# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14fin
_database_code_depnum_ccdc_archive 'CCDC 1474878'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H32 Br N3 O6 S'
_chemical_formula_sum            'C27 H32 Br N3 O6 S'
_chemical_formula_weight         606.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  -P2yn

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

_cell_length_a                   13.4851(5)
_cell_length_b                   8.5343(4)
_cell_length_c                   25.6709(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.401(3)
_cell_angle_gamma                90.00
_cell_volume                     2873.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3064
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      63.88

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20440
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         67.03
_reflns_number_total             4819
_reflns_number_gt                3795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 (Bruker 2006)'
_computing_cell_refinement       'SAINT (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 2.3 (Macrae et al, 2008)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0923P)²+2.8908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4819
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.27738(3) 0.67496(6) 0.01508(2) 0.0575(2) Uani 1 1 d . . .
S1 S 0.46765(7) 1.23746(11) 0.08551(4) 0.0377(3) Uani 1 1 d . . .
O1 O 0.66440(18) 1.0278(3) 0.10113(10) 0.0360(6) Uani 1 1 d . . .
O2 O 0.6971(2) 0.4751(4) 0.19275(11) 0.0536(8) Uani 1 1 d . . .
O3 O 0.7749(3) 1.0086(3) 0.20366(12) 0.0538(8) Uani 1 1 d . . .
H3O H 0.7727 0.9961 0.2350 0.081 Uiso 1 1 calc R . .
O4 O 0.5440(2) 1.3204(3) 0.06602(12) 0.0482(7) Uani 1 1 d . . .
O5 O 0.3625(2) 1.2755(4) 0.06488(13) 0.0550(8) Uani 1 1 d . . .
O6 O 0.9061(3) 0.8406(4) 0.1165(2) 0.0881(14) Uani 1 1 d . . .
N1 N 0.4986(3) 1.2606(4) 0.14860(14) 0.0439(8) Uani 1 1 d . . .
H1N H 0.5537 1.3134 0.1602 0.053 Uiso 1 1 calc R . .
N2 N 0.8544(3) 1.0879(5) 0.09346(16) 0.0531(10) Uani 1 1 d . . .
H2N H 0.8026 1.1492 0.0897 0.064 Uiso 1 1 calc R . .
N3 N 0.9471(3) 1.3081(5) 0.0866(2) 0.0674(12) Uani 1 1 d . . .
C1 C 0.3917(3) 0.9479(5) 0.05076(16) 0.0403(9) Uani 1 1 d . . .
H1 H 0.3283 0.9966 0.0422 0.048 Uiso 1 1 calc R . .
C2 C 0.3983(3) 0.7894(5) 0.04270(16) 0.0392(9) Uani 1 1 d . . .
C3 C 0.4914(3) 0.7114(5) 0.05313(15) 0.0389(9) Uani 1 1 d . . .
H3 H 0.4952 0.6042 0.0473 0.047 Uiso 1 1 calc R . .
C4 C 0.5780(3) 0.7993(4) 0.07243(14) 0.0320(8) Uani 1 1 d . . .
C5 C 0.6892(3) 0.7553(5) 0.08451(15) 0.0363(8) Uani 1 1 d . . .
H5 H 0.7118 0.7537 0.0509 0.044 Uiso 1 1 calc R . .
C6 C 0.7165(3) 0.5982(5) 0.11308(16) 0.0396(9) Uani 1 1 d . . .
H6A H 0.6702 0.5186 0.0945 0.048 Uiso 1 1 calc R . .
H6B H 0.7849 0.5691 0.1109 0.048 Uiso 1 1 calc R . .
C7 C 0.7115(3) 0.6000(5) 0.17044(16) 0.0416(9) Uani 1 1 d . . .
C8 C 0.7283(3) 0.7431(5) 0.19970(16) 0.0453(10) Uani 1 1 d . . .
H8 H 0.7260 0.7430 0.2356 0.054 Uiso 1 1 calc R . .
C9 C 0.7472(3) 0.8785(5) 0.17690(15) 0.0379(9) Uani 1 1 d . . .
C10 C 0.7370(3) 0.8985(4) 0.11750(15) 0.0348(8) Uani 1 1 d . . .
C11 C 0.5719(3) 0.9586(4) 0.08145(14) 0.0331(8) Uani 1 1 d . . .
C12 C 0.4789(3) 1.0373(4) 0.07161(15) 0.0343(8) Uani 1 1 d . . .
C13 C 0.4471(4) 1.2050(6) 0.19128(18) 0.0502(11) Uani 1 1 d . . .
C14 C 0.4562(6) 1.3368(8) 0.2328(3) 0.0865(19) Uani 1 1 d . . .
H14A H 0.5272 1.3689 0.2421 0.104 Uiso 1 1 calc R . .
H14B H 0.4415 1.2911 0.2648 0.104 Uiso 1 1 calc R . .
C15 C 0.3893(5) 1.4926(7) 0.2199(2) 0.0755(16) Uani 1 1 d . . .
C16 C 0.3456(6) 1.1422(11) 0.1688(3) 0.112(3) Uani 1 1 d . . .
H16A H 0.3120 1.2059 0.1391 0.168 Uiso 1 1 calc R . .
H16B H 0.3066 1.1426 0.1957 0.168 Uiso 1 1 calc R . .
H16C H 0.3513 1.0368 0.1568 0.168 Uiso 1 1 calc R . .
C17 C 0.5145(7) 1.0709(9) 0.2194(3) 0.112(3) Uani 1 1 d . . .
H17A H 0.4952 1.0448 0.2520 0.167 Uiso 1 1 calc R . .
H17B H 0.5846 1.1032 0.2274 0.167 Uiso 1 1 calc R . .
H17C H 0.5059 0.9809 0.1963 0.167 Uiso 1 1 calc R . .
C18 C 0.2795(6) 1.4803(14) 0.2163(5) 0.166(5) Uani 1 1 d . . .
H18A H 0.2481 1.5806 0.2072 0.248 Uiso 1 1 calc R . .
H18B H 0.2683 1.4467 0.2501 0.248 Uiso 1 1 calc R . .
H18C H 0.2502 1.4054 0.1891 0.248 Uiso 1 1 calc R . .
C19 C 0.4132(7) 1.5779(8) 0.1732(3) 0.111(3) Uani 1 1 d . . .
H19A H 0.3883 1.5185 0.1411 0.166 Uiso 1 1 calc R . .
H19B H 0.4856 1.5910 0.1790 0.166 Uiso 1 1 calc R . .
H19C H 0.3809 1.6788 0.1698 0.166 Uiso 1 1 calc R . .
C20 C 0.4309(8) 1.5867(13) 0.2702(3) 0.151(4) Uani 1 1 d . . .
H20A H 0.3974 1.6866 0.2675 0.227 Uiso 1 1 calc R . .
H20B H 0.5029 1.6021 0.2744 0.227 Uiso 1 1 calc R . .
H20C H 0.4189 1.5311 0.3007 0.227 Uiso 1 1 calc R . .
C21 C 0.8415(3) 0.9421(5) 0.10786(18) 0.0462(10) Uani 1 1 d . . .
C22 C 0.9453(3) 1.1543(6) 0.08356(19) 0.0515(11) Uani 1 1 d . . .
C23 C 1.0285(4) 1.3840(8) 0.0772(3) 0.0797(17) Uani 1 1 d . . .
C24 C 1.1079(4) 1.3052(8) 0.0645(3) 0.0809(18) Uani 1 1 d . . .
H24 H 1.1642 1.3595 0.0588 0.097 Uiso 1 1 calc R . .
C25 C 1.1037(4) 1.1465(9) 0.0604(3) 0.087(2) Uani 1 1 d . . .
H25 H 1.1565 1.0916 0.0510 0.104 Uiso 1 1 calc R . .
C26 C 1.0196(4) 1.0660(7) 0.0705(2) 0.0698(15) Uani 1 1 d . . .
H26 H 1.0150 0.9574 0.0683 0.084 Uiso 1 1 calc R . .
C27 C 1.0282(6) 1.5585(9) 0.0816(5) 0.136(4) Uani 1 1 d . . .
H27A H 0.9641 1.5987 0.0617 0.204 Uiso 1 1 calc R . .
H27B H 1.0824 1.6013 0.0675 0.204 Uiso 1 1 calc R . .
H27C H 1.0378 1.5879 0.1186 0.204 Uiso 1 1 calc R . .


_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 C2 1.892(4) . ?
S1 O4 1.432(3) . ?
S1 O5 1.432(3) . ?
S1 N1 1.589(4) . ?
S1 C12 1.759(4) . ?
O1 C11 1.367(4) . ?
O1 C10 1.470(4) . ?
O2 C7 1.246(5) . ?
O3 C9 1.314(5) . ?
O3 H3O 0.8200 . ?
O6 C21 1.212(5) . ?
N1 C13 1.504(5) . ?
N1 H1N 0.8600 . ?
N2 C21 1.321(6) . ?
N2 C22 1.426(5) . ?
N2 H2N 0.8600 . ?
N3 C22 1.315(6) . ?
N3 C23 1.345(7) . ?
C1 C2 1.374(6) . ?
C1 C12 1.400(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(6) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C11 1.385(5) . ?
C4 C5 1.506(5) . ?
C5 C6 1.532(6) . ?
C5 C10 1.540(5) . ?
C5 H5 0.9800 . ?
C6 C7 1.489(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.425(6) . ?
C8 C9 1.346(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.509(5) . ?
C10 C21 1.533(5) . ?
C11 C12 1.392(5) . ?
C13 C16 1.459(8) . ?
C13 C17 1.533(9) . ?
C13 C14 1.535(8) . ?
C14 C15 1.598(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C18 1.466(10) . ?
C15 C19 1.498(9) . ?
C15 C20 1.515(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C26 1.357(7) . ?
C23 C24 1.365(8) . ?
C23 C27 1.494(10) . ?
C24 C25 1.359(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
O4 S1 O5 119.3(2) . . ?
O4 S1 N1 104.73(18) . . ?
O5 S1 N1 110.66(19) . . ?
O4 S1 C12 107.86(17) . . ?
O5 S1 C12 105.66(19) . . ?
N1 S1 C12 108.24(19) . . ?
C11 O1 C10 105.7(3) . . ?
C9 O3 H3O 109.5 . . ?
C13 N1 S1 130.3(3) . . ?
C13 N1 H1N 114.9 . . ?
S1 N1 H1N 114.9 . . ?
C21 N2 C22 126.8(4) . . ?
C21 N2 H2N 116.6 . . ?
C22 N2 H2N 116.6 . . ?
C22 N3 C23 118.3(5) . . ?
C2 C1 C12 121.0(4) . . ?
C2 C1 H1 119.5 . . ?
C12 C1 H1 119.5 . . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 Br1 118.9(3) . . ?
C3 C2 Br1 119.1(3) . . ?
C4 C3 C2 117.4(4) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C11 121.0(4) . . ?
C3 C4 C5 131.1(4) . . ?
C11 C4 C5 107.8(3) . . ?
C4 C5 C6 115.7(3) . . ?
C4 C5 C10 100.7(3) . . ?
C6 C5 C10 114.0(3) . . ?
C4 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C10 C5 H5 108.7 . . ?
C7 C6 C5 113.8(3) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 C8 120.9(4) . . ?
O2 C7 C6 119.6(4) . . ?
C8 C7 C6 119.5(4) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
O3 C9 C8 123.9(4) . . ?
O3 C9 C10 112.4(3) . . ?
C8 C9 C10 123.7(4) . . ?
O1 C10 C9 105.8(3) . . ?
O1 C10 C21 110.3(3) . . ?
C9 C10 C21 108.6(3) . . ?
O1 C10 C5 105.8(3) . . ?
C9 C10 C5 113.3(3) . . ?
C21 C10 C5 112.8(3) . . ?
O1 C11 C4 113.6(3) . . ?
O1 C11 C12 124.4(3) . . ?
C4 C11 C12 122.0(3) . . ?
C11 C12 C1 116.6(3) . . ?
C11 C12 S1 123.3(3) . . ?
C1 C12 S1 120.1(3) . . ?
C16 C13 N1 112.2(4) . . ?
C16 C13 C17 108.2(6) . . ?
N1 C13 C17 104.7(4) . . ?
C16 C13 C14 117.5(5) . . ?
N1 C13 C14 107.3(4) . . ?
C17 C13 C14 106.1(5) . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 H14A 107.1 . . ?
C15 C14 H14A 107.1 . . ?
C13 C14 H14B 107.1 . . ?
C15 C14 H14B 107.1 . . ?
H14A C14 H14B 106.8 . . ?
C18 C15 C19 112.7(8) . . ?
C18 C15 C20 105.1(6) . . ?
C19 C15 C20 108.5(7) . . ?
C18 C15 C14 117.9(7) . . ?
C19 C15 C14 110.8(4) . . ?
C20 C15 C14 100.6(5) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 N2 126.1(4) . . ?
O6 C21 C10 116.4(4) . . ?
N2 C21 C10 117.4(4) . . ?
N3 C22 C26 124.4(4) . . ?
N3 C22 N2 113.0(4) . . ?
C26 C22 N2 122.5(5) . . ?
N3 C23 C24 121.6(6) . . ?
N3 C23 C27 116.7(5) . . ?
C24 C23 C27 121.8(5) . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C22 C26 C25 116.7(6) . . ?
C22 C26 H26 121.7 . . ?
C25 C26 H26 121.7 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        67.03
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_invertida
_database_code_depnum_ccdc_archive 'CCDC 1474879'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C27 H31 Br N3 O6 S), 2(C19 H23 N2 O), O'
_chemical_formula_sum            'C92 H108 Br2 N10 O15 S2'
_chemical_formula_weight         1817.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   8.3467(2)
_cell_length_b                   25.1787(10)
_cell_length_c                   22.2970(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.223(3)
_cell_angle_gamma                90.00
_cell_volume                     4682.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14076
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      67.48

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38707
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         67.48
_reflns_number_total             14076
_reflns_number_gt                9833
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 (Bruker 2006)'
_computing_cell_refinement       'SAINT (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 2.3 (Macrae et al, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_chemical_absolute_configuration rm

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1135P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00132(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         14076
_refine_ls_number_parameters     1105
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          1.400
_refine_ls_shift/su_mean         0.028

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 0.49809(10) 0.17599(5) 0.27915(4) 0.0936(4) Uani 1 1 d . . .
S1 S 1.08148(18) 0.10814(8) 0.37899(8) 0.0568(5) Uani 1 1 d . . .
O1 O 0.8875(4) 0.10874(19) 0.49669(18) 0.0480(10) Uani 1 1 d . . .
O2 O 0.3065(5) 0.0317(2) 0.5199(3) 0.0670(14) Uani 1 1 d . . .
O3 O 0.8582(5) 0.0135(2) 0.5559(2) 0.0618(13) Uani 1 1 d . . .
O4 O 1.1031(6) 0.1119(3) 0.3153(2) 0.0802(18) Uani 1 1 d . . .
O5 O 1.1713(5) 0.1419(2) 0.4197(2) 0.0636(13) Uani 1 1 d . . .
O6 O 0.7614(8) 0.1091(3) 0.6460(3) 0.091(2) Uani 1 1 d . . .
O7 O 1.2966(5) -0.0616(2) 0.5741(3) 0.0705(15) Uani 1 1 d . . .
H7O H 1.3015 -0.0326 0.5575 0.106 Uiso 1 1 calc R . .
N1 N 1.1150(7) 0.0496(2) 0.4011(3) 0.0570(15) Uani 1 1 d . . .
H1N H 1.1745 0.0470 0.4333 0.068 Uiso 1 1 calc R . .
N2 N 0.9636(13) 0.1501(5) 0.6017(3) 0.132(5) Uani 1 1 d . . .
H2N H 1.0057 0.1542 0.5674 0.158 Uiso 1 1 calc R . .
N3 N 1.2072(13) 0.1830(5) 0.6358(5) 0.125(3) Uani 1 1 d . . .
N4 N 1.0966(11) -0.2435(3) 0.5249(4) 0.090(2) Uani 1 1 d . . .
N5 N 1.0349(7) -0.0119(3) 0.6515(3) 0.0672(17) Uani 1 1 d . . .
H5N H 0.9870 0.0023 0.6178 0.081 Uiso 1 1 calc R . .
C1 C 0.6205(7) 0.1534(3) 0.3458(3) 0.0563(18) Uani 1 1 d . . .
C2 C 0.5543(7) 0.1528(3) 0.4022(3) 0.0525(17) Uani 1 1 d . . .
H2 H 0.4485 0.1631 0.4069 0.063 Uiso 1 1 calc R . .
C3 C 0.6480(7) 0.1366(3) 0.4506(3) 0.0455(15) Uani 1 1 d . . .
C4 C 0.6167(7) 0.1343(3) 0.5178(3) 0.0468(14) Uani 1 1 d . . .
H4 H 0.6247 0.1703 0.5343 0.056 Uiso 1 1 calc R . .
C5 C 0.4554(7) 0.1113(3) 0.5324(3) 0.0496(16) Uani 1 1 d . . .
H5A H 0.4313 0.1214 0.5731 0.060 Uiso 1 1 calc R . .
H5B H 0.3740 0.1270 0.5057 0.060 Uiso 1 1 calc R . .
C6 C 0.4441(7) 0.0520(3) 0.5273(3) 0.0477(16) Uani 1 1 d . . .
C7 C 0.5829(8) 0.0210(3) 0.5340(3) 0.0559(17) Uani 1 1 d . . .
H7 H 0.5727 -0.0157 0.5306 0.067 Uiso 1 1 calc R . .
C8 C 0.7339(8) 0.0418(3) 0.5452(3) 0.0496(16) Uani 1 1 d . . .
C9 C 0.7641(7) 0.1017(3) 0.5413(3) 0.0441(14) Uani 1 1 d . . .
C10 C 0.8087(6) 0.1225(3) 0.4440(3) 0.0425(14) Uani 1 1 d . . .
C11 C 0.8767(7) 0.1235(3) 0.3878(3) 0.0500(16) Uani 1 1 d . . .
C12 C 0.7799(8) 0.1388(3) 0.3394(3) 0.0531(17) Uani 1 1 d . . .
H12 H 0.8222 0.1393 0.3015 0.064 Uiso 1 1 calc R . .
C13 C 1.0597(9) -0.0024(4) 0.3748(4) 0.068(2) Uani 1 1 d . . .
C14 C 0.971(3) 0.0038(7) 0.3176(9) 0.248(15) Uani 1 1 d . . .
H14A H 0.9055 0.0350 0.3188 0.372 Uiso 1 1 calc R . .
H14B H 0.9045 -0.0268 0.3103 0.372 Uiso 1 1 calc R . .
H14C H 1.0454 0.0072 0.2859 0.372 Uiso 1 1 calc R . .
C15 C 0.9194(17) -0.0186(7) 0.4147(7) 0.134(5) Uani 1 1 d . . .
H15A H 0.8361 0.0076 0.4113 0.201 Uiso 1 1 calc R . .
H15B H 0.9578 -0.0211 0.4558 0.201 Uiso 1 1 calc R . .
H15C H 0.8777 -0.0524 0.4017 0.201 Uiso 1 1 calc R . .
C16 C 1.1946(16) -0.0423(7) 0.3803(7) 0.139(5) Uani 1 1 d . . .
H16A H 1.1492 -0.0766 0.3691 0.167 Uiso 1 1 calc R . .
H16B H 1.2259 -0.0445 0.4225 0.167 Uiso 1 1 calc R . .
C17 C 1.3568(12) -0.0360(6) 0.3444(6) 0.116(4) Uani 1 1 d . . .
C18 C 1.338(4) -0.0596(13) 0.2830(10) 0.30(2) Uani 1 1 d . . .
H18A H 1.4355 -0.0773 0.2732 0.453 Uiso 1 1 calc R . .
H18B H 1.3152 -0.0319 0.2543 0.453 Uiso 1 1 calc R . .
H18C H 1.2514 -0.0847 0.2821 0.453 Uiso 1 1 calc R . .
C19 C 1.4367(14) 0.0177(8) 0.3511(10) 0.169(8) Uani 1 1 d . . .
H19A H 1.3652 0.0420 0.3696 0.254 Uiso 1 1 calc R . .
H19B H 1.4624 0.0309 0.3122 0.254 Uiso 1 1 calc R . .
H19C H 1.5332 0.0143 0.3756 0.254 Uiso 1 1 calc R . .
C20 C 1.449(2) -0.0816(10) 0.3822(11) 0.217(11) Uani 1 1 d . . .
H20A H 1.5580 -0.0834 0.3706 0.325 Uiso 1 1 calc R . .
H20B H 1.3970 -0.1151 0.3745 0.325 Uiso 1 1 calc R . .
H20C H 1.4459 -0.0735 0.4243 0.325 Uiso 1 1 calc R . .
C21 C 0.8274(9) 0.1218(3) 0.6011(3) 0.0577(18) Uani 1 1 d . . .
C22 C 1.046(2) 0.1734(8) 0.6498(5) 0.180(10) Uani 1 1 d . . .
C23 C 1.303(2) 0.2082(8) 0.6787(7) 0.146(6) Uani 1 1 d . . .
C24 C 1.255(3) 0.2142(10) 0.7336(7) 0.184(9) Uani 1 1 d . . .
H24 H 1.3264 0.2270 0.7632 0.221 Uiso 1 1 calc R . .
C25 C 1.083(3) 0.2008(8) 0.7500(6) 0.175(9) Uani 1 1 d . . .
H25 H 1.0426 0.2098 0.7869 0.210 Uiso 1 1 calc R . .
C26 C 0.9960(15) 0.1751(5) 0.7079(4) 0.107(4) Uani 1 1 d . . .
H26 H 0.9013 0.1584 0.7179 0.129 Uiso 1 1 calc R . .
C27 C 1.4706(15) 0.2263(8) 0.6561(8) 0.152(6) Uani 1 1 d . . .
H27A H 1.5193 0.2507 0.6844 0.228 Uiso 1 1 calc R . .
H27B H 1.4562 0.2434 0.6178 0.228 Uiso 1 1 calc R . .
H27C H 1.5386 0.1959 0.6522 0.228 Uiso 1 1 calc R . .
C28 C 1.2490(10) -0.1687(3) 0.5624(4) 0.071(2) Uani 1 1 d . . .
H28 H 1.3491 -0.1563 0.5758 0.085 Uiso 1 1 calc R . .
C29 C 1.2272(14) -0.2222(4) 0.5445(5) 0.093(3) Uani 1 1 d . . .
H29 H 1.3171 -0.2440 0.5473 0.112 Uiso 1 1 calc R . .
C30 C 0.9635(11) -0.2120(3) 0.5209(4) 0.072(2) Uani 1 1 d . . .
C31 C 0.8166(14) -0.2353(5) 0.5025(5) 0.095(3) Uani 1 1 d . . .
H31 H 0.8108 -0.2714 0.4943 0.114 Uiso 1 1 calc R . .
C32 C 0.6824(14) -0.2044(5) 0.4968(5) 0.100(3) Uani 1 1 d . . .
H32 H 0.5880 -0.2195 0.4812 0.120 Uiso 1 1 calc R . .
C33 C 0.6819(10) -0.1503(5) 0.5136(4) 0.083(3) Uani 1 1 d . . .
H33 H 0.5875 -0.1307 0.5120 0.099 Uiso 1 1 calc R . .
C34 C 0.8258(9) -0.1273(4) 0.5326(4) 0.069(2) Uani 1 1 d . . .
H34 H 0.8280 -0.0912 0.5415 0.083 Uiso 1 1 calc R . .
C35 C 0.9682(9) -0.1566(3) 0.5389(3) 0.0580(18) Uani 1 1 d . . .
C36 C 1.1182(8) -0.1354(3) 0.5594(3) 0.0559(17) Uani 1 1 d . . .
C37 C 1.1349(8) -0.0773(3) 0.5767(3) 0.0531(17) Uani 1 1 d . . .
H37 H 1.0699 -0.0558 0.5483 0.064 Uiso 1 1 calc R . .
C38 C 1.0741(8) -0.0690(3) 0.6401(3) 0.0534(17) Uani 1 1 d . . .
H38 H 0.9739 -0.0891 0.6425 0.064 Uiso 1 1 calc R . .
C39 C 1.1775(13) 0.0194(4) 0.6684(4) 0.087(3) Uani 1 1 d . . .
H39A H 1.1508 0.0569 0.6677 0.104 Uiso 1 1 calc R . .
H39B H 1.2601 0.0134 0.6397 0.104 Uiso 1 1 calc R . .
C40 C 1.2406(13) 0.0038(5) 0.7315(4) 0.089(3) Uani 1 1 d . . .
H40 H 1.2057 0.0301 0.7606 0.107 Uiso 1 1 calc R . .
C41 C 1.1651(11) -0.0501(4) 0.7450(4) 0.078(2) Uani 1 1 d . . .
H41 H 1.2161 -0.0654 0.7814 0.094 Uiso 1 1 calc R . .
C42 C 1.1844(9) -0.0875(3) 0.6920(4) 0.0635(19) Uani 1 1 d . . .
H42A H 1.2948 -0.0873 0.6799 0.076 Uiso 1 1 calc R . .
H42B H 1.1570 -0.1235 0.7033 0.076 Uiso 1 1 calc R . .
C43 C 0.9869(11) -0.0402(4) 0.7544(4) 0.084(3) Uani 1 1 d . . .
H43A H 0.9311 -0.0737 0.7580 0.101 Uiso 1 1 calc R . .
H43B H 0.9741 -0.0202 0.7911 0.101 Uiso 1 1 calc R . .
C44 C 0.9182(12) -0.0098(4) 0.7024(4) 0.083(3) Uani 1 1 d . . .
H44A H 0.9003 0.0268 0.7140 0.099 Uiso 1 1 calc R . .
H44B H 0.8160 -0.0250 0.6893 0.099 Uiso 1 1 calc R . .
C45 C 1.4300(17) 0.0014(7) 0.7330(6) 0.133(5) Uani 1 1 d . . .
H45 H 1.4774 -0.0049 0.6966 0.160 Uiso 1 1 calc R . .
C46 C 1.525(2) 0.0073(9) 0.7787(7) 0.153(6) Uani 1 1 d . . .
H46A H 1.4837 0.0138 0.8162 0.184 Uiso 1 1 calc R . .
H46B H 1.6350 0.0052 0.7745 0.184 Uiso 1 1 calc R . .
Br1' Br 0.44430(9) 0.56357(3) 0.02257(5) 0.0811(3) Uani 1 1 d . . .
S1' S 1.01216(18) 0.44663(7) 0.02676(10) 0.0599(5) Uani 1 1 d . . .
O1' O 0.8060(4) 0.36698(16) 0.0939(2) 0.0457(10) Uani 1 1 d . . .
O2' O 0.2166(5) 0.3000(2) 0.0450(3) 0.0668(14) Uani 1 1 d . . .
O3' O 0.7682(5) 0.2639(2) 0.0552(2) 0.0644(13) Uani 1 1 d . . .
O4' O 1.0448(6) 0.4923(2) -0.0090(4) 0.094(2) Uani 1 1 d . . .
O5' O 1.0953(5) 0.4386(2) 0.0839(3) 0.0670(14) Uani 1 1 d . . .
O6' O 0.6598(6) 0.2793(3) 0.2040(3) 0.0780(18) Uani 1 1 d . . .
O7' O 0.8081(5) 0.7020(2) -0.0006(3) 0.0727(15) Uani 1 1 d . . .
H7N' H 0.7956 0.7288 -0.0212 0.109 Uiso 1 1 calc R . .
N1' N 1.0366(6) 0.3942(2) -0.0112(3) 0.0567(15) Uani 1 1 d . . .
H1N' H 1.0852 0.3689 0.0079 0.068 Uiso 1 1 calc R . .
N2' N 0.9050(6) 0.3153(2) 0.1878(2) 0.0499(13) Uani 1 1 d . . .
H2N' H 0.9561 0.3334 0.1620 0.060 Uiso 1 1 calc R . .
N3' N 1.1358(6) 0.3221(3) 0.2452(3) 0.0567(15) Uani 1 1 d . . .
N4' N 1.0441(12) 0.5956(4) 0.1693(4) 0.095(2) Uani 1 1 d . . .
N5' N 1.0343(8) 0.6905(3) -0.1025(3) 0.0685(17) Uani 1 1 d . . .
H5N' H 1.0621 0.7249 -0.0951 0.082 Uiso 1 1 calc R . .
C1' C 0.5599(7) 0.5009(3) 0.0441(4) 0.0550(17) Uani 1 1 d . . .
C2' C 0.4874(7) 0.4621(3) 0.0760(3) 0.0457(15) Uani 1 1 d . . .
H2' H 0.3816 0.4658 0.0870 0.055 Uiso 1 1 calc R . .
C3' C 0.5752(7) 0.4172(3) 0.0917(3) 0.0432(15) Uani 1 1 d . . .
C4' C 0.5390(6) 0.3704(3) 0.1308(3) 0.0410(14) Uani 1 1 d . . .
H4' H 0.5493 0.3817 0.1728 0.049 Uiso 1 1 calc R . .
C5' C 0.3714(7) 0.3448(3) 0.1199(3) 0.0496(16) Uani 1 1 d . . .
H5'1 H 0.3455 0.3248 0.1554 0.060 Uiso 1 1 calc R . .
H5'2 H 0.2927 0.3729 0.1149 0.060 Uiso 1 1 calc R . .
C6' C 0.3558(7) 0.3086(3) 0.0669(3) 0.0513(16) Uani 1 1 d . . .
C7' C 0.4918(8) 0.2829(3) 0.0457(3) 0.0532(17) Uani 1 1 d . . .
H7' H 0.4779 0.2596 0.0135 0.064 Uiso 1 1 calc R . .
C8' C 0.6466(7) 0.2902(3) 0.0703(3) 0.0493(16) Uani 1 1 d . . .
C9' C 0.6797(6) 0.3331(3) 0.1179(3) 0.0419(14) Uani 1 1 d . . .
C10' C 0.7325(7) 0.4131(3) 0.0759(3) 0.0448(15) Uani 1 1 d . . .
C11' C 0.8057(6) 0.4525(3) 0.0432(3) 0.0474(15) Uani 1 1 d . . .
C12' C 0.7201(7) 0.4966(3) 0.0270(4) 0.0553(18) Uani 1 1 d . . .
H12' H 0.7667 0.5235 0.0050 0.066 Uiso 1 1 calc R . .
C13' C 0.9888(8) 0.3820(3) -0.0745(4) 0.064(2) Uani 1 1 d . . .
C14' C 0.897(4) 0.3328(10) -0.0690(8) 0.31(2) Uani 1 1 d . . .
H14D H 0.7977 0.3358 -0.0921 0.467 Uiso 1 1 calc R . .
H14E H 0.8744 0.3269 -0.0276 0.467 Uiso 1 1 calc R . .
H14F H 0.9577 0.3035 -0.0836 0.467 Uiso 1 1 calc R . .
C15' C 0.871(4) 0.4204(13) -0.1007(7) 0.29(2) Uani 1 1 d . . .
H15D H 0.8386 0.4092 -0.1404 0.433 Uiso 1 1 calc R . .
H15E H 0.9198 0.4549 -0.1024 0.433 Uiso 1 1 calc R . .
H15F H 0.7794 0.4219 -0.0761 0.433 Uiso 1 1 calc R . .
C16' C 1.1168(16) 0.3814(16) -0.1117(9) 0.36(3) Uani 1 1 d . . .
H16C H 1.0680 0.3994 -0.1462 0.433 Uiso 1 1 calc R . .
H16D H 1.1149 0.3442 -0.1230 0.433 Uiso 1 1 calc R . .
C17' C 1.2829(12) 0.3929(6) -0.1216(5) 0.106(4) Uani 1 1 d . . .
C18' C 1.3673(11) 0.4144(7) -0.0665(6) 0.126(5) Uani 1 1 d . . .
H18D H 1.3297 0.4497 -0.0588 0.189 Uiso 1 1 calc R . .
H18E H 1.4806 0.4152 -0.0722 0.189 Uiso 1 1 calc R . .
H18F H 1.3458 0.3919 -0.0329 0.189 Uiso 1 1 calc R . .
C19' C 1.377(2) 0.3449(11) -0.1447(12) 0.227(13) Uani 1 1 d . . .
H19D H 1.4020 0.3507 -0.1859 0.340 Uiso 1 1 calc R . .
H19E H 1.3128 0.3134 -0.1418 0.340 Uiso 1 1 calc R . .
H19F H 1.4743 0.3407 -0.1209 0.340 Uiso 1 1 calc R . .
C20' C 1.293(5) 0.423(2) -0.1755(13) 0.40(3) Uani 1 1 d . . .
H20D H 1.3159 0.3996 -0.2081 0.606 Uiso 1 1 calc R . .
H20E H 1.3777 0.4487 -0.1707 0.606 Uiso 1 1 calc R . .
H20F H 1.1934 0.4408 -0.1840 0.606 Uiso 1 1 calc R . .
C21' C 0.7468(7) 0.3060(3) 0.1745(3) 0.0471(15) Uani 1 1 d . . .
C22' C 0.9945(7) 0.2982(3) 0.2400(3) 0.0489(16) Uani 1 1 d . . .
C23' C 1.2314(8) 0.3111(4) 0.2928(3) 0.065(2) Uani 1 1 d . . .
C24' C 1.1870(9) 0.2767(4) 0.3373(4) 0.069(2) Uani 1 1 d . . .
H24' H 1.2555 0.2694 0.3701 0.083 Uiso 1 1 calc R . .
C25' C 1.0380(10) 0.2536(4) 0.3314(4) 0.071(2) Uani 1 1 d . . .
H25' H 1.0040 0.2311 0.3614 0.085 Uiso 1 1 calc R . .
C26' C 0.9381(9) 0.2632(3) 0.2820(3) 0.0570(17) Uani 1 1 d . . .
H26' H 0.8383 0.2469 0.2771 0.068 Uiso 1 1 calc R . .
C27' C 1.3885(10) 0.3422(5) 0.2975(5) 0.096(3) Uani 1 1 d . . .
H27D H 1.4644 0.3265 0.2714 0.145 Uiso 1 1 calc R . .
H27E H 1.4308 0.3412 0.3381 0.145 Uiso 1 1 calc R . .
H27F H 1.3693 0.3784 0.2858 0.145 Uiso 1 1 calc R . .
C28' C 0.8824(10) 0.6300(4) 0.0875(4) 0.077(2) Uani 1 1 d . . .
H28' H 0.7803 0.6304 0.0692 0.092 Uiso 1 1 calc R . .
C29' C 0.9161(16) 0.5975(5) 0.1386(4) 0.101(3) Uani 1 1 d . . .
H29' H 0.8339 0.5754 0.1504 0.121 Uiso 1 1 calc R . .
C30' C 1.1645(12) 0.6272(4) 0.1494(4) 0.084(3) Uani 1 1 d . . .
C31' C 1.3150(17) 0.6281(6) 0.1838(5) 0.113(4) Uani 1 1 d . . .
H31' H 1.3247 0.6084 0.2190 0.136 Uiso 1 1 calc R . .
C32' C 1.4394(15) 0.6561(6) 0.1664(6) 0.112(4) Uani 1 1 d . . .
H32' H 1.5362 0.6552 0.1886 0.135 Uiso 1 1 calc R . .
C33' C 1.4236(11) 0.6867(5) 0.1150(5) 0.101(3) Uani 1 1 d . . .
H33' H 1.5125 0.7058 0.1034 0.121 Uiso 1 1 calc R . .
C34' C 1.2870(9) 0.6905(4) 0.0803(4) 0.071(2) Uani 1 1 d . . .
H34' H 1.2809 0.7125 0.0468 0.086 Uiso 1 1 calc R . .
C35' C 1.1527(10) 0.6594(3) 0.0973(4) 0.067(2) Uani 1 1 d . . .
C36' C 1.0004(8) 0.6604(3) 0.0657(3) 0.0603(18) Uani 1 1 d . . .
C37' C 0.9754(7) 0.6918(3) 0.0088(4) 0.0559(17) Uani 1 1 d . . .
H37' H 1.0327 0.7257 0.0128 0.067 Uiso 1 1 calc R . .
C38' C 1.0427(8) 0.6602(3) -0.0438(3) 0.0569(17) Uani 1 1 d . . .
H38' H 1.1563 0.6535 -0.0339 0.068 Uiso 1 1 calc R . .
C39' C 0.8701(12) 0.6893(4) -0.1340(4) 0.085(3) Uani 1 1 d . . .
H39C H 0.8678 0.7129 -0.1684 0.102 Uiso 1 1 calc R . .
H39D H 0.7891 0.7010 -0.1068 0.102 Uiso 1 1 calc R . .
C40' C 0.8362(14) 0.6319(4) -0.1543(5) 0.096(3) Uani 1 1 d . . .
H40' H 0.8491 0.6296 -0.1977 0.116 Uiso 1 1 calc R . .
C41' C 0.9618(13) 0.5949(4) -0.1223(4) 0.091(3) Uani 1 1 d . . .
H41' H 0.9322 0.5578 -0.1297 0.109 Uiso 1 1 calc R . .
C42' C 0.9632(11) 0.6059(3) -0.0553(4) 0.071(2) Uani 1 1 d . . .
H42C H 1.0227 0.5784 -0.0337 0.085 Uiso 1 1 calc R . .
H42D H 0.8544 0.6062 -0.0415 0.085 Uiso 1 1 calc R . .
C43' C 1.1239(15) 0.6056(5) -0.1471(6) 0.112(4) Uani 1 1 d . . .
H43C H 1.1263 0.5937 -0.1884 0.135 Uiso 1 1 calc R . .
H43D H 1.2064 0.5868 -0.1237 0.135 Uiso 1 1 calc R . .
C44' C 1.1538(14) 0.6665(4) -0.1435(5) 0.099(3) Uani 1 1 d . . .
H44C H 1.2620 0.6734 -0.1281 0.119 Uiso 1 1 calc R . .
H44D H 1.1414 0.6821 -0.1832 0.119 Uiso 1 1 calc R . .
C45' C 0.6621(16) 0.6161(6) -0.1405(6) 0.118(4) Uani 1 1 d . . .
H45' H 0.6010 0.6403 -0.1197 0.142 Uiso 1 1 calc R . .
C46' C 0.593(3) 0.5694(12) -0.1567(12) 0.231(12) Uani 1 1 d . . .
H46C H 0.6511 0.5443 -0.1775 0.277 Uiso 1 1 calc R . .
H46D H 0.4880 0.5624 -0.1470 0.277 Uiso 1 1 calc R . .
O8 O 0.874(3) -0.1648(7) 0.3389(10) 0.291(11) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.860(7) . ?
S1 O5 1.433(6) . ?
S1 O4 1.441(5) . ?
S1 N1 1.576(7) . ?
S1 C11 1.771(6) . ?
O1 C10 1.369(7) . ?
O1 C9 1.470(7) . ?
O2 C6 1.262(8) . ?
O3 C8 1.275(8) . ?
O6 C21 1.204(9) . ?
O7 C37 1.410(8) . ?
O7 H7O 0.8200 . ?
N1 C13 1.499(11) . ?
N1 H1N 0.8600 . ?
N2 C21 1.340(11) . ?
N2 C22 1.381(13) . ?
N2 H2N 0.8600 . ?
N3 C23 1.379(16) . ?
N3 C22 1.418(18) . ?
N4 C29 1.277(14) . ?
N4 C30 1.365(13) . ?
N5 C39 1.465(12) . ?
N5 C38 1.499(10) . ?
N5 C44 1.526(11) . ?
N5 H5N 0.9100 . ?
C1 C12 1.394(10) . ?
C1 C2 1.393(10) . ?
C2 C3 1.370(9) . ?
C2 H2 0.9300 . ?
C3 C10 1.400(9) . ?
C3 C4 1.533(9) . ?
C4 C5 1.514(8) . ?
C4 C9 1.554(9) . ?
C4 H4 0.9800 . ?
C5 C6 1.500(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.400(10) . ?
C7 C8 1.380(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.531(10) . ?
C9 C21 1.502(10) . ?
C10 C11 1.395(9) . ?
C11 C12 1.377(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.457(16) . ?
C13 C16 1.512(15) . ?
C13 C15 1.553(15) . ?
C14 H14A 0.9601 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9601 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.606(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.49(2) . ?
C17 C19 1.51(2) . ?
C17 C20 1.60(3) . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9601 . ?
C18 H18C 0.9601 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C26 1.376(15) . ?
C23 C24 1.31(2) . ?
C23 C27 1.57(2) . ?
C24 C25 1.53(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.332(17) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C36 1.376(11) . ?
C28 C29 1.415(14) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.405(13) . ?
C30 C35 1.454(12) . ?
C31 C32 1.366(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.412(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.420(11) . ?
C36 C37 1.518(11) . ?
C37 C38 1.535(10) . ?
C37 H37 0.9800 . ?
C38 C42 1.522(10) . ?
C38 H38 0.9800 . ?
C39 C40 1.534(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.531(14) . ?
C40 C45 1.582(18) . ?
C40 H40 0.9800 . ?
C41 C42 1.525(13) . ?
C41 C43 1.531(13) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.485(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.274(18) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9300 . ?
C46 H46B 0.9300 . ?
Br1' C1' 1.901(7) . ?
S1' O4' 1.433(5) . ?
S1' O5' 1.440(6) . ?
S1' N1' 1.585(7) . ?
S1' C11' 1.782(5) . ?
O1' C10' 1.366(8) . ?
O1' C9' 1.472(7) . ?
O2' C6' 1.262(8) . ?
O3' C8' 1.269(8) . ?
O6' C21' 1.204(8) . ?
O7' C37' 1.427(8) . ?
O7' H7N' 0.8200 . ?
N1' C13' 1.483(10) . ?
N1' H1N' 0.8600 . ?
N2' C21' 1.362(8) . ?
N2' C22' 1.424(8) . ?
N2' H2N' 0.8600 . ?
N3' C22' 1.326(9) . ?
N3' C23' 1.331(9) . ?
N4' C29' 1.247(14) . ?
N4' C30' 1.370(14) . ?
N5' C44' 1.506(11) . ?
N5' C38' 1.513(9) . ?
N5' C39' 1.516(12) . ?
N5' H5N' 0.9100 . ?
C1' C2' 1.365(10) . ?
C1' C12' 1.408(9) . ?
C2' C3' 1.386(9) . ?
C2' H2' 0.9300 . ?
C3' C10' 1.376(8) . ?
C3' C4' 1.502(9) . ?
C4' C9' 1.541(8) . ?
C4' C5' 1.551(8) . ?
C4' H4' 0.9800 . ?
C5' C6' 1.492(10) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C6' C7' 1.405(10) . ?
C7' C8' 1.397(10) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.530(10) . ?
C9' C21' 1.523(9) . ?
C10' C11' 1.386(9) . ?
C11' C12' 1.363(10) . ?
C12' H12' 0.9300 . ?
C13' C16' 1.378(15) . ?
C13' C14' 1.464(17) . ?
C13' C15' 1.482(16) . ?
C14' H14D 0.9601 . ?
C14' H14E 0.9601 . ?
C14' H14F 0.9601 . ?
C15' H15D 0.9756 . ?
C15' H15E 0.9746 . ?
C15' H15F 0.9750 . ?
C16' C17' 1.441(16) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' C20' 1.43(3) . ?
C17' C18' 1.493(17) . ?
C17' C19' 1.54(2) . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9606 . ?
C19' H19E 0.9606 . ?
C19' H19F 0.9606 . ?
C20' H20D 0.9620 . ?
C20' H20E 0.9618 . ?
C20' H20F 0.9620 . ?
C22' C26' 1.383(10) . ?
C23' C24' 1.378(12) . ?
C23' C27' 1.527(13) . ?
C24' C25' 1.375(12) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.376(11) . ?
C25' H25' 0.9300 . ?
C26' H26' 0.9300 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' C36' 1.352(11) . ?
C28' C29' 1.423(14) . ?
C28' H28' 0.9300 . ?
C29' H29' 0.9300 . ?
C30' C35' 1.417(12) . ?
C30' C31' 1.445(16) . ?
C31' C32' 1.325(19) . ?
C31' H31' 0.9300 . ?
C32' C33' 1.384(18) . ?
C32' H32' 0.9300 . ?
C33' C34' 1.355(12) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.431(12) . ?
C34' H34' 0.9300 . ?
C35' C36' 1.430(11) . ?
C36' C37' 1.502(11) . ?
C37' C38' 1.542(11) . ?
C37' H37' 0.9800 . ?
C38' C42' 1.537(11) . ?
C38' H38' 0.9800 . ?
C39' C40' 1.538(15) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' C45' 1.549(17) . ?
C40' C41' 1.555(16) . ?
C40' H40' 0.9800 . ?
C41' C43' 1.506(15) . ?
C41' C42' 1.517(13) . ?
C41' H41' 0.9800 . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
C43' C44' 1.554(16) . ?
C43' H43C 0.9700 . ?
C43' H43D 0.9700 . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?
C45' C46' 1.35(3) . ?
C45' H45' 0.9300 . ?
C46' H46C 0.9300 . ?
C46' H46D 0.9300 . ?

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
O5 S1 O4 120.1(4) . . ?
O5 S1 N1 105.9(3) . . ?
O4 S1 N1 110.0(4) . . ?
O5 S1 C11 106.5(3) . . ?
O4 S1 C11 104.7(3) . . ?
N1 S1 C11 109.3(3) . . ?
C10 O1 C9 106.6(4) . . ?
C37 O7 H7O 109.5 . . ?
C13 N1 S1 130.2(5) . . ?
C13 N1 H1N 114.9 . . ?
S1 N1 H1N 114.9 . . ?
C21 N2 C22 128.9(8) . . ?
C21 N2 H2N 115.5 . . ?
C22 N2 H2N 115.5 . . ?
C23 N3 C22 117.3(12) . . ?
C29 N4 C30 117.4(9) . . ?
C39 N5 C38 112.3(6) . . ?
C39 N5 C44 109.0(7) . . ?
C38 N5 C44 108.0(7) . . ?
C39 N5 H5N 109.1 . . ?
C38 N5 H5N 109.2 . . ?
C44 N5 H5N 109.2 . . ?
C12 C1 C2 120.2(6) . . ?
C12 C1 Br1 119.7(5) . . ?
C2 C1 Br1 120.0(5) . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C10 120.8(6) . . ?
C2 C3 C4 131.8(5) . . ?
C10 C3 C4 107.1(5) . . ?
C5 C4 C3 114.3(5) . . ?
C5 C4 C9 115.1(6) . . ?
C3 C4 C9 100.8(5) . . ?
C5 C4 H4 108.8 . . ?
C3 C4 H4 108.8 . . ?
C9 C4 H4 108.8 . . ?
C6 C5 C4 114.8(5) . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
O2 C6 C7 122.2(7) . . ?
O2 C6 C5 117.8(5) . . ?
C7 C6 C5 119.9(6) . . ?
C8 C7 C6 123.6(7) . . ?
C8 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
O3 C8 C7 123.5(7) . . ?
O3 C8 C9 115.3(6) . . ?
C7 C8 C9 121.0(6) . . ?
O1 C9 C21 109.1(5) . . ?
O1 C9 C8 106.2(5) . . ?
C21 C9 C8 109.5(6) . . ?
O1 C9 C4 105.9(5) . . ?
C21 C9 C4 111.5(6) . . ?
C8 C9 C4 114.2(5) . . ?
O1 C10 C11 125.2(5) . . ?
O1 C10 C3 113.8(5) . . ?
C11 C10 C3 121.0(6) . . ?
C12 C11 C10 117.5(6) . . ?
C12 C11 S1 120.9(5) . . ?
C10 C11 S1 121.6(5) . . ?
C11 C12 C1 121.8(6) . . ?
C11 C12 H12 119.1 . . ?
C1 C12 H12 119.1 . . ?
C14 C13 N1 112.8(10) . . ?
C14 C13 C16 119.5(11) . . ?
N1 C13 C16 109.4(8) . . ?
C14 C13 C15 99.4(15) . . ?
N1 C13 C15 103.5(7) . . ?
C16 C13 C15 110.7(11) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C17 122.2(13) . . ?
C13 C16 H16A 106.8 . . ?
C17 C16 H16A 106.8 . . ?
C13 C16 H16B 106.8 . . ?
C17 C16 H16B 106.8 . . ?
H16A C16 H16B 106.6 . . ?
C18 C17 C19 118.3(19) . . ?
C18 C17 C20 103.2(16) . . ?
C19 C17 C20 112.9(14) . . ?
C18 C17 C16 110.9(18) . . ?
C19 C17 C16 114.6(10) . . ?
C20 C17 C16 93.6(13) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.6 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.4 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 N2 123.2(7) . . ?
O6 C21 C9 119.4(6) . . ?
N2 C21 C9 117.2(6) . . ?
C26 C22 N2 126.0(11) . . ?
C26 C22 N3 121.7(11) . . ?
N2 C22 N3 110.4(12) . . ?
C24 C23 N3 120.4(17) . . ?
C24 C23 C27 125.2(14) . . ?
N3 C23 C27 114.3(13) . . ?
C23 C24 C25 121.5(14) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 115.5(13) . . ?
C26 C25 H25 122.3 . . ?
C24 C25 H25 122.2 . . ?
C25 C26 C22 120.2(12) . . ?
C25 C26 H26 119.9 . . ?
C22 C26 H26 119.9 . . ?
C23 C27 H27A 109.4 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C28 C29 118.3(9) . . ?
C36 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
N4 C29 C28 126.5(9) . . ?
N4 C29 H29 116.7 . . ?
C28 C29 H29 116.7 . . ?
N4 C30 C31 118.4(9) . . ?
N4 C30 C35 121.8(8) . . ?
C31 C30 C35 119.6(9) . . ?
C32 C31 C30 119.6(10) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 122.3(9) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.9 . . ?
C34 C33 C32 118.3(9) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C33 C34 C35 122.2(9) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 124.7(7) . . ?
C34 C35 C30 117.7(7) . . ?
C36 C35 C30 117.6(7) . . ?
C28 C36 C35 118.4(7) . . ?
C28 C36 C37 120.7(7) . . ?
C35 C36 C37 121.0(6) . . ?
O7 C37 C36 109.8(6) . . ?
O7 C37 C38 110.5(6) . . ?
C36 C37 C38 109.5(6) . . ?
O7 C37 H37 109.0 . . ?
C36 C37 H37 109.0 . . ?
C38 C37 H37 109.0 . . ?
N5 C38 C42 107.1(6) . . ?
N5 C38 C37 111.6(6) . . ?
C42 C38 C37 116.5(6) . . ?
N5 C38 H38 107.1 . . ?
C42 C38 H38 107.1 . . ?
C37 C38 H38 107.1 . . ?
N5 C39 C40 110.1(7) . . ?
N5 C39 H39A 109.7 . . ?
C40 C39 H39A 109.6 . . ?
N5 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C41 C40 C39 106.3(7) . . ?
C41 C40 C45 112.4(10) . . ?
C39 C40 C45 109.6(9) . . ?
C41 C40 H40 109.5 . . ?
C39 C40 H40 109.5 . . ?
C45 C40 H40 109.5 . . ?
C42 C41 C40 109.7(8) . . ?
C42 C41 C43 109.9(8) . . ?
C40 C41 C43 106.9(8) . . ?
C42 C41 H41 110.1 . . ?
C40 C41 H41 110.1 . . ?
C43 C41 H41 110.1 . . ?
C38 C42 C41 108.8(6) . . ?
C38 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
C38 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C44 C43 C41 109.0(8) . . ?
C44 C43 H43A 109.9 . . ?
C41 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
C41 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 N5 108.9(7) . . ?
C43 C44 H44A 109.9 . . ?
N5 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
N5 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C46 C45 C40 127.0(14) . . ?
C46 C45 H45 116.5 . . ?
C40 C45 H45 116.5 . . ?
C45 C46 H46A 119.9 . . ?
C45 C46 H46B 120.1 . . ?
H46A C46 H46B 120.0 . . ?
O4' S1' O5' 120.7(4) . . ?
O4' S1' N1' 109.9(4) . . ?
O5' S1' N1' 106.7(3) . . ?
O4' S1' C11' 104.8(3) . . ?
O5' S1' C11' 105.4(3) . . ?
N1' S1' C11' 108.9(3) . . ?
C10' O1' C9' 106.3(4) . . ?
C37' O7' H7N' 109.5 . . ?
C13' N1' S1' 130.3(5) . . ?
C13' N1' H1N' 114.9 . . ?
S1' N1' H1N' 114.9 . . ?
C21' N2' C22' 126.7(6) . . ?
C21' N2' H2N' 116.6 . . ?
C22' N2' H2N' 116.6 . . ?
C22' N3' C23' 118.7(7) . . ?
C29' N4' C30' 115.1(8) . . ?
C44' N5' C38' 108.2(7) . . ?
C44' N5' C39' 108.6(8) . . ?
C38' N5' C39' 113.6(6) . . ?
C44' N5' H5N' 108.8 . . ?
C38' N5' H5N' 108.8 . . ?
C39' N5' H5N' 108.8 . . ?
C2' C1' C12' 122.1(6) . . ?
C2' C1' Br1' 119.6(4) . . ?
C12' C1' Br1' 118.3(5) . . ?
C1' C2' C3' 118.4(5) . . ?
C1' C2' H2' 120.8 . . ?
C3' C2' H2' 120.8 . . ?
C10' C3' C2' 119.8(6) . . ?
C10' C3' C4' 107.8(5) . . ?
C2' C3' C4' 132.0(5) . . ?
C3' C4' C9' 101.4(5) . . ?
C3' C4' C5' 115.9(5) . . ?
C9' C4' C5' 113.9(5) . . ?
C3' C4' H4' 108.4 . . ?
C9' C4' H4' 108.4 . . ?
C5' C4' H4' 108.4 . . ?
C6' C5' C4' 115.4(5) . . ?
C6' C5' H5'1 108.4 . . ?
C4' C5' H5'1 108.4 . . ?
C6' C5' H5'2 108.4 . . ?
C4' C5' H5'2 108.4 . . ?
H5'1 C5' H5'2 107.5 . . ?
O2' C6' C7' 122.3(7) . . ?
O2' C6' C5' 117.5(6) . . ?
C7' C6' C5' 120.1(6) . . ?
C8' C7' C6' 123.6(6) . . ?
C8' C7' H7' 118.2 . . ?
C6' C7' H7' 118.2 . . ?
O3' C8' C7' 124.3(6) . . ?
O3' C8' C9' 115.3(5) . . ?
C7' C8' C9' 120.4(6) . . ?
O1' C9' C21' 108.4(4) . . ?
O1' C9' C8' 105.7(5) . . ?
C21' C9' C8' 108.1(5) . . ?
O1' C9' C4' 106.0(5) . . ?
C21' C9' C4' 112.1(5) . . ?
C8' C9' C4' 116.2(5) . . ?
O1' C10' C3' 114.2(5) . . ?
O1' C10' C11' 124.1(5) . . ?
C3' C10' C11' 121.7(6) . . ?
C12' C11' C10' 119.1(5) . . ?
C12' C11' S1' 120.9(5) . . ?
C10' C11' S1' 119.9(5) . . ?
C11' C12' C1' 119.0(6) . . ?
C11' C12' H12' 120.5 . . ?
C1' C12' H12' 120.5 . . ?
C16' C13' C14' 118(2) . . ?
C16' C13' C15' 107(2) . . ?
C14' C13' C15' 104(2) . . ?
C16' C13' N1' 112.9(8) . . ?
C14' C13' N1' 102.7(9) . . ?
C15' C13' N1' 112.8(10) . . ?
C13' C14' H14D 109.4 . . ?
C13' C14' H14E 109.4 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.6 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13' C15' H15D 111.4 . . ?
C13' C15' H15E 110.7 . . ?
H15D C15' H15E 107.8 . . ?
C13' C15' H15F 111.0 . . ?
H15D C15' H15F 107.9 . . ?
H15E C15' H15F 108.0 . . ?
C13' C16' C17' 149.6(13) . . ?
C13' C16' H16C 99.1 . . ?
C17' C16' H16C 99.1 . . ?
C13' C16' H16D 99.4 . . ?
C17' C16' H16D 99.5 . . ?
H16C C16' H16D 104.0 . . ?
C20' C17' C16' 109(2) . . ?
C20' C17' C18' 117(3) . . ?
C16' C17' C18' 111.9(9) . . ?
C20' C17' C19' 95(2) . . ?
C16' C17' C19' 113(2) . . ?
C18' C17' C19' 109.2(13) . . ?
C17' C18' H18D 109.4 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17' C19' H19D 109.2 . . ?
C17' C19' H19E 109.6 . . ?
H19D C19' H19E 109.4 . . ?
C17' C19' H19F 109.8 . . ?
H19D C19' H19F 109.4 . . ?
H19E C19' H19F 109.4 . . ?
C17' C20' H20D 110.1 . . ?
C17' C20' H20E 109.0 . . ?
H20D C20' H20E 109.2 . . ?
C17' C20' H20F 109.9 . . ?
H20D C20' H20F 109.3 . . ?
H20E C20' H20F 109.3 . . ?
O6' C21' N2' 125.3(6) . . ?
O6' C21' C9' 119.6(5) . . ?
N2' C21' C9' 115.1(5) . . ?
N3' C22' C26' 123.7(6) . . ?
N3' C22' N2' 111.8(6) . . ?
C26' C22' N2' 124.4(6) . . ?
N3' C23' C24' 122.3(7) . . ?
N3' C23' C27' 115.7(8) . . ?
C24' C23' C27' 121.8(7) . . ?
C25' C24' C23' 117.7(7) . . ?
C25' C24' H24' 121.2 . . ?
C23' C24' H24' 121.2 . . ?
C24' C25' C26' 121.4(8) . . ?
C24' C25' H25' 119.3 . . ?
C26' C25' H25' 119.3 . . ?
C25' C26' C22' 116.2(7) . . ?
C25' C26' H26' 121.9 . . ?
C22' C26' H26' 121.9 . . ?
C23' C27' H27D 109.4 . . ?
C23' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C23' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C36' C28' C29' 119.3(9) . . ?
C36' C28' H28' 120.4 . . ?
C29' C28' H28' 120.3 . . ?
N4' C29' C28' 126.9(10) . . ?
N4' C29' H29' 116.5 . . ?
C28' C29' H29' 116.6 . . ?
N4' C30' C35' 124.7(8) . . ?
N4' C30' C31' 118.1(10) . . ?
C35' C30' C31' 117.2(11) . . ?
C32' C31' C30' 121.9(11) . . ?
C32' C31' H31' 119.1 . . ?
C30' C31' H31' 119.0 . . ?
C31' C32' C33' 119.1(10) . . ?
C31' C32' H32' 120.4 . . ?
C33' C32' H32' 120.5 . . ?
C34' C33' C32' 124.3(11) . . ?
C34' C33' H33' 117.9 . . ?
C32' C33' H33' 117.8 . . ?
C33' C34' C35' 117.4(9) . . ?
C33' C34' H34' 121.3 . . ?
C35' C34' H34' 121.3 . . ?
C30' C35' C36' 116.5(8) . . ?
C30' C35' C34' 120.0(8) . . ?
C36' C35' C34' 123.4(7) . . ?
C28' C36' C35' 117.3(7) . . ?
C28' C36' C37' 121.5(7) . . ?
C35' C36' C37' 121.2(7) . . ?
O7' C37' C36' 108.8(6) . . ?
O7' C37' C38' 111.4(6) . . ?
C36' C37' C38' 109.2(6) . . ?
O7' C37' H37' 109.2 . . ?
C36' C37' H37' 109.2 . . ?
C38' C37' H37' 109.2 . . ?
N5' C38' C42' 107.4(6) . . ?
N5' C38' C37' 113.0(6) . . ?
C42' C38' C37' 114.8(6) . . ?
N5' C38' H38' 107.1 . . ?
C42' C38' H38' 107.1 . . ?
C37' C38' H38' 107.1 . . ?
N5' C39' C40' 107.9(9) . . ?
N5' C39' H39C 110.1 . . ?
C40' C39' H39C 110.1 . . ?
N5' C39' H39D 110.1 . . ?
C40' C39' H39D 110.2 . . ?
H39C C39' H39D 108.4 . . ?
C39' C40' C45' 110.3(10) . . ?
C39' C40' C41' 108.3(8) . . ?
C45' C40' C41' 112.1(9) . . ?
C39' C40' H40' 108.7 . . ?
C45' C40' H40' 108.7 . . ?
C41' C40' H40' 108.7 . . ?
C43' C41' C42' 110.8(9) . . ?
C43' C41' C40' 108.9(9) . . ?
C42' C41' C40' 108.8(9) . . ?
C43' C41' H41' 109.4 . . ?
C42' C41' H41' 109.4 . . ?
C40' C41' H41' 109.5 . . ?
C41' C42' C38' 108.2(7) . . ?
C41' C42' H42C 110.1 . . ?
C38' C42' H42C 110.1 . . ?
C41' C42' H42D 110.1 . . ?
C38' C42' H42D 110.0 . . ?
H42C C42' H42D 108.4 . . ?
C41' C43' C44' 107.6(9) . . ?
C41' C43' H43C 110.2 . . ?
C44' C43' H43C 110.2 . . ?
C41' C43' H43D 110.2 . . ?
C44' C43' H43D 110.2 . . ?
H43C C43' H43D 108.5 . . ?
N5' C44' C43' 108.6(7) . . ?
N5' C44' H44C 110.0 . . ?
C43' C44' H44C 110.0 . . ?
N5' C44' H44D 110.0 . . ?
C43' C44' H44D 109.9 . . ?
H44C C44' H44D 108.4 . . ?
C46' C45' C40' 124.3(16) . . ?
C46' C45' H45' 117.9 . . ?
C40' C45' H45' 117.8 . . ?
C45' C46' H46C 120.1 . . ?
C45' C46' H46D 119.9 . . ?
H46C C46' H46D 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        67.48
_diffrn_measured_fraction_theta_full 0.935
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.091
