# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

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

data_spc1_0m
_database_code_depnum_ccdc_archive 'CCDC 988416'
_audit_update_record             
;
2014-02-24 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_chemical_formula_moiety         'C25 H25 Br N2 O2 S2'
_chemical_formula_sum            'C25 H25 Br N2 O2 S2'
_chemical_formula_weight         529.51
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.1343(15)
_cell_length_b                   11.2188(15)
_cell_length_c                   12.5542(19)
_cell_angle_alpha                78.184(8)
_cell_angle_beta                 70.207(8)
_cell_angle_gamma                73.573(8)
_cell_volume                     1278.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_exptl_absorpt_coefficient_mu    1.794
_exptl_crystal_density_diffrn    1.3751
_exptl_crystal_F_000             544.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   empirical
_diffrn_ambient_temperature      296(2)
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28989
_diffrn_reflns_theta_full        24.9970
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3644
_reflns_number_total             4493
_reflns_threshold_expression     I>=2u(I)
_refine_diff_density_max         0.7106
_refine_diff_density_min         -0.8420
_refine_diff_density_rms         0.0632
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             11.7260
_refine_ls_goodness_of_fit_ref   1.0181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.0181
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+0.8539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0847
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H12 of C12, H1 of N1, H22 of C22, H4 of C4, H20 of C20, {H11a,H11b} of C11,
  H18 of C18, H13 of C13, {H10a,H10b} of C10, H5 of C5, H16 of C16, {H9a,H9b}
  of C9, H3 of C3, H19 of C19, H15 of C15, H2 of C2
 At 1.5 times of:
  {H25a,H25b,H25c} of C25, {H24a,H24b,H24c} of C24
2.a Ternary CH refined with riding coordinates:
 C20(H20), C12(H12), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C11(H11a,H11b), C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C15(H15), C16(H16), C5(H5), C4(H4), C3(H3), C2(H2),
 N1(H1), C22(H22)
2.d Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C25(H25a,H25b,H25c)
;
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_refinement_flags_posn
Br1 Br 0.45948(3) 0.80765(3) 0.16854(3) 0.06931(14) Uani 1.000000 .
S1 S -0.15170(7) 1.70597(6) 0.05644(6) 0.04680(18) Uani 1.000000 .
S2 S -0.05220(8) 1.56498(6) 0.25179(6) 0.04839(18) Uani 1.000000 .
O2 O -0.35752(19) 1.35738(15) 0.00083(14) 0.0414(4) Uani 1.000000 .
N2 N -0.3799(2) 1.14655(16) 0.18690(16) 0.0315(4) Uani 1.000000 .
C20 C -0.2019(2) 1.24415(19) 0.18007(19) 0.0293(5) Uani 1.000000 .
C14 C -0.0157(2) 1.04462(19) 0.2271(2) 0.0310(5) Uani 1.000000 .
N1 N -0.5243(2) 1.45556(18) 0.15182(17) 0.0385(5) Uani 1.000000 .
C12 C -0.2656(2) 1.0465(2) 0.2208(2) 0.0324(5) Uani 1.000000 .
C13 C -0.1717(2) 1.11471(19) 0.24910(19) 0.0300(5) Uani 1.000000 .
C8 C -0.4134(2) 1.3647(2) 0.1028(2) 0.0323(5) Uani 1.000000 .
C7 C -0.3660(2) 1.26935(19) 0.19872(19) 0.0290(5) Uani 1.000000 .
C17 C 0.2662(3) 0.9033(2) 0.1918(2) 0.0432(6) Uani 1.000000 .
C21 C -0.1570(3) 1.3469(2) 0.2111(2) 0.0349(5) Uani 1.000000 .
C22 C -0.1704(3) 1.4642(2) 0.1378(2) 0.0373(6) Uani 1.000000 .
C6 C -0.4636(2) 1.3316(2) 0.30446(19) 0.0318(5) Uani 1.000000 .
O1 O -0.1128(2) 1.32935(16) 0.29385(17) 0.0531(5) Uani 1.000000 .
C23 C -0.1298(2) 1.5659(2) 0.1468(2) 0.0353(5) Uani 1.000000 .
C1 C -0.5550(3) 1.4400(2) 0.2706(2) 0.0360(5) Uani 1.000000 .
C19 C 0.0746(3) 1.0233(2) 0.1187(2) 0.0394(6) Uani 1.000000 .
C5 C -0.4751(3) 1.3007(2) 0.4191(2) 0.0424(6) Uani 1.000000 .
C9 C -0.5189(3) 1.1133(2) 0.2447(2) 0.0436(6) Uani 1.000000 .
C16 C 0.1801(3) 0.9208(3) 0.3004(3) 0.0516(7) Uani 1.000000 .
C15 C 0.0394(3) 0.9916(2) 0.3175(2) 0.0439(6) Uani 1.000000 .
C18 C 0.2158(3) 0.9529(2) 0.0999(2) 0.0448(6) Uani 1.000000 .
C11 C -0.3422(3) 0.9580(2) 0.3163(3) 0.0496(7) Uani 1.000000 .
C2 C -0.6571(3) 1.5169(2) 0.3471(2) 0.0496(7) Uani 1.000000 .
C10 C -0.5002(3) 1.0259(3) 0.3501(2) 0.0509(7) Uani 1.000000 .
C24 C 0.0097(3) 1.7078(3) 0.2137(3) 0.0639(9) Uani 1.000000 .
C3 C -0.6675(3) 1.4834(3) 0.4612(3) 0.0570(8) Uani 1.000000 .
C4 C -0.5779(3) 1.3772(3) 0.4968(2) 0.0516(7) Uani 1.000000 .
C25 C -0.2226(3) 1.6755(3) -0.0453(2) 0.0562(8) Uani 1.000000 .
H18 H 0.2748(3) 0.9397(2) 0.0263(2) 0.0537(8) Uiso 1.000000 R
H19 H 0.0400(3) 1.0570(2) 0.0566(2) 0.0473(7) Uiso 1.000000 R
H15 H -0.0192(3) 1.0036(2) 0.3914(2) 0.0527(7) Uiso 1.000000 R
H16 H 0.2152(3) 0.8859(3) 0.3621(3) 0.0619(8) Uiso 1.000000 R
H5 H -0.4144(3) 1.2293(2) 0.4438(2) 0.0508(7) Uiso 1.000000 R
H4 H -0.5864(3) 1.3563(3) 0.5741(2) 0.0619(8) Uiso 1.000000 R
H3 H -0.7361(3) 1.5332(3) 0.5147(3) 0.0684(9) Uiso 1.000000 R
H2 H -0.7170(3) 1.5891(2) 0.3226(2) 0.0595(8) Uiso 1.000000 R
H20 H -0.1518(2) 1.23538(19) 0.09925(19) 0.0351(6) Uiso 1.000000 R
H1 H -0.5707(2) 1.51601(18) 0.11446(17) 0.0461(6) Uiso 1.000000 R
H12 H -0.2069(2) 1.0004(2) 0.1556(2) 0.0389(6) Uiso 1.000000 R
H13 H -0.2114(2) 1.12551(19) 0.33028(19) 0.0360(6) Uiso 1.000000 R
H22 H -0.2102(3) 1.4705(2) 0.0796(2) 0.0447(7) Uiso 1.000000 R
H9a H -0.5947(3) 1.1875(2) 0.2654(2) 0.0523(7) Uiso 1.000000 R
H9b H -0.5436(3) 1.0720(2) 0.1958(2) 0.0523(7) Uiso 1.000000 R
H11a H -0.3297(3) 0.8793(2) 0.2894(3) 0.0596(8) Uiso 1.000000 R
H11b H -0.3044(3) 0.9413(2) 0.3806(3) 0.0596(8) Uiso 1.000000 R
H10a H -0.5231(3) 1.0724(3) 0.4137(2) 0.0611(8) Uiso 1.000000 R
H10b H -0.5617(3) 0.9672(3) 0.3712(2) 0.0611(8) Uiso 1.000000 R
H24a H 0.0788(19) 1.7073(10) 0.1392(9) 0.0959(13) Uiso 1.000000 GR
H24b H -0.0707(5) 1.7780(3) 0.2134(19) 0.0959(13) Uiso 1.000000 GR
H24c H 0.054(2) 1.7142(11) 0.2683(11) 0.0959(13) Uiso 1.000000 GR
H25a H -0.236(2) 1.7489(7) -0.0990(11) 0.0842(11) Uiso 1.000000 GR
H25b H -0.1564(11) 1.6073(13) -0.0850(12) 0.0842(11) Uiso 1.000000 GR
H25c H -0.3136(11) 1.6539(19) -0.0066(3) 0.0842(11) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C17 1.904(2) .
S1 C23 1.746(2) .
S1 C25 1.790(3) .
S2 C23 1.745(3) .
S2 C24 1.800(3) .
O2 C8 1.221(3) .
N2 C12 1.478(3) .
N2 C7 1.465(3) .
N2 C9 1.465(3) .
C20 C13 1.538(3) .
C20 C7 1.549(3) .
C20 C21 1.512(3) .
C14 C13 1.511(3) .
C14 C19 1.383(3) .
C14 C15 1.385(3) .
N1 C8 1.350(3) .
N1 C1 1.401(3) .
C12 C13 1.540(3) .
C12 C11 1.532(3) .
C8 C7 1.549(3) .
C7 C6 1.526(3) .
C17 C16 1.366(4) .
C17 C18 1.371(4) .
C21 C22 1.444(3) .
C21 O1 1.225(3) .
C22 C23 1.355(3) .
C6 C1 1.391(3) .
C6 C5 1.381(3) .
C1 C2 1.378(3) .
C19 C18 1.391(3) .
C5 C4 1.387(4) .
C9 C10 1.510(4) .
C16 C15 1.390(4) .
C11 C10 1.518(4) .
C2 C3 1.379(4) .
C3 C4 1.374(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
C25 S1 C23 105.11(13) . .
C24 S2 C23 104.51(14) . .
C7 N2 C12 110.23(17) . .
C9 N2 C12 108.80(17) . .
C9 N2 C7 118.10(18) . .
C7 C20 C13 101.92(17) . .
C21 C20 C13 116.05(19) . .
C21 C20 C7 113.95(18) . .
C19 C14 C13 122.4(2) . .
C15 C14 C13 120.2(2) . .
C15 C14 C19 117.3(2) . .
C1 N1 C8 112.15(19) . .
C13 C12 N2 105.43(17) . .
C11 C12 N2 106.48(19) . .
C11 C12 C13 117.8(2) . .
C14 C13 C20 116.76(18) . .
C12 C13 C20 101.93(17) . .
C12 C13 C14 113.70(18) . .
N1 C8 O2 127.0(2) . .
C7 C8 O2 124.9(2) . .
C7 C8 N1 108.1(2) . .
C20 C7 N2 101.29(16) . .
C8 C7 N2 107.79(17) . .
C8 C7 C20 112.02(18) . .
C6 C7 N2 118.64(18) . .
C6 C7 C20 115.84(18) . .
C6 C7 C8 101.36(17) . .
C16 C17 Br1 119.1(2) . .
C18 C17 Br1 119.7(2) . .
C18 C17 C16 121.2(2) . .
C22 C21 C20 115.8(2) . .
O1 C21 C20 120.9(2) . .
O1 C21 C22 123.3(2) . .
C23 C22 C21 125.4(2) . .
C1 C6 C7 108.52(19) . .
C5 C6 C7 132.9(2) . .
C5 C6 C1 118.6(2) . .
S2 C23 S1 115.49(13) . .
C22 C23 S1 123.0(2) . .
C22 C23 S2 121.49(19) . .
C6 C1 N1 109.7(2) . .
C2 C1 N1 127.8(2) . .
C2 C1 C6 122.5(2) . .
C18 C19 C14 122.0(2) . .
C4 C5 C6 119.4(2) . .
C10 C9 N2 105.7(2) . .
C15 C16 C17 119.2(2) . .
C16 C15 C14 121.6(2) . .
C19 C18 C17 118.7(2) . .
C10 C11 C12 105.4(2) . .
C3 C2 C1 117.8(2) . .
C11 C10 C9 104.5(2) . .
C4 C3 C2 120.9(2) . .
C3 C4 C5 120.8(3) . .

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 988417'
_audit_update_record             
;
2015-02-10 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H31 N3 O4 S2'
_chemical_formula_sum            'C28 H31 N3 O4 S2'
_chemical_formula_weight         537.68

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'
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                   8.4470(7)
_cell_length_b                   9.8593(8)
_cell_length_c                   16.5886(14)
_cell_angle_alpha                76.597(4)
_cell_angle_beta                 84.274(4)
_cell_angle_gamma                78.148(4)
_cell_volume                     1313.27(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.243
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21532
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4607
_reflns_number_gt                3977
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0585P)²+0.6878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.500(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4607
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.000
_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
O3 O 0.56458(15) 0.35897(14) 0.43386(8) 0.0413(3) Uani 1 1 d . . . . .
S1 S 0.17527(7) 0.54665(6) 0.03550(3) 0.05113(18) Uani 1 1 d . . . . .
S2 S 0.42786(8) 0.72093(6) 0.00948(3) 0.05727(19) Uani 1 1 d . . . . .
O1 O 0.22093(16) 0.35058(14) 0.18474(8) 0.0434(3) Uani 1 1 d . . . . .
N3 N 0.32576(18) 0.51391(16) 0.44507(9) 0.0363(4) Uani 1 1 d . . . . .
H3 H 0.3544 0.5585 0.4783 0.044 Uiso 1 1 calc R U . . .
O5 O -0.3762(2) 0.6668(2) 0.31915(15) 0.0831(6) Uani 1 1 d . . . . .
O4 O -0.2546(2) 0.5215(2) 0.24432(13) 0.0764(5) Uani 1 1 d . . . . .
N1 N 0.30961(18) 0.20332(15) 0.41362(9) 0.0325(3) Uani 1 1 d . . . . .
C1 C 0.4234(2) 0.40495(18) 0.41755(10) 0.0315(4) Uani 1 1 d . . . . .
C6 C -0.0967(2) 0.6638(2) 0.38961(14) 0.0464(5) Uani 1 1 d . . . . .
H6 H -0.1857 0.7329 0.3985 0.056 Uiso 1 1 calc R U . . .
C7 C -0.1050(2) 0.5737(2) 0.33832(12) 0.0408(4) Uani 1 1 d . . . . .
C8 C 0.0235(2) 0.46799(19) 0.32287(11) 0.0361(4) Uani 1 1 d . . . . .
H8 H 0.0144 0.4098 0.2874 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1649(2) 0.45246(17) 0.36193(10) 0.0304(4) Uani 1 1 d . . . . .
C2 C 0.3234(2) 0.34646(17) 0.36389(10) 0.0292(4) Uani 1 1 d . . . . .
C14 C 0.4242(2) 0.32592(17) 0.28050(10) 0.0296(4) Uani 1 1 d . . . . .
H14 H 0.5244 0.3626 0.2779 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4674(2) 0.16278(17) 0.28994(10) 0.0314(4) Uani 1 1 d . . . . .
H13 H 0.3846 0.1342 0.2635 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6308(2) 0.10467(18) 0.25316(11) 0.0337(4) Uani 1 1 d . . . . .
C20 C 0.7726(2) 0.1386(2) 0.27146(13) 0.0457(5) Uani 1 1 d . . . . .
H20 H 0.7673 0.2022 0.3057 0.055 Uiso 1 1 calc R U . . .
C19 C 0.9217(2) 0.0796(2) 0.23962(14) 0.0494(5) Uani 1 1 d . . . . .
H19 H 1.0147 0.1055 0.2522 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9359(2) -0.0172(2) 0.18954(12) 0.0414(4) Uani 1 1 d . . . . .
C21 C 1.1006(2) -0.0806(2) 0.15469(14) 0.0506(5) Uani 1 1 d . . . . .
H21 H 1.0844 -0.1499 0.1239 0.061 Uiso 1 1 calc R U . . .
C22 C 1.2126(3) -0.1580(3) 0.22309(17) 0.0710(7) Uani 1 1 d . . . . .
H22A H 1.1622 -0.2286 0.2606 0.107 Uiso 1 1 calc R U . . .
H22B H 1.3124 -0.2030 0.1995 0.107 Uiso 1 1 calc R U . . .
H22C H 1.2345 -0.0915 0.2527 0.107 Uiso 1 1 calc R U . . .
C28 C 0.1632(4) 0.6576(3) -0.06780(16) 0.0744(8) Uani 1 1 d . . . . .
H28A H 0.0742 0.6424 -0.0942 0.112 Uiso 1 1 calc R U . . .
H28B H 0.1469 0.7554 -0.0645 0.112 Uiso 1 1 calc R U . . .
H28C H 0.2622 0.6338 -0.0996 0.112 Uiso 1 1 calc R U . . .
C26 C 0.3402(2) 0.58624(19) 0.07422(11) 0.0383(4) Uani 1 1 d . . . . .
C27 C 0.5912(3) 0.7358(3) 0.06545(16) 0.0633(6) Uani 1 1 d . . . . .
H27A H 0.6458 0.8086 0.0334 0.095 Uiso 1 1 calc R U . . .
H27B H 0.5495 0.7598 0.1174 0.095 Uiso 1 1 calc R U . . .
H27C H 0.6660 0.6469 0.0757 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3968(2) 0.51509(19) 0.14937(11) 0.0362(4) Uani 1 1 d . . . . .
H25 H 0.4808 0.5450 0.1684 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3355(2) 0.39675(18) 0.20141(10) 0.0314(4) Uani 1 1 d . . . . .
C9 C 0.1662(2) 0.1477(2) 0.40241(13) 0.0423(5) Uani 1 1 d . . . . .
H9A H 0.1415 0.1693 0.3444 0.051 Uiso 1 1 calc R U . . .
H9B H 0.0722 0.1859 0.4345 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2195(3) -0.0110(2) 0.43478(15) 0.0559(6) Uani 1 1 d . . . . .
H10A H 0.1595 -0.0641 0.4104 0.067 Uiso 1 1 calc R U . . .
H10B H 0.2031 -0.0359 0.4947 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3994(3) -0.0417(2) 0.40849(12) 0.0469(5) Uani 1 1 d . . . . .
H11A H 0.4171 -0.0878 0.3618 0.056 Uiso 1 1 calc R U . . .
H11B H 0.4614 -0.1021 0.4540 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4481(2) 0.10450(18) 0.38398(11) 0.0348(4) Uani 1 1 d . . . . .
H12 H 0.5467 0.1034 0.4109 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7955(3) -0.0511(2) 0.17153(14) 0.0495(5) Uani 1 1 d . . . . .
H17 H 0.8013 -0.1159 0.1381 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6453(2) 0.0093(2) 0.20213(13) 0.0450(5) Uani 1 1 d . . . . .
H16 H 0.5524 -0.0148 0.1881 0.054 Uiso 1 1 calc R U . . .
C23 C 1.1789(4) 0.0313(3) 0.0950(2) 0.0897(10) Uani 1 1 d . . . . .
H23A H 1.1070 0.0799 0.0517 0.135 Uiso 1 1 calc R U . . .
H23B H 1.2007 0.0982 0.1243 0.135 Uiso 1 1 calc R U . . .
H23C H 1.2786 -0.0133 0.0711 0.135 Uiso 1 1 calc R U . . .
C4 C 0.1734(2) 0.54491(18) 0.41297(11) 0.0325(4) Uani 1 1 d . . . . .
C5 C 0.0455(2) 0.6501(2) 0.42740(13) 0.0428(5) Uani 1 1 d . . . . .
H5 H 0.0550 0.7100 0.4617 0.051 Uiso 1 1 calc R U . . .
N2 N -0.2557(2) 0.5891(2) 0.29751(14) 0.0561(5) 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
O3 C1 1.219(2) . ?
S1 C26 1.7394(19) . ?
S1 C28 1.806(2) . ?
S2 C26 1.7460(19) . ?
S2 C27 1.786(3) . ?
O1 C24 1.230(2) . ?
N3 C1 1.353(2) . ?
N3 C4 1.390(2) . ?
N3 H3 0.8600 . ?
O5 N2 1.219(2) . ?
O4 N2 1.221(3) . ?
N1 C9 1.472(2) . ?
N1 C2 1.481(2) . ?
N1 C12 1.483(2) . ?
C1 C2 1.558(2) . ?
C6 C5 1.378(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(3) . ?
C7 N2 1.465(3) . ?
C8 C3 1.380(2) . ?
C8 H8 0.9300 . ?
C3 C4 1.396(2) . ?
C3 C2 1.518(2) . ?
C2 C14 1.582(2) . ?
C14 C24 1.526(2) . ?
C14 C13 1.549(2) . ?
C14 H14 0.9800 . ?
C13 C15 1.508(2) . ?
C13 C12 1.537(2) . ?
C13 H13 0.9800 . ?
C15 C16 1.385(3) . ?
C15 C20 1.387(3) . ?
C20 C19 1.383(3) . ?
C20 H20 0.9300 . ?
C19 C18 1.384(3) . ?
C19 H19 0.9300 . ?
C18 C17 1.374(3) . ?
C18 C21 1.520(3) . ?
C21 C22 1.510(3) . ?
C21 C23 1.516(3) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 C25 1.360(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25 C24 1.438(2) . ?
C25 H25 0.9300 . ?
C9 C10 1.520(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.527(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.533(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9800 . ?
C17 C16 1.386(3) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C4 C5 1.379(3) . ?
C5 H5 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
C26 S1 C28 103.77(11) . . ?
C26 S2 C27 104.62(10) . . ?
C1 N3 C4 111.71(14) . . ?
C1 N3 H3 124.1 . . ?
C4 N3 H3 124.1 . . ?
C9 N1 C2 116.83(14) . . ?
C9 N1 C12 104.30(13) . . ?
C2 N1 C12 105.68(13) . . ?
O3 C1 N3 125.41(15) . . ?
O3 C1 C2 126.16(15) . . ?
N3 C1 C2 108.42(14) . . ?
C5 C6 C7 119.03(18) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 123.23(18) . . ?
C6 C7 N2 119.09(18) . . ?
C8 C7 N2 117.68(18) . . ?
C3 C8 C7 117.73(16) . . ?
C3 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C3 C4 118.83(16) . . ?
C8 C3 C2 132.48(15) . . ?
C4 C3 C2 108.66(14) . . ?
N1 C2 C3 113.09(13) . . ?
N1 C2 C1 104.00(12) . . ?
C3 C2 C1 100.85(13) . . ?
N1 C2 C14 107.29(13) . . ?
C3 C2 C14 120.52(14) . . ?
C1 C2 C14 109.70(13) . . ?
C24 C14 C13 111.02(13) . . ?
C24 C14 C2 114.95(14) . . ?
C13 C14 C2 104.04(13) . . ?
C24 C14 H14 108.9 . . ?
C13 C14 H14 108.9 . . ?
C2 C14 H14 108.9 . . ?
C15 C13 C12 112.64(14) . . ?
C15 C13 C14 116.35(14) . . ?
C12 C13 C14 103.90(13) . . ?
C15 C13 H13 107.9 . . ?
C12 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C16 C15 C20 117.20(17) . . ?
C16 C15 C13 120.65(16) . . ?
C20 C15 C13 122.08(16) . . ?
C19 C20 C15 121.06(17) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C20 C19 C18 121.56(18) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C17 C18 C19 117.39(18) . . ?
C17 C18 C21 121.68(18) . . ?
C19 C18 C21 120.92(18) . . ?
C22 C21 C23 110.0(2) . . ?
C22 C21 C18 111.42(18) . . ?
C23 C21 C18 111.72(19) . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C18 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 S1 121.67(14) . . ?
C25 C26 S2 123.03(15) . . ?
S1 C26 S2 115.30(11) . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C25 C24 124.48(17) . . ?
C26 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
O1 C24 C25 123.99(16) . . ?
O1 C24 C14 120.16(15) . . ?
C25 C24 C14 115.84(14) . . ?
N1 C9 C10 102.30(16) . . ?
N1 C9 H9A 111.3 . . ?
C10 C9 H9A 111.3 . . ?
N1 C9 H9B 111.3 . . ?
C10 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C9 C10 C11 104.72(16) . . ?
C9 C10 H10A 110.8 . . ?
C11 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C10 C11 C12 104.72(15) . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
N1 C12 C11 105.27(15) . . ?
N1 C12 C13 105.26(13) . . ?
C11 C12 C13 114.58(14) . . ?
N1 C12 H12 110.5 . . ?
C11 C12 H12 110.5 . . ?
C13 C12 H12 110.5 . . ?
C18 C17 C16 121.44(18) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C15 C16 C17 121.34(18) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C4 N3 126.98(16) . . ?
C5 C4 C3 122.95(17) . . ?
N3 C4 C3 110.08(15) . . ?
C6 C5 C4 118.21(18) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
O5 N2 O4 123.4(2) . . ?
O5 N2 C7 118.5(2) . . ?
O4 N2 C7 118.12(18) . . ?

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
C4 N3 C1 O3 177.58(16) . . . . ?
C4 N3 C1 C2 -3.95(19) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C5 C6 C7 N2 -179.46(18) . . . . ?
C6 C7 C8 C3 0.9(3) . . . . ?
N2 C7 C8 C3 -179.35(16) . . . . ?
C7 C8 C3 C4 -1.5(2) . . . . ?
C7 C8 C3 C2 176.17(17) . . . . ?
C9 N1 C2 C3 43.56(19) . . . . ?
C12 N1 C2 C3 159.00(13) . . . . ?
C9 N1 C2 C1 152.05(14) . . . . ?
C12 N1 C2 C1 -92.51(15) . . . . ?
C9 N1 C2 C14 -91.75(16) . . . . ?
C12 N1 C2 C14 23.69(16) . . . . ?
C8 C3 C2 N1 -72.2(2) . . . . ?
C4 C3 C2 N1 105.64(15) . . . . ?
C8 C3 C2 C1 177.30(18) . . . . ?
C4 C3 C2 C1 -4.82(17) . . . . ?
C8 C3 C2 C14 56.5(2) . . . . ?
C4 C3 C2 C14 -125.58(15) . . . . ?
O3 C1 C2 N1 66.4(2) . . . . ?
N3 C1 C2 N1 -112.08(15) . . . . ?
O3 C1 C2 C3 -176.28(17) . . . . ?
N3 C1 C2 C3 5.26(17) . . . . ?
O3 C1 C2 C14 -48.1(2) . . . . ?
N3 C1 C2 C14 133.42(14) . . . . ?
N1 C2 C14 C24 120.07(15) . . . . ?
C3 C2 C14 C24 -11.3(2) . . . . ?
C1 C2 C14 C24 -127.56(15) . . . . ?
N1 C2 C14 C13 -1.54(16) . . . . ?
C3 C2 C14 C13 -132.86(14) . . . . ?
C1 C2 C14 C13 110.83(14) . . . . ?
C24 C14 C13 C15 91.23(17) . . . . ?
C2 C14 C13 C15 -144.58(14) . . . . ?
C24 C14 C13 C12 -144.36(14) . . . . ?
C2 C14 C13 C12 -20.18(16) . . . . ?
C12 C13 C15 C16 109.35(19) . . . . ?
C14 C13 C15 C16 -130.85(18) . . . . ?
C12 C13 C15 C20 -67.7(2) . . . . ?
C14 C13 C15 C20 52.1(2) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C13 C15 C20 C19 177.37(19) . . . . ?
C15 C20 C19 C18 -1.1(3) . . . . ?
C20 C19 C18 C17 0.9(3) . . . . ?
C20 C19 C18 C21 179.7(2) . . . . ?
C17 C18 C21 C22 -122.6(2) . . . . ?
C19 C18 C21 C22 58.7(3) . . . . ?
C17 C18 C21 C23 113.9(3) . . . . ?
C19 C18 C21 C23 -64.8(3) . . . . ?
C28 S1 C26 C25 -174.83(18) . . . . ?
C28 S1 C26 S2 4.42(16) . . . . ?
C27 S2 C26 C25 -0.6(2) . . . . ?
C27 S2 C26 S1 -179.82(12) . . . . ?
S1 C26 C25 C24 4.1(3) . . . . ?
S2 C26 C25 C24 -175.10(14) . . . . ?
C26 C25 C24 O1 -2.8(3) . . . . ?
C26 C25 C24 C14 175.87(17) . . . . ?
C13 C14 C24 O1 48.1(2) . . . . ?
C2 C14 C24 O1 -69.6(2) . . . . ?
C13 C14 C24 C25 -130.61(16) . . . . ?
C2 C14 C24 C25 111.65(17) . . . . ?
C2 N1 C9 C10 160.07(15) . . . . ?
C12 N1 C9 C10 43.87(18) . . . . ?
N1 C9 C10 C11 -36.0(2) . . . . ?
C9 C10 C11 C12 14.8(2) . . . . ?
C9 N1 C12 C11 -34.75(17) . . . . ?
C2 N1 C12 C11 -158.48(14) . . . . ?
C9 N1 C12 C13 86.68(16) . . . . ?
C2 N1 C12 C13 -37.05(16) . . . . ?
C10 C11 C12 N1 11.6(2) . . . . ?
C10 C11 C12 C13 -103.53(18) . . . . ?
C15 C13 C12 N1 162.27(13) . . . . ?
C14 C13 C12 N1 35.50(16) . . . . ?
C15 C13 C12 C11 -82.58(19) . . . . ?
C14 C13 C12 C11 150.65(15) . . . . ?
C19 C18 C17 C16 0.1(3) . . . . ?
C21 C18 C17 C16 -178.7(2) . . . . ?
C20 C15 C16 C17 0.8(3) . . . . ?
C13 C15 C16 C17 -176.41(18) . . . . ?
C18 C17 C16 C15 -1.0(3) . . . . ?
C1 N3 C4 C5 -179.29(17) . . . . ?
C1 N3 C4 C3 0.7(2) . . . . ?
C8 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C5 -177.07(16) . . . . ?
C8 C3 C4 N3 -178.85(15) . . . . ?
C2 C3 C4 N3 2.93(19) . . . . ?
C7 C6 C5 C4 -0.8(3) . . . . ?
N3 C4 C5 C6 -179.96(17) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C6 C7 N2 O5 -10.4(3) . . . . ?
C8 C7 N2 O5 169.79(19) . . . . ?
C6 C7 N2 O4 170.6(2) . . . . ?
C8 C7 N2 O4 -9.2(3) . . . . ?

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.041

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_SCP4_0m
_database_code_depnum_ccdc_archive 'CCDC 988419'
_audit_update_record             
;
2014-02-24 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_chemical_formula_moiety         'C25 H25 Br N3 O4 S2'
_chemical_formula_sum            'C25 H25 Br N3 O4 S2'
_chemical_formula_weight         575.52
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P  2/n '
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z+1/2
3 -x,-y,-z
4 x-1/2,-y,z-1/2

_cell_length_a                   18.2286(12)
_cell_length_b                   9.6157(6)
_cell_length_c                   30.5098(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.463(3)
_cell_angle_gamma                90
_cell_volume                     5154.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_exptl_absorpt_coefficient_mu    1.794
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             2360.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   empirical
_diffrn_ambient_temperature      296(2)
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            113097
_diffrn_reflns_theta_full        25.9986
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.50
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -22
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -15
_reflns_number_gt                7147
_reflns_number_total             10142
_reflns_threshold_expression     I>=2u(I)
_refine_diff_density_max         0.9979
_refine_diff_density_min         -0.9954
_refine_diff_density_rms         0.1124
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             13.5726
_refine_ls_goodness_of_fit_ref   1.0506
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.0506
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+4.8099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1254
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H1l of C1l, H1k of C1k, H5a of N5, H5 of C5, H19 of C19, H1r of C1r, H1b of
  C1b, H1q of C1q, H1j of C1j, {H32a,H32b} of C32, {H1pa,H1pb} of C1p, H25 of
  C25, H1n of C1n, H23 of C23, {H34a,H34b} of C34, H26 of C26, H7 of N7, {H1ga,
  H1gb} of C1g, H20 of C20, H11 of C11, H1i of C1i, H27 of C27, {H1ma,H1mb} of
  C1m, H1f of C1f, H15 of C15, H24 of C24, H8 of N8, H10 of C10, H9 of C9, H4
  of N4, {H1oa,H1ob} of C1o, H1a of C1a
 At 1.5 times of:
  {H29a,H29b,H29c} of C29, {H30a,H30b,H30c} of C30, {H1ha,H1hb,H1hc} of C1h,
  {H28a,H28b,H28c} of C28
2.a Ternary CH refined with riding coordinates:
 N4(H4), N7(H7), C9(H9), C11(H11), C5(H5), C10(H10), C15(H15), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C1g(H1ga,H1gb), C1m(H1ma,H1mb), C1o(H1oa,H1ob), C1p(H1pa,H1pb), C32(H32a,
 H32b), C34(H34a,H34b)
2.c Aromatic/amide H refined with riding coordinates:
 C1l(H1l), C26(H26), C25(H25), C1j(H1j), C1i(H1i), C27(H27), C23(H23),
 C24(H24), C1r(H1r), C1q(H1q), C1f(H1f), C1k(H1k), C1n(H1n), C20(H20), N5(H5a),
 N8(H8), C1a(H1a), C1b(H1b)
2.d Idealised Me refined as rotating group:
 C1h(H1ha,H1hb,H1hc), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C30(H30a,H30b,
 H30c)
;
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_refinement_flags_posn
Br1 Br 0.22588(2) 0.43747(5) 0.545340(12) 0.05955(15) Uani 1.000000 .
Br2 Br 0.70121(2) -0.08012(5) 0.360233(14) 0.05548(14) Uani 1.000000 .
S1 S 0.42050(5) 0.83513(10) 0.44953(3) 0.0442(2) Uani 1.000000 .
S2 S 0.42326(6) 0.35646(11) 0.38452(4) 0.0502(3) Uani 1.000000 .
S3 S 0.37248(6) 0.96715(11) 0.35921(4) 0.0529(3) Uani 1.000000 .
S4 S 0.57972(6) 0.30602(12) 0.43903(3) 0.0550(3) Uani 1.000000 .
O2 O 0.29722(13) 0.6894(3) 0.46371(7) 0.0450(6) Uani 1.000000 .
O3 O 0.09719(14) 0.7599(3) 0.31586(7) 0.0463(6) Uani 1.000000 .
N4 N 0.53275(16) 0.1115(3) 0.20391(8) 0.0305(6) Uani 1.000000 .
O5 O 0.38311(15) 0.2442(3) 0.18170(9) 0.0600(8) Uani 1.000000 .
O6 O 0.1077(2) 1.0565(3) 0.56771(11) 0.0899(12) Uani 1.000000 .
N7 N 0.05254(14) 0.6135(3) 0.38935(9) 0.0308(6) Uani 1.000000 .
O8 O 0.40790(14) 0.2571(3) 0.29906(9) 0.0551(7) Uani 1.000000 .
C9 C 0.18409(16) 0.6290(3) 0.40735(10) 0.0242(6) Uani 1.000000 .
O10 O 0.7852(2) 0.5807(4) 0.32605(14) 0.0956(13) Uani 1.000000 .
C11 C 0.16569(16) 0.5208(3) 0.44006(10) 0.0243(6) Uani 1.000000 .
O12 O 0.77460(19) 0.3674(4) 0.34355(15) 0.1017(14) Uani 1.000000 .
C13 C 0.11151(17) 0.7209(3) 0.39724(10) 0.0255(7) Uani 1.000000 .
C1 C 0.54640(19) -0.1126(3) 0.30504(10) 0.0301(7) Uani 1.000000 .
C2 C 0.25923(17) 0.7051(3) 0.42454(10) 0.0282(7) Uani 1.000000 .
C3 C 0.21546(16) 0.3941(3) 0.45069(10) 0.0265(7) Uani 1.000000 .
C4 C 0.51070(17) 0.2159(3) 0.23303(9) 0.0273(7) Uani 1.000000 .
N5 N 0.09006(17) 0.9419(3) 0.36342(9) 0.0395(7) Uani 1.000000 .
C6 C 0.56642(18) 0.3338(3) 0.25114(10) 0.0268(7) Uani 1.000000 .
C5 C 0.55638(17) 0.0169(3) 0.27911(10) 0.0260(7) Uani 1.000000 .
N8 N 0.46112(18) 0.4330(3) 0.20428(10) 0.0454(8) Uani 1.000000 .
C7 C 0.24312(18) 0.3417(4) 0.49439(11) 0.0355(8) Uani 1.000000 .
C10 C 0.49042(17) 0.1224(3) 0.26932(10) 0.0263(7) Uani 1.000000 .
O11 O 0.1288(3) 0.8391(4) 0.56830(11) 0.1184(17) Uani 1.000000 .
N13 N 0.75074(19) 0.4711(4) 0.32166(13) 0.0571(9) Uani 1.000000 .
C14 C 0.11044(17) 0.8334(3) 0.43221(10) 0.0274(7) Uani 1.000000 .
C15 C 0.56383(19) -0.0138(3) 0.23102(10) 0.0311(7) Uani 1.000000 .
C16 C 0.6040(2) -0.1675(4) 0.34031(11) 0.0392(8) Uani 1.000000 .
C17 C 0.09945(18) 0.8068(3) 0.35303(11) 0.0320(7) Uani 1.000000 .
C18 C 0.34962(19) 0.8559(3) 0.39838(11) 0.0334(8) Uani 1.000000 .
C19 C 0.08215(17) 0.4874(3) 0.41644(11) 0.0281(7) Uani 1.000000 .
C20 C 0.11742(19) 0.8293(3) 0.47831(11) 0.0344(8) Uani 1.000000 .
C21 C 0.47118(18) 0.2036(3) 0.30772(11) 0.0312(7) Uani 1.000000 .
C22 C 0.5117(2) 0.2846(3) 0.38718(11) 0.0360(8) Uani 1.000000 .
C23 C 0.63822(18) 0.3373(3) 0.28094(11) 0.0322(7) Uani 1.000000 .
C8 C 0.4415(2) 0.2961(4) 0.20336(11) 0.0382(8) Uani 1.000000 .
C12 C 0.09585(19) 0.9601(3) 0.40952(11) 0.0331(8) Uani 1.000000 .
C1a C 0.52535(19) 0.2157(3) 0.35109(10) 0.0328(8) Uani 1.000000 .
C1b C 0.28179(18) 0.7904(3) 0.39172(11) 0.0351(8) Uani 1.000000 .
N2 N 0.1164(2) 0.9494(4) 0.54884(11) 0.0586(9) Uani 1.000000 .
C1c C 0.1095(2) 0.9531(4) 0.49993(11) 0.0385(8) Uani 1.000000 .
C1d C 0.5340(2) 0.4576(3) 0.23145(11) 0.0348(8) Uani 1.000000 .
C1e C 0.67517(19) 0.4649(4) 0.28896(12) 0.0372(8) Uani 1.000000 .
C1f C 0.23121(19) 0.3155(4) 0.41596(12) 0.0374(8) Uani 1.000000 .
C1g C 0.0273(2) 0.4620(4) 0.44537(14) 0.0470(10) Uani 1.000000 .
C1h C 0.5008(3) 0.9293(6) 0.43998(18) 0.0814(16) Uani 1.000000 .
C1i C 0.5727(2) 0.5829(4) 0.23852(13) 0.0487(10) Uani 1.000000 .
C1j C 0.4790(2) -0.1881(4) 0.29245(12) 0.0402(8) Uani 1.000000 .
C1k C 0.0887(2) 1.0828(4) 0.43141(13) 0.0453(9) Uani 1.000000 .
C1l C 0.5958(3) -0.2897(4) 0.36226(14) 0.0591(11) Uani 1.000000 .
C1m C -0.02332(19) 0.6477(4) 0.39454(14) 0.0463(9) Uani 1.000000 .
C1n C 0.0956(2) 1.0786(4) 0.47732(13) 0.0443(9) Uani 1.000000 .
C1o C 0.5842(2) 0.1511(4) 0.17637(12) 0.0438(9) Uani 1.000000 .
C1p C 0.6433(2) -0.0354(4) 0.22446(14) 0.0490(10) Uani 1.000000 .
C1q C 0.2713(2) 0.1921(4) 0.42458(15) 0.0545(11) Uani 1.000000 .
C1r C 0.2968(2) 0.1438(4) 0.46842(16) 0.0622(12) Uani 1.000000 .
C24 C 0.2831(2) 0.2175(4) 0.50353(14) 0.0524(10) Uani 1.000000 .
C25 C 0.4701(3) -0.3113(4) 0.31420(16) 0.0605(12) Uani 1.000000 .
C26 C 0.5283(3) -0.3607(5) 0.34888(17) 0.0710(14) Uani 1.000000 .
C27 C 0.6440(2) 0.5851(4) 0.26791(13) 0.0472(10) Uani 1.000000 .
C28 C 0.6613(3) 0.2171(6) 0.43156(15) 0.0764(15) Uani 1.000000 .
C29 C 0.2877(3) 0.9733(6) 0.31359(15) 0.0867(18) Uani 1.000000 .
C30 C 0.4334(3) 0.4281(5) 0.44036(18) 0.0801(16) Uani 1.000000 .
C32 C -0.0439(3) 0.5274(8) 0.4192(2) 0.121(3) Uani 1.000000 .
C34 C 0.6540(4) 0.0743(8) 0.1950(3) 0.149(4) Uani 1.000000 .
H1l H 0.6354(3) -0.3233(4) 0.38578(14) 0.0709(14) Uiso 1.000000 R
H26 H 0.5221(3) -0.4430(5) 0.36346(17) 0.0852(16) Uiso 1.000000 R
H25 H 0.4245(3) -0.3603(4) 0.30523(16) 0.0725(14) Uiso 1.000000 R
H1j H 0.4390(2) -0.1555(4) 0.26895(12) 0.0483(10) Uiso 1.000000 R
H1i H 0.5508(2) 0.6633(4) 0.22374(13) 0.0585(12) Uiso 1.000000 R
H27 H 0.6713(2) 0.6679(4) 0.27356(13) 0.0566(11) Uiso 1.000000 R
H23 H 0.66111(18) 0.2569(3) 0.29519(11) 0.0387(9) Uiso 1.000000 R
H24 H 0.3003(2) 0.1852(4) 0.53323(14) 0.0628(12) Uiso 1.000000 R
H1r H 0.3236(2) 0.0604(4) 0.47413(16) 0.0746(14) Uiso 1.000000 R
H1q H 0.2810(2) 0.1417(4) 0.40071(15) 0.0654(13) Uiso 1.000000 R
H1f H 0.21427(19) 0.3469(4) 0.38613(12) 0.0449(10) Uiso 1.000000 R
H1k H 0.0794(2) 1.1663(4) 0.41549(13) 0.0544(11) Uiso 1.000000 R
H1n H 0.0910(2) 1.1596(4) 0.49304(13) 0.0531(11) Uiso 1.000000 R
H20 H 0.12711(19) 0.7462(3) 0.49440(11) 0.0413(9) Uiso 1.000000 R
H4 H 0.48873(16) 0.0837(3) 0.18383(8) 0.0366(7) Uiso 1.000000 R
H7 H 0.04486(14) 0.5878(3) 0.35976(9) 0.0369(7) Uiso 1.000000 R
H9 H 0.18495(16) 0.5809(3) 0.37918(10) 0.0291(8) Uiso 1.000000 R
H11 H 0.16740(16) 0.5678(3) 0.46881(10) 0.0292(8) Uiso 1.000000 R
H5a H 0.08154(17) 1.0083(3) 0.34384(9) 0.0475(9) Uiso 1.000000 R
H5 H 0.60275(17) 0.0645(3) 0.29618(10) 0.0311(8) Uiso 1.000000 R
H8 H 0.43157(18) 0.4970(3) 0.18964(10) 0.0544(10) Uiso 1.000000 R
H10 H 0.44437(17) 0.0711(3) 0.25383(10) 0.0316(8) Uiso 1.000000 R
H15 H 0.53202(19) -0.0942(3) 0.21861(10) 0.0373(9) Uiso 1.000000 R
H19 H 0.07999(17) 0.4084(3) 0.39582(11) 0.0337(8) Uiso 1.000000 R
H1a H 0.57271(19) 0.1741(3) 0.35491(10) 0.0394(9) Uiso 1.000000 R
H1b H 0.24685(18) 0.8016(3) 0.36352(11) 0.0421(9) Uiso 1.000000 R
H1ga H 0.0203(2) 0.3632(4) 0.44930(14) 0.0564(11) Uiso 1.000000 R
H1gb H 0.0456(2) 0.5049(4) 0.47506(14) 0.0564(11) Uiso 1.000000 R
H1ha H 0.5129(14) 0.893(3) 0.4134(8) 0.122(2) Uiso 1.000000 GR
H1hb H 0.4882(8) 1.0261(8) 0.4356(13) 0.122(2) Uiso 1.000000 GR
H1hc H 0.5440(6) 0.918(3) 0.4658(6) 0.122(2) Uiso 1.000000 GR
H1ma H -0.02175(19) 0.7327(4) 0.41187(14) 0.0556(11) Uiso 1.000000 R
H1mb H -0.05967(19) 0.6590(4) 0.36509(14) 0.0556(11) Uiso 1.000000 R
H1oa H 0.5623(2) 0.1266(4) 0.14473(12) 0.0526(11) Uiso 1.000000 R
H1ob H 0.5938(2) 0.2504(4) 0.17838(12) 0.0526(11) Uiso 1.000000 R
H1pa H 0.6816(2) -0.0305(4) 0.25342(14) 0.0588(12) Uiso 1.000000 R
H1pb H 0.6468(2) -0.1253(4) 0.21077(14) 0.0588(12) Uiso 1.000000 R
H28a H 0.6768(12) 0.258(2) 0.4068(8) 0.115(2) Uiso 1.000000 GR
H28b H 0.7020(7) 0.224(3) 0.4589(4) 0.115(2) Uiso 1.000000 GR
H28c H 0.6490(6) 0.1210(9) 0.4250(12) 0.115(2) Uiso 1.000000 GR
H29a H 0.2935(9) 1.041(3) 0.2917(7) 0.130(3) Uiso 1.000000 GR
H29b H 0.2786(12) 0.8837(13) 0.2993(9) 0.130(3) Uiso 1.000000 GR
H29c H 0.2455(5) 0.998(4) 0.3252(3) 0.130(3) Uiso 1.000000 GR
H30a H 0.3865(7) 0.471(3) 0.4415(4) 0.120(2) Uiso 1.000000 GR
H30b H 0.446(2) 0.3551(8) 0.4626(2) 0.120(2) Uiso 1.000000 GR
H30c H 0.4733(14) 0.496(3) 0.4467(5) 0.120(2) Uiso 1.000000 GR
H32a H -0.0742(3) 0.4613(8) 0.3978(2) 0.145(3) Uiso 1.000000 R
H32b H -0.0735(3) 0.5583(8) 0.4395(2) 0.145(3) Uiso 1.000000 R
H34a H 0.6716(4) 0.0352(8) 0.1703(3) 0.179(5) Uiso 1.000000 R
H34b H 0.6929(4) 0.1374(8) 0.2119(3) 0.179(5) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C7 1.904(3) .
Br2 C16 1.908(4) .
S1 C18 1.752(3) .
S1 C1h 1.810(4) .
S2 C22 1.736(4) .
S2 C30 1.801(5) .
S3 C18 1.736(3) .
S3 C29 1.784(5) .
S4 C22 1.742(3) .
S4 C28 1.782(5) .
O2 C2 1.220(4) .
O3 C17 1.211(4) .
N4 C4 1.466(4) .
N4 C15 1.485(4) .
N4 C1o 1.467(4) .
O5 C8 1.202(4) .
O6 N2 1.211(4) .
N7 C13 1.463(4) .
N7 C19 1.486(4) .
N7 C1m 1.470(4) .
O8 C21 1.226(4) .
C9 C11 1.539(4) .
C9 C13 1.552(4) .
C9 C2 1.517(4) .
O10 N13 1.215(4) .
C11 C3 1.502(4) .
C11 C19 1.535(4) .
O12 N13 1.214(5) .
C13 C14 1.524(4) .
C13 C17 1.547(4) .
C1 C5 1.512(4) .
C1 C16 1.392(4) .
C1 C1j 1.391(5) .
C2 C1b 1.437(4) .
C3 C7 1.388(4) .
C3 C1f 1.392(4) .
C4 C6 1.524(4) .
C4 C10 1.546(4) .
C4 C8 1.548(4) .
N5 C17 1.358(4) .
N5 C12 1.393(4) .
C6 C23 1.381(4) .
C6 C1d 1.392(4) .
C5 C10 1.540(4) .
C5 C15 1.538(4) .
N8 C8 1.362(4) .
N8 C1d 1.387(4) .
C7 C24 1.388(5) .
C10 C21 1.524(4) .
O11 N2 1.207(4) .
N13 C1e 1.471(5) .
C14 C20 1.378(4) .
C14 C12 1.392(4) .
C15 C1p 1.529(5) .
C16 C1l 1.381(5) .
C18 C1b 1.354(4) .
C19 C1g 1.519(5) .
C20 C1c 1.386(5) .
C21 C1a 1.429(4) .
C22 C1a 1.363(4) .
C23 C1e 1.389(5) .
C12 C1k 1.379(5) .
N2 C1c 1.464(5) .
C1c C1n 1.379(5) .
C1d C1i 1.383(5) .
C1e C27 1.370(5) .
C1f C1q 1.381(5) .
C1g C32 1.472(6) .
C1i C27 1.369(5) .
C1j C25 1.388(5) .
C1k C1n 1.373(5) .
C1l C26 1.370(6) .
C1m C32 1.482(7) .
C1o C34 1.450(6) .
C1p C34 1.432(6) .
C1q C1r 1.375(6) .
C1r C24 1.362(6) .
C25 C26 1.369(6) .

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
C1h S1 C18 103.6(2) . .
C30 S2 C22 104.4(2) . .
C29 S3 C18 103.94(19) . .
C28 S4 C22 104.07(18) . .
C15 N4 C4 110.1(2) . .
C1o N4 C4 119.3(3) . .
C1o N4 C15 108.8(3) . .
C19 N7 C13 110.0(2) . .
C1m N7 C13 119.7(3) . .
C1m N7 C19 109.6(3) . .
C13 C9 C11 101.1(2) . .
C2 C9 C11 115.7(2) . .
C2 C9 C13 116.0(2) . .
C3 C11 C9 117.7(2) . .
C19 C11 C9 101.4(2) . .
C19 C11 C3 113.4(2) . .
C9 C13 N7 100.4(2) . .
C14 C13 N7 118.1(3) . .
C14 C13 C9 115.7(2) . .
C17 C13 N7 107.8(2) . .
C17 C13 C9 113.1(2) . .
C17 C13 C14 101.9(2) . .
C16 C1 C5 123.1(3) . .
C1j C1 C5 120.4(3) . .
C1j C1 C16 116.4(3) . .
C9 C2 O2 120.2(3) . .
C1b C2 O2 124.0(3) . .
C1b C2 C9 115.7(3) . .
C7 C3 C11 123.1(3) . .
C1f C3 C11 120.8(3) . .
C1f C3 C7 116.0(3) . .
C6 C4 N4 117.7(3) . .
C10 C4 N4 101.1(2) . .
C10 C4 C6 115.9(2) . .
C8 C4 N4 107.4(2) . .
C8 C4 C6 101.7(2) . .
C8 C4 C10 113.3(3) . .
C12 N5 C17 112.1(3) . .
C23 C6 C4 132.8(3) . .
C1d C6 C4 108.3(3) . .
C1d C6 C23 118.8(3) . .
C10 C5 C1 116.6(3) . .
C15 C5 C1 113.3(3) . .
C15 C5 C10 101.8(2) . .
C1d N8 C8 112.4(3) . .
C3 C7 Br1 120.8(2) . .
C24 C7 Br1 116.4(3) . .
C24 C7 C3 122.8(3) . .
C5 C10 C4 101.5(2) . .
C21 C10 C4 113.6(2) . .
C21 C10 C5 121.1(2) . .
O12 N13 O10 123.5(4) . .
C1e N13 O10 118.2(4) . .
C1e N13 O12 118.2(3) . .
C20 C14 C13 132.8(3) . .
C12 C14 C13 108.0(3) . .
C12 C14 C20 119.1(3) . .
C5 C15 N4 105.0(2) . .
C1p C15 N4 105.8(3) . .
C1p C15 C5 118.6(3) . .
C1 C16 Br2 121.7(2) . .
C1l C16 Br2 115.6(3) . .
C1l C16 C1 122.7(4) . .
C13 C17 O3 125.4(3) . .
N5 C17 O3 126.9(3) . .
N5 C17 C13 107.7(3) . .
S3 C18 S1 115.35(19) . .
C1b C18 S1 120.5(3) . .
C1b C18 S3 124.1(3) . .
C11 C19 N7 104.9(2) . .
C1g C19 N7 104.9(3) . .
C1g C19 C11 119.0(3) . .
C1c C20 C14 117.9(3) . .
C10 C21 O8 116.4(3) . .
C1a C21 O8 122.9(3) . .
C1a C21 C10 120.6(3) . .
S4 C22 S2 114.98(19) . .
C1a C22 S2 121.5(3) . .
C1a C22 S4 123.5(3) . .
C1e C23 C6 117.9(3) . .
C4 C8 O5 125.4(3) . .
N8 C8 O5 127.0(3) . .
N8 C8 C4 107.5(3) . .
C14 C12 N5 110.2(3) . .
C1k C12 N5 127.2(3) . .
C1k C12 C14 122.6(3) . .
C22 C1a C21 123.9(3) . .
C18 C1b C2 125.5(3) . .
O11 N2 O6 123.0(4) . .
C1c N2 O6 118.5(4) . .
C1c N2 O11 118.5(3) . .
N2 C1c C20 118.2(3) . .
C1n C1c C20 122.8(3) . .
C1n C1c N2 119.0(3) . .
N8 C1d C6 109.9(3) . .
C1i C1d C6 122.5(3) . .
C1i C1d N8 127.5(3) . .
C23 C1e N13 118.5(3) . .
C27 C1e N13 118.7(3) . .
C27 C1e C23 122.8(3) . .
C1q C1f C3 121.8(3) . .
C32 C1g C19 103.8(3) . .
C27 C1i C1d 118.1(3) . .
C25 C1j C1 121.4(4) . .
C1n C1k C12 118.3(3) . .
C26 C1l C16 119.0(4) . .
C32 C1m N7 104.7(3) . .
C1k C1n C1c 119.4(3) . .
C34 C1o N4 105.8(3) . .
C34 C1p C15 105.9(3) . .
C1r C1q C1f 120.0(4) . .
C24 C1r C1q 120.2(4) . .
C1r C24 C7 119.1(4) . .
C26 C25 C1j 120.0(4) . .
C25 C26 C1l 120.5(4) . .
C1i C27 C1e 119.8(3) . .
C1m C32 C1g 107.6(4) . .
C1p C34 C1o 111.7(4) . .

####################################################################### 
# 
# 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_pa_0m
_database_code_depnum_ccdc_archive 'CCDC 1040486'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_audit_creation_date             2014-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'C30 H29 Br N2 O3 S2'
_chemical_formula_sum            'C30 H29 Br N2 O3 S2'
_chemical_formula_weight         609.61
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.4344(6)
_cell_length_b                   12.6293(9)
_cell_length_c                   15.4003(11)
_cell_angle_alpha                88.602(2)
_cell_angle_beta                 77.468(2)
_cell_angle_gamma                84.525(2)
_cell_volume                     1405.05(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    273.15
_cell_measurement_reflns_used    9236
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.12
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5631
_exptl_crystal_description       sheet
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1139 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.7552.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.4408
_exptl_crystal_F_000             628.1698
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34824
_diffrn_reflns_theta_full        27.6008
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.12
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9833
_diffrn_measured_fraction_theta_max 0.9833
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3461
_reflns_number_total             6418
_reflns_threshold_expression     I>=2u(I)
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.4192
_refine_diff_density_min         -1.2790
_refine_diff_density_rms         0.2339
_refine_ls_d_res_high            0.7670
_refine_ls_d_res_low             6.5310
_refine_ls_goodness_of_fit_ref   0.8957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      0.8957
_refine_ls_shift/su_max          0.0336
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1646
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C25(H25), C11(H11), C31(H31), C37(H37), C33(H33), C21(H21),
 C16(H16), C30(H30), C22(H22), C28(H28), C10(H10), N8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 C34(H34a,H34b,H34c), C38(H38a,H38b,H38c), C1(H1a,H1b,H1c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Br1 Br 0.13907(7) 0.91541(4) 0.78516(3) 0.0643(2) Uani 1.000000 .
S2 S 0.72170(15) 0.67524(9) 0.90336(7) 0.0537(3) Uani 1.000000 .
S3 S 0.42080(17) 0.58114(9) 0.84761(7) 0.0567(3) Uani 1.000000 .
O4 O 0.6250(3) 0.7141(2) 1.07923(16) 0.0431(7) Uani 1.000000 .
O5 O -0.0777(3) 0.7669(2) 1.27043(18) 0.0464(7) Uani 1.000000 .
O6 O 0.7493(4) 0.4335(2) 1.3770(2) 0.0664(9) Uani 1.000000 .
N7 N 0.2705(4) 0.8899(2) 1.2258(2) 0.0328(7) Uani 1.000000 .
N8 N -0.0748(4) 0.8038(2) 1.1244(2) 0.0387(8) Uani 1.000000 .
C9 C 0.4063(5) 0.6380(3) 1.0191(2) 0.0328(8) Uani 1.000000 .
C10 C 0.2702(6) 0.9698(3) 1.4937(3) 0.0480(10) Uani 1.000000 .
C11 C 0.0194(5) 0.8606(3) 0.9662(2) 0.0374(9) Uani 1.000000 .
C12 C 0.0013(5) 0.7944(3) 1.1970(2) 0.0325(8) Uani 1.000000 .
C13 C 0.4099(5) 0.6282(3) 1.3148(2) 0.0298(8) Uani 1.000000 .
C14 C 0.2116(4) 0.8601(2) 1.0748(2) 0.0281(8) Uani 1.000000 .
C15 C 0.5015(5) 0.6319(3) 0.9339(2) 0.0355(9) Uani 1.000000 .
C16 C 0.3312(6) 1.0775(3) 1.3660(3) 0.0525(11) Uani 1.000000 .
C17 C 0.3270(5) 0.9190(3) 0.9262(3) 0.0417(9) Uani 1.000000 .
C18 C 0.4355(5) 0.8829(3) 1.3495(3) 0.0386(9) Uani 1.000000 .
C19 C 0.2040(4) 0.8198(3) 1.1678(2) 0.0278(8) Uani 1.000000 .
C20 C 0.3429(5) 0.9789(3) 1.4036(2) 0.0348(9) Uani 1.000000 .
C21 C 0.5752(5) 0.5758(3) 1.3266(2) 0.0362(9) Uani 1.000000 .
C22 C 0.1810(6) 1.1552(4) 1.5054(3) 0.0572(12) Uani 1.000000 .
C23 C 0.4683(5) 0.6876(3) 1.0894(2) 0.0295(8) Uani 1.000000 .
C24 C 0.3129(5) 0.8275(3) 1.3016(2) 0.0302(8) Uani 1.000000 .
C25 C 0.3509(5) 0.8999(3) 1.0123(2) 0.0352(9) Uani 1.000000 .
C26 C 0.0464(5) 0.8426(3) 1.0508(2) 0.0311(8) Uani 1.000000 .
C27 C 0.4131(5) 0.7253(3) 1.2563(2) 0.0273(8) Uani 1.000000 .
C28 C 0.1910(6) 1.0581(4) 1.5435(3) 0.0554(11) Uani 1.000000 .
C29 C 0.3263(4) 0.7116(3) 1.1751(2) 0.0269(8) Uani 1.000000 .
C30 C 0.2501(7) 1.1652(3) 1.4168(3) 0.0639(13) Uani 1.000000 .
C31 C 0.2454(5) 0.5873(3) 1.3545(2) 0.0417(10) Uani 1.000000 .
C32 C 0.1643(6) 0.8977(3) 0.9051(2) 0.0399(9) Uani 1.000000 .
C33 C 0.4128(7) 0.4413(3) 1.4137(3) 0.0551(12) Uani 1.000000 .
C34 C 0.7584(8) 0.3292(4) 1.4143(4) 0.0848(17) Uani 1.000000 .
C35 C 0.5770(6) 0.4805(3) 1.3745(3) 0.0461(10) Uani 1.000000 .
C37 C 0.2486(7) 0.4951(3) 1.4037(3) 0.0531(11) Uani 1.000000 .
C38 C 0.7830(9) 0.6619(6) 0.7844(3) 0.111(2) Uani 1.000000 .
C1 C 0.1975(6) 0.5450(4) 0.8998(4) 0.0789(17) Uani 1.000000 .
H17 H 0.4201(5) 0.9458(3) 0.8834(3) 0.0501(11) Uiso 1.000000 R
H25 H 0.4605(5) 0.9139(3) 1.0277(2) 0.0423(10) Uiso 1.000000 R
H11 H -0.0911(5) 0.8484(3) 0.9509(2) 0.0448(11) Uiso 1.000000 R
H31 H 0.1331(5) 0.6220(3) 1.3479(2) 0.0500(11) Uiso 1.000000 R
H37 H 0.1375(7) 0.4686(3) 1.4308(3) 0.0637(14) Uiso 1.000000 R
H33 H 0.4124(7) 0.3788(3) 1.4469(3) 0.0661(14) Uiso 1.000000 R
H21 H 0.6860(5) 0.6043(3) 1.3024(2) 0.0435(10) Uiso 1.000000 R
H16 H 0.3782(6) 1.0859(3) 1.3054(3) 0.0630(13) Uiso 1.000000 R
H30 H 0.2429(7) 1.2318(3) 1.3900(3) 0.0767(16) Uiso 1.000000 R
H22 H 0.1275(6) 1.2145(4) 1.5393(3) 0.0686(14) Uiso 1.000000 R
H28 H 0.1439(6) 1.0507(4) 1.6042(3) 0.0664(14) Uiso 1.000000 R
H10 H 0.2747(6) 0.9034(3) 1.5210(3) 0.0577(12) Uiso 1.000000 R
H7 H 0.199(5) 0.945(3) 1.242(2) 0.0394(9) Uiso 1.000000 .
H8 H -0.1844(4) 0.7878(2) 1.1237(2) 0.0464(9) Uiso 1.000000 R
H9 H 0.2937(5) 0.6084(3) 1.0335(2) 0.0394(10) Uiso 1.000000 R
H18a H 0.5400(5) 0.9049(3) 1.3057(3) 0.0464(11) Uiso 1.000000 R
H18b H 0.4838(5) 0.8319(3) 1.3888(3) 0.0464(11) Uiso 1.000000 R
H24 H 0.1984(5) 0.8120(3) 1.3431(2) 0.0363(10) Uiso 1.000000 R
H27 H 0.5430(5) 0.7381(3) 1.2336(2) 0.0328(9) Uiso 1.000000 R
H29 H 0.2454(4) 0.6537(3) 1.1874(2) 0.0322(9) Uiso 1.000000 R
H34a H 0.706(5) 0.2821(8) 1.3806(16) 0.127(3) Uiso 1.000000 GR
H34b H 0.8852(9) 0.3043(13) 1.413(2) 0.127(3) Uiso 1.000000 GR
H34c H 0.690(5) 0.3310(7) 1.4748(9) 0.127(3) Uiso 1.000000 GR
H38a H 0.691(3) 0.702(3) 0.7586(4) 0.166(4) Uiso 1.000000 GR
H38b H 0.902(3) 0.688(4) 0.7622(4) 0.166(4) Uiso 1.000000 GR
H38c H 0.789(6) 0.5883(7) 0.7689(3) 0.166(4) Uiso 1.000000 GR
H1a H 0.141(2) 0.516(3) 0.8562(5) 0.118(2) Uiso 1.000000 GR
H1b H 0.2086(8) 0.492(2) 0.9448(17) 0.118(2) Uiso 1.000000 GR
H1c H 0.1223(17) 0.6067(7) 0.926(2) 0.118(2) Uiso 1.000000 GR


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 C32 1.903(4) . ?
S2 C15 1.739(4) . ?
S2 C38 1.797(5) . ?
S3 C15 1.731(3) . ?
S3 C1 1.777(5) . ?
O4 C23 1.219(4) . ?
O5 C12 1.215(4) . ?
O6 C34 1.425(5) . ?
O6 C35 1.367(5) . ?
N7 C19 1.463(4) . ?
N7 C24 1.467(4) . ?
N8 C12 1.357(5) . ?
N8 C26 1.396(4) . ?
C9 C15 1.350(5) . ?
C9 C23 1.443(5) . ?
C10 C20 1.382(5) . ?
C10 C28 1.378(6) . ?
C11 C26 1.371(5) . ?
C11 C32 1.379(5) . ?
C12 C19 1.539(5) . ?
C13 C21 1.385(5) . ?
C13 C27 1.503(5) . ?
C13 C31 1.384(5) . ?
C14 C19 1.500(5) . ?
C14 C25 1.376(5) . ?
C14 C26 1.394(5) . ?
C16 C20 1.364(5) . ?
C16 C30 1.383(6) . ?
C17 C25 1.388(5) . ?
C17 C32 1.370(5) . ?
C18 C20 1.508(5) . ?
C18 C24 1.518(5) . ?
C19 C29 1.583(5) . ?
C21 C35 1.397(5) . ?
C22 C28 1.349(6) . ?
C22 C30 1.356(6) . ?
C23 C29 1.517(5) . ?
C24 C27 1.530(5) . ?
C27 C29 1.547(4) . ?
C31 C37 1.374(6) . ?
C33 C35 1.371(6) . ?
C33 C37 1.376(6) . ?

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
C38 S2 C15 104.7(2) . . ?
C1 S3 C15 103.6(2) . . ?
C35 O6 C34 116.7(4) . . ?
C24 N7 C19 108.6(3) . . ?
C26 N8 C12 111.7(3) . . ?
C23 C9 C15 124.1(3) . . ?
C28 C10 C20 120.7(4) . . ?
C32 C11 C26 116.6(3) . . ?
N8 C12 O5 125.0(3) . . ?
C19 C12 O5 127.3(3) . . ?
C19 C12 N8 107.6(3) . . ?
C27 C13 C21 119.4(3) . . ?
C31 C13 C21 119.0(3) . . ?
C31 C13 C27 121.5(3) . . ?
C25 C14 C19 132.1(3) . . ?
C26 C14 C19 108.5(3) . . ?
C26 C14 C25 119.2(3) . . ?
S3 C15 S2 114.8(2) . . ?
C9 C15 S2 120.8(3) . . ?
C9 C15 S3 124.4(3) . . ?
C30 C16 C20 120.8(4) . . ?
C32 C17 C25 119.1(3) . . ?
C24 C18 C20 115.5(3) . . ?
C12 C19 N7 116.7(3) . . ?
C14 C19 N7 115.2(3) . . ?
C14 C19 C12 102.0(3) . . ?
C29 C19 N7 102.1(3) . . ?
C29 C19 C12 106.1(3) . . ?
C29 C19 C14 114.9(3) . . ?
C16 C20 C10 117.7(3) . . ?
C18 C20 C10 120.8(3) . . ?
C18 C20 C16 121.5(3) . . ?
C35 C21 C13 120.7(4) . . ?
C30 C22 C28 119.1(4) . . ?
C9 C23 O4 121.7(3) . . ?
C29 C23 O4 121.2(3) . . ?
C29 C23 C9 117.0(3) . . ?
C18 C24 N7 112.0(3) . . ?
C27 C24 N7 101.8(3) . . ?
C27 C24 C18 111.6(3) . . ?
C17 C25 C14 119.7(3) . . ?
C11 C26 N8 128.4(3) . . ?
C14 C26 N8 109.3(3) . . ?
C14 C26 C11 122.3(3) . . ?
C24 C27 C13 115.6(3) . . ?
C29 C27 C13 113.0(3) . . ?
C29 C27 C24 105.2(3) . . ?
C22 C28 C10 120.8(4) . . ?
C23 C29 C19 111.3(3) . . ?
C27 C29 C19 105.2(3) . . ?
C27 C29 C23 113.5(3) . . ?
C22 C30 C16 120.7(4) . . ?
C37 C31 C13 119.8(4) . . ?
C11 C32 Br1 118.1(3) . . ?
C17 C32 Br1 118.7(3) . . ?
C17 C32 C11 123.1(3) . . ?
C37 C33 C35 119.6(4) . . ?
C21 C35 O6 115.0(4) . . ?
C33 C35 O6 125.5(4) . . ?
C33 C35 C21 119.5(4) . . ?
C33 C37 C31 121.3(4) . . ?

