H34A H 0.7474 0.5793 0.5658 0.065 Uiso 1 1 calc R . .
H34B H 0.8682 0.5677 0.5947 0.065 Uiso 1 1 calc R . .
H34C H 0.8052 0.5026 0.6293 0.065 Uiso 1 1 calc R . .
C35 C 0.8645(3) 0.4170(3) 0.5140(3) 0.0548(13) Uani 1 1 d . . .
H35A H 0.8643 0.3803 0.5628 0.082 Uiso 1 1 calc R . .
H35B H 0.9320 0.4433 0.5311 0.082 Uiso 1 1 calc R . .
H35C H 0.8497 0.3836 0.4592 0.082 Uiso 1 1 calc R . .
Br1' Br 0.47200(3) 0.64630(2) -0.47064(2) 0.03100(10) Uani 1 1 d . . .
O1' O 1.01907(17) 0.76058(15) 0.28963(17) 0.0309(6) Uani 1 1 d . . .
O2' O 0.99477(17) 0.85192(14) 0.06638(16) 0.0265(5) Uani 1 1 d . . .
O3' O 1.10678(15) 0.56713(14) 0.17115(14) 0.0229(5) Uani 1 1 d . . .
O4' O 0.82154(16) 0.33164(15) 0.02248(15) 0.0263(5) Uani 1 1 d . . .
O5' O 0.72872(16) 0.50565(14) -0.02109(15) 0.0246(5) Uani 1 1 d . . .
O6' O 1.15451(16) 0.68219(15) 0.37903(15) 0.0249(5) Uani 1 1 d . . .
N1' N 1.1711(2) 0.76649(17) 0.27538(19) 0.0234(6) Uani 1 1 d . . .
N2' N 1.06263(19) 0.71976(17) 0.09795(18) 0.0216(6) Uani 1 1 d . . .
H2'N H 1.1066 0.6895 0.1415 0.026 Uiso 1 1 calc R . .
N3' N 0.9855(2) 0.46786(16) 0.10490(18) 0.0210(6) Uani 1 1 d . . .
H3'N H 0.9368 0.4530 0.0536 0.025 Uiso 1 1 calc R . .
N4' N 0.74296(18) 0.38826(16) 0.10753(17) 0.0173(6) Uani 1 1 d . . .
N5' N 0.57923(19) 0.45050(17) -0.12173(18) 0.0199(6) Uani 1 1 d . . .
H5'N H 0.5341 0.4107 -0.1269 0.024 Uiso 1 1 calc R . .
C1' C 1.1073(2) 0.7379(2) 0.3136(2) 0.0225(8) Uani 1 1 d . . .
C2' C 1.1359(3) 0.8318(2) 0.2063(2) 0.0259(8) Uani 1 1 d . . .
H2' H 1.1082 0.8803 0.2293 0.031 Uiso 1 1 calc R . .
C3' C 1.2355(3) 0.8584(3) 0.1951(3) 0.0380(10) Uani 1 1 d . . .
H3'A H 1.2415 0.8296 0.1429 0.046 Uiso 1 1 calc R . .
H3'B H 1.2364 0.9198 0.1860 0.046 Uiso 1 1 calc R . .
C4' C 1.3206(3) 0.8330(3) 0.2802(3) 0.0539(13) Uani 1 1 d . . .
H4'A H 1.3357 0.8781 0.3259 0.065 Uiso 1 1 calc R . .
H4'B H 1.3834 0.8207 0.2692 0.065 Uiso 1 1 calc R . .
C5' C 1.2824(2) 0.7550(2) 0.3110(3) 0.0294(8) Uani 1 1 d . . .
H5'B H 1.3011 0.7038 0.2860 0.035 Uiso 1 1 calc R . .
H5'A H 1.3109 0.7511 0.3775 0.035 Uiso 1 1 calc R . .
C6' C 1.0556(2) 0.8020(2) 0.1165(2) 0.0216(7) Uani 1 1 d . . .
C7' C 1.0073(2) 0.6771(2) 0.0165(2) 0.0181(7) Uani 1 1 d . . .
C8' C 0.9947(2) 0.5893(2) 0.0173(2) 0.0181(7) Uani 1 1 d . . .
C9' C 0.9451(2) 0.5474(2) -0.0648(2) 0.0212(7) Uani 1 1 d . . .
H9' H 0.9380 0.4881 -0.0651 0.025 Uiso 1 1 calc R . .
C10' C 0.9064(3) 0.5912(2) -0.1455(2) 0.0244(8) Uani 1 1 d . . .
H10' H 0.8733 0.5622 -0.2007 0.029 Uiso 1 1 calc R . .
C11' C 0.9166(2) 0.6780(2) -0.1446(2) 0.0239(8) Uani 1 1 d . . .
H11' H 0.8890 0.7084 -0.1995 0.029 Uiso 1 1 calc R . .
C12' C 0.9666(2) 0.7206(2) -0.0648(2) 0.0230(8) Uani 1 1 d . . .
H12' H 0.9733 0.7800 -0.0654 0.028 Uiso 1 1 calc R . .
C13' C 1.0353(2) 0.5414(2) 0.1045(2) 0.0175(7) Uani 1 1 d . . .
C14' C 1.0035(2) 0.4134(2) 0.1782(2) 0.0182(7) Uani 1 1 d . . .
C15' C 0.9248(2) 0.3597(2) 0.1769(2) 0.0180(7) Uani 1 1 d . . .
C16' C 0.9378(3) 0.3063(2) 0.2490(2) 0.0229(8) Uani 1 1 d . . .
H16' H 0.8836 0.2700 0.2469 0.027 Uiso 1 1 calc R . .
C17' C 1.0284(2) 0.3057(2) 0.3232(2) 0.0252(8) Uani 1 1 d . . .
H17' H 1.0368 0.2699 0.3727 0.030 Uiso 1 1 calc R . .
C18' C 1.1077(2) 0.3581(2) 0.3248(2) 0.0246(8) Uani 1 1 d . . .
H18' H 1.1703 0.3580 0.3761 0.030 Uiso 1 1 calc R . .
C19' C 1.0967(2) 0.4105(2) 0.2529(2) 0.0218(7) Uani 1 1 d . . .
H19' H 1.1524 0.4446 0.2543 0.026 Uiso 1 1 calc R . .
C20' C 0.8251(2) 0.3584(2) 0.0958(2) 0.0187(7) Uani 1 1 d . . .
C21' C 0.6457(2) 0.3954(2) 0.0300(2) 0.0181(7) Uani 1 1 d . . .
H21' H 0.6238 0.3389 0.0019 0.022 Uiso 1 1 calc R . .
C22' C 0.5721(2) 0.4256(2) 0.0741(2) 0.0232(8) Uani 1 1 d . . .
H22C H 0.5155 0.4594 0.0314 0.028 Uiso 1 1 calc R . .
H22D H 0.5428 0.3773 0.0949 0.028 Uiso 1 1 calc R . .
C23' C 0.6398(2) 0.4787(2) 0.1532(2) 0.0218(7) Uani 1 1 d . . .
H23C H 0.6105 0.4828 0.1999 0.026 Uiso 1 1 calc R . .
H23D H 0.6487 0.5359 0.1333 0.026 Uiso 1 1 calc R . .
C24' C 0.7416(2) 0.4310(2) 0.1886(2) 0.0226(7) Uani 1 1 d . . .
H24D H 0.8002 0.4701 0.2140 0.027 Uiso 1 1 calc R . .
H24C H 0.7437 0.3898 0.2354 0.027 Uiso 1 1 calc R . .
C25' C 0.6572(2) 0.45707(19) -0.0399(2) 0.0171(7) Uani 1 1 d . . .
C26' C 0.5612(2) 0.4991(2) -0.1994(2) 0.0188(7) Uani 1 1 d . . .
C27' C 0.6267(2) 0.5607(2) -0.2081(2) 0.0191(7) Uani 1 1 d . . .
H27' H 0.6892 0.5726 -0.1590 0.023 Uiso 1 1 calc R . .
C28' C 0.6007(2) 0.6048(2) -0.2883(2) 0.0200(7) Uani 1 1 d . . .
H28' H 0.6454 0.6468 -0.2944 0.024 Uiso 1 1 calc R . .
C29' C 0.5094(2) 0.5871(2) -0.3595(2) 0.0205(7) Uani 1 1 d . . .
C30' C 0.4444(2) 0.5259(2) -0.3523(2) 0.0212(7) Uani 1 1 d . . .
H30' H 0.3825 0.5137 -0.4018 0.025 Uiso 1 1 calc R . .
C31' C 0.4699(2) 0.4826(2) -0.2729(2) 0.0207(7) Uani 1 1 d . . .
H31' H 0.4247 0.4406 -0.2677 0.025 Uiso 1 1 calc R . .
C32' C 1.0949(2) 0.6343(2) 0.4208(2) 0.0240(8) Uani 1 1 d . . .
C33' C 1.0101(3) 0.5853(2) 0.3495(2) 0.0298(8) Uani 1 1 d . . .
H33F H 0.9531 0.6231 0.3172 0.045 Uiso 1 1 calc R . .
H33D H 0.9860 0.5405 0.3783 0.045 Uiso 1 1 calc R . .
H33E H 1.0364 0.5605 0.3069 0.045 Uiso 1 1 calc R . .
C34' C 1.1758(3) 0.5752(2) 0.4825(2) 0.0306(8) Uani 1 1 d . . .
H34D H 1.1991 0.5374 0.4463 0.046 Uiso 1 1 calc R . .
H34E H 1.1465 0.5422 0.5181 0.046 Uiso 1 1 calc R . .
H34F H 1.2339 0.6080 0.5229 0.046 Uiso 1 1 calc R . .
C35' C 1.0545(3) 0.6923(2) 0.4738(3) 0.0304(8) Uani 1 1 d . . .
H35D H 1.1102 0.7282 0.5128 0.046 Uiso 1 1 calc R . .
H35E H 1.0274 0.6590 0.5108 0.046 Uiso 1 1 calc R . .
H35F H 0.9998 0.7274 0.4322 0.046 Uiso 1 1 calc R . .
O7 O 0.8833(9) 0.8983(8) 0.1697(9) 0.057(3) Uani 0.25 1 d P . .

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 0.02126(17) 0.0591(3) 0.0357(2) -0.0155(2) 0.00800(16) -0.01258(18)
O1 0.0260(12) 0.0265(13) 0.0267(14) -0.0062(11) 0.0130(11) -0.0034(10)
O2 0.0276(12) 0.0278(13) 0.0215(13) -0.0088(11) 0.0068(10) 0.0006(11)
O3 0.0409(14) 0.0264(13) 0.0166(13) -0.0017(10) 0.0114(11) -0.0078(11)
O4 0.0329(13) 0.0376(15) 0.0207(13) 0.0055(11) 0.0104(11) 0.0211(12)
O5 0.0241(11) 0.0283(14) 0.0175(12) 0.0014(11) 0.0073(10) -0.0054(11)
O6 0.0275(13) 0.0372(14) 0.0199(13) -0.0053(11) 0.0075(11) -0.0114(11)
N1 0.0209(13) 0.0220(15) 0.0166(15) -0.0035(12) 0.0077(12) -0.0022(12)
N2 0.0241(14) 0.0180(15) 0.0218(16) -0.0049(12) 0.0087(12) -0.0023(12)
N3 0.0289(15) 0.0255(16) 0.0170(15) 0.0026(12) 0.0077(13) -0.0042(13)
N4 0.0143(13) 0.0241(15) 0.0173(14) -0.0013(11) 0.0050(11) 0.0002(11)
N5 0.0169(13) 0.0213(14) 0.0176(15) 0.0026(11) 0.0079(11) -0.0018(11)
C1 0.0238(18) 0.0192(17) 0.0209(19) 0.0028(14) 0.0060(15) -0.0025(14)
C2 0.0202(16) 0.0178(17) 0.0229(18) -0.0027(14) 0.0079(14) -0.0022(14)
C3 0.0233(17) 0.0207(18) 0.031(2) -0.0010(15) 0.0137(15) -0.0016(15)
C4 0.0281(18) 0.0263(19) 0.027(2) -0.0009(15) 0.0170(16) 0.0004(15)
C5 0.0315(18) 0.031(2) 0.0222(19) -0.0075(15) 0.0142(16) -0.0048(16)
C6 0.0170(15) 0.0226(18) 0.0229(19) -0.0030(15) 0.0097(14) 0.0000(14)
C7 0.0183(16) 0.0274(19) 0.0181(18) 0.0026(14) 0.0090(14) 0.0041(14)
C8 0.0212(16) 0.0280(19) 0.0207(18) 0.0003(15) 0.0126(15) 0.0018(15)
C9 0.0255(17) 0.0252(18) 0.0306(19) 0.0060(17) 0.0144(15) 0.0045(16)
C10 0.0220(17) 0.037(2) 0.030(2) 0.0087(16) 0.0104(16) 0.0081(16)
C11 0.0174(15) 0.041(2) 0.0215(18) -0.0024(16) 0.0073(14) 0.0022(16)
C12 0.0196(16) 0.0287(19) 0.0225(19) -0.0044(15) 0.0098(15) 0.0006(14)
C13 0.0245(16) 0.0181(18) 0.0238(18) -0.0009(14) 0.0130(15) 0.0015(14)
C14 0.0231(17) 0.0169(17) 0.0240(19) -0.0028(14) 0.0081(15) 0.0037(14)
C15 0.0205(16) 0.0189(17) 0.0181(17) -0.0003(13) 0.0084(14) 0.0069(14)
C16 0.0257(17) 0.0234(19) 0.0244(19) -0.0043(15) 0.0111(15) -0.0002(15)
C17 0.0287(18) 0.027(2) 0.0205(19) -0.0081(15) 0.0037(15) -0.0010(16)
C18 0.041(2) 0.0259(19) 0.0142(18) -0.0035(14) 0.0087(16) 0.0024(16)
C19 0.0351(19) 0.0238(19) 0.0198(18) -0.0005(14) 0.0139(16) 0.0004(16)
C20 0.0203(17) 0.0153(17) 0.0222(19) -0.0010(14) 0.0094(15) 0.0000(14)
C21 0.0177(15) 0.0222(18) 0.0190(17) -0.0012(14) 0.0080(14) -0.0018(14)
C22 0.0174(16) 0.031(2) 0.0264(19) -0.0081(16) 0.0113(15) -0.0030(15)
C23 0.0168(15) 0.031(2) 0.0266(19) -0.0057(15) 0.0076(14) 0.0023(14)
C24 0.0207(17) 0.045(2) 0.028(2) -0.0053(17) 0.0052(16) 0.0160(17)
C25 0.0153(15) 0.0192(17) 0.0191(18) -0.0021(14) 0.0073(14) 0.0039(13)
C26 0.0171(15) 0.0203(19) 0.0166(16) -0.0044(13) 0.0070(13) -0.0010(13)
C27 0.0239(17) 0.0254(19) 0.0199(18) 0.0013(14) 0.0085(15) -0.0010(15)
C28 0.0267(16) 0.0256(19) 0.0243(18) -0.0031(16) 0.0132(15) -0.0057(16)
C29 0.0169(16) 0.034(2) 0.025(2) -0.0156(16) 0.0090(15) -0.0074(15)
C30 0.0191(16) 0.032(2) 0.0212(18) -0.0032(15) 0.0051(14) 0.0027(14)
C31 0.0252(17) 0.0205(18) 0.0199(18) -0.0013(14) 0.0086(14) 0.0021(14)
C32 0.0184(17) 0.029(2) 0.031(2) -0.0039(16) 0.0011(15) -0.0021(15)
C33 0.0315(18) 0.031(2) 0.042(2) -0.0060(18) 0.0160(17) -0.0064(17)
C34 0.033(2) 0.054(3) 0.034(2) -0.009(2) 0.0046(17) -0.013(2)
C35 0.033(2) 0.045(3) 0.066(3) -0.005(2) -0.004(2) 0.009(2)
Br1' 0.0425(2) 0.02610(18) 0.01909(17) 0.00655(15) 0.00601(15) -0.00420(17)
O1' 0.0195(12) 0.0270(14) 0.0411(16) 0.0067(12) 0.0058(11) 0.0004(11)
O2' 0.0257(12) 0.0207(13) 0.0261(14) 0.0019(11) 0.0021(11) -0.0025(11)
O3' 0.0214(11) 0.0236(13) 0.0199(12) 0.0016(10) 0.0039(10) -0.0033(10)
O4' 0.0251(12) 0.0325(14) 0.0200(13) -0.0037(11) 0.0072(10) 0.0055(11)
O5' 0.0244(12) 0.0267(13) 0.0187(13) 0.0022(10) 0.0037(10) -0.0090(11)
O6' 0.0208(11) 0.0302(13) 0.0233(13) 0.0076(10) 0.0079(10) -0.0006(10)
N1' 0.0221(14) 0.0225(15) 0.0215(16) 0.0042(12) 0.0039(12) -0.0043(12)
N2' 0.0211(13) 0.0202(15) 0.0201(15) 0.0014(12) 0.0042(12) -0.0037(12)
N3' 0.0241(14) 0.0170(14) 0.0164(15) 0.0016(12) 0.0018(12) -0.0020(12)
N4' 0.0163(13) 0.0205(14) 0.0136(14) 0.0007(11) 0.0040(11) 0.0011(11)
N5' 0.0183(13) 0.0196(14) 0.0201(15) 0.0040(12) 0.0056(12) -0.0044(11)
C1' 0.0225(18) 0.0206(18) 0.0181(18) 0.0003(14) 0.0010(15) -0.0026(15)
C2' 0.0302(18) 0.0187(18) 0.0234(19) 0.0041(14) 0.0043(15) -0.0069(15)
C3' 0.034(2) 0.039(2) 0.031(2) 0.0061(18) 0.0018(17) -0.0226(18)
C4' 0.036(2) 0.065(3) 0.063(3) 0.027(3) 0.022(2) 0.005(2)
C5' 0.0215(17) 0.034(2) 0.035(2) 0.0061(17) 0.0124(16) 0.0012(16)
C6' 0.0209(17) 0.0194(18) 0.0240(19) 0.0023(15) 0.0083(15) -0.0067(15)
C7' 0.0157(15) 0.0221(17) 0.0177(17) -0.0009(13) 0.0078(13) -0.0029(13)
C8' 0.0155(15) 0.0211(17) 0.0212(18) 0.0022(14) 0.0107(14) 0.0028(13)
C9' 0.0210(15) 0.0203(17) 0.0222(18) -0.0013(15) 0.0084(14) -0.0006(15)
C10' 0.0249(17) 0.0265(19) 0.0224(19) -0.0018(15) 0.0097(15) -0.0015(15)
C11' 0.0242(16) 0.0290(19) 0.0176(18) 0.0066(14) 0.0071(14) -0.0042(14)
C12' 0.0242(17) 0.0183(18) 0.026(2) 0.0035(15) 0.0093(15) -0.0047(14)
C13' 0.0153(14) 0.0192(17) 0.0194(17) -0.0001(14) 0.0081(13) 0.0028(14)
C14' 0.0215(16) 0.0178(17) 0.0169(17) -0.0012(13) 0.0092(14) 0.0039(13)
C15' 0.0193(15) 0.0165(16) 0.0201(17) -0.0023(13) 0.0096(14) 0.0030(13)
C16' 0.0252(17) 0.0234(19) 0.0219(19) 0.0021(14) 0.0111(15) 0.0004(14)
C17' 0.0274(18) 0.029(2) 0.0191(18) 0.0074(15) 0.0091(15) 0.0044(15)
C18' 0.0230(17) 0.0283(19) 0.0191(18) 0.0005(15) 0.0043(15) 0.0075(15)
C19' 0.0175(15) 0.0204(17) 0.0248(19) 0.0018(14) 0.0052(14) 0.0025(14)
C20' 0.0226(16) 0.0139(16) 0.0192(19) 0.0018(14) 0.0078(14) 0.0017(13)
C21' 0.0164(15) 0.0190(17) 0.0182(17) 0.0025(13) 0.0059(13) -0.0003(13)
C22' 0.0179(16) 0.029(2) 0.0226(19) 0.0078(15) 0.0078(14) 0.0039(14)
C23' 0.0223(17) 0.0244(18) 0.0206(19) 0.0051(15) 0.0105(15) 0.0037(15)
C24' 0.0213(17) 0.0277(19) 0.0187(18) -0.0007(14) 0.0077(15) 0.0012(15)
C25' 0.0171(15) 0.0147(16) 0.0196(17) 0.0007(13) 0.0070(14) 0.0021(13)
C26' 0.0178(15) 0.0219(18) 0.0172(17) 0.0018(13) 0.0072(14) 0.0038(14)
C27' 0.0168(14) 0.0195(17) 0.0206(17) -0.0010(14) 0.0066(13) -0.0031(14)
C28' 0.0226(16) 0.0162(17) 0.0231(19) 0.0006(14) 0.0109(15) 0.0015(14)
C29' 0.0262(17) 0.0212(17) 0.0134(17) 0.0032(13) 0.0069(14) 0.0061(14)
C30' 0.0222(16) 0.0202(18) 0.0173(17) -0.0015(13) 0.0032(14) -0.0021(13)
C31' 0.0192(16) 0.0184(17) 0.0263(19) 0.0024(14) 0.0106(15) -0.0007(13)
C32' 0.0256(17) 0.025(2) 0.0251(18) 0.0026(15) 0.0138(15) 0.0000(15)
C33' 0.0284(18) 0.029(2) 0.035(2) 0.0021(16) 0.0158(17) 0.0006(15)
C34' 0.0336(19) 0.031(2) 0.033(2) 0.0087(16) 0.0190(17) 0.0074(16)
C35' 0.0341(19) 0.028(2) 0.033(2) 0.0032(16) 0.0167(17) 0.0025(16)
O7 0.058(8) 0.045(7) 0.072(10) 0.001(7) 0.031(7) 0.009(6)

_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 C29 1.907(3) . ?
O1 C1 1.218(4) . ?
O2 C6 1.240(4) . ?
O3 C13 1.230(4) . ?
O4 C20 1.246(4) . ?
O5 C25 1.228(4) . ?
O6 C1 1.345(4) . ?
O6 C32 1.475(4) . ?
N1 C1 1.359(4) . ?
N1 C2 1.461(4) . ?
N1 C5 1.471(4) . ?
N2 C6 1.346(4) . ?
N2 C7 1.416(4) . ?
N2 H2N 0.8800 . ?
N3 C13 1.360(4) . ?
N3 C14 1.415(4) . ?
N3 H3N 0.8800 . ?
N4 C20 1.321(4) . ?
N4 C21 1.457(4) . ?
N4 C24 1.487(4) . ?
N5 C25 1.352(4) . ?
N5 C26 1.419(4) . ?
N5 H5N 0.8800 . ?
C2 C6 1.520(5) . ?
C2 C3 1.540(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.529(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.506(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C12 1.395(4) . ?
C7 C8 1.412(5) . ?
C8 C9 1.399(5) . ?
C8 C13 1.492(5) . ?
C9 C10 1.376(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C19 1.395(5) . ?
C14 C15 1.406(5) . ?
C15 C16 1.392(4) . ?
C15 C20 1.496(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C25 1.536(4) . ?
C21 C22 1.537(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.526(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C31 1.390(4) . ?
C26 C27 1.395(5) . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(5) . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C34 1.511(5) . ?
C32 C35 1.511(5) . ?
C32 C33 1.519(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Br1' C29' 1.908(3) . ?
O1' C1' 1.211(4) . ?
O2' C6' 1.220(4) . ?
O3' C13' 1.227(4) . ?
O4' C20' 1.237(4) . ?
O5' C25' 1.215(4) . ?
O6' C1' 1.342(4) . ?
O6' C32' 1.478(4) . ?
N1' C1' 1.352(4) . ?
N1' C2' 1.462(4) . ?
N1' C5' 1.465(4) . ?
N2' C6' 1.355(4) . ?
N2' C7' 1.416(4) . ?
N2' H2'N 0.8800 . ?
N3' C13' 1.368(4) . ?
N3' C14' 1.406(4) . ?
N3' H3'N 0.8800 . ?
N4' C20' 1.335(4) . ?
N4' C21' 1.463(4) . ?
N4' C24' 1.478(4) . ?
N5' C25' 1.358(4) . ?
N5' C26' 1.407(4) . ?
N5' H5'N 0.8800 . ?
C2' C6' 1.530(4) . ?
C2' C3' 1.547(5) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.489(5) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C4' C5' 1.512(6) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' H5'A 0.9900 . ?
C7' C12' 1.394(4) . ?
C7' C8' 1.410(5) . ?
C8' C9' 1.403(4) . ?
C8' C13' 1.502(4) . ?
C9' C10' 1.387(5) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.388(5) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.383(5) . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
C14' C15' 1.397(4) . ?
C14' C19' 1.402(4) . ?
C15' C16' 1.393(5) . ?
C15' C20' 1.509(4) . ?
C16' C17' 1.375(5) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.389(5) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.387(5) . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C21' C22' 1.544(5) . ?
C21' C25' 1.549(4) . ?
C21' H21' 1.0000 . ?
C22' C23' 1.521(5) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.530(4) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24D 0.9900 . ?
C24' H24C 0.9900 . ?
C26' C27' 1.392(4) . ?
C26' C31' 1.400(4) . ?
C27' C28' 1.390(4) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.386(4) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.374(5) . ?
C30' C31' 1.374(4) . ?
C30' H30' 0.9500 . ?
C31' H31' 0.9500 . ?
C32' C35' 1.510(5) . ?
C32' C34' 1.518(5) . ?
C32' C33' 1.518(5) . ?
C33' H33F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 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
C1 O6 C32 121.3(3) . . ?
C1 N1 C2 120.8(3) . . ?
C1 N1 C5 125.1(3) . . ?
C2 N1 C5 112.9(3) . . ?
C6 N2 C7 128.5(3) . . ?
C6 N2 H2N 115.7 . . ?
C7 N2 H2N 115.7 . . ?
C13 N3 C14 126.8(3) . . ?
C13 N3 H3N 116.6 . . ?
C14 N3 H3N 116.6 . . ?
C20 N4 C21 120.7(3) . . ?
C20 N4 C24 124.2(3) . . ?
C21 N4 C24 113.1(3) . . ?
C25 N5 C26 126.3(3) . . ?
C25 N5 H5N 116.9 . . ?
C26 N5 H5N 116.9 . . ?
O1 C1 O6 126.7(3) . . ?
O1 C1 N1 123.7(3) . . ?
O6 C1 N1 109.6(3) . . ?
N1 C2 C6 114.5(3) . . ?
N1 C2 C3 102.7(3) . . ?
C6 C2 C3 108.7(2) . . ?
N1 C2 H2 110.2 . . ?
C6 C2 H2 110.2 . . ?
C3 C2 H2 110.2 . . ?
C4 C3 C2 104.1(3) . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 103.0(3) . . ?
C5 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
C5 C4 H4B 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
N1 C5 C4 102.1(3) . . ?
N1 C5 H5A 111.3 . . ?
C4 C5 H5A 111.3 . . ?
N1 C5 H5B 111.3 . . ?
C4 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
O2 C6 N2 124.5(3) . . ?
O2 C6 C2 119.8(3) . . ?
N2 C6 C2 115.5(3) . . ?
C12 C7 C8 120.2(3) . . ?
C12 C7 N2 121.7(3) . . ?
C8 C7 N2 118.0(3) . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 C13 121.5(3) . . ?
C7 C8 C13 120.4(3) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
O3 C13 N3 123.0(3) . . ?
O3 C13 C8 121.9(3) . . ?
N3 C13 C8 115.1(3) . . ?
C19 C14 C15 119.0(3) . . ?
C19 C14 N3 123.5(3) . . ?
C15 C14 N3 117.6(3) . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 C20 120.4(3) . . ?
C14 C15 C20 119.6(3) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
O4 C20 N4 121.1(3) . . ?
O4 C20 C15 120.8(3) . . ?
N4 C20 C15 118.0(3) . . ?
N4 C21 C25 108.3(3) . . ?
N4 C21 C22 103.0(2) . . ?
C25 C21 C22 114.1(3) . . ?
N4 C21 H21 110.4 . . ?
C25 C21 H21 110.4 . . ?
C22 C21 H21 110.4 . . ?
C23 C22 C21 103.4(3) . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 105.8(3) . . ?
C22 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
N4 C24 C23 102.9(3) . . ?
N4 C24 H24A 111.2 . . ?
C23 C24 H24A 111.2 . . ?
N4 C24 H24B 111.2 . . ?
C23 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
O5 C25 N5 124.3(3) . . ?
O5 C25 C21 121.5(3) . . ?
N5 C25 C21 114.3(3) . . ?
C31 C26 C27 119.7(3) . . ?
C31 C26 N5 118.2(3) . . ?
C27 C26 N5 122.1(3) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 Br1 120.6(3) . . ?
C28 C29 Br1 117.9(3) . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
O6 C32 C34 101.5(3) . . ?
O6 C32 C35 110.4(3) . . ?
C34 C32 C35 112.0(3) . . ?
O6 C32 C33 109.6(3) . . ?
C34 C32 C33 110.7(3) . . ?
C35 C32 C33 112.2(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1' O6' C32' 120.0(2) . . ?
C1' N1' C2' 119.6(3) . . ?
C1' N1' C5' 125.8(3) . . ?
C2' N1' C5' 112.7(3) . . ?
C6' N2' C7' 127.3(3) . . ?
C6' N2' H2'N 116.3 . . ?
C7' N2' H2'N 116.3 . . ?
C13' N3' C14' 127.2(3) . . ?
C13' N3' H3'N 116.4 . . ?
C14' N3' H3'N 116.4 . . ?
C20' N4' C21' 119.4(3) . . ?
C20' N4' C24' 126.7(3) . . ?
C21' N4' C24' 112.9(2) . . ?
C25' N5' C26' 128.4(3) . . ?
C25' N5' H5'N 115.8 . . ?
C26' N5' H5'N 115.8 . . ?
O1' C1' O6' 126.0(3) . . ?
O1' C1' N1' 122.8(3) . . ?
O6' C1' N1' 111.2(3) . . ?
N1' C2' C6' 114.2(3) . . ?
N1' C2' C3' 102.9(3) . . ?
C6' C2' C3' 110.7(3) . . ?
N1' C2' H2' 109.6 . . ?
C6' C2' H2' 109.6 . . ?
C3' C2' H2' 109.6 . . ?
C4' C3' C2' 105.6(3) . . ?
C4' C3' H3'A 110.6 . . ?
C2' C3' H3'A 110.6 . . ?
C4' C3' H3'B 110.6 . . ?
C2' C3' H3'B 110.6 . . ?
H3'A C3' H3'B 108.7 . . ?
C3' C4' C5' 105.1(3) . . ?
C3' C4' H4'A 110.7 . . ?
C5' C4' H4'A 110.7 . . ?
C3' C4' H4'B 110.7 . . ?
C5' C4' H4'B 110.7 . . ?
H4'A C4' H4'B 108.8 . . ?
N1' C5' C4' 103.6(3) . . ?
N1' C5' H5'B 111.0 . . ?
C4' C5' H5'B 111.0 . . ?
N1' C5' H5'A 111.0 . . ?
C4' C5' H5'A 111.0 . . ?
H5'B C5' H5'A 109.0 . . ?
O2' C6' N2' 125.2(3) . . ?
O2' C6' C2' 120.0(3) . . ?
N2' C6' C2' 114.6(3) . . ?
C12' C7' C8' 119.6(3) . . ?
C12' C7' N2' 120.8(3) . . ?
C8' C7' N2' 119.6(3) . . ?
C9' C8' C7' 118.7(3) . . ?
C9' C8' C13' 120.8(3) . . ?
C7' C8' C13' 120.5(3) . . ?
C10' C9' C8' 121.1(3) . . ?
C10' C9' H9' 119.4 . . ?
C8' C9' H9' 119.4 . . ?
C9' C10' C11' 119.3(3) . . ?
C9' C10' H10' 120.4 . . ?
C11' C10' H10' 120.4 . . ?
C12' C11' C10' 120.8(3) . . ?
C12' C11' H11' 119.6 . . ?
C10' C11' H11' 119.6 . . ?
C11' C12' C7' 120.4(3) . . ?
C11' C12' H12' 119.8 . . ?
C7' C12' H12' 119.8 . . ?
O3' C13' N3' 122.2(3) . . ?
O3' C13' C8' 122.5(3) . . ?
N3' C13' C8' 115.2(3) . . ?
C15' C14' C19' 118.3(3) . . ?
C15' C14' N3' 118.6(3) . . ?
C19' C14' N3' 123.1(3) . . ?
C16' C15' C14' 120.8(3) . . ?
C16' C15' C20' 119.5(3) . . ?
C14' C15' C20' 119.7(3) . . ?
C17' C16' C15' 120.5(3) . . ?
C17' C16' H16' 119.8 . . ?
C15' C16' H16' 119.8 . . ?
C16' C17' C18' 119.2(3) . . ?
C16' C17' H17' 120.4 . . ?
C18' C17' H17' 120.4 . . ?
C19' C18' C17' 121.0(3) . . ?
C19' C18' H18' 119.5 . . ?
C17' C18' H18' 119.5 . . ?
C18' C19' C14' 120.1(3) . . ?
C18' C19' H19' 120.0 . . ?
C14' C19' H19' 120.0 . . ?
O4' C20' N4' 122.7(3) . . ?
O4' C20' C15' 120.8(3) . . ?
N4' C20' C15' 116.6(3) . . ?
N4' C21' C22' 102.2(3) . . ?
N4' C21' C25' 109.9(2) . . ?
C22' C21' C25' 114.5(3) . . ?
N4' C21' H21' 110.0 . . ?
C22' C21' H21' 110.0 . . ?
C25' C21' H21' 110.0 . . ?
C23' C22' C21' 103.8(3) . . ?
C23' C22' H22C 111.0 . . ?
C21' C22' H22C 111.0 . . ?
C23' C22' H22D 111.0 . . ?
C21' C22' H22D 111.0 . . ?
H22C C22' H22D 109.0 . . ?
C22' C23' C24' 103.6(3) . . ?
C22' C23' H23C 111.0 . . ?
C24' C23' H23C 111.0 . . ?
C22' C23' H23D 111.0 . . ?
C24' C23' H23D 111.0 . . ?
H23C C23' H23D 109.0 . . ?
N4' C24' C23' 103.3(3) . . ?
N4' C24' H24D 111.1 . . ?
C23' C24' H24D 111.1 . . ?
N4' C24' H24C 111.1 . . ?
C23' C24' H24C 111.1 . . ?
H24D C24' H24C 109.1 . . ?
O5' C25' N5' 125.3(3) . . ?
O5' C25' C21' 122.2(3) . . ?
N5' C25' C21' 112.5(3) . . ?
C27' C26' C31' 118.7(3) . . ?
C27' C26' N5' 125.2(3) . . ?
C31' C26' N5' 116.1(3) . . ?
C28' C27' C26' 120.1(3) . . ?
C28' C27' H27' 120.0 . . ?
C26' C27' H27' 120.0 . . ?
C29' C28' C27' 119.6(3) . . ?
C29' C28' H28' 120.2 . . ?
C27' C28' H28' 120.2 . . ?
C30' C29' C28' 121.1(3) . . ?
C30' C29' Br1' 118.4(2) . . ?
C28' C29' Br1' 120.5(3) . . ?
C31' C30' C29' 119.3(3) . . ?
C31' C30' H30' 120.3 . . ?
C29' C30' H30' 120.3 . . ?
C30' C31' C26' 121.2(3) . . ?
C30' C31' H31' 119.4 . . ?
C26' C31' H31' 119.4 . . ?
O6' C32' C35' 110.3(3) . . ?
O6' C32' C34' 101.4(2) . . ?
C35' C32' C34' 111.3(3) . . ?
O6' C32' C33' 110.1(3) . . ?
C35' C32' C33' 112.4(3) . . ?
C34' C32' C33' 110.7(3) . . ?
C32' C33' H33F 109.5 . . ?
C32' C33' H33D 109.5 . . ?
H33F C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33F C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C34' H34D 109.5 . . ?
C32' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C32' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C32' C35' H35D 109.5 . . ?
C32' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C32' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 O6 C1 O1 15.2(5) . . . . ?
C32 O6 C1 N1 -163.4(3) . . . . ?
C2 N1 C1 O1 9.4(5) . . . . ?
C5 N1 C1 O1 175.6(3) . . . . ?
C2 N1 C1 O6 -172.0(3) . . . . ?
C5 N1 C1 O6 -5.8(4) . . . . ?
C1 N1 C2 C6 -76.2(4) . . . . ?
C5 N1 C2 C6 116.1(3) . . . . ?
C1 N1 C2 C3 166.1(3) . . . . ?
C5 N1 C2 C3 -1.6(3) . . . . ?
N1 C2 C3 C4 24.4(3) . . . . ?
C6 C2 C3 C4 -97.3(3) . . . . ?
C2 C3 C4 C5 -38.2(3) . . . . ?
C1 N1 C5 C4 170.9(3) . . . . ?
C2 N1 C5 C4 -22.0(4) . . . . ?
C3 C4 C5 N1 36.2(3) . . . . ?
C7 N2 C6 O2 9.0(5) . . . . ?
C7 N2 C6 C2 -166.2(3) . . . . ?
N1 C2 C6 O2 155.2(3) . . . . ?
C3 C2 C6 O2 -90.7(3) . . . . ?
N1 C2 C6 N2 -29.5(4) . . . . ?
C3 C2 C6 N2 84.7(3) . . . . ?
C6 N2 C7 C12 21.9(5) . . . . ?
C6 N2 C7 C8 -161.4(3) . . . . ?
C12 C7 C8 C9 2.1(5) . . . . ?
N2 C7 C8 C9 -174.6(3) . . . . ?
C12 C7 C8 C13 177.8(3) . . . . ?
N2 C7 C8 C13 1.1(4) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C13 C8 C9 C10 -176.1(3) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C8 C7 C12 C11 -2.1(5) . . . . ?
N2 C7 C12 C11 174.5(3) . . . . ?
C14 N3 C13 O3 -0.5(5) . . . . ?
C14 N3 C13 C8 178.9(3) . . . . ?
C9 C8 C13 O3 143.2(3) . . . . ?
C7 C8 C13 O3 -32.3(5) . . . . ?
C9 C8 C13 N3 -36.2(4) . . . . ?
C7 C8 C13 N3 148.3(3) . . . . ?
C13 N3 C14 C19 -13.0(5) . . . . ?
C13 N3 C14 C15 166.9(3) . . . . ?
C19 C14 C15 C16 2.4(5) . . . . ?
N3 C14 C15 C16 -177.5(3) . . . . ?
C19 C14 C15 C20 -177.1(3) . . . . ?
N3 C14 C15 C20 3.0(4) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C20 C15 C16 C17 177.8(3) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C17 C18 C19 -1.7(5) . . . . ?
C17 C18 C19 C14 2.4(5) . . . . ?
C15 C14 C19 C18 -2.7(5) . . . . ?
N3 C14 C19 C18 177.2(3) . . . . ?
C21 N4 C20 O4 -8.6(5) . . . . ?
C24 N4 C20 O4 -171.4(3) . . . . ?
C21 N4 C20 C15 167.8(3) . . . . ?
C24 N4 C20 C15 5.0(5) . . . . ?
C16 C15 C20 O4 -112.0(4) . . . . ?
C14 C15 C20 O4 67.5(4) . . . . ?
C16 C15 C20 N4 71.7(4) . . . . ?
C14 C15 C20 N4 -108.9(3) . . . . ?
C20 N4 C21 C25 -62.6(4) . . . . ?
C24 N4 C21 C25 102.0(3) . . . . ?
C20 N4 C21 C22 176.2(3) . . . . ?
C24 N4 C21 C22 -19.2(4) . . . . ?
N4 C21 C22 C23 31.8(3) . . . . ?
C25 C21 C22 C23 -85.4(3) . . . . ?
C21 C22 C23 C24 -33.7(3) . . . . ?
C20 N4 C24 C23 162.5(3) . . . . ?
C21 N4 C24 C23 -1.4(4) . . . . ?
C22 C23 C24 N4 21.9(3) . . . . ?
C26 N5 C25 O5 5.9(5) . . . . ?
C26 N5 C25 C21 -173.8(3) . . . . ?
N4 C21 C25 O5 -13.9(4) . . . . ?
C22 C21 C25 O5 100.2(4) . . . . ?
N4 C21 C25 N5 165.8(3) . . . . ?
C22 C21 C25 N5 -80.1(3) . . . . ?
C25 N5 C26 C31 150.4(3) . . . . ?
C25 N5 C26 C27 -29.0(5) . . . . ?
C31 C26 C27 C28 -0.4(5) . . . . ?
N5 C26 C27 C28 179.0(3) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C27 C28 C29 C30 2.6(5) . . . . ?
C27 C28 C29 Br1 -175.4(2) . . . . ?
C28 C29 C30 C31 -2.4(5) . . . . ?
Br1 C29 C30 C31 175.7(2) . . . . ?
C29 C30 C31 C26 0.7(5) . . . . ?
C27 C26 C31 C30 0.7(5) . . . . ?
N5 C26 C31 C30 -178.8(3) . . . . ?
C1 O6 C32 C34 169.6(3) . . . . ?
C1 O6 C32 C35 -71.5(4) . . . . ?
C1 O6 C32 C33 52.5(4) . . . . ?
C32' O6' C1' O1' 8.1(5) . . . . ?
C32' O6' C1' N1' -171.4(3) . . . . ?
C2' N1' C1' O1' 4.3(5) . . . . ?
C5' N1' C1' O1' 167.5(3) . . . . ?
C2' N1' C1' O6' -176.2(3) . . . . ?
C5' N1' C1' O6' -13.0(5) . . . . ?
C1' N1' C2' C6' -70.9(4) . . . . ?
C5' N1' C2' C6' 123.8(3) . . . . ?
C1' N1' C2' C3' 169.1(3) . . . . ?
C5' N1' C2' C3' 3.8(4) . . . . ?
N1' C2' C3' C4' -22.0(4) . . . . ?
C6' C2' C3' C4' -144.4(4) . . . . ?
C2' C3' C4' C5' 31.9(5) . . . . ?
C1' N1' C5' C4' -148.7(4) . . . . ?
C2' N1' C5' C4' 15.5(4) . . . . ?
C3' C4' C5' N1' -29.0(5) . . . . ?
C7' N2' C6' O2' 4.6(5) . . . . ?
C7' N2' C6' C2' -172.2(3) . . . . ?
N1' C2' C6' O2' 153.7(3) . . . . ?
C3' C2' C6' O2' -90.7(4) . . . . ?
N1' C2' C6' N2' -29.4(4) . . . . ?
C3' C2' C6' N2' 86.2(4) . . . . ?
C6' N2' C7' C12' 24.2(5) . . . . ?
C6' N2' C7' C8' -156.9(3) . . . . ?
C12' C7' C8' C9' 2.8(5) . . . . ?
N2' C7' C8' C9' -176.1(3) . . . . ?
C12' C7' C8' C13' -178.3(3) . . . . ?
N2' C7' C8' C13' 2.8(4) . . . . ?
C7' C8' C9' C10' -1.8(5) . . . . ?
C13' C8' C9' C10' 179.3(3) . . . . ?
C8' C9' C10' C11' -0.3(5) . . . . ?
C9' C10' C11' C12' 1.3(5) . . . . ?
C10' C11' C12' C7' -0.3(5) . . . . ?
C8' C7' C12' C11' -1.8(5) . . . . ?
N2' C7' C12' C11' 177.1(3) . . . . ?
C14' N3' C13' O3' 2.5(5) . . . . ?
C14' N3' C13' C8' -176.2(3) . . . . ?
C9' C8' C13' O3' 154.1(3) . . . . ?
C7' C8' C13' O3' -24.8(5) . . . . ?
C9' C8' C13' N3' -27.2(4) . . . . ?
C7' C8' C13' N3' 153.9(3) . . . . ?
C13' N3' C14' C15' 156.8(3) . . . . ?
C13' N3' C14' C19' -22.9(5) . . . . ?
C19' C14' C15' C16' 1.6(5) . . . . ?
N3' C14' C15' C16' -178.1(3) . . . . ?
C19' C14' C15' C20' -177.4(3) . . . . ?
N3' C14' C15' C20' 2.9(4) . . . . ?
C14' C15' C16' C17' 0.3(5) . . . . ?
C20' C15' C16' C17' 179.3(3) . . . . ?
C15' C16' C17' C18' -1.0(5) . . . . ?
C16' C17' C18' C19' -0.2(5) . . . . ?
C17' C18' C19' C14' 2.1(5) . . . . ?
C15' C14' C19' C18' -2.8(5) . . . . ?
N3' C14' C19' C18' 176.9(3) . . . . ?
C21' N4' C20' O4' -4.3(5) . . . . ?
C24' N4' C20' O4' -171.9(3) . . . . ?
C21' N4' C20' C15' 174.9(3) . . . . ?
C24' N4' C20' C15' 7.4(5) . . . . ?
C16' C15' C20' O4' -111.7(4) . . . . ?
C14' C15' C20' O4' 67.3(4) . . . . ?
C16' C15' C20' N4' 69.0(4) . . . . ?
C14' C15' C20' N4' -112.0(3) . . . . ?
C20' N4' C21' C22' 176.1(3) . . . . ?
C24' N4' C21' C22' -14.7(3) . . . . ?
C20' N4' C21' C25' -61.9(4) . . . . ?
C24' N4' C21' C25' 107.3(3) . . . . ?
N4' C21' C22' C23' 32.2(3) . . . . ?
C25' C21' C22' C23' -86.6(3) . . . . ?
C21' C22' C23' C24' -38.1(3) . . . . ?
C20' N4' C24' C23' 159.7(3) . . . . ?
C21' N4' C24' C23' -8.6(3) . . . . ?
C22' C23' C24' N4' 28.6(3) . . . . ?
C26' N5' C25' O5' -3.2(5) . . . . ?
C26' N5' C25' C21' 176.2(3) . . . . ?
N4' C21' C25' O5' -16.2(4) . . . . ?
C22' C21' C25' O5' 98.2(3) . . . . ?
N4' C21' C25' N5' 164.4(3) . . . . ?
C22' C21' C25' N5' -81.2(3) . . . . ?
C25' N5' C26' C27' 5.1(5) . . . . ?
C25' N5' C26' C31' -175.2(3) . . . . ?
C31' C26' C27' C28' 0.3(5) . . . . ?
N5' C26' C27' C28' 180.0(3) . . . . ?
C26' C27' C28' C29' 0.1(5) . . . . ?
C27' C28' C29' C30' -0.7(5) . . . . ?
C27' C28' C29' Br1' -179.8(2) . . . . ?
C28' C29' C30' C31' 1.0(5) . . . . ?
Br1' C29' C30' C31' -180.0(2) . . . . ?
C29' C30' C31' C26' -0.6(5) . . . . ?
C27' C26' C31' C30' -0.1(5) . . . . ?
N5' C26' C31' C30' -179.7(3) . . . . ?
C1' O6' C32' C35' -67.0(4) . . . . ?
C1' O6' C32' C34' 174.9(3) . . . . ?
C1' O6' C32' C33' 57.6(4) . . . . ?

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
C11 H11 O7 0.95 2.72 3.531(14) 144.1 2_645
C31 H31 O1 0.95 2.54 3.377(4) 146.6 2_655
C24' H24C O1 0.99 2.58 3.367(4) 136.4 .
C23' H23D O5 0.99 2.49 3.328(4) 142.2 .
C23 H23B O5' 0.99 2.36 3.156(4) 136.9 .
C24 H24B O1' 0.99 2.19 3.101(4) 152.2 .
C3' H3'A O4' 0.99 2.46 3.305(5) 143.0 2_755
C9' H9' O2' 0.95 2.37 3.230(4) 150.2 2_745
C21 H21 O2 1.00 2.62 3.250(4) 121.4 2_655
N5' H5'N O4 0.88 1.89 2.757(3) 166.9 2_645
N5 H5N O2 0.88 2.02 2.858(3) 159.2 2_655
N3' H3'N O5' 0.88 2.84 3.464(3) 128.8 .
N3' H3'N O4' 0.88 2.45 3.078(4) 128.5 .
N2' H2'N O3' 0.88 2.01 2.668(3) 131.1 .
N3 H3N O5 0.88 2.42 3.105(4) 134.4 .
N3 H3N O4 0.88 2.44 3.059(4) 128.0 .
N2 H2N O3 0.88 1.97 2.672(3) 135.9 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 948398'
#######################################################################
#
#                 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_comp_1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            peptide
_chemical_melting_point          496
_chemical_formula_moiety         'C35 H38 Br N5 O6, 0.25(H2O)'
_chemical_formula_sum            'C35 H38 Br N5 O6'
_chemical_formula_weight         708.61
_chemical_absolute_configuration rmad

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           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   14.1383(3)
_cell_length_b                   15.9256(3)
_cell_length_c                   16.0775(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.5560(10)
_cell_angle_gamma                90.00
_cell_volume                     3343.11(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_process_details   'bruker sadabs'

_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  'CCD Area Detector'
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_method       'Phi and Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52660
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13040
_reflns_number_gt                12007
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2003)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'

_refine_special_details          
; 
 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^)+(0.0214P)^2^+0.2142P] 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    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   0.006(3)
_refine_ls_number_reflns         13040
_refine_ls_number_parameters     862
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 -0.392751(17) 0.878466(17) -0.304079(16) 0.03870(7) Uani 1 1 d . . .
O1 O 0.16211(11) 1.05385(9) 0.35286(10) 0.0255(3) Uani 1 1 d . . .
O2 O -0.11035(11) 1.09909(9) 0.17074(9) 0.0261(3) Uani 1 1 d . . .
O3 O -0.01021(12) 0.82438(9) 0.31932(9) 0.0282(3) Uani 1 1 d . . .
O4 O 0.06434(12) 0.59309(10) 0.11488(10) 0.0301(4) Uani 1 1 d . . .
O5 O 0.05098(11) 0.77127(9) 0.04709(9) 0.0233(3) Uani 1 1 d . . .
O6 O 0.18425(12) 0.98385(10) 0.48319(10) 0.0286(4) Uani 1 1 d . . .
N1 N 0.03207(13) 1.03545(10) 0.40052(11) 0.0197(4) Uani 1 1 d . . .
N2 N -0.08620(13) 0.96778(10) 0.23302(11) 0.0202(4) Uani 1 1 d . . .
H2N H -0.0540 0.9411 0.2840 0.024 Uiso 1 1 calc R . .
N3 N 0.02889(14) 0.73331(11) 0.22800(11) 0.0236(4) Uani 1 1 d . . .
H3N H 0.0122 0.7180 0.1715 0.028 Uiso 1 1 calc R . .
N4 N 0.20550(12) 0.66510(10) 0.12848(11) 0.0172(4) Uani 1 1 d . . .
N5 N 0.02587(12) 0.72590(10) -0.09421(11) 0.0173(3) Uani 1 1 d . . .
H5N H 0.0545 0.6973 -0.1252 0.021 Uiso 1 1 calc R . .
C1 C 0.13032(16) 1.02676(13) 0.40790(14) 0.0213(5) Uani 1 1 d . . .
C2 C -0.03945(15) 1.08930(12) 0.33143(13) 0.0196(4) Uani 1 1 d . . .
H2 H -0.0078 1.1455 0.3316 0.024 Uiso 1 1 calc R . .
C3 C -0.12961(17) 1.09786(13) 0.36251(14) 0.0232(5) Uani 1 1 d . . .
H3A H -0.1231 1.1497 0.3983 0.028 Uiso 1 1 calc R . .
H3B H -0.1959 1.0989 0.3103 0.028 Uiso 1 1 calc R . .
C4 C -0.12098(17) 1.01962(13) 0.42026(15) 0.0252(5) Uani 1 1 d . . .
H4A H -0.1547 1.0285 0.4633 0.030 Uiso 1 1 calc R . .
H4B H -0.1520 0.9702 0.3823 0.030 Uiso 1 1 calc R . .
C5 C -0.00744(18) 1.00859(14) 0.46874(15) 0.0267(5) Uani 1 1 d . . .
H5A H 0.0195 1.0445 0.5231 0.032 Uiso 1 1 calc R . .
H5B H 0.0103 0.9493 0.4863 0.032 Uiso 1 1 calc R . .
C6 C -0.07955(16) 1.05238(13) 0.23713(14) 0.0197(4) Uani 1 1 d . . .
C7 C -0.13825(15) 0.91639(13) 0.15730(13) 0.0194(4) Uani 1 1 d . . .
C8 C -0.11029(16) 0.83097(13) 0.16163(14) 0.0201(4) Uani 1 1 d . . .
C9 C -0.16744(16) 0.77847(15) 0.09026(14) 0.0257(5) Uani 1 1 d . . .
H9 H -0.1497 0.7208 0.0923 0.031 Uiso 1 1 calc R . .
C10 C -0.24868(17) 0.80847(14) 0.01733(15) 0.0292(5) Uani 1 1 d . . .
H10 H -0.2875 0.7715 -0.0298 0.035 Uiso 1 1 calc R . .
C11 C -0.27363(16) 0.89306(15) 0.01307(14) 0.0268(5) Uani 1 1 d . . .
H11 H -0.3288 0.9141 -0.0379 0.032 Uiso 1 1 calc R . .
C12 C -0.21892(16) 0.94700(14) 0.08230(14) 0.0230(5) Uani 1 1 d . . .
H12 H -0.2364 1.0049 0.0787 0.028 Uiso 1 1 calc R . .
C13 C -0.02690(16) 0.79704(12) 0.24332(13) 0.0207(4) Uani 1 1 d . . .
C14 C 0.11054(16) 0.68928(12) 0.29305(13) 0.0211(4) Uani 1 1 d . . .
C15 C 0.17211(16) 0.63837(12) 0.26219(13) 0.0184(4) Uani 1 1 d . . .
C16 C 0.25570(16) 0.59629(13) 0.32335(14) 0.0235(5) Uani 1 1 d . . .
H16 H 0.2973 0.5627 0.3021 0.028 Uiso 1 1 calc R . .
C17 C 0.27942(18) 0.60258(14) 0.41512(14) 0.0270(5) Uani 1 1 d . . .
H17 H 0.3366 0.5733 0.4567 0.032 Uiso 1 1 calc R . .
C18 C 0.21891(19) 0.65183(13) 0.44515(14) 0.0277(5) Uani 1 1 d . . .
H18 H 0.2354 0.6569 0.5080 0.033 Uiso 1 1 calc R . .
C19 C 0.13418(18) 0.69432(13) 0.38541(14) 0.0257(5) Uani 1 1 d . . .
H19 H 0.0924 0.7268 0.4075 0.031 Uiso 1 1 calc R . .
C20 C 0.14421(15) 0.62938(12) 0.16321(13) 0.0172(4) Uani 1 1 d . . .
C21 C 0.17304(15) 0.67271(12) 0.03113(13) 0.0183(4) Uani 1 1 d . . .
H21 H 0.1581 0.6162 0.0019 0.022 Uiso 1 1 calc R . .
C22 C 0.26749(16) 0.71211(13) 0.02113(14) 0.0220(5) Uani 1 1 d . . .
H22A H 0.3162 0.6683 0.0192 0.026 Uiso 1 1 calc R . .
H22B H 0.2474 0.7466 -0.0342 0.026 Uiso 1 1 calc R . .
C23 C 0.31412(16) 0.76641(13) 0.10499(14) 0.0247(5) Uani 1 1 d . . .
H23A H 0.2812 0.8224 0.0952 0.030 Uiso 1 1 calc R . .
H23B H 0.3885 0.7738 0.1209 0.030 Uiso 1 1 calc R . .
C24 C 0.29425(18) 0.71904(16) 0.17913(15) 0.0325(6) Uani 1 1 d . . .
H24A H 0.3544 0.6848 0.2155 0.039 Uiso 1 1 calc R . .
H24B H 0.2775 0.7582 0.2193 0.039 Uiso 1 1 calc R . .
C25 C 0.07708(15) 0.72878(12) -0.00400(13) 0.0173(4) Uani 1 1 d . . .
C26 C -0.06946(15) 0.76458(11) -0.14364(13) 0.0167(4) Uani 1 1 d . . .
C27 C -0.10094(16) 0.83788(13) -0.11402(14) 0.0219(5) Uani 1 1 d . . .
H27 H -0.0573 0.8641 -0.0598 0.026 Uiso 1 1 calc R . .
C28 C -0.19603(16) 0.87235(14) -0.16378(13) 0.0246(5) Uani 1 1 d . . .
H28 H -0.2177 0.9224 -0.1441 0.029 Uiso 1 1 calc R . .
C29 C -0.25883(16) 0.83334(14) -0.24204(14) 0.0247(5) Uani 1 1 d . . .
C30 C -0.22840(16) 0.76185(13) -0.27352(14) 0.0242(5) Uani 1 1 d . . .
H30 H -0.2719 0.7365 -0.3284 0.029 Uiso 1 1 calc R . .
C31 C -0.13331(16) 0.72762(13) -0.22365(13) 0.0211(4) Uani 1 1 d . . .
H31 H -0.1116 0.6783 -0.2445 0.025 Uiso 1 1 calc R . .
C32 C 0.28360(17) 0.94545(14) 0.49619(15) 0.0278(5) Uani 1 1 d . . .
C33 C 0.27307(18) 0.89137(15) 0.41548(16) 0.0347(5) Uani 1 1 d . . .
H33A H 0.2108 0.8573 0.3987 0.052 Uiso 1 1 calc R . .
H33B H 0.3328 0.8544 0.4308 0.052 Uiso 1 1 calc R . .
H33C H 0.2688 0.9274 0.3648 0.052 Uiso 1 1 calc R . .
C34 C 0.3646(2) 1.01278(18) 0.5131(2) 0.0540(8) Uani 1 1 d . . .
H34A H 0.3489 1.0467 0.4585 0.081 Uiso 1 1 calc R . .
H34B H 0.4318 0.9863 0.5289 0.081 Uiso 1 1 calc R . .
H34C H 0.3654 1.0489 0.5627 0.081 Uiso 1 1 calc R . .
C35 C 0.3035(2) 0.89178(18) 0.57906(16) 0.0444(7) Uani 1 1 d . . .
H35A H 0.3071 0.9277 0.6297 0.067 Uiso 1 1 calc R . .
H35B H 0.3685 0.8618 0.5942 0.067 Uiso 1 1 calc R . .
H35C H 0.2477 0.8511 0.5669 0.067 Uiso 1 1 calc R . .
Br1' Br -0.028217(18) 0.783652(13) -0.470560(13) 0.03125(6) Uani 1 1 d . . .
O1' O 0.51867(12) 0.66927(10) 0.29074(11) 0.0304(4) Uani 1 1 d . . .
O2' O 0.49416(12) 0.57691(9) 0.06688(10) 0.0265(3) Uani 1 1 d . . .
O3' O 0.60671(11) 0.86198(8) 0.17133(9) 0.0219(3) Uani 1 1 d . . .
O4' O 0.32197(11) 1.09768(9) 0.02221(9) 0.0261(3) Uani 1 1 d . . .
O5' O 0.22867(11) 0.92334(9) -0.02078(9) 0.0246(3) Uani 1 1 d . . .
O6' O 0.65454(11) 0.74761(9) 0.37962(9) 0.0241(3) Uani 1 1 d . . .
N1' N 0.67064(14) 0.66280(10) 0.27589(11) 0.0218(4) Uani 1 1 d . . .
N2' N 0.56191(13) 0.70946(10) 0.09829(11) 0.0193(4) Uani 1 1 d . . .
H2'N H 0.6058 0.7398 0.1418 0.023 Uiso 1 1 calc R . .
N3' N 0.48613(13) 0.96171(10) 0.10462(11) 0.0199(4) Uani 1 1 d . . .
H3'N H 0.4379 0.9769 0.0532 0.024 Uiso 1 1 calc R . .
N4' N 0.24324(12) 1.04126(10) 0.10720(10) 0.0159(3) Uani 1 1 d . . .
N5' N 0.08004(13) 0.97975(10) -0.12122(11) 0.0187(4) Uani 1 1 d . . .
H5'N H 0.0356 1.0201 -0.1264 0.022 Uiso 1 1 calc R . .
C1' C 0.60673(17) 0.69143(13) 0.31413(14) 0.0221(5) Uani 1 1 d . . .
C2' C 0.63476(17) 0.59759(13) 0.20674(14) 0.0241(5) Uani 1 1 d . . .
H2' H 0.6068 0.5493 0.2300 0.029 Uiso 1 1 calc R . .
C3' C 0.73438(19) 0.57023(17) 0.19580(17) 0.0393(6) Uani 1 1 d . . .
H3'A H 0.7357 0.5085 0.1888 0.047 Uiso 1 1 calc R . .
H3'B H 0.7395 0.5972 0.1422 0.047 Uiso 1 1 calc R . .
C4' C 0.8195(2) 0.5975(2) 0.2785(2) 0.0643(10) Uani 1 1 d . . .
H4'A H 0.8808 0.6108 0.2655 0.077 Uiso 1 1 calc R . .
H4'B H 0.8374 0.5528 0.3248 0.077 Uiso 1 1 calc R . .
C5' C 0.78175(17) 0.67486(15) 0.31071(16) 0.0293(5) Uani 1 1 d . . .
H5'A H 0.8108 0.6782 0.3773 0.035 Uiso 1 1 calc R . .
H5'B H 0.7998 0.7265 0.2859 0.035 Uiso 1 1 calc R . .
C6' C 0.55469(16) 0.62700(13) 0.11705(14) 0.0208(4) Uani 1 1 d . . .
C7' C 0.50667(15) 0.75202(12) 0.01665(13) 0.0169(4) Uani 1 1 d . . .
C8' C 0.49516(15) 0.83992(12) 0.01805(13) 0.0169(4) Uani 1 1 d . . .
C9' C 0.44594(15) 0.88170(13) -0.06419(13) 0.0198(4) Uani 1 1 d . . .
H9' H 0.4391 0.9411 -0.0646 0.024 Uiso 1 1 calc R . .
C10' C 0.40714(17) 0.83807(14) -0.14470(14) 0.0239(5) Uani 1 1 d . . .
H10' H 0.3742 0.8672 -0.1999 0.029 Uiso 1 1 calc R . .
C11' C 0.41673(17) 0.75117(14) -0.14407(14) 0.0236(5) Uani 1 1 d . . .
H11' H 0.3890 0.7209 -0.1991 0.028 Uiso 1 1 calc R . .
C12' C 0.46625(16) 0.70842(13) -0.06428(14) 0.0221(5) Uani 1 1 d . . .
H12' H 0.4727 0.6491 -0.0648 0.027 Uiso 1 1 calc R . .
C13' C 0.53569(14) 0.88749(12) 0.10438(13) 0.0168(4) Uani 1 1 d . . .
C14' C 0.50423(15) 1.01595(12) 0.17805(13) 0.0164(4) Uani 1 1 d . . .
C15' C 0.42501(15) 1.06955(12) 0.17641(13) 0.0174(4) Uani 1 1 d . . .
C16' C 0.43823(17) 1.12337(13) 0.24849(14) 0.0228(5) Uani 1 1 d . . .
H16' H 0.3843 1.1600 0.2463 0.027 Uiso 1 1 calc R . .
C17' C 0.52878(17) 1.12385(13) 0.32272(14) 0.0241(5) Uani 1 1 d . . .
H17' H 0.5370 1.1597 0.3723 0.029 Uiso 1 1 calc R . .
C18' C 0.60801(17) 1.07147(13) 0.32455(14) 0.0226(5) Uani 1 1 d . . .
H18' H 0.6707 1.0717 0.3757 0.027 Uiso 1 1 calc R . .
C19' C 0.59679(16) 1.01857(13) 0.25239(14) 0.0205(4) Uani 1 1 d . . .
H19' H 0.6523 0.9842 0.2538 0.025 Uiso 1 1 calc R . .
C20' C 0.32580(16) 1.07068(12) 0.09523(13) 0.0176(4) Uani 1 1 d . . .
C21' C 0.14637(15) 1.03447(12) 0.03035(13) 0.0167(4) Uani 1 1 d . . .
H21' H 0.1248 1.0909 0.0023 0.020 Uiso 1 1 calc R . .
C22' C 0.07225(16) 1.00425(13) 0.07337(14) 0.0220(5) Uani 1 1 d . . .
H22C H 0.0423 1.0523 0.0938 0.026 Uiso 1 1 calc R . .
H22D H 0.0162 0.9701 0.0304 0.026 Uiso 1 1 calc R . .
C23' C 0.14005(16) 0.95134(13) 0.15294(14) 0.0225(5) Uani 1 1 d . . .
H23C H 0.1491 0.8940 0.1333 0.027 Uiso 1 1 calc R . .
H23D H 0.1105 0.9474 0.1995 0.027 Uiso 1 1 calc R . .
C24' C 0.24174(16) 0.99892(13) 0.18847(13) 0.0213(4) Uani 1 1 d . . .
H24C H 0.2436 1.0402 0.2351 0.026 Uiso 1 1 calc R . .
H24D H 0.3003 0.9599 0.2141 0.026 Uiso 1 1 calc R . .
C25' C 0.15730(15) 0.97280(12) -0.03951(13) 0.0169(4) Uani 1 1 d . . .
C26' C 0.06111(15) 0.93101(12) -0.19944(13) 0.0166(4) Uani 1 1 d . . .
C27' C 0.12698(15) 0.86917(12) -0.20726(13) 0.0174(4) Uani 1 1 d . . .
H27' H 0.1892 0.8571 -0.1581 0.021 Uiso 1 1 calc R . .
C28' C 0.10032(16) 0.82495(12) -0.28853(13) 0.0195(4) Uani 1 1 d . . .
H28' H 0.1447 0.7828 -0.2948 0.023 Uiso 1 1 calc R . .
C29' C 0.00994(16) 0.84261(12) -0.35908(13) 0.0196(4) Uani 1 1 d . . .
C30' C -0.05541(16) 0.90436(12) -0.35224(13) 0.0202(4) Uani 1 1 d . . .
H30' H -0.1172 0.9168 -0.4018 0.024 Uiso 1 1 calc R . .
C31' C -0.02944(16) 0.94771(13) -0.27215(13) 0.0202(4) Uani 1 1 d . . .
H31' H -0.0744 0.9898 -0.2667 0.024 Uiso 1 1 calc R . .
C32' C 0.59501(16) 0.79537(13) 0.42138(13) 0.0233(5) Uani 1 1 d . . .
C33' C 0.50980(17) 0.84456(14) 0.34934(16) 0.0293(5) Uani 1 1 d . . .
H33D H 0.5360 0.8685 0.3062 0.044 Uiso 1 1 calc R . .
H33E H 0.4863 0.8899 0.3779 0.044 Uiso 1 1 calc R . .
H33F H 0.4525 0.8068 0.3177 0.044 Uiso 1 1 calc R . .
C34' C 0.67610(18) 0.85462(14) 0.48284(15) 0.0307(5) Uani 1 1 d . . .
H34D H 0.7341 0.8219 0.5235 0.046 Uiso 1 1 calc R . .
H34E H 0.6468 0.8881 0.5183 0.046 Uiso 1 1 calc R . .
H34F H 0.6996 0.8921 0.4464 0.046 Uiso 1 1 calc R . .
C35' C 0.55424(19) 0.73787(15) 0.47473(16) 0.0314(5) Uani 1 1 d . . .
H35D H 0.5004 0.7020 0.4333 0.047 Uiso 1 1 calc R . .
H35E H 0.5258 0.7716 0.5106 0.047 Uiso 1 1 calc R . .
H35F H 0.6100 0.7028 0.5149 0.047 Uiso 1 1 calc R . .
O7 O 0.3831(8) 0.5323(6) 0.1682(8) 0.093(3) Uani 0.25 1 d P . .

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 0.02149(12) 0.05674(17) 0.03520(13) 0.01399(12) 0.00791(10) 0.01251(12)
O1 0.0263(9) 0.0271(8) 0.0266(8) 0.0056(6) 0.0138(7) 0.0034(7)
O2 0.0277(8) 0.0251(8) 0.0229(8) 0.0102(6) 0.0068(7) -0.0007(7)
O3 0.0429(10) 0.0246(8) 0.0188(8) 0.0016(6) 0.0137(7) 0.0082(7)
O4 0.0322(9) 0.0368(9) 0.0218(8) -0.0054(7) 0.0108(7) -0.0213(7)
O5 0.0244(8) 0.0274(8) 0.0183(7) -0.0016(6) 0.0083(6) 0.0062(6)
O6 0.0270(9) 0.0367(9) 0.0209(8) 0.0053(7) 0.0076(7) 0.0115(7)
N1 0.0228(10) 0.0213(9) 0.0167(9) 0.0040(7) 0.0093(8) 0.0021(7)
N2 0.0252(10) 0.0175(9) 0.0175(9) 0.0031(7) 0.0077(8) 0.0007(7)
N3 0.0294(10) 0.0248(10) 0.0148(9) -0.0020(7) 0.0066(8) 0.0032(8)
N4 0.0147(9) 0.0206(9) 0.0160(8) 0.0027(7) 0.0057(7) -0.0005(7)
N5 0.0169(9) 0.0198(8) 0.0166(8) -0.0025(7) 0.0079(7) 0.0014(7)
C1 0.0233(12) 0.0197(10) 0.0198(11) -0.0009(8) 0.0069(10) 0.0039(9)
C2 0.0212(11) 0.0149(10) 0.0230(11) 0.0030(8) 0.0086(9) 0.0016(8)
C3 0.0264(12) 0.0182(10) 0.0292(11) 0.0026(9) 0.0154(10) 0.0008(9)
C4 0.0303(13) 0.0228(11) 0.0292(12) 0.0037(9) 0.0187(11) 0.0007(9)
C5 0.0318(13) 0.0300(12) 0.0235(11) 0.0073(9) 0.0164(11) 0.0037(10)
C6 0.0164(11) 0.0219(11) 0.0240(11) 0.0021(9) 0.0115(9) -0.0005(8)
C7 0.0168(11) 0.0262(11) 0.0176(10) -0.0018(8) 0.0095(9) -0.0032(8)
C8 0.0195(11) 0.0240(11) 0.0209(11) -0.0020(8) 0.0122(9) -0.0016(9)
C9 0.0255(12) 0.0275(11) 0.0275(11) -0.0079(10) 0.0141(10) -0.0046(10)
C10 0.0223(12) 0.0389(14) 0.0254(11) -0.0087(9) 0.0083(10) -0.0083(10)
C11 0.0176(11) 0.0422(14) 0.0213(11) 0.0014(10) 0.0082(9) -0.0022(10)
C12 0.0183(11) 0.0287(11) 0.0246(11) 0.0044(9) 0.0109(10) -0.0010(9)
C13 0.0256(12) 0.0171(11) 0.0229(10) -0.0002(8) 0.0133(9) -0.0025(9)
C14 0.0252(12) 0.0167(10) 0.0218(11) 0.0022(8) 0.0094(10) -0.0034(9)
C15 0.0211(11) 0.0157(10) 0.0205(10) 0.0001(8) 0.0104(9) -0.0073(8)
C16 0.0234(12) 0.0226(11) 0.0243(11) 0.0011(9) 0.0090(10) -0.0018(9)
C17 0.0302(13) 0.0253(12) 0.0216(11) 0.0075(9) 0.0056(10) -0.0010(10)
C18 0.0412(15) 0.0251(11) 0.0161(10) 0.0041(9) 0.0102(11) -0.0009(10)
C19 0.0359(14) 0.0222(11) 0.0219(11) 0.0010(9) 0.0142(10) -0.0001(10)
C20 0.0184(11) 0.0130(10) 0.0201(10) 0.0004(8) 0.0070(9) -0.0004(8)
C21 0.0173(11) 0.0210(10) 0.0181(10) 0.0012(8) 0.0084(9) 0.0037(8)
C22 0.0180(11) 0.0284(11) 0.0226(11) 0.0078(9) 0.0110(9) 0.0027(9)
C23 0.0170(11) 0.0312(13) 0.0270(11) 0.0046(9) 0.0096(9) -0.0034(9)
C24 0.0226(13) 0.0463(14) 0.0251(12) 0.0069(10) 0.0054(10) -0.0165(11)
C25 0.0161(11) 0.0174(10) 0.0200(10) 0.0010(8) 0.0087(9) -0.0041(8)
C26 0.0166(11) 0.0190(11) 0.0160(9) 0.0030(7) 0.0079(8) -0.0006(8)
C27 0.0246(12) 0.0230(11) 0.0179(10) -0.0009(8) 0.0079(9) 0.0012(9)
C28 0.0285(12) 0.0243(11) 0.0241(11) 0.0034(9) 0.0137(10) 0.0069(10)
C29 0.0173(11) 0.0350(12) 0.0235(11) 0.0121(9) 0.0098(10) 0.0070(9)
C30 0.0199(12) 0.0307(13) 0.0190(10) 0.0021(8) 0.0042(9) -0.0041(9)
C31 0.0250(12) 0.0210(11) 0.0186(10) 0.0014(8) 0.0097(9) -0.0004(9)
C32 0.0172(12) 0.0294(12) 0.0307(12) 0.0034(10) 0.0024(10) 0.0027(9)
C33 0.0324(13) 0.0306(13) 0.0445(14) 0.0056(11) 0.0184(11) 0.0066(11)
C34 0.0325(16) 0.0425(16) 0.068(2) 0.0021(14) -0.0018(15) -0.0113(13)
C35 0.0354(15) 0.0563(17) 0.0346(14) 0.0152(13) 0.0057(12) 0.0153(13)
Br1' 0.04544(15) 0.02484(11) 0.01844(10) -0.00716(9) 0.00664(10) 0.00484(10)
O1' 0.0186(9) 0.0293(9) 0.0386(10) -0.0073(7) 0.0057(7) 0.0012(7)
O2' 0.0275(9) 0.0185(7) 0.0270(8) -0.0020(6) 0.0032(7) 0.0013(7)
O3' 0.0235(8) 0.0198(7) 0.0189(7) -0.0015(6) 0.0042(6) 0.0031(6)
O4' 0.0246(9) 0.0331(8) 0.0202(8) 0.0041(6) 0.0083(7) -0.0038(7)
O5' 0.0249(8) 0.0254(8) 0.0200(7) -0.0025(6) 0.0048(6) 0.0088(7)
O6' 0.0196(8) 0.0290(8) 0.0236(8) -0.0083(6) 0.0081(7) -0.0002(6)
N1' 0.0219(10) 0.0201(9) 0.0192(9) -0.0035(7) 0.0033(8) 0.0040(7)
N2' 0.0207(9) 0.0170(9) 0.0174(9) -0.0013(7) 0.0042(7) 0.0040(7)
N3' 0.0222(10) 0.0154(8) 0.0169(9) -0.0009(7) 0.0017(8) 0.0034(7)
N4' 0.0156(9) 0.0183(8) 0.0124(8) -0.0011(6) 0.0039(7) -0.0008(7)
N5' 0.0176(9) 0.0188(9) 0.0183(9) -0.0031(7) 0.0055(7) 0.0050(7)
C1' 0.0214(13) 0.0198(11) 0.0211(11) 0.0003(9) 0.0036(10) 0.0055(9)
C2' 0.0288(12) 0.0178(10) 0.0210(11) -0.0013(8) 0.0046(10) 0.0070(9)
C3' 0.0334(14) 0.0414(14) 0.0333(13) -0.0089(11) 0.0018(11) 0.0221(12)
C4' 0.0342(16) 0.077(2) 0.086(2) -0.0436(19) 0.0271(17) -0.0101(16)
C5' 0.0235(13) 0.0350(13) 0.0306(12) -0.0053(10) 0.0117(10) -0.0018(10)
C6' 0.0220(12) 0.0176(11) 0.0236(11) -0.0022(8) 0.0096(10) 0.0070(9)
C7' 0.0150(10) 0.0204(10) 0.0181(10) 0.0018(8) 0.0094(9) 0.0041(8)
C8' 0.0143(10) 0.0183(10) 0.0212(11) -0.0024(8) 0.0101(9) -0.0022(8)
C9' 0.0231(11) 0.0173(10) 0.0202(10) 0.0019(9) 0.0095(9) 0.0019(9)
C10' 0.0273(12) 0.0251(11) 0.0204(11) 0.0027(9) 0.0102(10) 0.0021(9)
C11' 0.0252(12) 0.0274(11) 0.0189(11) -0.0062(8) 0.0092(9) 0.0034(9)
C12' 0.0263(12) 0.0186(11) 0.0237(11) -0.0037(8) 0.0121(10) 0.0049(9)
C13' 0.0170(10) 0.0167(10) 0.0202(10) 0.0005(8) 0.0110(9) -0.0022(8)
C14' 0.0184(11) 0.0149(10) 0.0163(10) 0.0000(7) 0.0071(9) -0.0042(8)
C15' 0.0184(11) 0.0167(10) 0.0182(10) 0.0008(8) 0.0085(9) -0.0038(8)
C16' 0.0236(12) 0.0254(11) 0.0217(11) -0.0035(9) 0.0111(10) -0.0018(9)
C17' 0.0277(13) 0.0264(11) 0.0190(11) -0.0071(9) 0.0097(10) -0.0043(9)
C18' 0.0221(12) 0.0255(11) 0.0166(10) -0.0025(8) 0.0035(9) -0.0061(9)
C19' 0.0172(11) 0.0190(10) 0.0236(11) -0.0003(8) 0.0060(9) -0.0032(8)
C20' 0.0199(11) 0.0146(10) 0.0175(11) -0.0020(8) 0.0065(9) 0.0004(8)
C21' 0.0167(11) 0.0154(10) 0.0189(10) -0.0018(8) 0.0079(9) 0.0004(8)
C22' 0.0195(12) 0.0248(11) 0.0235(11) -0.0088(9) 0.0103(10) -0.0043(9)
C23' 0.0242(12) 0.0255(11) 0.0214(11) -0.0037(9) 0.0128(10) -0.0043(9)
C24' 0.0226(12) 0.0248(11) 0.0171(10) 0.0003(8) 0.0083(9) -0.0016(9)
C25' 0.0177(11) 0.0151(10) 0.0183(10) -0.0011(8) 0.0075(9) -0.0019(8)
C26' 0.0169(11) 0.0176(10) 0.0176(10) -0.0016(8) 0.0094(9) -0.0019(8)
C27' 0.0162(10) 0.0161(10) 0.0198(10) -0.0010(8) 0.0066(8) 0.0015(8)
C28' 0.0249(12) 0.0170(10) 0.0192(10) -0.0012(8) 0.0114(9) 0.0004(9)
C29' 0.0267(12) 0.0176(10) 0.0159(10) -0.0048(8) 0.0095(9) -0.0044(8)
C30' 0.0207(11) 0.0195(11) 0.0170(10) 0.0013(8) 0.0034(9) 0.0010(8)
C31' 0.0207(11) 0.0184(10) 0.0225(11) -0.0028(8) 0.0094(9) 0.0011(8)
C32' 0.0249(12) 0.0231(11) 0.0262(11) -0.0036(9) 0.0144(9) 0.0001(9)
C33' 0.0290(13) 0.0254(12) 0.0374(13) -0.0038(10) 0.0170(11) 0.0009(10)
C34' 0.0338(14) 0.0311(12) 0.0318(12) -0.0097(10) 0.0177(11) -0.0082(10)
C35' 0.0394(14) 0.0280(12) 0.0307(13) -0.0039(10) 0.0179(11) -0.0058(10)
O7 0.090(8) 0.057(6) 0.134(10) 0.019(6) 0.044(7) -0.006(6)

_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 C29 1.910(2) . ?
O1 C1 1.215(2) . ?
O2 C6 1.235(2) . ?
O3 C13 1.232(2) . ?
O4 C20 1.241(2) . ?
O5 C25 1.225(2) . ?
O6 C1 1.344(2) . ?
O6 C32 1.472(3) . ?
N1 C1 1.355(3) . ?
N1 C2 1.459(3) . ?
N1 C5 1.472(3) . ?
N2 C6 1.350(3) . ?
N2 C7 1.416(3) . ?
N2 H2N 0.8800 . ?
N3 C13 1.364(3) . ?
N3 C14 1.411(3) . ?
N3 H3N 0.8800 . ?
N4 C20 1.326(2) . ?
N4 C21 1.457(2) . ?
N4 C24 1.480(3) . ?
N5 C25 1.351(2) . ?
N5 C26 1.416(2) . ?
N5 H5N 0.8800 . ?
C2 C6 1.519(3) . ?
C2 C3 1.543(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.531(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.502(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C12 1.392(3) . ?
C7 C8 1.411(3) . ?
C8 C9 1.399(3) . ?
C8 C13 1.490(3) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C19 1.394(3) . ?
C14 C15 1.412(3) . ?
C15 C16 1.386(3) . ?
C15 C20 1.492(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.539(3) . ?
C21 C25 1.539(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.523(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C31 1.388(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C34 1.515(3) . ?
C32 C35 1.516(3) . ?
C32 C33 1.516(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Br1' C29' 1.9088(19) . ?
O1' C1' 1.207(3) . ?
O2' C6' 1.220(2) . ?
O3' C13' 1.226(2) . ?
O4' C20' 1.232(2) . ?
O5' C25' 1.223(2) . ?
O6' C1' 1.349(2) . ?
O6' C32' 1.474(2) . ?
N1' C1' 1.352(3) . ?
N1' C2' 1.463(3) . ?
N1' C5' 1.464(3) . ?
N2' C6' 1.360(3) . ?
N2' C7' 1.416(3) . ?
N2' H2'N 0.8800 . ?
N3' C13' 1.375(3) . ?
N3' C14' 1.405(2) . ?
N3' H3'N 0.8800 . ?
N4' C20' 1.338(3) . ?
N4' C21' 1.455(3) . ?
N4' C24' 1.478(2) . ?
N5' C25' 1.353(3) . ?
N5' C26' 1.413(2) . ?
N5' H5'N 0.8800 . ?
C2' C6' 1.526(3) . ?
C2' C3' 1.547(3) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.475(4) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C4' C5' 1.512(4) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C7' C12' 1.390(3) . ?
C7' C8' 1.410(3) . ?
C8' C9' 1.403(3) . ?
C8' C13' 1.489(3) . ?
C9' C10' 1.384(3) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.390(3) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.382(3) . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
C14' C19' 1.394(3) . ?
C14' C15' 1.400(3) . ?
C15' C16' 1.395(3) . ?
C15' C20' 1.506(3) . ?
C16' C17' 1.375(3) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.388(3) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.393(3) . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C21' C22' 1.538(3) . ?
C21' C25' 1.544(3) . ?
C21' H21' 1.0000 . ?
C22' C23' 1.525(3) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.529(3) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C26' C31' 1.389(3) . ?
C26' C27' 1.394(3) . ?
C27' C28' 1.403(3) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.373(3) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.382(3) . ?
C30' C31' 1.381(3) . ?
C30' H30' 0.9500 . ?
C31' H31' 0.9500 . ?
C32' C35' 1.512(3) . ?
C32' C34' 1.521(3) . ?
C32' C33' 1.528(3) . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 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
C1 O6 C32 121.35(16) . . ?
C1 N1 C2 120.96(16) . . ?
C1 N1 C5 125.04(17) . . ?
C2 N1 C5 112.80(16) . . ?
C6 N2 C7 128.47(18) . . ?
C6 N2 H2N 115.8 . . ?
C7 N2 H2N 115.8 . . ?
C13 N3 C14 126.94(17) . . ?
C13 N3 H3N 116.5 . . ?
C14 N3 H3N 116.5 . . ?
C20 N4 C21 120.04(16) . . ?
C20 N4 C24 124.77(17) . . ?
C21 N4 C24 113.19(15) . . ?
C25 N5 C26 126.19(16) . . ?
C25 N5 H5N 116.9 . . ?
C26 N5 H5N 116.9 . . ?
O1 C1 O6 126.59(19) . . ?
O1 C1 N1 123.58(19) . . ?
O6 C1 N1 109.83(17) . . ?
N1 C2 C6 114.62(16) . . ?
N1 C2 C3 102.87(15) . . ?
C6 C2 C3 108.60(17) . . ?
N1 C2 H2 110.2 . . ?
C6 C2 H2 110.2 . . ?
C3 C2 H2 110.2 . . ?
C4 C3 C2 103.94(16) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 103.33(17) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
N1 C5 C4 102.41(17) . . ?
N1 C5 H5A 111.3 . . ?
C4 C5 H5A 111.3 . . ?
N1 C5 H5B 111.3 . . ?
C4 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
O2 C6 N2 124.31(19) . . ?
O2 C6 C2 120.16(18) . . ?
N2 C6 C2 115.31(17) . . ?
C12 C7 C8 120.10(19) . . ?
C12 C7 N2 121.67(18) . . ?
C8 C7 N2 118.12(19) . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 C13 121.28(19) . . ?
C7 C8 C13 120.35(18) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O3 C13 N3 122.55(19) . . ?
O3 C13 C8 122.15(18) . . ?
N3 C13 C8 115.30(17) . . ?
C19 C14 N3 123.68(19) . . ?
C19 C14 C15 118.65(19) . . ?
N3 C14 C15 117.67(17) . . ?
C16 C15 C14 120.08(18) . . ?
C16 C15 C20 120.99(18) . . ?
C14 C15 C20 118.92(18) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
O4 C20 N4 121.39(18) . . ?
O4 C20 C15 121.16(17) . . ?
N4 C20 C15 117.37(17) . . ?
N4 C21 C22 102.58(16) . . ?
N4 C21 C25 108.21(15) . . ?
C22 C21 C25 113.79(16) . . ?
N4 C21 H21 110.7 . . ?
C22 C21 H21 110.7 . . ?
C25 C21 H21 110.7 . . ?
C23 C22 C21 103.74(15) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 105.32(17) . . ?
C22 C23 H23A 110.7 . . ?
C24 C23 H23A 110.7 . . ?
C22 C23 H23B 110.7 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
N4 C24 C23 103.20(17) . . ?
N4 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
N4 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
O5 C25 N5 124.29(18) . . ?
O5 C25 C21 121.61(18) . . ?
N5 C25 C21 114.10(16) . . ?
C31 C26 C27 119.45(19) . . ?
C31 C26 N5 118.45(17) . . ?
C27 C26 N5 122.10(18) . . ?
C28 C27 C26 119.96(19) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.6(2) . . ?
C28 C29 Br1 118.00(16) . . ?
C30 C29 Br1 120.33(17) . . ?
C29 C30 C31 118.8(2) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C26 120.75(19) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
O6 C32 C34 110.24(19) . . ?
O6 C32 C35 101.79(17) . . ?
C34 C32 C35 111.7(2) . . ?
O6 C32 C33 109.84(18) . . ?
C34 C32 C33 112.0(2) . . ?
C35 C32 C33 110.9(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1' O6' C32' 119.68(16) . . ?
C1' N1' C2' 119.18(18) . . ?
C1' N1' C5' 126.01(17) . . ?
C2' N1' C5' 113.10(17) . . ?
C6' N2' C7' 127.30(18) . . ?
C6' N2' H2'N 116.3 . . ?
C7' N2' H2'N 116.3 . . ?
C13' N3' C14' 127.03(17) . . ?
C13' N3' H3'N 116.5 . . ?
C14' N3' H3'N 116.5 . . ?
C20' N4' C21' 119.52(16) . . ?
C20' N4' C24' 126.59(16) . . ?
C21' N4' C24' 112.89(15) . . ?
C25' N5' C26' 128.75(17) . . ?
C25' N5' H5'N 115.6 . . ?
C26' N5' H5'N 115.6 . . ?
O1' C1' O6' 125.82(19) . . ?
O1' C1' N1' 123.30(19) . . ?
O6' C1' N1' 110.87(18) . . ?
N1' C2' C6' 114.56(17) . . ?
N1' C2' C3' 102.76(18) . . ?
C6' C2' C3' 110.90(17) . . ?
N1' C2' H2' 109.5 . . ?
C6' C2' H2' 109.5 . . ?
C3' C2' H2' 109.5 . . ?
C4' C3' C2' 106.1(2) . . ?
C4' C3' H3'A 110.5 . . ?
C2' C3' H3'A 110.5 . . ?
C4' C3' H3'B 110.5 . . ?
C2' C3' H3'B 110.5 . . ?
H3'A C3' H3'B 108.7 . . ?
C3' C4' C5' 106.0(2) . . ?
C3' C4' H4'A 110.5 . . ?
C5' C4' H4'A 110.5 . . ?
C3' C4' H4'B 110.5 . . ?
C5' C4' H4'B 110.5 . . ?
H4'A C4' H4'B 108.7 . . ?
N1' C5' C4' 103.29(19) . . ?
N1' C5' H5'A 111.1 . . ?
C4' C5' H5'A 111.1 . . ?
N1' C5' H5'B 111.1 . . ?
C4' C5' H5'B 111.1 . . ?
H5'A C5' H5'B 109.1 . . ?
O2' C6' N2' 125.29(19) . . ?
O2' C6' C2' 120.13(18) . . ?
N2' C6' C2' 114.48(18) . . ?
C12' C7' C8' 120.15(19) . . ?
C12' C7' N2' 120.74(17) . . ?
C8' C7' N2' 119.09(18) . . ?
C9' C8' C7' 118.30(19) . . ?
C9' C8' C13' 120.75(18) . . ?
C7' C8' C13' 120.94(19) . . ?
C10' C9' C8' 121.24(19) . . ?
C10' C9' H9' 119.4 . . ?
C8' C9' H9' 119.4 . . ?
C9' C10' C11' 119.4(2) . . ?
C9' C10' H10' 120.3 . . ?
C11' C10' H10' 120.3 . . ?
C12' C11' C10' 120.7(2) . . ?
C12' C11' H11' 119.7 . . ?
C10' C11' H11' 119.7 . . ?
C11' C12' C7' 120.19(19) . . ?
C11' C12' H12' 119.9 . . ?
C7' C12' H12' 119.9 . . ?
O3' C13' N3' 121.94(18) . . ?
O3' C13' C8' 122.85(18) . . ?
N3' C13' C8' 115.19(17) . . ?
C19' C14' C15' 118.61(18) . . ?
C19' C14' N3' 123.19(18) . . ?
C15' C14' N3' 118.19(18) . . ?
C16' C15' C14' 120.50(19) . . ?
C16' C15' C20' 119.75(18) . . ?
C14' C15' C20' 119.74(17) . . ?
C17' C16' C15' 120.5(2) . . ?
C17' C16' H16' 119.7 . . ?
C15' C16' H16' 119.7 . . ?
C16' C17' C18' 119.36(19) . . ?
C16' C17' H17' 120.3 . . ?
C18' C17' H17' 120.3 . . ?
C17' C18' C19' 120.8(2) . . ?
C17' C18' H18' 119.6 . . ?
C19' C18' H18' 119.6 . . ?
C18' C19' C14' 120.13(19) . . ?
C18' C19' H19' 119.9 . . ?
C14' C19' H19' 119.9 . . ?
O4' C20' N4' 122.51(18) . . ?
O4' C20' C15' 121.07(18) . . ?
N4' C20' C15' 116.42(16) . . ?
N4' C21' C22' 102.90(15) . . ?
N4' C21' C25' 109.93(16) . . ?
C22' C21' C25' 113.81(16) . . ?
N4' C21' H21' 110.0 . . ?
C22' C21' H21' 110.0 . . ?
C25' C21' H21' 110.0 . . ?
C23' C22' C21' 103.47(17) . . ?
C23' C22' H22C 111.1 . . ?
C21' C22' H22C 111.1 . . ?
C23' C22' H22D 111.1 . . ?
C21' C22' H22D 111.1 . . ?
H22C C22' H22D 109.0 . . ?
C22' C23' C24' 103.77(16) . . ?
C22' C23' H23C 111.0 . . ?
C24' C23' H23C 111.0 . . ?
C22' C23' H23D 111.0 . . ?
C24' C23' H23D 111.0 . . ?
H23C C23' H23D 109.0 . . ?
N4' C24' C23' 103.08(16) . . ?
N4' C24' H24C 111.1 . . ?
C23' C24' H24C 111.1 . . ?
N4' C24' H24D 111.1 . . ?
C23' C24' H24D 111.1 . . ?
H24C C24' H24D 109.1 . . ?
O5' C25' N5' 125.05(17) . . ?
O5' C25' C21' 122.27(17) . . ?
N5' C25' C21' 112.68(16) . . ?
C31' C26' C27' 119.45(18) . . ?
C31' C26' N5' 116.28(17) . . ?
C27' C26' N5' 124.28(18) . . ?
C26' C27' C28' 119.25(18) . . ?
C26' C27' H27' 120.4 . . ?
C28' C27' H27' 120.4 . . ?
C29' C28' C27' 119.92(18) . . ?
C29' C28' H28' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C28' C29' C30' 121.23(18) . . ?
C28' C29' Br1' 120.86(15) . . ?
C30' C29' Br1' 117.90(15) . . ?
C31' C30' C29' 118.89(19) . . ?
C31' C30' H30' 120.6 . . ?
C29' C30' H30' 120.6 . . ?
C30' C31' C26' 121.25(18) . . ?
C30' C31' H31' 119.4 . . ?
C26' C31' H31' 119.4 . . ?
O6' C32' C35' 110.77(17) . . ?
O6' C32' C34' 101.32(16) . . ?
C35' C32' C34' 111.33(18) . . ?
O6' C32' C33' 109.95(16) . . ?
C35' C32' C33' 112.28(18) . . ?
C34' C32' C33' 110.67(19) . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C32' C34' H34D 109.5 . . ?
C32' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C32' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C32' C35' H35D 109.5 . . ?
C32' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C32' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 O6 C1 O1 -16.2(3) . . . . ?
C32 O6 C1 N1 163.16(17) . . . . ?
C2 N1 C1 O1 -9.1(3) . . . . ?
C5 N1 C1 O1 -175.6(2) . . . . ?
C2 N1 C1 O6 171.59(17) . . . . ?
C5 N1 C1 O6 5.0(3) . . . . ?
C1 N1 C2 C6 76.0(2) . . . . ?
C5 N1 C2 C6 -115.94(19) . . . . ?
C1 N1 C2 C3 -166.33(18) . . . . ?
C5 N1 C2 C3 1.7(2) . . . . ?
N1 C2 C3 C4 -24.0(2) . . . . ?
C6 C2 C3 C4 97.87(19) . . . . ?
C2 C3 C4 C5 37.5(2) . . . . ?
C1 N1 C5 C4 -170.99(19) . . . . ?
C2 N1 C5 C4 21.5(2) . . . . ?
C3 C4 C5 N1 -35.5(2) . . . . ?
C7 N2 C6 O2 -8.2(3) . . . . ?
C7 N2 C6 C2 166.34(18) . . . . ?
N1 C2 C6 O2 -155.25(18) . . . . ?
C3 C2 C6 O2 90.4(2) . . . . ?
N1 C2 C6 N2 29.9(2) . . . . ?
C3 C2 C6 N2 -84.4(2) . . . . ?
C6 N2 C7 C12 -22.6(3) . . . . ?
C6 N2 C7 C8 161.12(19) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
N2 C7 C8 C9 174.53(17) . . . . ?
C12 C7 C8 C13 -177.44(17) . . . . ?
N2 C7 C8 C13 -1.1(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C13 C8 C9 C10 175.78(19) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
N2 C7 C12 C11 -174.35(18) . . . . ?
C14 N3 C13 O3 0.6(3) . . . . ?
C14 N3 C13 C8 -178.89(18) . . . . ?
C9 C8 C13 O3 -143.2(2) . . . . ?
C7 C8 C13 O3 32.3(3) . . . . ?
C9 C8 C13 N3 36.3(3) . . . . ?
C7 C8 C13 N3 -148.16(18) . . . . ?
C13 N3 C14 C19 12.5(3) . . . . ?
C13 N3 C14 C15 -166.62(19) . . . . ?
C19 C14 C15 C16 -1.6(3) . . . . ?
N3 C14 C15 C16 177.52(18) . . . . ?
C19 C14 C15 C20 177.05(18) . . . . ?
N3 C14 C15 C20 -3.8(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C20 C15 C16 C17 -177.85(19) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C14 -1.7(3) . . . . ?
N3 C14 C19 C18 -177.04(19) . . . . ?
C15 C14 C19 C18 2.0(3) . . . . ?
C21 N4 C20 O4 8.6(3) . . . . ?
C24 N4 C20 O4 171.4(2) . . . . ?
C21 N4 C20 C15 -168.24(17) . . . . ?
C24 N4 C20 C15 -5.4(3) . . . . ?
C16 C15 C20 O4 112.1(2) . . . . ?
C14 C15 C20 O4 -66.5(3) . . . . ?
C16 C15 C20 N4 -71.0(2) . . . . ?
C14 C15 C20 N4 110.3(2) . . . . ?
C20 N4 C21 C22 -176.93(17) . . . . ?
C24 N4 C21 C22 18.4(2) . . . . ?
C20 N4 C21 C25 62.5(2) . . . . ?
C24 N4 C21 C25 -102.2(2) . . . . ?
N4 C21 C22 C23 -31.73(19) . . . . ?
C25 C21 C22 C23 84.90(19) . . . . ?
C21 C22 C23 C24 34.3(2) . . . . ?
C20 N4 C24 C23 -161.26(18) . . . . ?
C21 N4 C24 C23 2.6(2) . . . . ?
C22 C23 C24 N4 -22.9(2) . . . . ?
C26 N5 C25 O5 -5.9(3) . . . . ?
C26 N5 C25 C21 173.72(17) . . . . ?
N4 C21 C25 O5 13.7(2) . . . . ?
C22 C21 C25 O5 -99.6(2) . . . . ?
N4 C21 C25 N5 -165.92(16) . . . . ?
C22 C21 C25 N5 80.8(2) . . . . ?
C25 N5 C26 C31 -150.69(19) . . . . ?
C25 N5 C26 C27 28.9(3) . . . . ?
C31 C26 C27 C28 1.0(3) . . . . ?
N5 C26 C27 C28 -178.55(18) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 -1.7(3) . . . . ?
C27 C28 C29 Br1 175.76(15) . . . . ?
C28 C29 C30 C31 1.7(3) . . . . ?
Br1 C29 C30 C31 -175.76(15) . . . . ?
C29 C30 C31 C26 -0.2(3) . . . . ?
C27 C26 C31 C30 -1.1(3) . . . . ?
N5 C26 C31 C30 178.50(17) . . . . ?
C1 O6 C32 C34 71.8(3) . . . . ?
C1 O6 C32 C35 -169.56(19) . . . . ?
C1 O6 C32 C33 -52.0(3) . . . . ?
C32' O6' C1' O1' -7.7(3) . . . . ?
C32' O6' C1' N1' 171.51(16) . . . . ?
C2' N1' C1' O1' -4.2(3) . . . . ?
C5' N1' C1' O1' -168.3(2) . . . . ?
C2' N1' C1' O6' 176.53(17) . . . . ?
C5' N1' C1' O6' 12.5(3) . . . . ?
C1' N1' C2' C6' 70.9(2) . . . . ?
C5' N1' C2' C6' -123.1(2) . . . . ?
C1' N1' C2' C3' -168.69(19) . . . . ?
C5' N1' C2' C3' -2.7(2) . . . . ?
N1' C2' C3' C4' 20.0(3) . . . . ?
C6' C2' C3' C4' 142.9(2) . . . . ?
C2' C3' C4' C5' -29.8(3) . . . . ?
C1' N1' C5' C4' 149.9(2) . . . . ?
C2' N1' C5' C4' -15.0(3) . . . . ?
C3' C4' C5' N1' 27.3(3) . . . . ?
C7' N2' C6' O2' -4.2(3) . . . . ?
C7' N2' C6' C2' 172.16(17) . . . . ?
N1' C2' C6' O2' -154.26(19) . . . . ?
C3' C2' C6' O2' 90.0(2) . . . . ?
N1' C2' C6' N2' 29.1(3) . . . . ?
C3' C2' C6' N2' -86.6(2) . . . . ?
C6' N2' C7' C12' -24.2(3) . . . . ?
C6' N2' C7' C8' 157.30(19) . . . . ?
C12' C7' C8' C9' -2.5(3) . . . . ?
N2' C7' C8' C9' 175.96(17) . . . . ?
C12' C7' C8' C13' 178.48(17) . . . . ?
N2' C7' C8' C13' -3.0(3) . . . . ?
C7' C8' C9' C10' 1.6(3) . . . . ?
C13' C8' C9' C10' -179.38(18) . . . . ?
C8' C9' C10' C11' 0.3(3) . . . . ?
C9' C10' C11' C12' -1.3(3) . . . . ?
C10' C11' C12' C7' 0.4(3) . . . . ?
C8' C7' C12' C11' 1.6(3) . . . . ?
N2' C7' C12' C11' -176.90(19) . . . . ?
C14' N3' C13' O3' -2.8(3) . . . . ?
C14' N3' C13' C8' 175.79(17) . . . . ?
C9' C8' C13' O3' -154.23(19) . . . . ?
C7' C8' C13' O3' 24.7(3) . . . . ?
C9' C8' C13' N3' 27.2(3) . . . . ?
C7' C8' C13' N3' -153.83(18) . . . . ?
C13' N3' C14' C19' 23.3(3) . . . . ?
C13' N3' C14' C15' -156.30(18) . . . . ?
C19' C14' C15' C16' -1.0(3) . . . . ?
N3' C14' C15' C16' 178.63(18) . . . . ?
C19' C14' C15' C20' 177.40(17) . . . . ?
N3' C14' C15' C20' -2.9(3) . . . . ?
C14' C15' C16' C17' -0.8(3) . . . . ?
C20' C15' C16' C17' -179.24(18) . . . . ?
C15' C16' C17' C18' 1.4(3) . . . . ?
C16' C17' C18' C19' -0.1(3) . . . . ?
C17' C18' C19' C14' -1.8(3) . . . . ?
C15' C14' C19' C18' 2.3(3) . . . . ?
N3' C14' C19' C18' -177.34(18) . . . . ?
C21' N4' C20' O4' 4.8(3) . . . . ?
C24' N4' C20' O4' 172.54(18) . . . . ?
C21' N4' C20' C15' -175.39(16) . . . . ?
C24' N4' C20' C15' -7.7(3) . . . . ?
C16' C15' C20' O4' 110.8(2) . . . . ?
C14' C15' C20' O4' -67.6(3) . . . . ?
C16' C15' C20' N4' -69.0(2) . . . . ?
C14' C15' C20' N4' 112.6(2) . . . . ?
C20' N4' C21' C22' -176.58(17) . . . . ?
C24' N4' C21' C22' 14.1(2) . . . . ?
C20' N4' C21' C25' 61.8(2) . . . . ?
C24' N4' C21' C25' -107.46(18) . . . . ?
N4' C21' C22' C23' -31.56(19) . . . . ?
C25' C21' C22' C23' 87.34(19) . . . . ?
C21' C22' C23' C24' 37.63(19) . . . . ?
C20' N4' C24' C23' -159.36(18) . . . . ?
C21' N4' C24' C23' 9.0(2) . . . . ?
C22' C23' C24' N4' -28.6(2) . . . . ?
C26' N5' C25' O5' 3.6(3) . . . . ?
C26' N5' C25' C21' -175.99(17) . . . . ?
N4' C21' C25' O5' 16.5(2) . . . . ?
C22' C21' C25' O5' -98.4(2) . . . . ?
N4' C21' C25' N5' -163.98(16) . . . . ?
C22' C21' C25' N5' 81.2(2) . . . . ?
C25' N5' C26' C31' 174.69(19) . . . . ?
C25' N5' C26' C27' -5.7(3) . . . . ?
C31' C26' C27' C28' -0.1(3) . . . . ?
N5' C26' C27' C28' -179.72(18) . . . . ?
C26' C27' C28' C29' -0.3(3) . . . . ?
C27' C28' C29' C30' 0.9(3) . . . . ?
C27' C28' C29' Br1' 179.86(14) . . . . ?
C28' C29' C30' C31' -1.1(3) . . . . ?
Br1' C29' C30' C31' 179.88(15) . . . . ?
C29' C30' C31' C26' 0.8(3) . . . . ?
C27' C26' C31' C30' -0.2(3) . . . . ?
N5' C26' C31' C30' 179.50(18) . . . . ?
C1' O6' C32' C35' 66.8(2) . . . . ?
C1' O6' C32' C34' -175.02(17) . . . . ?
C1' O6' C32' C33' -57.9(2) . . . . ?

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
C23' H23C O5 0.99 2.49 3.326(3) 142.1 .
C24 H24A O7 0.99 2.62 3.260(11) 122.1 .
C23 H23A O5' 0.99 2.36 3.150(3) 136.6 .
C24 H24A O1' 0.99 2.18 3.090(3) 151.6 .
C24' H24C O1 0.99 2.58 3.362(2) 136.3 .
C21' H21' O4 1.00 2.61 3.140(2) 112.8 2
C9' H9' O2' 0.95 2.37 3.227(2) 150.5 2_655
C3' H3'B O4' 0.99 2.45 3.312(3) 145.9 2_645
C31 H31 O1 0.95 2.55 3.390(3) 147.0 2_545
C21 H21 O2 1.00 2.61 3.238(2) 121.1 2_545
C11 H11 O7 0.95 2.70 3.514(12) 144.2 2
N5' H5'N O4 0.88 1.89 2.756(2) 166.5 2
N5 H5N O2 0.88 2.01 2.854(2) 159.8 2_545
N3' H3'N O5' 0.88 2.86 3.472(2) 127.9 .
N3' H3'N O4' 0.88 2.45 3.078(2) 128.6 .
N2' H2'N O3' 0.88 2.00 2.666(2) 131.3 .
N3 H3N O5 0.88 2.42 3.102(2) 134.4 .
N3 H3N O4 0.88 2.42 3.041(2) 128.0 .
N2 H2N O3 0.88 1.97 2.674(2) 135.7 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.041
_database_code_depnum_ccdc_archive 'CCDC 948399'
#######################################################################
#
#                 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_comp_2a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            peptide
_chemical_melting_point          502
_chemical_formula_moiety         'C35 H38 Br N5 O6'
_chemical_formula_sum            'C35 H38 Br N5 O6'
_chemical_formula_weight         704.61
_chemical_absolute_configuration rmad

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           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   11.2385(14)
_cell_length_b                   9.2310(11)
_cell_length_c                   32.800(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.779(2)
_cell_angle_gamma                90.00
_cell_volume                     3353.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7728
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.67

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_process_details   'Bruker sadabs'

_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  'CCD Area Detector'
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_method       'Phi and Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24538
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11731
_reflns_number_gt                11012
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2003)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'

_refine_special_details          
; 
 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^)+(0.0474P)^2^+1.0963P] 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    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   0.003(5)
_refine_ls_number_reflns         11731
_refine_ls_number_parameters     853
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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 -0.22459(3) -0.36941(4) 0.696620(11) 0.02656(10) Uani 1 1 d . . .
O1 O 0.5890(2) 0.3950(3) 0.61890(7) 0.0221(6) Uani 1 1 d . . .
O2 O 0.3670(2) 0.2958(3) 0.74560(7) 0.0176(5) Uani 1 1 d . . .
O3 O 0.2452(2) 0.3012(2) 0.59138(7) 0.0167(5) Uani 1 1 d . . .
O4 O 0.3138(2) -0.2060(3) 0.55662(7) 0.0210(6) Uani 1 1 d . . .
O5 O 0.0359(3) -0.2441(3) 0.52439(9) 0.0359(7) Uani 1 1 d . . .
O6 O 0.5684(2) 0.2804(3) 0.67912(7) 0.0188(5) Uani 1 1 d . . .
N1 N 0.4702(3) 0.4845(3) 0.66265(8) 0.0149(6) Uani 1 1 d . . .
N2 N 0.2945(2) 0.2896(3) 0.67598(9) 0.0137(6) Uani 1 1 d . . .
H2N H 0.2914 0.3421 0.6534 0.016 Uiso 1 1 calc R . .
N3 N 0.2756(3) 0.0719(3) 0.56827(8) 0.0156(6) Uani 1 1 d . . .
H3N H 0.2678 -0.0200 0.5745 0.019 Uiso 1 1 calc R . .
N4 N 0.2428(3) -0.2632(3) 0.49043(9) 0.0168(6) Uani 1 1 d . . .
N5 N 0.0831(3) -0.4493(3) 0.56211(9) 0.0170(6) Uani 1 1 d . . .
H5N H 0.1262 -0.5293 0.5636 0.020 Uiso 1 1 calc R . .
C1 C 0.5476(3) 0.3873(4) 0.65065(10) 0.0165(8) Uani 1 1 d . . .
C2 C 0.4316(3) 0.4804(4) 0.70321(10) 0.0151(7) Uani 1 1 d . . .
H2 H 0.5042 0.4896 0.7254 0.018 Uiso 1 1 calc R . .
C3 C 0.3542(3) 0.6178(4) 0.70276(10) 0.0194(8) Uani 1 1 d . . .
H3A H 0.2693 0.5988 0.6901 0.023 Uiso 1 1 calc R . .
H3B H 0.3566 0.6561 0.7311 0.023 Uiso 1 1 calc R . .
C4 C 0.4143(3) 0.7231(4) 0.67628(12) 0.0220(8) Uani 1 1 d . . .
H4A H 0.3577 0.8008 0.6648 0.026 Uiso 1 1 calc R . .
H4B H 0.4873 0.7676 0.6927 0.026 Uiso 1 1 calc R . .
C5 C 0.4473(3) 0.6270(4) 0.64188(10) 0.0189(7) Uani 1 1 d . . .
H5A H 0.3799 0.6211 0.6182 0.023 Uiso 1 1 calc R . .
H5B H 0.5203 0.6634 0.6320 0.023 Uiso 1 1 calc R . .
C6 C 0.3627(3) 0.3443(4) 0.71076(9) 0.0130(6) Uani 1 1 d . . .
C7 C 0.2278(3) 0.1590(4) 0.67147(10) 0.0140(7) Uani 1 1 d . . .
C8 C 0.2001(3) 0.0967(4) 0.63174(10) 0.0145(7) Uani 1 1 d . . .
C9 C 0.1356(3) -0.0330(4) 0.62684(11) 0.0174(8) Uani 1 1 d . . .
H9 H 0.1169 -0.0757 0.6002 0.021 Uiso 1 1 calc R . .
C10 C 0.0983(3) -0.1005(4) 0.66018(11) 0.0196(8) Uani 1 1 d . . .
H10 H 0.0536 -0.1883 0.6564 0.023 Uiso 1 1 calc R . .
C11 C 0.1268(3) -0.0387(4) 0.69919(11) 0.0189(8) Uani 1 1 d . . .
H11 H 0.1028 -0.0856 0.7223 0.023 Uiso 1 1 calc R . .
C12 C 0.1902(3) 0.0910(4) 0.70490(11) 0.0182(8) Uani 1 1 d . . .
H12 H 0.2077 0.1333 0.7317 0.022 Uiso 1 1 calc R . .
C13 C 0.2415(3) 0.1668(4) 0.59540(10) 0.0148(8) Uani 1 1 d . . .
C14 C 0.3219(3) 0.0973(4) 0.53146(10) 0.0143(7) Uani 1 1 d . . .
C15 C 0.3340(3) -0.0235(4) 0.50634(10) 0.0152(8) Uani 1 1 d . . .
C16 C 0.3869(3) -0.0047(4) 0.47120(10) 0.0158(7) Uani 1 1 d . . .
H16 H 0.3977 -0.0858 0.4544 0.019 Uiso 1 1 calc R . .
C17 C 0.4238(3) 0.1316(4) 0.46064(10) 0.0197(7) Uani 1 1 d . . .
H17 H 0.4611 0.1435 0.4369 0.024 Uiso 1 1 calc R . .
C18 C 0.4063(3) 0.2495(4) 0.48455(11) 0.0206(8) Uani 1 1 d . . .
H18 H 0.4285 0.3432 0.4765 0.025 Uiso 1 1 calc R . .
C19 C 0.3571(3) 0.2343(4) 0.51991(10) 0.0179(8) Uani 1 1 d . . .
H19 H 0.3471 0.3165 0.5364 0.021 Uiso 1 1 calc R . .
C20 C 0.2972(3) -0.1709(4) 0.51935(10) 0.0156(7) Uani 1 1 d . . .
C21 C 0.1913(3) -0.3956(4) 0.50495(11) 0.0208(8) Uani 1 1 d . . .
H21 H 0.2556 -0.4580 0.5209 0.025 Uiso 1 1 calc R . .
C22 C 0.1325(4) -0.4696(4) 0.46470(12) 0.0288(9) Uani 1 1 d . . .
H22A H 0.0623 -0.5290 0.4690 0.035 Uiso 1 1 calc R . .
H22B H 0.1911 -0.5318 0.4535 0.035 Uiso 1 1 calc R . .
C23 C 0.0930(4) -0.3405(4) 0.43589(12) 0.0288(9) Uani 1 1 d . . .
H23A H 0.0817 -0.3701 0.4065 0.035 Uiso 1 1 calc R . .
H23B H 0.0169 -0.2976 0.4417 0.035 Uiso 1 1 calc R . .
C24 C 0.1972(3) -0.2352(4) 0.44618(11) 0.0209(8) Uani 1 1 d . . .
H24A H 0.2603 -0.2545 0.4292 0.025 Uiso 1 1 calc R . .
H24B H 0.1693 -0.1338 0.4417 0.025 Uiso 1 1 calc R . .
C25 C 0.0962(3) -0.3539(4) 0.53144(11) 0.0223(8) Uani 1 1 d . . .
C26 C 0.0058(3) -0.4308(4) 0.59193(11) 0.0170(7) Uani 1 1 d . . .
C27 C -0.0981(3) -0.3478(4) 0.58471(11) 0.0209(8) Uani 1 1 d . . .
H27 H -0.1220 -0.3019 0.5587 0.025 Uiso 1 1 calc R . .
C28 C -0.1678(3) -0.3319(4) 0.61602(11) 0.0205(8) Uani 1 1 d . . .
H28 H -0.2394 -0.2753 0.6113 0.025 Uiso 1 1 calc R . .
C29 C -0.1321(3) -0.3986(4) 0.65351(11) 0.0191(8) Uani 1 1 d . . .
C30 C -0.0303(3) -0.4846(4) 0.66099(11) 0.0195(8) Uani 1 1 d . . .
H30 H -0.0073 -0.5314 0.6869 0.023 Uiso 1 1 calc R . .
C31 C 0.0377(3) -0.5011(4) 0.62981(11) 0.0209(8) Uani 1 1 d . . .
H31 H 0.1072 -0.5613 0.6343 0.025 Uiso 1 1 calc R . .
C32 C 0.6409(3) 0.1512(4) 0.67328(11) 0.0203(8) Uani 1 1 d . . .
C33 C 0.6305(4) 0.0638(4) 0.71138(12) 0.0273(9) Uani 1 1 d . . .
H33A H 0.6596 0.1216 0.7361 0.041 Uiso 1 1 calc R . .
H33B H 0.6794 -0.0243 0.7118 0.041 Uiso 1 1 calc R . .
H33C H 0.5459 0.0373 0.7110 0.041 Uiso 1 1 calc R . .
C34 C 0.5843(4) 0.0709(5) 0.63409(12) 0.0297(9) Uani 1 1 d . . .
H34A H 0.5001 0.0475 0.6356 0.045 Uiso 1 1 calc R . .
H34B H 0.6293 -0.0187 0.6316 0.045 Uiso 1 1 calc R . .
H34C H 0.5873 0.1325 0.6099 0.045 Uiso 1 1 calc R . .
C35 C 0.7707(3) 0.1964(5) 0.67282(13) 0.0292(9) Uani 1 1 d . . .
H35A H 0.7735 0.2603 0.6491 0.044 Uiso 1 1 calc R . .
H35B H 0.8200 0.1101 0.6705 0.044 Uiso 1 1 calc R . .
H35C H 0.8024 0.2479 0.6985 0.044 Uiso 1 1 calc R . .
Br1' Br -0.42115(3) 1.35017(4) 0.810692(10) 0.01898(9) Uani 1 1 d . . .
O1' O 0.4564(2) 0.5915(3) 0.88047(7) 0.0224(6) Uani 1 1 d . . .
O2' O 0.0889(2) 0.6704(3) 0.75533(7) 0.0201(6) Uani 1 1 d . . .
O3' O 0.1506(2) 0.6855(3) 0.91001(7) 0.0166(5) Uani 1 1 d . . .
O4' O 0.2544(2) 1.1901(3) 0.94584(7) 0.0196(6) Uani 1 1 d . . .
O5' O 0.0164(2) 1.2266(3) 0.98167(8) 0.0297(7) Uani 1 1 d . . .
O6' O 0.3747(2) 0.7031(3) 0.81957(7) 0.0179(5) Uani 1 1 d . . .
N1' N 0.2927(3) 0.4994(3) 0.83785(9) 0.0164(6) Uani 1 1 d . . .
N2' N 0.1038(2) 0.6917(3) 0.82583(8) 0.0141(6) Uani 1 1 d . . .
H2'N H 0.1284 0.6423 0.8487 0.017 Uiso 1 1 calc R . .
N3' N 0.2061(2) 0.9128(3) 0.93287(8) 0.0149(6) Uani 1 1 d . . .
H3'N H 0.1927 1.0049 0.9269 0.018 Uiso 1 1 calc R . .
N4' N 0.2591(2) 1.2451(3) 1.01260(8) 0.0142(6) Uani 1 1 d . . .
N5' N 0.0235(2) 1.4318(3) 0.94336(8) 0.0153(6) Uani 1 1 d . . .
H5'N H 0.0648 1.5120 0.9416 0.018 Uiso 1 1 calc R . .
C1' C 0.3824(3) 0.5972(4) 0.84873(10) 0.0176(8) Uani 1 1 d . . .
C2' C 0.2109(3) 0.4985(4) 0.79794(11) 0.0153(7) Uani 1 1 d . . .
H2' H 0.2591 0.4892 0.7751 0.018 Uiso 1 1 calc R . .
C3' C 0.1373(3) 0.3584(4) 0.80046(10) 0.0185(7) Uani 1 1 d . . .
H3C H 0.0654 0.3772 0.8134 0.022 Uiso 1 1 calc R . .
H3D H 0.1111 0.3161 0.7727 0.022 Uiso 1 1 calc R . .
C4' C 0.2263(3) 0.2590(4) 0.82741(11) 0.0213(8) Uani 1 1 d . . .
H4C H 0.1834 0.1820 0.8402 0.026 Uiso 1 1 calc R . .
H4D H 0.2827 0.2134 0.8111 0.026 Uiso 1 1 calc R . .
C5' C 0.2928(3) 0.3604(4) 0.86013(10) 0.0203(7) Uani 1 1 d . . .
H5C H 0.2498 0.3692 0.8840 0.024 Uiso 1 1 calc R . .
H5D H 0.3762 0.3263 0.8701 0.024 Uiso 1 1 calc R . .
C6' C 0.1298(3) 0.6312(4) 0.79033(10) 0.0144(7) Uani 1 1 d . . .
C7' C 0.0437(3) 0.8210(4) 0.83082(10) 0.0142(7) Uani 1 1 d . . .
C8' C 0.0636(3) 0.8891(4) 0.87023(10) 0.0153(7) Uani 1 1 d . . .
C9' C 0.0052(3) 1.0202(4) 0.87516(11) 0.0162(7) Uani 1 1 d . . .
H9' H 0.0178 1.0659 0.9015 0.019 Uiso 1 1 calc R . .
C10' C -0.0699(3) 1.0844(4) 0.84277(11) 0.0187(8) Uani 1 1 d . . .
H10' H -0.1085 1.1736 0.8467 0.022 Uiso 1 1 calc R . .
C11' C -0.0890(3) 1.0176(4) 0.80431(11) 0.0226(8) Uani 1 1 d . . .
H11' H -0.1408 1.0619 0.7819 0.027 Uiso 1 1 calc R . .
C12' C -0.0335(3) 0.8872(4) 0.79813(11) 0.0198(8) Uani 1 1 d . . .
H12' H -0.0479 0.8427 0.7716 0.024 Uiso 1 1 calc R . .
C13' C 0.1437(3) 0.8190(4) 0.90626(10) 0.0142(8) Uani 1 1 d . . .
C14' C 0.2900(3) 0.8854(4) 0.96905(10) 0.0156(8) Uani 1 1 d . . .
C15' C 0.3290(3) 1.0058(4) 0.99460(10) 0.0148(7) Uani 1 1 d . . .
C16' C 0.4191(3) 0.9841(4) 1.02901(10) 0.0153(7) Uani 1 1 d . . .
H16' H 0.4484 1.0645 1.0459 0.018 Uiso 1 1 calc R . .
C17' C 0.4668(3) 0.8471(5) 1.03907(10) 0.0188(7) Uani 1 1 d . . .
H17' H 0.5286 0.8342 1.0624 0.023 Uiso 1 1 calc R . .
C18' C 0.4233(3) 0.7298(4) 1.01471(11) 0.0196(8) Uani 1 1 d . . .
H18' H 0.4532 0.6354 1.0220 0.023 Uiso 1 1 calc R . .
C19' C 0.3365(3) 0.7493(4) 0.97975(10) 0.0163(8) Uani 1 1 d . . .
H19' H 0.3085 0.6683 0.9630 0.020 Uiso 1 1 calc R . .
C20' C 0.2795(3) 1.1535(4) 0.98289(10) 0.0148(7) Uani 1 1 d . . .
C21' C 0.1917(3) 1.3793(4) 0.99899(10) 0.0164(8) Uani 1 1 d . . .
H21' H 0.2383 1.4433 0.9828 0.020 Uiso 1 1 calc R . .
C22' C 0.1761(3) 1.4494(4) 1.04013(11) 0.0227(8) Uani 1 1 d . . .
H22D H 0.2457 1.5126 1.0508 0.027 Uiso 1 1 calc R . .
H22C H 0.1011 1.5076 1.0369 0.027 Uiso 1 1 calc R . .
C23' C 0.1696(3) 1.3218(4) 1.06887(11) 0.0216(8) Uani 1 1 d . . .
H23C H 0.1900 1.3515 1.0982 0.026 Uiso 1 1 calc R . .
H23D H 0.0882 1.2775 1.0640 0.026 Uiso 1 1 calc R . .
C24' C 0.2633(3) 1.2184(4) 1.05731(10) 0.0174(7) Uani 1 1 d . . .
H24C H 0.3444 1.2400 1.0732 0.021 Uiso 1 1 calc R . .
H24D H 0.2424 1.1166 1.0625 0.021 Uiso 1 1 calc R . .
C25' C 0.0685(3) 1.3371(4) 0.97366(10) 0.0174(7) Uani 1 1 d . . .
C26' C -0.0845(3) 1.4137(4) 0.91406(10) 0.0140(7) Uani 1 1 d . . .
C27' C -0.1794(3) 1.3264(4) 0.92132(10) 0.0162(7) Uani 1 1 d . . .
H27' H -0.1756 1.2780 0.9471 0.019 Uiso 1 1 calc R . .
C28' C -0.2797(3) 1.3106(4) 0.89054(10) 0.0173(8) Uani 1 1 d . . .
H28' H -0.3444 1.2499 0.8951 0.021 Uiso 1 1 calc R . .
C29' C -0.2861(3) 1.3822(4) 0.85341(10) 0.0172(8) Uani 1 1 d . . .
C30' C -0.1948(3) 1.4739(4) 0.84641(11) 0.0179(8) Uani 1 1 d . . .
H30' H -0.2008 1.5252 0.8210 0.021 Uiso 1 1 calc R . .
C31' C -0.0939(3) 1.4902(4) 0.87706(11) 0.0164(7) Uani 1 1 d . . .
H31' H -0.0309 1.5540 0.8727 0.020 Uiso 1 1 calc R . .
C32' C 0.4533(3) 0.8324(4) 0.82602(11) 0.0206(8) Uani 1 1 d . . .
C33' C 0.4051(4) 0.9238(4) 0.78861(11) 0.0230(8) Uani 1 1 d . . .
H33D H 0.4141 0.8711 0.7634 0.035 Uiso 1 1 calc R . .
H33E H 0.4504 1.0149 0.7898 0.035 Uiso 1 1 calc R . .
H33F H 0.3195 0.9448 0.7884 0.035 Uiso 1 1 calc R . .
C34' C 0.4351(4) 0.9114(4) 0.86570(11) 0.0244(9) Uani 1 1 d . . .
H34E H 0.3498 0.9370 0.8639 0.037 Uiso 1 1 calc R . .
H34D H 0.4843 0.9996 0.8690 0.037 Uiso 1 1 calc R . .
H34F H 0.4597 0.8478 0.8896 0.037 Uiso 1 1 calc R . .
C35' C 0.5831(3) 0.7881(5) 0.82595(13) 0.0274(9) Uani 1 1 d . . .
H35D H 0.6105 0.7243 0.8496 0.041 Uiso 1 1 calc R . .
H35E H 0.6343 0.8747 0.8280 0.041 Uiso 1 1 calc R . .
H35F H 0.5886 0.7367 0.8002 0.041 Uiso 1 1 calc R . .

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 0.02231(18) 0.0335(2) 0.0253(2) -0.00769(18) 0.00815(15) -0.00232(17)
O1 0.0289(14) 0.0230(15) 0.0159(13) 0.0001(10) 0.0082(11) 0.0005(11)
O2 0.0252(13) 0.0174(13) 0.0104(12) -0.0015(10) 0.0035(10) -0.0038(10)
O3 0.0260(13) 0.0091(13) 0.0145(12) 0.0005(9) 0.0024(10) 0.0007(10)
O4 0.0361(15) 0.0140(13) 0.0130(13) 0.0014(10) 0.0047(11) 0.0033(11)
O5 0.0439(17) 0.0234(16) 0.0458(18) 0.0176(14) 0.0232(15) 0.0153(14)
O6 0.0215(13) 0.0159(13) 0.0199(13) 0.0024(11) 0.0063(10) 0.0045(10)
N1 0.0198(15) 0.0138(16) 0.0109(14) 0.0008(12) 0.0023(12) -0.0007(12)
N2 0.0184(14) 0.0114(14) 0.0115(15) 0.0020(11) 0.0029(12) -0.0008(12)
N3 0.0258(15) 0.0087(14) 0.0131(15) -0.0002(12) 0.0060(12) -0.0008(12)
N4 0.0235(15) 0.0119(15) 0.0158(15) 0.0012(12) 0.0053(12) 0.0007(12)
N5 0.0226(15) 0.0101(15) 0.0193(16) 0.0017(12) 0.0066(12) 0.0041(12)
C1 0.0185(17) 0.017(2) 0.0135(17) -0.0008(14) 0.0019(14) -0.0031(14)
C2 0.0204(18) 0.0175(19) 0.0066(16) -0.0019(14) 0.0005(13) -0.0018(15)
C3 0.0254(18) 0.018(2) 0.0156(17) -0.0046(16) 0.0066(14) -0.0007(16)
C4 0.026(2) 0.013(2) 0.027(2) 0.0012(16) 0.0060(16) 0.0005(15)
C5 0.0235(17) 0.0166(18) 0.0162(17) 0.0061(16) 0.0020(13) -0.0002(16)
C6 0.0151(15) 0.0108(16) 0.0127(16) 0.0005(15) 0.0016(12) 0.0043(15)
C7 0.0135(16) 0.0120(19) 0.0166(17) -0.0017(14) 0.0029(13) 0.0013(13)
C8 0.0122(16) 0.0157(19) 0.0147(17) 0.0018(14) 0.0001(13) 0.0039(14)
C9 0.0177(18) 0.0163(18) 0.0168(18) -0.0033(15) -0.0006(14) 0.0033(15)
C10 0.0198(18) 0.0165(19) 0.022(2) 0.0018(15) 0.0032(15) -0.0050(15)
C11 0.0241(19) 0.0182(19) 0.0156(18) 0.0013(15) 0.0064(15) -0.0011(16)
C12 0.0203(17) 0.020(2) 0.0149(18) 0.0008(14) 0.0041(14) -0.0025(15)
C13 0.0138(16) 0.019(2) 0.0107(16) -0.0011(14) -0.0017(13) 0.0000(14)
C14 0.0128(15) 0.018(2) 0.0110(16) -0.0001(14) 0.0006(12) -0.0018(14)
C15 0.0157(17) 0.0172(19) 0.0121(17) 0.0007(14) 0.0002(14) 0.0013(15)
C16 0.0121(17) 0.022(2) 0.0136(17) -0.0013(15) 0.0042(14) -0.0011(14)
C17 0.0186(17) 0.028(2) 0.0130(16) 0.0013(17) 0.0033(13) -0.0035(17)
C18 0.0215(19) 0.021(2) 0.0175(19) 0.0012(16) -0.0026(15) -0.0086(16)
C19 0.0242(19) 0.0159(19) 0.0140(18) -0.0013(15) 0.0044(15) -0.0035(15)
C20 0.0189(17) 0.0118(19) 0.0173(17) -0.0009(15) 0.0066(13) 0.0040(14)
C21 0.0259(19) 0.014(2) 0.0229(19) 0.0011(15) 0.0062(15) 0.0020(15)
C22 0.040(2) 0.017(2) 0.031(2) -0.0047(17) 0.0105(19) -0.0094(18)
C23 0.034(2) 0.024(2) 0.026(2) -0.0018(17) 0.0014(17) -0.0101(18)
C24 0.0254(19) 0.019(2) 0.0168(19) -0.0001(15) -0.0003(15) -0.0012(15)
C25 0.0283(19) 0.0136(19) 0.026(2) 0.0005(17) 0.0058(15) -0.0011(17)
C26 0.0195(17) 0.0114(17) 0.0205(19) -0.0040(14) 0.0048(14) -0.0044(14)
C27 0.0250(18) 0.017(2) 0.0192(18) 0.0009(16) -0.0001(14) -0.0048(16)
C28 0.0157(17) 0.015(2) 0.030(2) -0.0057(15) 0.0006(15) 0.0008(14)
C29 0.0184(17) 0.018(2) 0.0212(19) -0.0080(15) 0.0052(14) -0.0082(15)
C30 0.0224(19) 0.0182(19) 0.0185(19) -0.0007(15) 0.0051(15) -0.0041(15)
C31 0.0185(18) 0.017(2) 0.027(2) -0.0006(16) 0.0026(15) -0.0008(15)
C32 0.0199(17) 0.017(2) 0.0241(19) 0.0008(16) 0.0046(14) 0.0052(15)
C33 0.030(2) 0.016(2) 0.034(2) 0.0036(18) 0.0010(17) 0.0030(17)
C34 0.033(2) 0.027(2) 0.029(2) -0.0039(18) 0.0030(17) -0.0003(18)
C35 0.025(2) 0.026(2) 0.038(2) -0.0001(19) 0.0097(18) 0.0035(17)
Br1' 0.01870(17) 0.02109(19) 0.01560(17) -0.00169(15) -0.00153(13) -0.00005(15)
O1' 0.0257(13) 0.0235(15) 0.0160(13) 0.0026(11) -0.0024(11) 0.0019(11)
O2' 0.0261(13) 0.0216(15) 0.0120(12) 0.0015(10) 0.0015(10) 0.0037(11)
O3' 0.0226(13) 0.0113(13) 0.0155(12) 0.0008(10) 0.0019(10) -0.0010(10)
O4' 0.0282(13) 0.0180(13) 0.0108(12) 0.0013(10) -0.0018(10) -0.0052(11)
O5' 0.0265(14) 0.0216(16) 0.0355(16) 0.0126(13) -0.0106(12) -0.0074(12)
O6' 0.0209(12) 0.0146(13) 0.0168(13) 0.0031(10) -0.0010(10) -0.0026(10)
N1' 0.0209(16) 0.0126(15) 0.0160(15) 0.0037(12) 0.0042(12) 0.0014(12)
N2' 0.0205(15) 0.0135(15) 0.0084(14) 0.0011(12) 0.0025(11) 0.0024(12)
N3' 0.0194(15) 0.0085(14) 0.0160(15) -0.0008(12) 0.0008(12) 0.0021(12)
N4' 0.0178(14) 0.0113(15) 0.0125(14) 0.0018(12) -0.0002(12) 0.0011(12)
N5' 0.0170(14) 0.0114(15) 0.0166(15) 0.0002(12) 0.0002(12) -0.0018(12)
C1' 0.0220(18) 0.0145(19) 0.0169(18) -0.0010(14) 0.0048(14) 0.0051(14)
C2' 0.0176(18) 0.0129(19) 0.0161(18) -0.0023(14) 0.0051(14) -0.0014(14)
C3' 0.0228(17) 0.0136(18) 0.0200(17) -0.0041(17) 0.0058(14) -0.0013(16)
C4' 0.029(2) 0.016(2) 0.021(2) 0.0035(16) 0.0100(16) -0.0024(16)
C5' 0.0288(19) 0.0155(18) 0.0180(17) 0.0034(16) 0.0085(14) 0.0030(17)
C6' 0.0157(16) 0.0129(17) 0.0151(17) -0.0025(15) 0.0043(13) -0.0027(15)
C7' 0.0165(16) 0.0132(19) 0.0144(16) -0.0012(14) 0.0071(13) -0.0011(14)
C8' 0.0173(17) 0.0128(19) 0.0168(18) 0.0019(14) 0.0054(14) -0.0022(13)
C9' 0.0201(18) 0.0136(18) 0.0162(18) -0.0028(14) 0.0063(14) -0.0024(14)
C10' 0.0173(17) 0.0166(19) 0.0224(19) -0.0013(15) 0.0038(14) 0.0013(14)
C11' 0.0206(19) 0.028(2) 0.0180(19) 0.0030(16) 0.0001(15) 0.0074(16)
C12' 0.0194(17) 0.025(2) 0.0148(17) -0.0023(15) 0.0012(14) -0.0011(15)
C13' 0.0133(16) 0.016(2) 0.0147(17) 0.0009(14) 0.0073(13) -0.0004(13)
C14' 0.0158(16) 0.022(2) 0.0099(16) -0.0005(14) 0.0054(13) 0.0017(14)
C15' 0.0162(18) 0.0167(19) 0.0125(17) -0.0014(14) 0.0054(14) -0.0026(14)
C16' 0.0163(17) 0.0174(19) 0.0131(17) -0.0032(14) 0.0046(14) -0.0037(14)
C17' 0.0158(16) 0.028(2) 0.0124(16) 0.0007(18) 0.0013(13) 0.0048(17)
C18' 0.0229(19) 0.018(2) 0.0194(19) 0.0003(16) 0.0077(15) 0.0067(15)
C19' 0.0205(18) 0.0143(18) 0.0137(18) -0.0036(14) 0.0018(14) 0.0013(15)
C20' 0.0116(15) 0.0152(19) 0.0172(18) -0.0018(15) 0.0012(13) -0.0030(14)
C21' 0.0187(17) 0.010(2) 0.0186(18) 0.0033(14) -0.0013(14) -0.0017(14)
C22' 0.024(2) 0.019(2) 0.022(2) -0.0050(16) -0.0036(15) 0.0010(16)
C23' 0.0241(18) 0.022(2) 0.0183(18) 0.0005(15) 0.0028(14) 0.0053(16)
C24' 0.0241(19) 0.0122(18) 0.0154(18) 0.0031(14) 0.0021(14) 0.0006(14)
C25' 0.0187(17) 0.0140(18) 0.0185(17) -0.0011(16) 0.0002(13) 0.0030(16)
C26' 0.0177(17) 0.0094(16) 0.0140(17) -0.0024(14) 0.0001(14) 0.0067(14)
C27' 0.0207(17) 0.017(2) 0.0113(16) 0.0003(14) 0.0025(13) 0.0043(15)
C28' 0.0179(17) 0.017(2) 0.0178(18) -0.0014(14) 0.0048(14) -0.0009(14)
C29' 0.0138(16) 0.021(2) 0.0164(17) -0.0043(14) 0.0002(13) 0.0021(14)
C30' 0.0212(18) 0.0158(19) 0.0161(18) 0.0029(15) 0.0018(14) 0.0044(15)
C31' 0.0155(17) 0.0114(18) 0.0224(19) 0.0009(14) 0.0036(14) 0.0016(14)
C32' 0.0227(18) 0.017(2) 0.0216(18) 0.0001(16) 0.0027(14) -0.0013(16)
C33' 0.033(2) 0.0127(19) 0.024(2) -0.0021(16) 0.0052(16) -0.0030(16)
C34' 0.033(2) 0.019(2) 0.021(2) -0.0017(16) 0.0043(17) -0.0007(17)
C35' 0.022(2) 0.028(2) 0.032(2) -0.0043(18) 0.0057(17) -0.0008(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
Br1 C29 1.911(3) . ?
O1 C1 1.213(4) . ?
O2 C6 1.221(4) . ?
O3 C13 1.249(4) . ?
O4 C20 1.248(4) . ?
O5 C25 1.220(5) . ?
O6 C1 1.351(4) . ?
O6 C32 1.475(4) . ?
N1 C1 1.355(4) . ?
N1 C2 1.468(4) . ?
N1 C5 1.483(5) . ?
N2 C6 1.359(4) . ?
N2 C7 1.414(4) . ?
N2 H2N 0.8800 . ?
N3 C13 1.350(4) . ?
N3 C14 1.413(4) . ?
N3 H3N 0.8800 . ?
N4 C20 1.342(4) . ?
N4 C21 1.466(5) . ?
N4 C24 1.478(4) . ?
N5 C25 1.363(5) . ?
N5 C26 1.425(4) . ?
N5 H5N 0.8800 . ?
C2 C6 1.518(5) . ?
C2 C3 1.537(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.534(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.530(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C12 1.390(5) . ?
C7 C8 1.410(5) . ?
C8 C9 1.394(5) . ?
C8 C13 1.498(5) . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C19 1.397(5) . ?
C14 C15 1.407(5) . ?
C15 C16 1.394(5) . ?
C15 C20 1.505(5) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.533(5) . ?
C21 C25 1.536(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.539(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.382(5) . ?
C26 C31 1.393(5) . ?
C27 C28 1.402(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(5) . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.509(5) . ?
C32 C35 1.520(5) . ?
C32 C34 1.526(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Br1' C29' 1.906(3) . ?
O1' C1' 1.218(4) . ?
O2' C6' 1.217(4) . ?
O3' C13' 1.239(4) . ?
O4' C20' 1.247(4) . ?
O5' C25' 1.227(5) . ?
O6' C1' 1.360(4) . ?
O6' C32' 1.478(4) . ?
N1' C1' 1.355(5) . ?
N1' C2' 1.466(4) . ?
N1' C5' 1.476(5) . ?
N2' C6' 1.367(4) . ?
N2' C7' 1.395(4) . ?
N2' H2'N 0.8800 . ?
N3' C13' 1.340(4) . ?
N3' C14' 1.407(4) . ?
N3' H3'N 0.8800 . ?
N4' C20' 1.339(4) . ?
N4' C24' 1.480(4) . ?
N4' C21' 1.482(4) . ?
N5' C25' 1.356(4) . ?
N5' C26' 1.424(4) . ?
N5' H5'N 0.8800 . ?
C2' C6' 1.522(5) . ?
C2' C3' 1.544(5) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.524(5) . ?
C3' H3C 0.9900 . ?
C3' H3D 0.9900 . ?
C4' C5' 1.522(5) . ?
C4' H4C 0.9900 . ?
C4' H4D 0.9900 . ?
C5' H5C 0.9900 . ?
C5' H5D 0.9900 . ?
C7' C12' 1.400(5) . ?
C7' C8' 1.420(5) . ?
C8' C9' 1.399(5) . ?
C8' C13' 1.505(5) . ?
C9' C10' 1.374(5) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.388(5) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.386(5) . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
C14' C19' 1.383(5) . ?
C14' C15' 1.416(5) . ?
C15' C16' 1.396(5) . ?
C15' C20' 1.498(5) . ?
C16' C17' 1.391(5) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.385(5) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.385(5) . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C21' C22' 1.533(5) . ?
C21' C25' 1.538(4) . ?
C21' H21' 1.0000 . ?
C22' C23' 1.518(5) . ?
C22' H22D 0.9900 . ?
C22' H22C 0.9900 . ?
C23' C24' 1.517(5) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C26' C27' 1.389(5) . ?
C26' C31' 1.393(5) . ?
C27' C28' 1.387(5) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.377(5) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.379(5) . ?
C30' C31' 1.390(5) . ?
C30' H30' 0.9500 . ?
C31' H31' 0.9500 . ?
C32' C33' 1.512(5) . ?
C32' C35' 1.516(5) . ?
C32' C34' 1.535(5) . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 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
C1 O6 C32 122.3(3) . . ?
C1 N1 C2 123.3(3) . . ?
C1 N1 C5 121.6(3) . . ?
C2 N1 C5 112.6(3) . . ?
C6 N2 C7 128.2(3) . . ?
C6 N2 H2N 115.9 . . ?
C7 N2 H2N 115.9 . . ?
C13 N3 C14 130.0(3) . . ?
C13 N3 H3N 115.0 . . ?
C14 N3 H3N 115.0 . . ?
C20 N4 C21 117.2(3) . . ?
C20 N4 C24 128.6(3) . . ?
C21 N4 C24 112.0(3) . . ?
C25 N5 C26 125.7(3) . . ?
C25 N5 H5N 117.2 . . ?
C26 N5 H5N 117.2 . . ?
O1 C1 O6 126.2(3) . . ?
O1 C1 N1 124.7(3) . . ?
O6 C1 N1 109.1(3) . . ?
N1 C2 C6 114.0(3) . . ?
N1 C2 C3 102.9(3) . . ?
C6 C2 C3 112.4(3) . . ?
N1 C2 H2 109.1 . . ?
C6 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C4 C3 C2 103.0(3) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 C3 103.6(3) . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
N1 C5 C4 102.7(3) . . ?
N1 C5 H5A 111.2 . . ?
C4 C5 H5A 111.2 . . ?
N1 C5 H5B 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
O2 C6 N2 125.2(3) . . ?
O2 C6 C2 121.1(3) . . ?
N2 C6 C2 113.7(3) . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 N2 122.0(3) . . ?
C8 C7 N2 118.3(3) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 C13 120.3(3) . . ?
C7 C8 C13 120.6(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O3 C13 N3 123.8(3) . . ?
O3 C13 C8 122.2(3) . . ?
N3 C13 C8 113.9(3) . . ?
C19 C14 C15 119.9(3) . . ?
C19 C14 N3 123.0(3) . . ?
C15 C14 N3 117.1(3) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 C20 121.5(3) . . ?
C14 C15 C20 119.5(3) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
O4 C20 N4 120.1(3) . . ?
O4 C20 C15 120.7(3) . . ?
N4 C20 C15 119.2(3) . . ?
N4 C21 C22 103.2(3) . . ?
N4 C21 C25 109.0(3) . . ?
C22 C21 C25 111.1(3) . . ?
N4 C21 H21 111.1 . . ?
C22 C21 H21 111.1 . . ?
C25 C21 H21 111.1 . . ?
C21 C22 C23 102.7(3) . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 103.2(3) . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
N4 C24 C23 103.4(3) . . ?
N4 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
N4 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.0 . . ?
O5 C25 N5 123.4(3) . . ?
O5 C25 C21 121.2(3) . . ?
N5 C25 C21 115.4(3) . . ?
C27 C26 C31 119.5(3) . . ?
C27 C26 N5 123.0(3) . . ?
C31 C26 N5 117.5(3) . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 Br1 119.1(3) . . ?
C30 C29 Br1 119.2(3) . . ?
C29 C30 C31 118.5(3) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C30 C31 C26 121.1(3) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
O6 C32 C33 101.7(3) . . ?
O6 C32 C35 109.4(3) . . ?
C33 C32 C35 111.4(3) . . ?
O6 C32 C34 110.0(3) . . ?
C33 C32 C34 111.0(3) . . ?
C35 C32 C34 112.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1' O6' C32' 121.0(3) . . ?
C1' N1' C2' 124.4(3) . . ?
C1' N1' C5' 120.7(3) . . ?
C2' N1' C5' 112.6(3) . . ?
C6' N2' C7' 128.8(3) . . ?
C6' N2' H2'N 115.6 . . ?
C7' N2' H2'N 115.6 . . ?
C13' N3' C14' 129.4(3) . . ?
C13' N3' H3'N 115.3 . . ?
C14' N3' H3'N 115.3 . . ?
C20' N4' C24' 129.5(3) . . ?
C20' N4' C21' 116.8(3) . . ?
C24' N4' C21' 111.5(3) . . ?
C25' N5' C26' 126.0(3) . . ?
C25' N5' H5'N 117.0 . . ?
C26' N5' H5'N 117.0 . . ?
O1' C1' N1' 124.4(3) . . ?
O1' C1' O6' 125.8(3) . . ?
N1' C1' O6' 109.8(3) . . ?
N1' C2' C6' 114.2(3) . . ?
N1' C2' C3' 102.6(3) . . ?
C6' C2' C3' 111.8(3) . . ?
N1' C2' H2' 109.4 . . ?
C6' C2' H2' 109.4 . . ?
C3' C2' H2' 109.4 . . ?
C4' C3' C2' 103.4(3) . . ?
C4' C3' H3C 111.1 . . ?
C2' C3' H3C 111.1 . . ?
C4' C3' H3D 111.1 . . ?
C2' C3' H3D 111.1 . . ?
H3C C3' H3D 109.1 . . ?
C5' C4' C3' 103.5(3) . . ?
C5' C4' H4C 111.1 . . ?
C3' C4' H4C 111.1 . . ?
C5' C4' H4D 111.1 . . ?
C3' C4' H4D 111.1 . . ?
H4C C4' H4D 109.0 . . ?
N1' C5' C4' 103.1(3) . . ?
N1' C5' H5C 111.1 . . ?
C4' C5' H5C 111.1 . . ?
N1' C5' H5D 111.1 . . ?
C4' C5' H5D 111.1 . . ?
H5C C5' H5D 109.1 . . ?
O2' C6' N2' 125.6(3) . . ?
O2' C6' C2' 120.9(3) . . ?
N2' C6' C2' 113.4(3) . . ?
N2' C7' C12' 122.2(3) . . ?
N2' C7' C8' 118.7(3) . . ?
C12' C7' C8' 119.0(3) . . ?
C9' C8' C7' 118.9(3) . . ?
C9' C8' C13' 120.7(3) . . ?
C7' C8' C13' 120.3(3) . . ?
C10' C9' C8' 121.5(3) . . ?
C10' C9' H9' 119.3 . . ?
C8' C9' H9' 119.3 . . ?
C9' C10' C11' 119.4(3) . . ?
C9' C10' H10' 120.3 . . ?
C11' C10' H10' 120.3 . . ?
C12' C11' C10' 121.0(3) . . ?
C12' C11' H11' 119.5 . . ?
C10' C11' H11' 119.5 . . ?
C11' C12' C7' 120.2(3) . . ?
C11' C12' H12' 119.9 . . ?
C7' C12' H12' 119.9 . . ?
O3' C13' N3' 124.1(3) . . ?
O3' C13' C8' 121.6(3) . . ?
N3' C13' C8' 114.2(3) . . ?
C19' C14' N3' 123.2(3) . . ?
C19' C14' C15' 119.8(3) . . ?
N3' C14' C15' 117.0(3) . . ?
C16' C15' C14' 118.4(3) . . ?
C16' C15' C20' 121.6(3) . . ?
C14' C15' C20' 119.9(3) . . ?
C17' C16' C15' 121.3(3) . . ?
C17' C16' H16' 119.4 . . ?
C15' C16' H16' 119.4 . . ?
C18' C17' C16' 119.3(3) . . ?
C18' C17' H17' 120.3 . . ?
C16' C17' H17' 120.3 . . ?
C17' C18' C19' 120.4(3) . . ?
C17' C18' H18' 119.8 . . ?
C19' C18' H18' 119.8 . . ?
C14' C19' C18' 120.7(3) . . ?
C14' C19' H19' 119.6 . . ?
C18' C19' H19' 119.6 . . ?
O4' C20' N4' 120.0(3) . . ?
O4' C20' C15' 120.6(3) . . ?
N4' C20' C15' 119.4(3) . . ?
N4' C21' C22' 102.5(3) . . ?
N4' C21' C25' 108.5(3) . . ?
C22' C21' C25' 110.8(3) . . ?
N4' C21' H21' 111.5 . . ?
C22' C21' H21' 111.5 . . ?
C25' C21' H21' 111.5 . . ?
C23' C22' C21' 104.1(3) . . ?
C23' C22' H22D 110.9 . . ?
C21' C22' H22D 110.9 . . ?
C23' C22' H22C 110.9 . . ?
C21' C22' H22C 110.9 . . ?
H22D C22' H22C 108.9 . . ?
C24' C23' C22' 102.9(3) . . ?
C24' C23' H23C 111.2 . . ?
C22' C23' H23C 111.2 . . ?
C24' C23' H23D 111.2 . . ?
C22' C23' H23D 111.2 . . ?
H23C C23' H23D 109.1 . . ?
N4' C24' C23' 103.7(3) . . ?
N4' C24' H24C 111.0 . . ?
C23' C24' H24C 111.0 . . ?
N4' C24' H24D 111.0 . . ?
C23' C24' H24D 111.0 . . ?
H24C C24' H24D 109.0 . . ?
O5' C25' N5' 124.1(3) . . ?
O5' C25' C21' 120.9(3) . . ?
N5' C25' C21' 115.0(3) . . ?
C27' C26' C31' 119.8(3) . . ?
C27' C26' N5' 122.9(3) . . ?
C31' C26' N5' 117.3(3) . . ?
C28' C27' C26' 119.2(3) . . ?
C28' C27' H27' 120.4 . . ?
C26' C27' H27' 120.4 . . ?
C29' C28' C27' 120.5(3) . . ?
C29' C28' H28' 119.8 . . ?
C27' C28' H28' 119.8 . . ?
C28' C29' C30' 120.9(3) . . ?
C28' C29' Br1' 119.4(3) . . ?
C30' C29' Br1' 119.7(3) . . ?
C29' C30' C31' 119.0(3) . . ?
C29' C30' H30' 120.5 . . ?
C31' C30' H30' 120.5 . . ?
C30' C31' C26' 120.5(3) . . ?
C30' C31' H31' 119.8 . . ?
C26' C31' H31' 119.8 . . ?
O6' C32' C33' 102.2(3) . . ?
O6' C32' C35' 109.5(3) . . ?
C33' C32' C35' 111.2(3) . . ?
O6' C32' C34' 110.0(3) . . ?
C33' C32' C34' 110.0(3) . . ?
C35' C32' C34' 113.3(3) . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C32' C34' H34E 109.5 . . ?
C32' C34' H34D 109.5 . . ?
H34E C34' H34D 109.5 . . ?
C32' C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
C32' C35' H35D 109.5 . . ?
C32' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C32' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 O6 C1 O1 -3.9(5) . . . . ?
C32 O6 C1 N1 174.7(3) . . . . ?
C2 N1 C1 O1 -173.4(3) . . . . ?
C5 N1 C1 O1 -12.6(5) . . . . ?
C2 N1 C1 O6 8.0(4) . . . . ?
C5 N1 C1 O6 168.8(3) . . . . ?
C1 N1 C2 C6 -62.4(4) . . . . ?
C5 N1 C2 C6 135.2(3) . . . . ?
C1 N1 C2 C3 175.6(3) . . . . ?
C5 N1 C2 C3 13.2(4) . . . . ?
N1 C2 C3 C4 -31.9(3) . . . . ?
C6 C2 C3 C4 -155.0(3) . . . . ?
C2 C3 C4 C5 39.3(3) . . . . ?
C1 N1 C5 C4 -151.7(3) . . . . ?
C2 N1 C5 C4 11.0(4) . . . . ?
C3 C4 C5 N1 -30.8(3) . . . . ?
C7 N2 C6 O2 -8.6(5) . . . . ?
C7 N2 C6 C2 174.3(3) . . . . ?
N1 C2 C6 O2 149.9(3) . . . . ?
C3 C2 C6 O2 -93.4(4) . . . . ?
N1 C2 C6 N2 -32.9(4) . . . . ?
C3 C2 C6 N2 83.8(3) . . . . ?
C6 N2 C7 C12 22.2(5) . . . . ?
C6 N2 C7 C8 -157.4(3) . . . . ?
C12 C7 C8 C9 -0.3(5) . . . . ?
N2 C7 C8 C9 179.3(3) . . . . ?
C12 C7 C8 C13 -179.0(3) . . . . ?
N2 C7 C8 C13 0.6(4) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C13 C8 C9 C10 179.0(3) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C10 C11 C12 C7 -1.3(5) . . . . ?
C8 C7 C12 C11 0.8(5) . . . . ?
N2 C7 C12 C11 -178.8(3) . . . . ?
C14 N3 C13 O3 0.8(5) . . . . ?
C14 N3 C13 C8 -178.3(3) . . . . ?
C9 C8 C13 O3 144.8(3) . . . . ?
C7 C8 C13 O3 -36.5(5) . . . . ?
C9 C8 C13 N3 -36.1(4) . . . . ?
C7 C8 C13 N3 142.6(3) . . . . ?
C13 N3 C14 C19 9.7(5) . . . . ?
C13 N3 C14 C15 -171.4(3) . . . . ?
C19 C14 C15 C16 3.2(5) . . . . ?
N3 C14 C15 C16 -175.7(3) . . . . ?
C19 C14 C15 C20 179.3(3) . . . . ?
N3 C14 C15 C20 0.4(5) . . . . ?
C14 C15 C16 C17 -1.8(5) . . . . ?
C20 C15 C16 C17 -177.8(3) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C16 C17 C18 C19 2.7(5) . . . . ?
C17 C18 C19 C14 -1.3(5) . . . . ?
C15 C14 C19 C18 -1.7(5) . . . . ?
N3 C14 C19 C18 177.2(3) . . . . ?
C21 N4 C20 O4 7.7(5) . . . . ?
C24 N4 C20 O4 169.2(3) . . . . ?
C21 N4 C20 C15 -170.4(3) . . . . ?
C24 N4 C20 C15 -8.9(5) . . . . ?
C16 C15 C20 O4 139.9(3) . . . . ?
C14 C15 C20 O4 -36.0(5) . . . . ?
C16 C15 C20 N4 -41.9(5) . . . . ?
C14 C15 C20 N4 142.1(3) . . . . ?
C20 N4 C21 C22 177.3(3) . . . . ?
C24 N4 C21 C22 12.8(4) . . . . ?
C20 N4 C21 C25 59.2(4) . . . . ?
C24 N4 C21 C25 -105.3(3) . . . . ?
N4 C21 C22 C23 -31.9(4) . . . . ?
C25 C21 C22 C23 84.8(4) . . . . ?
C21 C22 C23 C24 39.6(4) . . . . ?
C20 N4 C24 C23 -150.4(3) . . . . ?
C21 N4 C24 C23 11.9(4) . . . . ?
C22 C23 C24 N4 -31.5(4) . . . . ?
C26 N5 C25 O5 -5.0(6) . . . . ?
C26 N5 C25 C21 176.5(3) . . . . ?
N4 C21 C25 O5 31.9(5) . . . . ?
C22 C21 C25 O5 -81.1(5) . . . . ?
N4 C21 C25 N5 -149.5(3) . . . . ?
C22 C21 C25 N5 97.4(4) . . . . ?
C25 N5 C26 C27 26.7(5) . . . . ?
C25 N5 C26 C31 -153.7(3) . . . . ?
C31 C26 C27 C28 2.0(5) . . . . ?
N5 C26 C27 C28 -178.4(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C30 -1.7(5) . . . . ?
C27 C28 C29 Br1 177.5(3) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
Br1 C29 C30 C31 -178.1(3) . . . . ?
C29 C30 C31 C26 1.1(5) . . . . ?
C27 C26 C31 C30 -2.6(5) . . . . ?
N5 C26 C31 C30 177.7(3) . . . . ?
C1 O6 C32 C33 -176.8(3) . . . . ?
C1 O6 C32 C35 65.4(4) . . . . ?
C1 O6 C32 C34 -59.1(4) . . . . ?
C2' N1' C1' O1' -173.9(3) . . . . ?
C5' N1' C1' O1' -12.4(5) . . . . ?
C2' N1' C1' O6' 7.7(4) . . . . ?
C5' N1' C1' O6' 169.1(3) . . . . ?
C32' O6' C1' O1' -5.3(5) . . . . ?
C32' O6' C1' N1' 173.1(3) . . . . ?
C1' N1' C2' C6' -64.3(4) . . . . ?
C5' N1' C2' C6' 132.9(3) . . . . ?
C1' N1' C2' C3' 174.6(3) . . . . ?
C5' N1' C2' C3' 11.8(4) . . . . ?
N1' C2' C3' C4' -30.9(3) . . . . ?
C6' C2' C3' C4' -153.7(3) . . . . ?
C2' C3' C4' C5' 39.0(3) . . . . ?
C1' N1' C5' C4' -151.3(3) . . . . ?
C2' N1' C5' C4' 12.2(4) . . . . ?
C3' C4' C5' N1' -31.4(3) . . . . ?
C7' N2' C6' O2' -11.4(6) . . . . ?
C7' N2' C6' C2' 172.6(3) . . . . ?
N1' C2' C6' O2' 154.9(3) . . . . ?
C3' C2' C6' O2' -89.2(4) . . . . ?
N1' C2' C6' N2' -28.9(4) . . . . ?
C3' C2' C6' N2' 87.0(3) . . . . ?
C6' N2' C7' C12' 21.1(5) . . . . ?
C6' N2' C7' C8' -157.5(3) . . . . ?
N2' C7' C8' C9' 178.8(3) . . . . ?
C12' C7' C8' C9' 0.1(5) . . . . ?
N2' C7' C8' C13' -2.8(5) . . . . ?
C12' C7' C8' C13' 178.5(3) . . . . ?
C7' C8' C9' C10' -0.4(5) . . . . ?
C13' C8' C9' C10' -178.8(3) . . . . ?
C8' C9' C10' C11' 0.3(5) . . . . ?
C9' C10' C11' C12' 0.1(6) . . . . ?
C10' C11' C12' C7' -0.4(6) . . . . ?
N2' C7' C12' C11' -178.4(3) . . . . ?
C8' C7' C12' C11' 0.3(5) . . . . ?
C14' N3' C13' O3' 0.6(6) . . . . ?
C14' N3' C13' C8' -178.7(3) . . . . ?
C9' C8' C13' O3' 145.5(3) . . . . ?
C7' C8' C13' O3' -32.9(5) . . . . ?
C9' C8' C13' N3' -35.2(4) . . . . ?
C7' C8' C13' N3' 146.4(3) . . . . ?
C13' N3' C14' C19' 10.6(6) . . . . ?
C13' N3' C14' C15' -170.9(3) . . . . ?
C19' C14' C15' C16' 3.4(5) . . . . ?
N3' C14' C15' C16' -175.1(3) . . . . ?
C19' C14' C15' C20' 179.5(3) . . . . ?
N3' C14' C15' C20' 1.0(5) . . . . ?
C14' C15' C16' C17' -2.3(5) . . . . ?
C20' C15' C16' C17' -178.4(3) . . . . ?
C15' C16' C17' C18' -0.6(5) . . . . ?
C16' C17' C18' C19' 2.4(5) . . . . ?
N3' C14' C19' C18' 176.8(3) . . . . ?
C15' C14' C19' C18' -1.7(5) . . . . ?
C17' C18' C19' C14' -1.3(5) . . . . ?
C24' N4' C20' O4' 169.4(3) . . . . ?
C21' N4' C20' O4' 8.0(4) . . . . ?
C24' N4' C20' C15' -8.8(5) . . . . ?
C21' N4' C20' C15' -170.2(3) . . . . ?
C16' C15' C20' O4' 141.4(3) . . . . ?
C14' C15' C20' O4' -34.6(5) . . . . ?
C16' C15' C20' N4' -40.5(5) . . . . ?
C14' C15' C20' N4' 143.5(3) . . . . ?
C20' N4' C21' C22' 175.4(3) . . . . ?
C24' N4' C21' C22' 10.8(4) . . . . ?
C20' N4' C21' C25' 58.1(4) . . . . ?
C24' N4' C21' C25' -106.5(3) . . . . ?
N4' C21' C22' C23' -30.9(3) . . . . ?
C25' C21' C22' C23' 84.8(3) . . . . ?
C21' C22' C23' C24' 39.6(3) . . . . ?
C20' N4' C24' C23' -148.7(3) . . . . ?
C21' N4' C24' C23' 13.5(4) . . . . ?
C22' C23' C24' N4' -32.3(3) . . . . ?
C26' N5' C25' O5' -5.6(6) . . . . ?
C26' N5' C25' C21' 175.8(3) . . . . ?
N4' C21' C25' O5' 32.7(4) . . . . ?
C22' C21' C25' O5' -79.2(4) . . . . ?
N4' C21' C25' N5' -148.7(3) . . . . ?
C22' C21' C25' N5' 99.4(3) . . . . ?
C25' N5' C26' C27' 24.5(5) . . . . ?
C25' N5' C26' C31' -156.7(3) . . . . ?
C31' C26' C27' C28' 3.5(5) . . . . ?
N5' C26' C27' C28' -177.7(3) . . . . ?
C26' C27' C28' C29' -0.9(5) . . . . ?
C27' C28' C29' C30' -1.8(5) . . . . ?
C27' C28' C29' Br1' 176.7(3) . . . . ?
C28' C29' C30' C31' 1.8(5) . . . . ?
Br1' C29' C30' C31' -176.6(3) . . . . ?
C29' C30' C31' C26' 0.7(5) . . . . ?
C27' C26' C31' C30' -3.4(5) . . . . ?
N5' C26' C31' C30' 177.7(3) . . . . ?
C1' O6' C32' C33' -174.6(3) . . . . ?
C1' O6' C32' C35' 67.4(4) . . . . ?
C1' O6' C32' C34' -57.8(4) . . . . ?

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
N5' H5'N O3' 0.88 2.22 3.042(4) 156.0 1_565
N5 H5N O3 0.88 2.16 2.991(4) 158.2 1_545
C4' H4D O2 0.99 2.60 3.355(4) 132.7 .
C2' H2' O2 1.00 2.45 3.248(4) 136.6 .
N3' H3'N O4' 0.88 1.91 2.636(4) 138.9 .
N2' H2'N O3' 0.88 2.03 2.722(4) 135.3 .
N3 H3N O4 0.88 1.91 2.640(4) 138.7 .
N2 H2N O3 0.88 2.05 2.738(4) 134.5 .
C5 H5A O4 0.99 2.58 3.320(4) 131.3 1_565
C11 H11 O2' 0.95 2.52 3.324(4) 143.0 1_545
C16 H16 O1 0.95 2.44 3.152(4) 131.7 2_646
C22 H22A O5 0.99 2.30 3.219(5) 153.9 2_546
C31 H31 O3 0.95 2.60 3.370(4) 138.9 1_545
C31 H31 N2 0.95 2.69 3.588(5) 158.7 1_545
C5' H5C O4' 0.99 2.61 3.313(4) 127.9 1_545
C16' H16' O1' 0.95 2.48 3.216(4) 134.0 2_657
C22' H22C O5' 0.99 2.43 3.349(5) 153.3 2_557
C31' H31' O3' 0.95 2.51 3.310(4) 142.5 1_565
C31' H31' N2' 0.95 2.66 3.534(5) 153.5 1_565

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 948400'
#######################################################################
#
#                 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_comp_2b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            peptide
_chemical_melting_point          503
_chemical_formula_moiety         'C35 H38 Br N5 O6'
_chemical_formula_sum            'C35 H38 Br N5 O6'
_chemical_formula_weight         704.61
_chemical_absolute_configuration rmad

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           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   11.2356(6)
_cell_length_b                   9.2098(5)
_cell_length_c                   32.8244(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.774(2)
_cell_angle_gamma                90.00
_cell_volume                     3347.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.05

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4675
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_process_details   'bruker sadabs'

_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  'CCD Area Detector'
_diffrn_measurement_device       'Bruker Smart APEX II'
_diffrn_measurement_method       'Phi and Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41276
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13026
_reflns_number_gt                11766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2003)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'

_refine_special_details          
; 
 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^)+(0.0000P)^2^+0.0000P] 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    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   0.005(3)
_refine_ls_number_reflns         13026
_refine_ls_number_parameters     853
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.002
_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 -0.419596(18) -0.09258(2) 0.810636(6) 0.02083(5) Uani 1 1 d . . .
O1 O 0.45734(13) 0.66650(15) 0.88037(4) 0.0246(4) Uani 1 1 d . . .
O2 O 0.09079(13) 0.58676(14) 0.75546(4) 0.0206(3) Uani 1 1 d . . .
O3 O 0.15170(12) 0.57226(14) 0.91009(4) 0.0175(3) Uani 1 1 d . . .
O4 O 0.25443(13) 0.06651(14) 0.94590(4) 0.0203(3) Uani 1 1 d . . .
O5 O 0.01583(14) 0.02966(16) 0.98156(5) 0.0318(4) Uani 1 1 d . . .
O6 O 0.37627(12) 0.55456(14) 0.81978(4) 0.0188(3) Uani 1 1 d . . .
N1 N 0.29387(15) 0.75878(17) 0.83786(5) 0.0162(4) Uani 1 1 d . . .
N2 N 0.10551(15) 0.56594(18) 0.82599(5) 0.0154(4) Uani 1 1 d . . .
H2N H 0.1306 0.6152 0.8488 0.019 Uiso 1 1 calc R . .
N3 N 0.20683(14) 0.34417(18) 0.93284(5) 0.0155(4) Uani 1 1 d . . .
H3N H 0.1936 0.2519 0.9268 0.019 Uiso 1 1 calc R . .
N4 N 0.25803(14) 0.01151(17) 1.01254(5) 0.0146(4) Uani 1 1 d . . .
N5 N 0.02361(15) -0.17546(17) 0.94327(5) 0.0174(4) Uani 1 1 d . . .
H5N H 0.0651 -0.2556 0.9415 0.021 Uiso 1 1 calc R . .
C1 C 0.38371(19) 0.6604(2) 0.84884(6) 0.0183(5) Uani 1 1 d . . .
C2 C 0.21267(18) 0.7595(2) 0.79817(6) 0.0151(5) Uani 1 1 d . . .
H2 H 0.2611 0.7688 0.7754 0.018 Uiso 1 1 calc R . .
C3 C 0.13918(18) 0.8998(2) 0.80062(6) 0.0203(5) Uani 1 1 d . . .
H3A H 0.1131 0.9422 0.7728 0.024 Uiso 1 1 calc R . .
H3B H 0.0671 0.8811 0.8135 0.024 Uiso 1 1 calc R . .
C4 C 0.2282(2) 0.9995(2) 0.82758(6) 0.0231(5) Uani 1 1 d . . .
H4A H 0.2848 1.0450 0.8113 0.028 Uiso 1 1 calc R . .
H4B H 0.1854 1.0767 0.8403 0.028 Uiso 1 1 calc R . .
C5 C 0.2939(2) 0.8980(2) 0.86002(6) 0.0232(5) Uani 1 1 d . . .
H5A H 0.3773 0.9321 0.8700 0.028 Uiso 1 1 calc R . .
H5B H 0.2507 0.8894 0.8838 0.028 Uiso 1 1 calc R . .
C6 C 0.13098(17) 0.6262(2) 0.79044(6) 0.0163(4) Uani 1 1 d . . .
C7 C 0.04456(17) 0.4358(2) 0.83093(6) 0.0140(5) Uani 1 1 d . . .
C8 C 0.06452(17) 0.3686(2) 0.87021(6) 0.0135(5) Uani 1 1 d . . .
C9 C 0.00609(18) 0.2378(2) 0.87506(6) 0.0165(5) Uani 1 1 d . . .
H9 H 0.0186 0.1921 0.9014 0.020 Uiso 1 1 calc R . .
C10 C -0.06911(19) 0.1733(2) 0.84273(6) 0.0220(5) Uani 1 1 d . . .
H10 H -0.1075 0.0836 0.8466 0.026 Uiso 1 1 calc R . .
C11 C -0.0881(2) 0.2407(2) 0.80443(7) 0.0219(5) Uani 1 1 d . . .
H11 H -0.1404 0.1969 0.7820 0.026 Uiso 1 1 calc R . .
C12 C -0.03245(18) 0.3704(2) 0.79835(6) 0.0198(5) Uani 1 1 d . . .
H12 H -0.0466 0.4153 0.7719 0.024 Uiso 1 1 calc R . .
C13 C 0.14405(17) 0.4387(2) 0.90612(6) 0.0135(5) Uani 1 1 d . . .
C14 C 0.29029(18) 0.3715(2) 0.96898(6) 0.0157(5) Uani 1 1 d . . .
C15 C 0.32891(18) 0.2515(2) 0.99465(6) 0.0139(5) Uani 1 1 d . . .
C16 C 0.41841(18) 0.2730(2) 1.02894(6) 0.0164(5) Uani 1 1 d . . .
H16 H 0.4474 0.1923 1.0458 0.020 Uiso 1 1 calc R . .
C17 C 0.46632(17) 0.4099(3) 1.03906(6) 0.0195(4) Uani 1 1 d . . .
H17 H 0.5281 0.4227 1.0624 0.023 Uiso 1 1 calc R . .
C18 C 0.42299(19) 0.5272(2) 1.01475(6) 0.0209(5) Uani 1 1 d . . .
H18 H 0.4527 0.6217 1.0222 0.025 Uiso 1 1 calc R . .
C19 C 0.33690(19) 0.5087(2) 0.97969(6) 0.0181(5) Uani 1 1 d . . .
H19 H 0.3095 0.5900 0.9629 0.022 Uiso 1 1 calc R . .
C20 C 0.27942(17) 0.1035(2) 0.98294(6) 0.0149(4) Uani 1 1 d . . .
C21 C 0.19088(18) -0.1225(2) 0.99904(6) 0.0179(5) Uani 1 1 d . . .
H21 H 0.2375 -0.1865 0.9828 0.021 Uiso 1 1 calc R . .
C22 C 0.1753(2) -0.1934(2) 1.03998(6) 0.0238(5) Uani 1 1 d . . .
H22A H 0.1000 -0.2513 1.0368 0.029 Uiso 1 1 calc R . .
H22B H 0.2447 -0.2570 1.0505 0.029 Uiso 1 1 calc R . .
C23 C 0.16934(19) -0.0647(2) 1.06871(6) 0.0231(5) Uani 1 1 d . . .
H23A H 0.0880 -0.0200 1.0639 0.028 Uiso 1 1 calc R . .
H23B H 0.1899 -0.0942 1.0981 0.028 Uiso 1 1 calc R . .
C24 C 0.26341(18) 0.0389(2) 1.05702(6) 0.0177(5) Uani 1 1 d . . .
H24A H 0.2428 0.1411 1.0622 0.021 Uiso 1 1 calc R . .
H24B H 0.3447 0.0171 1.0727 0.021 Uiso 1 1 calc R . .
C25 C 0.06786(18) -0.0799(2) 0.97370(6) 0.0190(5) Uani 1 1 d . . .
C26 C -0.08384(17) -0.1567(2) 0.91410(6) 0.0138(4) Uani 1 1 d . . .
C27 C -0.17915(18) -0.0702(2) 0.92119(6) 0.0171(5) Uani 1 1 d . . .
H27 H -0.1760 -0.0226 0.9470 0.021 Uiso 1 1 calc R . .
C28 C -0.27931(18) -0.0535(2) 0.89038(6) 0.0173(5) Uani 1 1 d . . .
H28 H -0.3440 0.0075 0.8950 0.021 Uiso 1 1 calc R . .
C29 C -0.28546(18) -0.1249(2) 0.85317(6) 0.0164(5) Uani 1 1 d . . .
C30 C -0.19343(18) -0.2168(2) 0.84625(6) 0.0186(5) Uani 1 1 d . . .
H30 H -0.1990 -0.2683 0.8209 0.022 Uiso 1 1 calc R . .
C31 C -0.09279(18) -0.2322(2) 0.87694(6) 0.0179(5) Uani 1 1 d . . .
H31 H -0.0292 -0.2952 0.8725 0.021 Uiso 1 1 calc R . .
C32 C 0.45433(18) 0.4244(2) 0.82619(6) 0.0204(5) Uani 1 1 d . . .
C33 C 0.4367(2) 0.3461(2) 0.86552(7) 0.0277(6) Uani 1 1 d . . .
H33A H 0.4642 0.4086 0.8894 0.042 Uiso 1 1 calc R . .
H33B H 0.4836 0.2559 0.8682 0.042 Uiso 1 1 calc R . .
H33C H 0.3509 0.3235 0.8642 0.042 Uiso 1 1 calc R . .
C34 C 0.4062(2) 0.3328(2) 0.78861(6) 0.0256(5) Uani 1 1 d . . .
H34A H 0.3199 0.3145 0.7878 0.038 Uiso 1 1 calc R . .
H34B H 0.4497 0.2402 0.7902 0.038 Uiso 1 1 calc R . .
H34C H 0.4178 0.3846 0.7635 0.038 Uiso 1 1 calc R . .
C35 C 0.58468(19) 0.4694(3) 0.82641(7) 0.0301(6) Uani 1 1 d . . .
H35A H 0.5905 0.5214 0.8008 0.045 Uiso 1 1 calc R . .
H35B H 0.6360 0.3828 0.8285 0.045 Uiso 1 1 calc R . .
H35C H 0.6115 0.5330 0.8501 0.045 Uiso 1 1 calc R . .
Br1' Br -0.223310(19) 0.62753(3) 0.697014(7) 0.02986(6) Uani 1 1 d . . .
O1' O 0.59026(13) -0.13766(15) 0.61872(4) 0.0240(4) Uani 1 1 d . . .
O2' O 0.36821(12) -0.03797(14) 0.74545(4) 0.0183(3) Uani 1 1 d . . .
O3' O 0.24651(12) -0.04319(13) 0.59160(4) 0.0172(3) Uani 1 1 d . . .
O4' O 0.31399(13) 0.46488(14) 0.55667(4) 0.0231(4) Uani 1 1 d . . .
O5' O 0.03634(15) 0.50266(18) 0.52480(5) 0.0395(4) Uani 1 1 d . . .
O6' O 0.57054(12) -0.02244(15) 0.67900(4) 0.0209(3) Uani 1 1 d . . .
N1' N 0.47133(15) -0.22746(17) 0.66262(5) 0.0157(4) Uani 1 1 d . . .
N2' N 0.29585(14) -0.03187(17) 0.67601(5) 0.0145(4) Uani 1 1 d . . .
H2'N H 0.2928 -0.0844 0.6535 0.017 Uiso 1 1 calc R . .
N3' N 0.27638(15) 0.18591(17) 0.56844(5) 0.0160(4) Uani 1 1 d . . .
H3'N H 0.2682 0.2780 0.5746 0.019 Uiso 1 1 calc R . .
N4' N 0.24225(15) 0.52114(17) 0.49078(5) 0.0168(4) Uani 1 1 d . . .
N5' N 0.08345(15) 0.70747(17) 0.56255(5) 0.0191(4) Uani 1 1 d . . .
H5'N H 0.1266 0.7876 0.5640 0.023 Uiso 1 1 calc R . .
C1' C 0.54886(18) -0.1295(2) 0.65048(6) 0.0192(5) Uani 1 1 d . . .
C2' C 0.43348(19) -0.2234(2) 0.70317(6) 0.0162(5) Uani 1 1 d . . .
H2' H 0.5062 -0.2327 0.7253 0.019 Uiso 1 1 calc R . .
C3' C 0.35625(19) -0.3606(2) 0.70269(6) 0.0222(5) Uani 1 1 d . . .
H3'A H 0.3588 -0.3992 0.7310 0.027 Uiso 1 1 calc R . .
H3'B H 0.2712 -0.3412 0.6902 0.027 Uiso 1 1 calc R . .
C4' C 0.4153(2) -0.4655(2) 0.67620(6) 0.0239(5) Uani 1 1 d . . .
H4'A H 0.4883 -0.5106 0.6925 0.029 Uiso 1 1 calc R . .
H4'B H 0.3584 -0.5430 0.6647 0.029 Uiso 1 1 calc R . .
C5' C 0.44815(19) -0.3695(2) 0.64201(6) 0.0219(5) Uani 1 1 d . . .
H5'A H 0.5210 -0.4061 0.6321 0.026 Uiso 1 1 calc R . .
H5'B H 0.3807 -0.3634 0.6184 0.026 Uiso 1 1 calc R . .
C6' C 0.36436(16) -0.0865(2) 0.71070(6) 0.0137(4) Uani 1 1 d . . .
C7' C 0.22913(17) 0.0983(2) 0.67159(6) 0.0145(5) Uani 1 1 d . . .
C8' C 0.20110(17) 0.1609(2) 0.63181(6) 0.0139(4) Uani 1 1 d . . .
C9' C 0.13615(18) 0.2903(2) 0.62726(6) 0.0169(5) Uani 1 1 d . . .
H9' H 0.1167 0.3328 0.6006 0.020 Uiso 1 1 calc R . .
C10' C 0.09924(19) 0.3583(2) 0.66036(6) 0.0205(5) Uani 1 1 d . . .
H10' H 0.0551 0.4466 0.6566 0.025 Uiso 1 1 calc R . .
C11' C 0.12752(19) 0.2960(2) 0.69920(6) 0.0206(5) Uani 1 1 d . . .
H11' H 0.1029 0.3424 0.7223 0.025 Uiso 1 1 calc R . .
C12' C 0.19131(18) 0.1667(2) 0.70481(6) 0.0181(5) Uani 1 1 d . . .
H12' H 0.2093 0.1247 0.7316 0.022 Uiso 1 1 calc R . .
C13' C 0.24276(17) 0.0903(2) 0.59563(6) 0.0147(5) Uani 1 1 d . . .
C14' C 0.32248(18) 0.1604(2) 0.53173(6) 0.0153(5) Uani 1 1 d . . .
C15' C 0.33370(18) 0.2815(2) 0.50651(6) 0.0147(5) Uani 1 1 d . . .
C16' C 0.38630(18) 0.2624(2) 0.47143(6) 0.0174(5) Uani 1 1 d . . .
H16' H 0.3971 0.3438 0.4547 0.021 Uiso 1 1 calc R . .
C17' C 0.42298(17) 0.1269(2) 0.46068(6) 0.0206(5) Uani 1 1 d . . .
H17' H 0.4594 0.1154 0.4368 0.025 Uiso 1 1 calc R . .
C18' C 0.40666(18) 0.0080(2) 0.48469(6) 0.0198(5) Uani 1 1 d . . .
H18' H 0.4296 -0.0857 0.4767 0.024 Uiso 1 1 calc R . .
C19' C 0.35745(18) 0.0232(2) 0.52019(6) 0.0188(5) Uani 1 1 d . . .
H19' H 0.3475 -0.0592 0.5367 0.023 Uiso 1 1 calc R . .
C20' C 0.29660(18) 0.4289(2) 0.51952(6) 0.0169(5) Uani 1 1 d . . .
C21' C 0.19071(19) 0.6543(2) 0.50527(6) 0.0215(5) Uani 1 1 d . . .
H21' H 0.2552 0.7172 0.5210 0.026 Uiso 1 1 calc R . .
C22' C 0.1317(2) 0.7277(2) 0.46503(7) 0.0307(6) Uani 1 1 d . . .
H22D H 0.1900 0.7902 0.4538 0.037 Uiso 1 1 calc R . .
H22C H 0.0613 0.7871 0.4693 0.037 Uiso 1 1 calc R . .
C23' C 0.0924(2) 0.5986(2) 0.43637(7) 0.0314(6) Uani 1 1 d . . .
H23D H 0.0162 0.5558 0.4422 0.038 Uiso 1 1 calc R . .
H23C H 0.0812 0.6282 0.4070 0.038 Uiso 1 1 calc R . .
C24' C 0.19660(19) 0.4926(2) 0.44670(6) 0.0216(5) Uani 1 1 d . . .
H24D H 0.1684 0.3911 0.4423 0.026 Uiso 1 1 calc R . .
H24C H 0.2597 0.5115 0.4297 0.026 Uiso 1 1 calc R . .
C25' C 0.09592(19) 0.6122(2) 0.53207(7) 0.0233(5) Uani 1 1 d . . .
C26' C 0.00698(18) 0.6892(2) 0.59233(6) 0.0178(5) Uani 1 1 d . . .
C27' C -0.09772(18) 0.6069(2) 0.58518(7) 0.0218(5) Uani 1 1 d . . .
H27' H -0.1221 0.5617 0.5591 0.026 Uiso 1 1 calc R . .
C28' C -0.16734(18) 0.5905(2) 0.61622(6) 0.0214(5) Uani 1 1 d . . .
H28' H -0.2389 0.5337 0.6114 0.026 Uiso 1 1 calc R . .
C29' C -0.13161(18) 0.6570(2) 0.65383(6) 0.0199(5) Uani 1 1 d . . .
C30' C -0.02901(19) 0.7418(2) 0.66129(7) 0.0215(5) Uani 1 1 d . . .
H30' H -0.0054 0.7877 0.6873 0.026 Uiso 1 1 calc R . .
C31' C 0.03911(19) 0.7587(2) 0.63014(6) 0.0216(5) Uani 1 1 d . . .
H31' H 0.1089 0.8187 0.6347 0.026 Uiso 1 1 calc R . .
C32' C 0.64272(19) 0.1071(2) 0.67319(7) 0.0232(5) Uani 1 1 d . . .
C33' C 0.6327(2) 0.1947(2) 0.71124(7) 0.0306(6) Uani 1 1 d . . .
H33F H 0.5479 0.2194 0.7112 0.046 Uiso 1 1 calc R . .
H33E H 0.6801 0.2840 0.7113 0.046 Uiso 1 1 calc R . .
H33D H 0.6636 0.1376 0.7360 0.046 Uiso 1 1 calc R . .
C34' C 0.7721(2) 0.0615(3) 0.67236(8) 0.0324(6) Uani 1 1 d . . .
H34E H 0.8039 0.0087 0.6978 0.049 Uiso 1 1 calc R . .
H34D H 0.8217 0.1479 0.6703 0.049 Uiso 1 1 calc R . .
H34F H 0.7744 -0.0016 0.6485 0.049 Uiso 1 1 calc R . .
C35' C 0.5851(2) 0.1871(3) 0.63391(7) 0.0334(6) Uani 1 1 d . . .
H35F H 0.5888 0.1258 0.6098 0.050 Uiso 1 1 calc R . .
H35D H 0.6289 0.2778 0.6314 0.050 Uiso 1 1 calc R . .
H35E H 0.5005 0.2091 0.6354 0.050 Uiso 1 1 calc R . .

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 0.01823(11) 0.02459(11) 0.01791(12) 0.00187(10) -0.00196(9) 0.00045(10)
O1 0.0251(8) 0.0284(9) 0.0178(9) -0.0039(7) -0.0035(7) -0.0016(7)
O2 0.0276(8) 0.0214(8) 0.0118(8) -0.0009(6) 0.0002(7) -0.0036(7)
O3 0.0234(8) 0.0120(8) 0.0168(8) -0.0007(6) 0.0027(6) 0.0009(6)
O4 0.0308(9) 0.0162(7) 0.0124(8) -0.0007(6) -0.0007(7) 0.0043(7)
O5 0.0267(9) 0.0219(9) 0.0410(11) -0.0150(8) -0.0106(8) 0.0103(7)
O6 0.0210(8) 0.0167(7) 0.0172(8) -0.0026(6) -0.0012(7) 0.0036(6)
N1 0.0193(10) 0.0158(9) 0.0133(10) -0.0040(7) 0.0025(8) -0.0007(8)
N2 0.0216(10) 0.0166(9) 0.0081(9) -0.0032(7) 0.0027(8) -0.0025(8)
N3 0.0198(9) 0.0107(8) 0.0147(10) -0.0015(7) -0.0007(8) -0.0015(7)
N4 0.0185(9) 0.0113(8) 0.0131(10) -0.0013(7) -0.0003(8) -0.0009(7)
N5 0.0172(9) 0.0115(9) 0.0214(10) -0.0021(8) -0.0022(8) 0.0023(7)
C1 0.0200(11) 0.0196(12) 0.0158(13) 0.0009(9) 0.0044(10) -0.0049(9)
C2 0.0173(11) 0.0138(11) 0.0150(12) 0.0003(9) 0.0048(9) 0.0007(9)
C3 0.0250(11) 0.0159(10) 0.0209(12) 0.0018(10) 0.0064(9) -0.0019(10)
C4 0.0296(13) 0.0170(11) 0.0251(14) -0.0037(10) 0.0119(11) 0.0009(10)
C5 0.0308(12) 0.0185(11) 0.0216(12) -0.0074(10) 0.0084(10) -0.0055(11)
C6 0.0160(10) 0.0149(10) 0.0185(12) 0.0018(10) 0.0048(9) 0.0054(10)
C7 0.0135(10) 0.0143(11) 0.0151(11) -0.0017(9) 0.0046(9) 0.0026(8)
C8 0.0129(10) 0.0148(11) 0.0131(11) -0.0007(8) 0.0030(9) 0.0033(8)
C9 0.0166(11) 0.0171(11) 0.0163(12) 0.0022(9) 0.0038(9) 0.0026(9)
C10 0.0193(11) 0.0169(11) 0.0295(14) 0.0006(10) 0.0040(10) -0.0045(9)
C11 0.0224(12) 0.0243(12) 0.0171(13) -0.0014(10) -0.0021(10) -0.0065(10)
C12 0.0196(11) 0.0247(12) 0.0142(12) 0.0026(9) 0.0001(9) -0.0002(9)
C13 0.0134(10) 0.0162(12) 0.0126(11) 0.0009(8) 0.0067(9) 0.0007(8)
C14 0.0152(11) 0.0221(12) 0.0108(11) -0.0006(9) 0.0049(9) 0.0001(9)
C15 0.0152(11) 0.0159(11) 0.0114(12) 0.0024(9) 0.0047(9) 0.0028(9)
C16 0.0147(11) 0.0200(11) 0.0146(12) 0.0018(9) 0.0025(9) 0.0007(9)
C17 0.0158(10) 0.0305(12) 0.0117(11) 0.0023(11) 0.0007(8) -0.0035(11)
C18 0.0216(12) 0.0207(12) 0.0209(13) -0.0028(10) 0.0053(10) -0.0102(10)
C19 0.0203(12) 0.0176(11) 0.0168(12) 0.0015(9) 0.0040(10) -0.0017(9)
C20 0.0121(10) 0.0171(11) 0.0145(12) 0.0010(9) -0.0007(9) 0.0049(9)
C21 0.0205(11) 0.0131(11) 0.0184(12) -0.0022(9) -0.0011(9) 0.0007(9)
C22 0.0246(13) 0.0198(11) 0.0249(13) 0.0039(10) -0.0020(10) -0.0045(10)
C23 0.0243(12) 0.0244(13) 0.0202(12) 0.0013(10) 0.0022(10) -0.0050(10)
C24 0.0217(12) 0.0177(11) 0.0136(12) -0.0014(9) 0.0023(9) -0.0004(9)
C25 0.0202(11) 0.0153(10) 0.0197(12) 0.0018(10) -0.0013(9) -0.0030(10)
C26 0.0165(11) 0.0103(10) 0.0135(11) 0.0003(8) -0.0003(9) -0.0045(9)
C27 0.0199(11) 0.0160(11) 0.0154(11) 0.0006(9) 0.0028(9) -0.0050(9)
C28 0.0145(11) 0.0185(12) 0.0196(12) 0.0024(9) 0.0046(9) 0.0016(9)
C29 0.0171(11) 0.0163(11) 0.0149(12) 0.0048(9) 0.0001(9) -0.0038(9)
C30 0.0207(12) 0.0171(11) 0.0175(12) -0.0035(9) 0.0023(10) -0.0043(9)
C31 0.0156(11) 0.0142(10) 0.0241(13) 0.0017(9) 0.0038(10) 0.0014(9)
C32 0.0212(11) 0.0184(11) 0.0211(12) -0.0002(10) 0.0019(9) 0.0048(10)
C33 0.0342(14) 0.0221(12) 0.0269(14) 0.0031(10) 0.0052(11) -0.0007(11)
C34 0.0325(14) 0.0202(12) 0.0237(14) 0.0011(10) 0.0037(11) 0.0029(10)
C35 0.0236(13) 0.0337(14) 0.0340(15) 0.0037(11) 0.0074(11) 0.0046(11)
Br1' 0.02256(12) 0.03911(14) 0.02958(14) 0.00860(11) 0.00920(10) 0.00272(11)
O1' 0.0275(9) 0.0291(9) 0.0178(9) -0.0011(7) 0.0107(7) 0.0002(7)
O2' 0.0234(8) 0.0207(8) 0.0108(8) 0.0004(6) 0.0033(6) 0.0031(6)
O3' 0.0246(8) 0.0115(8) 0.0150(8) 0.0002(6) 0.0024(6) -0.0002(6)
O4' 0.0363(9) 0.0184(8) 0.0154(9) -0.0029(6) 0.0062(7) -0.0052(7)
O5' 0.0437(11) 0.0253(9) 0.0560(12) -0.0199(9) 0.0269(9) -0.0178(8)
O6' 0.0224(8) 0.0184(8) 0.0232(9) -0.0048(7) 0.0079(7) -0.0057(7)
N1' 0.0197(10) 0.0144(9) 0.0126(10) -0.0012(7) 0.0019(8) 0.0003(8)
N2' 0.0196(9) 0.0125(8) 0.0104(10) -0.0022(7) -0.0001(8) 0.0026(7)
N3' 0.0239(10) 0.0114(8) 0.0135(10) 0.0000(7) 0.0055(8) 0.0015(7)
N4' 0.0225(10) 0.0124(9) 0.0156(10) 0.0010(8) 0.0037(8) -0.0014(8)
N5' 0.0217(10) 0.0117(9) 0.0246(11) -0.0007(8) 0.0062(8) -0.0030(8)
C1' 0.0185(11) 0.0201(12) 0.0184(13) 0.0005(9) 0.0010(10) 0.0047(9)
C2' 0.0186(12) 0.0200(11) 0.0092(11) 0.0007(9) 0.0004(9) 0.0036(9)
C3' 0.0254(12) 0.0180(11) 0.0241(12) 0.0061(10) 0.0069(10) 0.0012(10)
C4' 0.0290(13) 0.0146(11) 0.0286(14) -0.0028(10) 0.0067(11) 0.0001(10)
C5' 0.0267(12) 0.0198(11) 0.0187(12) -0.0048(10) 0.0023(9) 0.0012(10)
C6' 0.0127(10) 0.0153(10) 0.0135(11) 0.0022(10) 0.0030(8) -0.0032(9)
C7' 0.0124(10) 0.0116(11) 0.0193(12) 0.0019(9) 0.0023(9) -0.0011(8)
C8' 0.0136(10) 0.0140(11) 0.0135(11) -0.0011(9) 0.0004(9) -0.0029(8)
C9' 0.0166(11) 0.0172(11) 0.0155(12) 0.0036(9) -0.0012(9) -0.0019(9)
C10' 0.0200(12) 0.0149(11) 0.0273(14) -0.0012(9) 0.0059(10) 0.0032(9)
C11' 0.0234(12) 0.0218(12) 0.0174(12) -0.0038(10) 0.0060(10) 0.0002(10)
C12' 0.0209(11) 0.0202(12) 0.0133(12) -0.0008(9) 0.0029(9) 0.0010(9)
C13' 0.0100(10) 0.0167(12) 0.0160(12) 0.0022(9) -0.0018(9) 0.0005(8)
C14' 0.0130(10) 0.0200(12) 0.0121(11) -0.0003(9) -0.0006(9) -0.0001(9)
C15' 0.0150(11) 0.0164(11) 0.0118(12) -0.0001(9) -0.0002(9) -0.0024(9)
C16' 0.0147(11) 0.0235(12) 0.0138(12) 0.0035(9) 0.0015(9) -0.0004(9)
C17' 0.0178(11) 0.0293(12) 0.0142(11) -0.0004(11) 0.0015(9) 0.0017(11)
C18' 0.0204(12) 0.0227(12) 0.0155(12) -0.0023(10) 0.0009(10) 0.0079(10)
C19' 0.0216(12) 0.0176(11) 0.0174(12) 0.0019(9) 0.0035(10) 0.0026(9)
C20' 0.0178(11) 0.0160(11) 0.0181(12) 0.0019(10) 0.0061(9) -0.0056(9)
C21' 0.0261(12) 0.0140(11) 0.0250(13) -0.0005(9) 0.0058(10) -0.0007(9)
C22' 0.0407(15) 0.0201(12) 0.0321(15) 0.0047(11) 0.0086(12) 0.0080(11)
C23' 0.0342(14) 0.0292(14) 0.0292(14) 0.0008(11) 0.0008(11) 0.0102(11)
C24' 0.0242(12) 0.0212(11) 0.0178(13) -0.0004(10) -0.0010(10) 0.0022(10)
C25' 0.0256(12) 0.0145(11) 0.0308(14) -0.0015(10) 0.0080(10) 0.0002(10)
C26' 0.0207(12) 0.0118(10) 0.0215(13) 0.0023(9) 0.0054(10) 0.0046(9)
C27' 0.0217(12) 0.0182(11) 0.0248(13) -0.0010(10) 0.0018(10) 0.0021(10)
C28' 0.0152(11) 0.0192(12) 0.0280(13) 0.0051(10) -0.0012(10) -0.0007(9)
C29' 0.0190(11) 0.0206(12) 0.0207(12) 0.0066(10) 0.0054(9) 0.0056(9)
C30' 0.0234(12) 0.0212(12) 0.0189(13) -0.0001(10) 0.0013(10) 0.0023(10)
C31' 0.0187(12) 0.0174(11) 0.0289(14) 0.0015(10) 0.0044(10) 0.0005(9)
C32' 0.0200(11) 0.0203(12) 0.0290(14) 0.0021(10) 0.0031(10) -0.0030(10)
C33' 0.0310(14) 0.0232(12) 0.0365(15) -0.0052(11) 0.0023(12) -0.0054(11)
C34' 0.0228(13) 0.0316(14) 0.0438(16) 0.0026(12) 0.0083(11) -0.0037(11)
C35' 0.0371(15) 0.0252(13) 0.0367(16) 0.0050(11) 0.0029(12) -0.0001(11)

_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 C29 1.8959(19) . ?
O1 C1 1.212(2) . ?
O2 C6 1.216(2) . ?
O3 C13 1.238(2) . ?
O4 C20 1.248(2) . ?
O5 C25 1.216(2) . ?
O6 C1 1.356(2) . ?
O6 C32 1.479(2) . ?
N1 C1 1.359(3) . ?
N1 C2 1.458(2) . ?
N1 C5 1.474(3) . ?
N2 C6 1.366(2) . ?
N2 C7 1.403(2) . ?
N2 H2N 0.8800 . ?
N3 C13 1.347(2) . ?
N3 C14 1.404(2) . ?
N3 H3N 0.8800 . ?
N4 C20 1.342(2) . ?
N4 C24 1.473(2) . ?
N4 C21 1.475(2) . ?
N5 C25 1.361(2) . ?
N5 C26 1.418(2) . ?
N5 H5N 0.8800 . ?
C2 C6 1.528(3) . ?
C2 C3 1.543(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.525(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C12 1.393(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.499(3) . ?
C9 C10 1.375(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C19 1.390(3) . ?
C14 C15 1.413(3) . ?
C15 C16 1.390(3) . ?
C15 C20 1.497(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.531(3) . ?
C21 C25 1.538(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.523(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.385(3) . ?
C26 C31 1.393(3) . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C34 1.516(3) . ?
C32 C33 1.521(3) . ?
C32 C35 1.521(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Br1' C29' 1.908(2) . ?
O1' C1' 1.214(2) . ?
O2' C6' 1.219(2) . ?
O3' C13' 1.238(2) . ?
O4' C20' 1.246(2) . ?
O5' C25' 1.212(3) . ?
O6' C1' 1.353(2) . ?
O6' C32' 1.473(2) . ?
N1' C1' 1.360(3) . ?
N1' C2' 1.465(2) . ?
N1' C5' 1.476(3) . ?
N2' C6' 1.358(2) . ?
N2' C7' 1.409(2) . ?
N2' H2'N 0.8800 . ?
N3' C13' 1.353(2) . ?
N3' C14' 1.410(2) . ?
N3' H3'N 0.8800 . ?
N4' C20' 1.337(2) . ?
N4' C21' 1.470(3) . ?
N4' C24' 1.474(2) . ?
N5' C25' 1.356(3) . ?
N5' C26' 1.417(3) . ?
N5' H5'N 0.8800 . ?
C2' C6' 1.523(3) . ?
C2' C3' 1.531(3) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.526(3) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C4' C5' 1.522(3) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C7' C12' 1.387(3) . ?
C7' C8' 1.413(3) . ?
C8' C9' 1.392(3) . ?
C8' C13' 1.497(3) . ?
C9' C10' 1.377(3) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.385(3) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.386(3) . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
C14' C19' 1.394(3) . ?
C14' C15' 1.408(3) . ?
C15' C16' 1.392(3) . ?
C15' C20' 1.503(3) . ?
C16' C17' 1.379(3) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.379(3) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.379(3) . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C21' C22' 1.531(3) . ?
C21' C25' 1.542(3) . ?
C21' H21' 1.0000 . ?
C22' C23' 1.534(3) . ?
C22' H22D 0.9900 . ?
C22' H22C 0.9900 . ?
C23' C24' 1.518(3) . ?
C23' H23D 0.9900 . ?
C23' H23C 0.9900 . ?
C24' H24D 0.9900 . ?
C24' H24C 0.9900 . ?
C26' C27' 1.385(3) . ?
C26' C31' 1.388(3) . ?
C27' C28' 1.394(3) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.376(3) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.379(3) . ?
C30' C31' 1.386(3) . ?
C30' H30' 0.9500 . ?
C31' H31' 0.9500 . ?
C32' C33' 1.507(3) . ?
C32' C34' 1.518(3) . ?
C32' C35' 1.530(3) . ?
C33' H33F 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 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
C1 O6 C32 121.20(15) . . ?
C1 N1 C2 124.33(16) . . ?
C1 N1 C5 120.78(17) . . ?
C2 N1 C5 112.59(15) . . ?
C6 N2 C7 128.55(18) . . ?
C6 N2 H2N 115.7 . . ?
C7 N2 H2N 115.7 . . ?
C13 N3 C14 129.39(17) . . ?
C13 N3 H3N 115.3 . . ?
C14 N3 H3N 115.3 . . ?
C20 N4 C24 128.86(17) . . ?
C20 N4 C21 117.16(16) . . ?
C24 N4 C21 111.98(16) . . ?
C25 N5 C26 125.43(17) . . ?
C25 N5 H5N 117.3 . . ?
C26 N5 H5N 117.3 . . ?
O1 C1 O6 125.87(19) . . ?
O1 C1 N1 124.34(19) . . ?
O6 C1 N1 109.78(17) . . ?
N1 C2 C6 114.31(16) . . ?
N1 C2 C3 102.52(15) . . ?
C6 C2 C3 111.70(16) . . ?
N1 C2 H2 109.4 . . ?
C6 C2 H2 109.4 . . ?
C3 C2 H2 109.4 . . ?
C4 C3 C2 103.32(16) . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 C3 103.30(17) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
N1 C5 C4 103.38(16) . . ?
N1 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
N1 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
O2 C6 N2 125.96(19) . . ?
O2 C6 C2 120.88(18) . . ?
N2 C6 C2 113.07(17) . . ?
C12 C7 N2 122.14(18) . . ?
C12 C7 C8 119.54(18) . . ?
N2 C7 C8 118.31(17) . . ?
C9 C8 C7 118.53(18) . . ?
C9 C8 C13 120.78(18) . . ?
C7 C8 C13 120.67(17) . . ?
C10 C9 C8 121.69(19) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 120.08(19) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O3 C13 N3 123.66(18) . . ?
O3 C13 C8 122.13(17) . . ?
N3 C13 C8 114.21(16) . . ?
C19 C14 N3 123.08(18) . . ?
C19 C14 C15 119.72(18) . . ?
N3 C14 C15 117.18(17) . . ?
C16 C15 C14 118.59(19) . . ?
C16 C15 C20 121.54(18) . . ?
C14 C15 C20 119.73(17) . . ?
C17 C16 C15 121.33(19) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.18(18) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O4 C20 N4 119.65(18) . . ?
O4 C20 C15 120.74(18) . . ?
N4 C20 C15 119.58(18) . . ?
N4 C21 C22 102.82(15) . . ?
N4 C21 C25 108.40(16) . . ?
C22 C21 C25 110.93(18) . . ?
N4 C21 H21 111.4 . . ?
C22 C21 H21 111.4 . . ?
C25 C21 H21 111.4 . . ?
C23 C22 C21 103.62(17) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C24 C23 C22 103.11(17) . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
N4 C24 C23 103.25(16) . . ?
N4 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
N4 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
O5 C25 N5 124.33(18) . . ?
O5 C25 C21 121.16(18) . . ?
N5 C25 C21 114.50(18) . . ?
C27 C26 C31 119.43(18) . . ?
C27 C26 N5 123.39(18) . . ?
C31 C26 N5 117.18(18) . . ?
C26 C27 C28 119.71(19) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.34(19) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.68(18) . . ?
C28 C29 Br1 119.45(15) . . ?
C30 C29 Br1 119.85(15) . . ?
C29 C30 C31 118.88(19) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C26 120.85(19) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
O6 C32 C34 102.35(15) . . ?
O6 C32 C33 110.19(17) . . ?
C34 C32 C33 110.31(19) . . ?
O6 C32 C35 109.09(18) . . ?
C34 C32 C35 111.47(18) . . ?
C33 C32 C35 112.91(18) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1' O6' C32' 122.60(16) . . ?
C1' N1' C2' 123.27(17) . . ?
C1' N1' C5' 121.71(16) . . ?
C2' N1' C5' 112.54(15) . . ?
C6' N2' C7' 128.16(17) . . ?
C6' N2' H2'N 115.9 . . ?
C7' N2' H2'N 115.9 . . ?
C13' N3' C14' 129.75(17) . . ?
C13' N3' H3'N 115.1 . . ?
C14' N3' H3'N 115.1 . . ?
C20' N4' C21' 117.35(16) . . ?
C20' N4' C24' 128.34(17) . . ?
C21' N4' C24' 112.07(16) . . ?
C25' N5' C26' 125.66(17) . . ?
C25' N5' H5'N 117.2 . . ?
C26' N5' H5'N 117.2 . . ?
O1' C1' O6' 126.12(19) . . ?
O1' C1' N1' 124.64(19) . . ?
O6' C1' N1' 109.24(17) . . ?
N1' C2' C6' 113.78(16) . . ?
N1' C2' C3' 102.78(16) . . ?
C6' C2' C3' 112.39(16) . . ?
N1' C2' H2' 109.2 . . ?
C6' C2' H2' 109.2 . . ?
C3' C2' H2' 109.2 . . ?
C4' C3' C2' 103.16(16) . . ?
C4' C3' H3'A 111.1 . . ?
C2' C3' H3'A 111.1 . . ?
C4' C3' H3'B 111.1 . . ?
C2' C3' H3'B 111.1 . . ?
H3'A C3' H3'B 109.1 . . ?
C5' C4' C3' 103.62(16) . . ?
C5' C4' H4'A 111.0 . . ?
C3' C4' H4'A 111.0 . . ?
C5' C4' H4'B 111.0 . . ?
C3' C4' H4'B 111.0 . . ?
H4'A C4' H4'B 109.0 . . ?
N1' C5' C4' 102.88(15) . . ?
N1' C5' H5'A 111.2 . . ?
C4' C5' H5'A 111.2 . . ?
N1' C5' H5'B 111.2 . . ?
C4' C5' H5'B 111.2 . . ?
H5'A C5' H5'B 109.1 . . ?
O2' C6' N2' 124.99(19) . . ?
O2' C6' C2' 121.17(18) . . ?
N2' C6' C2' 113.76(17) . . ?
C12' C7' N2' 122.31(18) . . ?
C12' C7' C8' 119.42(18) . . ?
N2' C7' C8' 118.28(17) . . ?
C9' C8' C7' 118.62(18) . . ?
C9' C8' C13' 121.06(18) . . ?
C7' C8' C13' 120.32(17) . . ?
C10' C9' C8' 121.82(19) . . ?
C10' C9' H9' 119.1 . . ?
C8' C9' H9' 119.1 . . ?
C9' C10' C11' 119.01(19) . . ?
C9' C10' H10' 120.5 . . ?
C11' C10' H10' 120.5 . . ?
C10' C11' C12' 120.72(19) . . ?
C10' C11' H11' 119.6 . . ?
C12' C11' H11' 119.6 . . ?
C11' C12' C7' 120.42(19) . . ?
C11' C12' H12' 119.8 . . ?
C7' C12' H12' 119.8 . . ?
O3' C13' N3' 123.92(18) . . ?
O3' C13' C8' 122.50(18) . . ?
N3' C13' C8' 113.58(16) . . ?
C19' C14' C15' 120.06(18) . . ?
C19' C14' N3' 123.01(18) . . ?
C15' C14' N3' 116.93(17) . . ?
C16' C15' C14' 118.61(19) . . ?
C16' C15' C20' 121.79(18) . . ?
C14' C15' C20' 119.47(17) . . ?
C17' C16' C15' 120.92(19) . . ?
C17' C16' H16' 119.5 . . ?
C15' C16' H16' 119.5 . . ?
C16' C17' C18' 119.85(18) . . ?
C16' C17' H17' 120.1 . . ?
C18' C17' H17' 120.1 . . ?
C19' C18' C17' 120.9(2) . . ?
C19' C18' H18' 119.6 . . ?
C17' C18' H18' 119.6 . . ?
C18' C19' C14' 119.6(2) . . ?
C18' C19' H19' 120.2 . . ?
C14' C19' H19' 120.2 . . ?
O4' C20' N4' 119.90(19) . . ?
O4' C20' C15' 120.85(18) . . ?
N4' C20' C15' 119.24(18) . . ?
N4' C21' C22' 103.07(16) . . ?
N4' C21' C25' 108.83(17) . . ?
C22' C21' C25' 111.31(18) . . ?
N4' C21' H21' 111.1 . . ?
C22' C21' H21' 111.1 . . ?
C25' C21' H21' 111.1 . . ?
C21' C22' C23' 102.96(17) . . ?
C21' C22' H22D 111.2 . . ?
C23' C22' H22D 111.2 . . ?
C21' C22' H22C 111.2 . . ?
C23' C22' H22C 111.2 . . ?
H22D C22' H22C 109.1 . . ?
C24' C23' C22' 103.35(17) . . ?
C24' C23' H23D 111.1 . . ?
C22' C23' H23D 111.1 . . ?
C24' C23' H23C 111.1 . . ?
C22' C23' H23C 111.1 . . ?
H23D C23' H23C 109.1 . . ?
N4' C24' C23' 103.37(17) . . ?
N4' C24' H24D 111.1 . . ?
C23' C24' H24D 111.1 . . ?
N4' C24' H24C 111.1 . . ?
C23' C24' H24C 111.1 . . ?
H24D C24' H24C 109.1 . . ?
O5' C25' N5' 124.2(2) . . ?
O5' C25' C21' 120.62(19) . . ?
N5' C25' C21' 115.20(18) . . ?
C27' C26' C31' 119.21(19) . . ?
C27' C26' N5' 123.03(19) . . ?
C31' C26' N5' 117.76(18) . . ?
C26' C27' C28' 120.1(2) . . ?
C26' C27' H27' 120.0 . . ?
C28' C27' H27' 120.0 . . ?
C29' C28' C27' 119.5(2) . . ?
C29' C28' H28' 120.2 . . ?
C27' C28' H28' 120.2 . . ?
C28' C29' C30' 121.28(19) . . ?
C28' C29' Br1' 119.41(16) . . ?
C30' C29' Br1' 119.28(16) . . ?
C29' C30' C31' 118.8(2) . . ?
C29' C30' H30' 120.6 . . ?
C31' C30' H30' 120.6 . . ?
C30' C31' C26' 121.0(2) . . ?
C30' C31' H31' 119.5 . . ?
C26' C31' H31' 119.5 . . ?
O6' C32' C33' 101.88(17) . . ?
O6' C32' C34' 109.15(17) . . ?
C33' C32' C34' 111.68(19) . . ?
O6' C32' C35' 109.61(17) . . ?
C33' C32' C35' 111.11(19) . . ?
C34' C32' C35' 112.83(19) . . ?
C32' C33' H33F 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33F C33' H33E 109.5 . . ?
C32' C33' H33D 109.5 . . ?
H33F C33' H33D 109.5 . . ?
H33E C33' H33D 109.5 . . ?
C32' C34' H34E 109.5 . . ?
C32' C34' H34D 109.5 . . ?
H34E C34' H34D 109.5 . . ?
C32' C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
C32' C35' H35F 109.5 . . ?
C32' C35' H35D 109.5 . . ?
H35F C35' H35D 109.5 . . ?
C32' C35' H35E 109.5 . . ?
H35F C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 O6 C1 O1 5.8(3) . . . . ?
C32 O6 C1 N1 -172.93(16) . . . . ?
C2 N1 C1 O1 173.70(19) . . . . ?
C5 N1 C1 O1 12.2(3) . . . . ?
C2 N1 C1 O6 -7.5(3) . . . . ?
C5 N1 C1 O6 -168.98(16) . . . . ?
C1 N1 C2 C6 64.3(2) . . . . ?
C5 N1 C2 C6 -132.86(17) . . . . ?
C1 N1 C2 C3 -174.61(17) . . . . ?
C5 N1 C2 C3 -11.8(2) . . . . ?
N1 C2 C3 C4 30.95(19) . . . . ?
C6 C2 C3 C4 153.78(16) . . . . ?
C2 C3 C4 C5 -39.0(2) . . . . ?
C1 N1 C5 C4 151.22(18) . . . . ?
C2 N1 C5 C4 -12.3(2) . . . . ?
C3 C4 C5 N1 31.4(2) . . . . ?
C7 N2 C6 O2 10.6(3) . . . . ?
C7 N2 C6 C2 -172.81(18) . . . . ?
N1 C2 C6 O2 -154.64(17) . . . . ?
C3 C2 C6 O2 89.5(2) . . . . ?
N1 C2 C6 N2 28.5(2) . . . . ?
C3 C2 C6 N2 -87.3(2) . . . . ?
C6 N2 C7 C12 -20.9(3) . . . . ?
C6 N2 C7 C8 157.94(19) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
N2 C7 C8 C9 -178.71(17) . . . . ?
C12 C7 C8 C13 -178.19(17) . . . . ?
N2 C7 C8 C13 3.0(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C13 C8 C9 C10 178.68(18) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
N2 C7 C12 C11 178.43(19) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C14 N3 C13 O3 -0.1(3) . . . . ?
C14 N3 C13 C8 178.82(17) . . . . ?
C9 C8 C13 O3 -145.5(2) . . . . ?
C7 C8 C13 O3 32.7(3) . . . . ?
C9 C8 C13 N3 35.5(2) . . . . ?
C7 C8 C13 N3 -146.22(18) . . . . ?
C13 N3 C14 C19 -10.9(3) . . . . ?
C13 N3 C14 C15 170.44(19) . . . . ?
C19 C14 C15 C16 -3.7(3) . . . . ?
N3 C14 C15 C16 175.07(17) . . . . ?
C19 C14 C15 C20 -179.53(19) . . . . ?
N3 C14 C15 C20 -0.8(3) . . . . ?
C14 C15 C16 C17 2.5(3) . . . . ?
C20 C15 C16 C17 178.27(19) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C19 -2.9(3) . . . . ?
C17 C18 C19 C14 1.7(3) . . . . ?
N3 C14 C19 C18 -177.02(18) . . . . ?
C15 C14 C19 C18 1.6(3) . . . . ?
C24 N4 C20 O4 -170.20(18) . . . . ?
C21 N4 C20 O4 -7.7(3) . . . . ?
C24 N4 C20 C15 7.6(3) . . . . ?
C21 N4 C20 C15 170.09(16) . . . . ?
C16 C15 C20 O4 -141.39(19) . . . . ?
C14 C15 C20 O4 34.3(3) . . . . ?
C16 C15 C20 N4 40.8(3) . . . . ?
C14 C15 C20 N4 -143.47(19) . . . . ?
C20 N4 C21 C22 -175.93(17) . . . . ?
C24 N4 C21 C22 -10.6(2) . . . . ?
C20 N4 C21 C25 -58.4(2) . . . . ?
C24 N4 C21 C25 106.92(18) . . . . ?
N4 C21 C22 C23 30.6(2) . . . . ?
C25 C21 C22 C23 -85.1(2) . . . . ?
C21 C22 C23 C24 -39.5(2) . . . . ?
C20 N4 C24 C23 149.49(19) . . . . ?
C21 N4 C24 C23 -13.7(2) . . . . ?
C22 C23 C24 N4 32.4(2) . . . . ?
C26 N5 C25 O5 5.5(3) . . . . ?
C26 N5 C25 C21 -175.84(17) . . . . ?
N4 C21 C25 O5 -32.9(3) . . . . ?
C22 C21 C25 O5 79.3(2) . . . . ?
N4 C21 C25 N5 148.43(17) . . . . ?
C22 C21 C25 N5 -99.4(2) . . . . ?
C25 N5 C26 C27 -24.8(3) . . . . ?
C25 N5 C26 C31 156.42(19) . . . . ?
C31 C26 C27 C28 -3.6(3) . . . . ?
N5 C26 C27 C28 177.64(18) . . . . ?
C26 C27 C28 C29 1.4(3) . . . . ?
C27 C28 C29 C30 1.5(3) . . . . ?
C27 C28 C29 Br1 -176.88(15) . . . . ?
C28 C29 C30 C31 -2.1(3) . . . . ?
Br1 C29 C30 C31 176.27(15) . . . . ?
C29 C30 C31 C26 -0.2(3) . . . . ?
C27 C26 C31 C30 3.0(3) . . . . ?
N5 C26 C31 C30 -178.17(18) . . . . ?
C1 O6 C32 C34 174.60(17) . . . . ?
C1 O6 C32 C33 57.3(2) . . . . ?
C1 O6 C32 C35 -67.2(2) . . . . ?
C32' O6' C1' O1' 4.7(3) . . . . ?
C32' O6' C1' N1' -174.56(16) . . . . ?
C2' N1' C1' O1' 172.98(19) . . . . ?
C5' N1' C1' O1' 12.2(3) . . . . ?
C2' N1' C1' O6' -7.7(3) . . . . ?
C5' N1' C1' O6' -168.55(16) . . . . ?
C1' N1' C2' C6' 62.5(2) . . . . ?
C5' N1' C2' C6' -135.10(17) . . . . ?
C1' N1' C2' C3' -175.71(17) . . . . ?
C5' N1' C2' C3' -13.3(2) . . . . ?
N1' C2' C3' C4' 31.9(2) . . . . ?
C6' C2' C3' C4' 154.64(17) . . . . ?
C2' C3' C4' C5' -39.2(2) . . . . ?
C1' N1' C5' C4' 151.90(18) . . . . ?
C2' N1' C5' C4' -10.8(2) . . . . ?
C3' C4' C5' N1' 30.6(2) . . . . ?
C7' N2' C6' O2' 8.8(3) . . . . ?
C7' N2' C6' C2' -174.52(18) . . . . ?
N1' C2' C6' O2' -150.44(18) . . . . ?
C3' C2' C6' O2' 93.3(2) . . . . ?
N1' C2' C6' N2' 32.8(2) . . . . ?
C3' C2' C6' N2' -83.5(2) . . . . ?
C6' N2' C7' C12' -22.2(3) . . . . ?
C6' N2' C7' C8' 157.30(18) . . . . ?
C12' C7' C8' C9' 0.1(3) . . . . ?
N2' C7' C8' C9' -179.42(17) . . . . ?
C12' C7' C8' C13' 178.99(18) . . . . ?
N2' C7' C8' C13' -0.5(3) . . . . ?
C7' C8' C9' C10' 0.2(3) . . . . ?
C13' C8' C9' C10' -178.66(19) . . . . ?
C8' C9' C10' C11' -0.1(3) . . . . ?
C9' C10' C11' C12' -0.4(3) . . . . ?
C10' C11' C12' C7' 0.7(3) . . . . ?
N2' C7' C12' C11' 178.94(18) . . . . ?
C8' C7' C12' C11' -0.6(3) . . . . ?
C14' N3' C13' O3' -1.0(3) . . . . ?
C14' N3' C13' C8' 178.40(17) . . . . ?
C9' C8' C13' O3' -144.5(2) . . . . ?
C7' C8' C13' O3' 36.6(3) . . . . ?
C9' C8' C13' N3' 36.1(3) . . . . ?
C7' C8' C13' N3' -142.79(18) . . . . ?
C13' N3' C14' C19' -9.4(3) . . . . ?
C13' N3' C14' C15' 171.28(19) . . . . ?
C19' C14' C15' C16' -3.6(3) . . . . ?
N3' C14' C15' C16' 175.79(17) . . . . ?
C19' C14' C15' C20' -179.49(19) . . . . ?
N3' C14' C15' C20' -0.1(3) . . . . ?
C14' C15' C16' C17' 2.2(3) . . . . ?
C20' C15' C16' C17' 178.07(19) . . . . ?
C15' C16' C17' C18' 0.5(3) . . . . ?
C16' C17' C18' C19' -2.1(3) . . . . ?
C17' C18' C19' C14' 0.7(3) . . . . ?
C15' C14' C19' C18' 2.1(3) . . . . ?
N3' C14' C19' C18' -177.19(18) . . . . ?
C21' N4' C20' O4' -8.1(3) . . . . ?
C24' N4' C20' O4' -169.61(19) . . . . ?
C21' N4' C20' C15' 170.71(17) . . . . ?
C24' N4' C20' C15' 9.2(3) . . . . ?
C16' C15' C20' O4' -139.5(2) . . . . ?
C14' C15' C20' O4' 36.3(3) . . . . ?
C16' C15' C20' N4' 41.8(3) . . . . ?
C14' C15' C20' N4' -142.43(19) . . . . ?
C20' N4' C21' C22' -177.17(17) . . . . ?
C24' N4' C21' C22' -12.7(2) . . . . ?
C20' N4' C21' C25' -58.9(2) . . . . ?
C24' N4' C21' C25' 105.53(19) . . . . ?
N4' C21' C22' C23' 31.7(2) . . . . ?
C25' C21' C22' C23' -84.8(2) . . . . ?
C21' C22' C23' C24' -39.3(2) . . . . ?
C20' N4' C24' C23' 150.6(2) . . . . ?
C21' N4' C24' C23' -11.7(2) . . . . ?
C22' C23' C24' N4' 31.2(2) . . . . ?
C26' N5' C25' O5' 5.2(3) . . . . ?
C26' N5' C25' C21' -176.67(18) . . . . ?
N4' C21' C25' O5' -32.4(3) . . . . ?
C22' C21' C25' O5' 80.6(3) . . . . ?
N4' C21' C25' N5' 149.44(18) . . . . ?
C22' C21' C25' N5' -97.6(2) . . . . ?
C25' N5' C26' C27' -27.2(3) . . . . ?
C25' N5' C26' C31' 153.3(2) . . . . ?
C31' C26' C27' C28' -2.2(3) . . . . ?
N5' C26' C27' C28' 178.39(18) . . . . ?
C26' C27' C28' C29' 0.3(3) . . . . ?
C27' C28' C29' C30' 1.0(3) . . . . ?
C27' C28' C29' Br1' -177.35(15) . . . . ?
C28' C29' C30' C31' -0.4(3) . . . . ?
Br1' C29' C30' C31' 177.94(15) . . . . ?
C29' C30' C31' C26' -1.5(3) . . . . ?
C27' C26' C31' C30' 2.8(3) . . . . ?
N5' C26' C31' C30' -177.74(18) . . . . ?
C1' O6' C32' C33' 176.32(17) . . . . ?
C1' O6' C32' C34' -65.5(2) . . . . ?
C1' O6' C32' C35' 58.6(2) . . . . ?

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 H2N O3 0.88 2.02 2.722(2) 135.4 .
N3 H3N O4 0.88 1.91 2.633(2) 138.9 .
N2' H2'N O3' 0.88 2.04 2.734(2) 134.5 .
N3' H3'N O4' 0.88 1.92 2.643(2) 138.7 .
C11' H11' O2 0.95 2.51 3.318(3) 142.4 .
C2 H2 O2' 1.00 2.45 3.249(2) 136.8 1_565
C4 H4A O2' 0.99 2.61 3.362(3) 132.5 1_565
C5 H5B O4 0.99 2.61 3.313(2) 128.4 1_565
C16 H16 O1 0.95 2.49 3.219(2) 133.6 2_647
C22 H22A O5 0.99 2.42 3.332(3) 152.7 2_547
C31 H31 O3 0.95 2.51 3.310(2) 142.2 1_545
C31 H31 N2 0.95 2.65 3.533(3) 154.0 1_545
C5' H5'B O4' 0.99 2.58 3.318(2) 131.5 1_545
C16' H16' O1' 0.95 2.44 3.152(2) 131.4 2_656
C22' H22C O5' 0.99 2.29 3.209(3) 153.5 2_556
C31' H31' O3' 0.95 2.60 3.371(2) 138.6 1_565
C31' H31' N2' 0.95 2.68 3.583(3) 159.1 1_565

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.044



#===END




_database_code_depnum_ccdc_archive 'CCDC 948401'