 
data_101j 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C34 H29 Br2 N3 O5 S2'  
_chemical_formula_sum 
 'C34 H29 Br2 N3 O5 S2' 
_chemical_formula_weight          783.54 
  
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' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    11.6878(4) 
_cell_length_b                    12.5438(4) 
_cell_length_c                    13.3312(4) 
_cell_angle_alpha                 70.9079(14) 
_cell_angle_beta                  72.8568(15) 
_cell_angle_gamma                 81.4490(16) 
_cell_volume                      1761.95(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     4773 
_cell_measurement_theta_min       2.44 
_cell_measurement_theta_max       21.25 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.477 
_exptl_crystal_F_000              792 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.250 
_exptl_crystal_size_mid           0.220 
_exptl_crystal_size_min           0.180 
_exptl_absorpt_coefficient_mu     2.463 
_shelx_estimated_absorpt_T_min    0.578 
_shelx_estimated_absorpt_T_max    0.666 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.578 
_exptl_absorpt_correction_T_max   0.666 
_exptl_absorpt_process_details     'SADABS V2014/5(Bruker AXS.Inc)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             25573 
_diffrn_reflns_av_unetI/netI      0.0481 
_diffrn_reflns_av_R_equivalents   0.0424 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.721 
_diffrn_reflns_theta_max          25.000 
_diffrn_reflns_theta_full         25.000 
_diffrn_measured_fraction_theta_max   0.997 
_diffrn_measured_fraction_theta_full  0.997 
_diffrn_reflns_Laue_measured_fraction_max    0.997 
_diffrn_reflns_Laue_measured_fraction_full   0.997 
_diffrn_reflns_point_group_measured_fraction_max   0.997 
_diffrn_reflns_point_group_measured_fraction_full  0.997 
_reflns_number_total              6171 
_reflns_number_gt                 3824 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0621P)²+1.9178P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          6171 
_refine_ls_number_parameters      428 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0982 
_refine_ls_R_factor_gt            0.0531 
_refine_ls_wR_factor_ref          0.1477 
_refine_ls_wR_factor_gt           0.1262 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Br1 Br 0.43879(8) 0.36643(6) 0.49135(6) 0.1072(3) Uani 1 1 d . . . . . 
Br2 Br 0.76217(6) 0.09487(5) 1.49197(5) 0.0834(2) Uani 1 1 d . . . . . 
C1 C 0.4777(4) 0.0983(4) 0.7589(4) 0.0537(12) Uani 1 1 d . . . . . 
H1 H 0.4374 0.0335 0.8026 0.064 Uiso 1 1 calc R U . . . 
C2 C 0.4346(5) 0.1729(5) 0.6748(4) 0.0641(14) Uani 1 1 d . . . . . 
H2 H 0.3650 0.1590 0.6619 0.077 Uiso 1 1 calc R U . . . 
C3 C 0.4950(5) 0.2680(4) 0.6100(4) 0.0586(13) Uani 1 1 d . . . . . 
C4 C 0.5995(4) 0.2887(4) 0.6273(4) 0.0526(12) Uani 1 1 d . . . . . 
H4 H 0.6412 0.3523 0.5820 0.063 Uiso 1 1 calc R U . . . 
C5 C 0.6409(4) 0.2147(4) 0.7121(4) 0.0450(11) Uani 1 1 d . . . . . 
H5 H 0.7105 0.2288 0.7247 0.054 Uiso 1 1 calc R U . . . 
C6 C 0.5806(4) 0.1190(3) 0.7791(3) 0.0386(10) Uani 1 1 d . . . . . 
C7 C 0.6269(4) 0.0331(4) 0.8677(4) 0.0456(11) Uani 1 1 d . . . . . 
C8 C 0.6860(4) 0.0650(3) 0.9347(3) 0.0381(10) Uani 1 1 d . . . . . 
C9 C 0.6898(3) 0.1639(3) 0.9579(3) 0.0370(10) Uani 1 1 d . . . . . 
C10 C 0.7588(3) 0.1366(3) 1.0354(3) 0.0357(10) Uani 1 1 d . . . . . 
C11 C 0.7950(4) 0.0213(3) 1.0585(3) 0.0369(10) Uani 1 1 d . . . . . 
C12 C 0.8688(3) -0.0470(3) 1.1288(3) 0.0365(10) Uani 1 1 d . . . . . 
C13 C 0.8765(4) -0.0394(3) 1.2312(3) 0.0373(10) Uani 1 1 d . . . . . 
C14 C 0.8143(4) 0.0260(4) 1.3005(4) 0.0444(11) Uani 1 1 d . . . . . 
H14 H 0.7544 0.0801 1.2814 0.053 Uiso 1 1 calc R U . . . 
C15 C 0.8444(4) 0.0075(4) 1.3970(4) 0.0509(12) Uani 1 1 d . . . . . 
C16 C 0.9320(5) -0.0739(4) 1.4290(4) 0.0594(13) Uani 1 1 d . . . . . 
H16 H 0.9504 -0.0831 1.4947 0.071 Uiso 1 1 calc R U . . . 
C17 C 0.9910(4) -0.1403(4) 1.3645(4) 0.0531(12) Uani 1 1 d . . . . . 
H17 H 1.0484 -0.1961 1.3861 0.064 Uiso 1 1 calc R U . . . 
C18 C 0.9633(4) -0.1222(4) 1.2654(3) 0.0418(10) Uani 1 1 d . . . . . 
C19 C 0.9484(4) -0.1342(3) 1.1076(4) 0.0420(10) Uani 1 1 d . . . . . 
H19 H 0.9615 -0.1590 1.0463 0.050 Uiso 1 1 calc R U . . . 
C20 C 0.6312(4) 0.2773(3) 0.9200(3) 0.0350(9) Uani 1 1 d . . . . . 
C21 C 0.5125(4) 0.2937(3) 0.9571(4) 0.0443(11) Uani 1 1 d . . . . . 
H21 H 0.4698 0.2314 1.0041 0.053 Uiso 1 1 calc R U . . . 
C22 C 0.5138(4) 0.4865(3) 0.8637(4) 0.0418(11) Uani 1 1 d . . . . . 
C23 C 0.4459(4) 0.5878(4) 0.8424(4) 0.0561(13) Uani 1 1 d . . . . . 
H23 H 0.3634 0.5910 0.8727 0.067 Uiso 1 1 calc R U . . . 
C24 C 0.5039(5) 0.6827(4) 0.7757(4) 0.0600(14) Uani 1 1 d . . . . . 
H24 H 0.4595 0.7513 0.7620 0.072 Uiso 1 1 calc R U . . . 
C25 C 0.6266(5) 0.6808(4) 0.7274(4) 0.0503(12) Uani 1 1 d . . . . . 
C26 C 0.6912(4) 0.5789(3) 0.7500(4) 0.0456(11) Uani 1 1 d . . . . . 
H26 H 0.7735 0.5759 0.7185 0.055 Uiso 1 1 calc R U . . . 
C27 C 0.6360(4) 0.4797(3) 0.8192(3) 0.0374(10) Uani 1 1 d . . . . . 
C28 C 0.7031(4) 0.3704(3) 0.8457(4) 0.0378(10) Uani 1 1 d . . . . . 
C29 C 0.7973(4) 0.2175(4) 1.0710(4) 0.0412(10) Uani 1 1 d . . . . . 
C30 C 0.6851(6) 0.7883(4) 0.6518(5) 0.0807(18) Uani 1 1 d . . . . . 
H30A H 0.6771 0.8407 0.6925 0.121 Uiso 1 1 calc R U . . . 
H30B H 0.6468 0.8211 0.5931 0.121 Uiso 1 1 calc R U . . . 
H30C H 0.7686 0.7715 0.6216 0.121 Uiso 1 1 calc R U . . . 
C31 C 0.0962(11) 0.4324(10) 0.6327(17) 0.355(15) Uani 1 1 d . . . . . 
H31A H 0.0623 0.4047 0.7108 0.532 Uiso 1 1 calc R U . . . 
H31B H 0.1700 0.3900 0.6123 0.532 Uiso 1 1 calc R U . . . 
H31C H 0.0410 0.4242 0.5952 0.532 Uiso 1 1 calc R U . . . 
C32 C 0.1913(14) 0.5466(16) 0.7029(11) 0.291(11) Uani 1 1 d . . . . . 
H32A H 0.1973 0.6180 0.7124 0.437 Uiso 1 1 calc R U . . . 
H32B H 0.2702 0.5114 0.6840 0.437 Uiso 1 1 calc R U . . . 
H32C H 0.1445 0.4986 0.7701 0.437 Uiso 1 1 calc R U . . . 
C33 C 0.1123(5) 0.4117(4) 0.0750(5) 0.0780(17) Uani 1 1 d . . . . . 
H33A H 0.1564 0.4639 0.0093 0.117 Uiso 1 1 calc R U . . . 
H33B H 0.1015 0.4395 0.1364 0.117 Uiso 1 1 calc R U . . . 
H33C H 0.0354 0.4038 0.0669 0.117 Uiso 1 1 calc R U . . . 
C34 C 0.0825(5) 0.2008(5) 0.2106(5) 0.0854(19) Uani 1 1 d . . . . . 
H34A H 0.0098 0.2063 0.1890 0.128 Uiso 1 1 calc R U . . . 
H34B H 0.0671 0.2310 0.2711 0.128 Uiso 1 1 calc R U . . . 
H34C H 0.1107 0.1230 0.2325 0.128 Uiso 1 1 calc R U . . . 
N1 N 0.7493(3) -0.0190(3) 0.9975(3) 0.0401(9) Uani 1 1 d . . . . . 
N2 N 1.0049(3) -0.1787(3) 1.1883(3) 0.0465(10) Uani 1 1 d . . . . . 
N3 N 0.8278(4) 0.2848(3) 1.0957(4) 0.0596(11) Uani 1 1 d . . . . . 
O1 O 0.6142(3) -0.0668(3) 0.8840(3) 0.0704(11) Uani 1 1 d . . . . . 
O2 O 0.4506(2) 0.3931(2) 0.9316(3) 0.0531(8) Uani 1 1 d . . . . . 
O3 O 0.8120(3) 0.3596(2) 0.8071(3) 0.0564(9) Uani 1 1 d . . . . . 
O4 O 0.0054(6) 0.6274(5) 0.6272(6) 0.160(2) Uani 1 1 d . . . . . 
O5 O 0.1972(3) 0.2401(3) 0.0016(3) 0.0697(10) Uani 1 1 d . . . . . 
S1 S 0.1227(2) 0.5677(2) 0.5981(2) 0.1430(10) Uani 1 1 d . . . . . 
S2 S 0.19282(11) 0.27853(10) 0.09810(11) 0.0552(3) Uani 1 1 d . . . . . 
H1N H 0.756(4) -0.083(4) 0.995(3) 0.041(13) Uiso 1 1 d . . . . . 
H2N H 1.060(5) -0.232(5) 1.189(4) 0.076(18) Uiso 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 C3 1.885(5) . ? 
Br2 C15 1.898(5) . ? 
C1 C2 1.376(7) . ? 
C1 C6 1.384(6) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.373(7) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.383(7) . ? 
C4 C5 1.369(6) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.384(6) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.489(6) . ? 
C7 O1 1.224(5) . ? 
C7 C8 1.454(6) . ? 
C8 C9 1.383(6) . ? 
C8 N1 1.384(5) . ? 
C9 C10 1.418(6) . ? 
C9 C20 1.481(5) . ? 
C10 C11 1.403(5) . ? 
C10 C29 1.426(6) . ? 
C11 N1 1.345(5) . ? 
C11 C12 1.445(5) . ? 
C12 C19 1.373(6) . ? 
C12 C13 1.429(6) . ? 
C13 C18 1.402(6) . ? 
C13 C14 1.406(6) . ? 
C14 C15 1.372(6) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.391(7) . ? 
C16 C17 1.362(7) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.392(6) . ? 
C17 H17 0.9300 . ? 
C18 N2 1.369(6) . ? 
C19 N2 1.351(5) . ? 
C19 H19 0.9300 . ? 
C20 C21 1.337(6) . ? 
C20 C28 1.448(6) . ? 
C21 O2 1.340(5) . ? 
C21 H21 0.9300 . ? 
C22 C27 1.377(6) . ? 
C22 O2 1.380(5) . ? 
C22 C23 1.386(6) . ? 
C23 C24 1.363(7) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.388(7) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.375(6) . ? 
C25 C30 1.510(7) . ? 
C26 C27 1.397(6) . ? 
C26 H26 0.9300 . ? 
C27 C28 1.465(6) . ? 
C28 O3 1.230(5) . ? 
C29 N3 1.135(5) . ? 
C30 H30A 0.9600 . ? 
C30 H30B 0.9600 . ? 
C30 H30C 0.9600 . ? 
C31 S1 1.658(12) . ? 
C31 H31A 0.9600 . ? 
C31 H31B 0.9600 . ? 
C31 H31C 0.9600 . ? 
C32 S1 1.738(12) . ? 
C32 H32A 0.9600 . ? 
C32 H32B 0.9600 . ? 
C32 H32C 0.9600 . ? 
C33 S2 1.771(5) . ? 
C33 H33A 0.9600 . ? 
C33 H33B 0.9600 . ? 
C33 H33C 0.9600 . ? 
C34 S2 1.772(6) . ? 
C34 H34A 0.9600 . ? 
C34 H34B 0.9600 . ? 
C34 H34C 0.9600 . ? 
N1 H1N 0.80(4) . ? 
N2 H2N 0.86(6) . ? 
O4 S1 1.471(6) . ? 
O5 S2 1.500(4) . ? 
  
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 
C2 C1 C6 120.6(4) . . ? 
C2 C1 H1 119.7 . . ? 
C6 C1 H1 119.7 . . ? 
C3 C2 C1 119.5(5) . . ? 
C3 C2 H2 120.3 . . ? 
C1 C2 H2 120.3 . . ? 
C2 C3 C4 120.8(4) . . ? 
C2 C3 Br1 119.1(4) . . ? 
C4 C3 Br1 120.0(4) . . ? 
C5 C4 C3 119.3(4) . . ? 
C5 C4 H4 120.4 . . ? 
C3 C4 H4 120.4 . . ? 
C4 C5 C6 120.9(4) . . ? 
C4 C5 H5 119.6 . . ? 
C6 C5 H5 119.6 . . ? 
C1 C6 C5 119.0(4) . . ? 
C1 C6 C7 118.6(4) . . ? 
C5 C6 C7 122.3(4) . . ? 
O1 C7 C8 119.6(4) . . ? 
O1 C7 C6 118.6(4) . . ? 
C8 C7 C6 121.8(4) . . ? 
C9 C8 N1 107.4(4) . . ? 
C9 C8 C7 134.6(4) . . ? 
N1 C8 C7 117.9(4) . . ? 
C8 C9 C10 106.3(3) . . ? 
C8 C9 C20 130.5(4) . . ? 
C10 C9 C20 123.1(4) . . ? 
C11 C10 C9 108.7(4) . . ? 
C11 C10 C29 126.3(4) . . ? 
C9 C10 C29 124.4(4) . . ? 
N1 C11 C10 106.1(4) . . ? 
N1 C11 C12 123.3(4) . . ? 
C10 C11 C12 130.6(4) . . ? 
C19 C12 C13 106.0(3) . . ? 
C19 C12 C11 125.2(4) . . ? 
C13 C12 C11 128.8(4) . . ? 
C18 C13 C14 118.7(4) . . ? 
C18 C13 C12 107.0(4) . . ? 
C14 C13 C12 134.2(4) . . ? 
C15 C14 C13 118.0(4) . . ? 
C15 C14 H14 121.0 . . ? 
C13 C14 H14 121.0 . . ? 
C14 C15 C16 122.6(4) . . ? 
C14 C15 Br2 118.9(4) . . ? 
C16 C15 Br2 118.5(4) . . ? 
C17 C16 C15 120.3(5) . . ? 
C17 C16 H16 119.8 . . ? 
C15 C16 H16 119.8 . . ? 
C16 C17 C18 118.2(4) . . ? 
C16 C17 H17 120.9 . . ? 
C18 C17 H17 120.9 . . ? 
N2 C18 C17 130.2(4) . . ? 
N2 C18 C13 107.6(4) . . ? 
C17 C18 C13 122.2(4) . . ? 
N2 C19 C12 110.3(4) . . ? 
N2 C19 H19 124.9 . . ? 
C12 C19 H19 124.9 . . ? 
C21 C20 C28 120.4(4) . . ? 
C21 C20 C9 119.8(4) . . ? 
C28 C20 C9 119.8(3) . . ? 
C20 C21 O2 124.9(4) . . ? 
C20 C21 H21 117.5 . . ? 
O2 C21 H21 117.5 . . ? 
C27 C22 O2 122.4(3) . . ? 
C27 C22 C23 122.0(4) . . ? 
O2 C22 C23 115.6(4) . . ? 
C24 C23 C22 118.0(5) . . ? 
C24 C23 H23 121.0 . . ? 
C22 C23 H23 121.0 . . ? 
C23 C24 C25 122.6(4) . . ? 
C23 C24 H24 118.7 . . ? 
C25 C24 H24 118.7 . . ? 
C26 C25 C24 117.9(4) . . ? 
C26 C25 C30 122.0(5) . . ? 
C24 C25 C30 120.1(4) . . ? 
C25 C26 C27 121.5(4) . . ? 
C25 C26 H26 119.2 . . ? 
C27 C26 H26 119.2 . . ? 
C22 C27 C26 118.0(4) . . ? 
C22 C27 C28 119.5(4) . . ? 
C26 C27 C28 122.5(4) . . ? 
O3 C28 C20 123.2(4) . . ? 
O3 C28 C27 122.0(4) . . ? 
C20 C28 C27 114.8(4) . . ? 
N3 C29 C10 177.5(5) . . ? 
C25 C30 H30A 109.5 . . ? 
C25 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C25 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
S1 C31 H31A 109.5 . . ? 
S1 C31 H31B 109.5 . . ? 
H31A C31 H31B 109.5 . . ? 
S1 C31 H31C 109.5 . . ? 
H31A C31 H31C 109.5 . . ? 
H31B C31 H31C 109.5 . . ? 
S1 C32 H32A 109.5 . . ? 
S1 C32 H32B 109.5 . . ? 
H32A C32 H32B 109.5 . . ? 
S1 C32 H32C 109.5 . . ? 
H32A C32 H32C 109.5 . . ? 
H32B C32 H32C 109.5 . . ? 
S2 C33 H33A 109.5 . . ? 
S2 C33 H33B 109.5 . . ? 
H33A C33 H33B 109.5 . . ? 
S2 C33 H33C 109.5 . . ? 
H33A C33 H33C 109.5 . . ? 
H33B C33 H33C 109.5 . . ? 
S2 C34 H34A 109.5 . . ? 
S2 C34 H34B 109.5 . . ? 
H34A C34 H34B 109.5 . . ? 
S2 C34 H34C 109.5 . . ? 
H34A C34 H34C 109.5 . . ? 
H34B C34 H34C 109.5 . . ? 
C11 N1 C8 111.5(4) . . ? 
C11 N1 H1N 127(3) . . ? 
C8 N1 H1N 121(3) . . ? 
C19 N2 C18 109.2(4) . . ? 
C19 N2 H2N 124(4) . . ? 
C18 N2 H2N 127(4) . . ? 
C21 O2 C22 117.9(3) . . ? 
O4 S1 C31 106.2(5) . . ? 
O4 S1 C32 107.7(6) . . ? 
C31 S1 C32 93.5(9) . . ? 
O5 S2 C33 104.8(2) . . ? 
O5 S2 C34 106.5(3) . . ? 
C33 S2 C34 98.1(3) . . ? 
  
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 
C6 C1 C2 C3 0.5(8) . . . . ? 
C1 C2 C3 C4 1.0(8) . . . . ? 
C1 C2 C3 Br1 177.5(4) . . . . ? 
C2 C3 C4 C5 -1.7(8) . . . . ? 
Br1 C3 C4 C5 -178.2(4) . . . . ? 
C3 C4 C5 C6 0.9(7) . . . . ? 
C2 C1 C6 C5 -1.3(7) . . . . ? 
C2 C1 C6 C7 -177.2(4) . . . . ? 
C4 C5 C6 C1 0.5(7) . . . . ? 
C4 C5 C6 C7 176.3(4) . . . . ? 
C1 C6 C7 O1 33.6(6) . . . . ? 
C5 C6 C7 O1 -142.1(5) . . . . ? 
C1 C6 C7 C8 -146.2(4) . . . . ? 
C5 C6 C7 C8 38.0(6) . . . . ? 
O1 C7 C8 C9 -161.1(5) . . . . ? 
C6 C7 C8 C9 18.7(7) . . . . ? 
O1 C7 C8 N1 14.2(6) . . . . ? 
C6 C7 C8 N1 -166.0(4) . . . . ? 
N1 C8 C9 C10 0.8(4) . . . . ? 
C7 C8 C9 C10 176.4(5) . . . . ? 
N1 C8 C9 C20 -175.5(4) . . . . ? 
C7 C8 C9 C20 0.1(8) . . . . ? 
C8 C9 C10 C11 -0.4(5) . . . . ? 
C20 C9 C10 C11 176.3(4) . . . . ? 
C8 C9 C10 C29 171.8(4) . . . . ? 
C20 C9 C10 C29 -11.6(6) . . . . ? 
C9 C10 C11 N1 -0.2(4) . . . . ? 
C29 C10 C11 N1 -172.2(4) . . . . ? 
C9 C10 C11 C12 178.0(4) . . . . ? 
C29 C10 C11 C12 6.1(7) . . . . ? 
N1 C11 C12 C19 33.8(6) . . . . ? 
C10 C11 C12 C19 -144.1(5) . . . . ? 
N1 C11 C12 C13 -146.9(4) . . . . ? 
C10 C11 C12 C13 35.1(7) . . . . ? 
C19 C12 C13 C18 1.0(5) . . . . ? 
C11 C12 C13 C18 -178.3(4) . . . . ? 
C19 C12 C13 C14 -175.2(4) . . . . ? 
C11 C12 C13 C14 5.5(8) . . . . ? 
C18 C13 C14 C15 2.0(6) . . . . ? 
C12 C13 C14 C15 177.8(4) . . . . ? 
C13 C14 C15 C16 -1.0(7) . . . . ? 
C13 C14 C15 Br2 179.8(3) . . . . ? 
C14 C15 C16 C17 -0.8(7) . . . . ? 
Br2 C15 C16 C17 178.4(4) . . . . ? 
C15 C16 C17 C18 1.6(7) . . . . ? 
C16 C17 C18 N2 -177.2(4) . . . . ? 
C16 C17 C18 C13 -0.6(7) . . . . ? 
C14 C13 C18 N2 176.0(4) . . . . ? 
C12 C13 C18 N2 -0.9(5) . . . . ? 
C14 C13 C18 C17 -1.2(6) . . . . ? 
C12 C13 C18 C17 -178.1(4) . . . . ? 
C13 C12 C19 N2 -0.9(5) . . . . ? 
C11 C12 C19 N2 178.5(4) . . . . ? 
C8 C9 C20 C21 70.7(6) . . . . ? 
C10 C9 C20 C21 -105.1(5) . . . . ? 
C8 C9 C20 C28 -111.1(5) . . . . ? 
C10 C9 C20 C28 73.1(5) . . . . ? 
C28 C20 C21 O2 -0.6(7) . . . . ? 
C9 C20 C21 O2 177.5(4) . . . . ? 
C27 C22 C23 C24 -0.4(7) . . . . ? 
O2 C22 C23 C24 -179.9(4) . . . . ? 
C22 C23 C24 C25 1.2(8) . . . . ? 
C23 C24 C25 C26 -1.1(8) . . . . ? 
C23 C24 C25 C30 178.4(5) . . . . ? 
C24 C25 C26 C27 0.1(7) . . . . ? 
C30 C25 C26 C27 -179.4(4) . . . . ? 
O2 C22 C27 C26 178.9(4) . . . . ? 
C23 C22 C27 C26 -0.6(7) . . . . ? 
O2 C22 C27 C28 -1.1(6) . . . . ? 
C23 C22 C27 C28 179.4(4) . . . . ? 
C25 C26 C27 C22 0.7(6) . . . . ? 
C25 C26 C27 C28 -179.2(4) . . . . ? 
C21 C20 C28 O3 -178.3(4) . . . . ? 
C9 C20 C28 O3 3.6(6) . . . . ? 
C21 C20 C28 C27 1.6(6) . . . . ? 
C9 C20 C28 C27 -176.5(4) . . . . ? 
C22 C27 C28 O3 179.1(4) . . . . ? 
C26 C27 C28 O3 -0.9(7) . . . . ? 
C22 C27 C28 C20 -0.8(6) . . . . ? 
C26 C27 C28 C20 179.2(4) . . . . ? 
C10 C11 N1 C8 0.7(5) . . . . ? 
C12 C11 N1 C8 -177.7(4) . . . . ? 
C9 C8 N1 C11 -1.0(5) . . . . ? 
C7 C8 N1 C11 -177.5(4) . . . . ? 
C12 C19 N2 C18 0.3(5) . . . . ? 
C17 C18 N2 C19 177.3(5) . . . . ? 
C13 C18 N2 C19 0.3(5) . . . . ? 
C20 C21 O2 C22 -1.4(7) . . . . ? 
C27 C22 O2 C21 2.2(6) . . . . ? 
C23 C22 O2 C21 -178.2(4) . . . . ? 
  
_refine_diff_density_max    0.807 
_refine_diff_density_min   -0.829 
_refine_diff_density_rms    0.065 
  
  
  
