# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_20231074_0m
_database_code_depnum_ccdc_archive 'CCDC 2356517'
loop_
_audit_author_name
_audit_author_address
'Yu Liu'
;China State Institute of Pharmaceutical Industry Co Ltd
China
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H32 Br N2 O2, C7 H4 N O3 S, H2 O, C2 H3 N'
_chemical_formula_sum            'C41 H41 Br N4 O6 S'
_chemical_formula_weight         797.75
_chemical_absolute_configuration rm
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   9.0487(4)
_cell_length_b                   16.0617(10)
_cell_length_c                   26.2120(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3809.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.893
_cell_measurement_theta_min      2.381
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1085 before and 0.0871 after correction. The Ratio of minimum to maximum transmission is 0.6327. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.1257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20424
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                5488
_reflns_number_total             7785
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0997
_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. 
;
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O008(H00B,H00D)
2.b Ternary CH refined with riding coordinates:
 N00A(H00A), C00P(H00P)
2.c Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B), C012(H01C,H01D)
2.d Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C014(H014), C015(H015), C016(H016), C017(H017), C01A(H01P),
 C01B(H01H), C01D(H01I)
2.e Idealised Me refined as rotating group:
 C018(H01E,H01F,H01G), C01E(H01J,H01K,H01L), C01G(H01Q,H01R,H01S), C01H(H01M,
 H01N,H01O)
2.f Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Br01 Br 0.33691(5) 0.79245(3) 0.44536(2) 0.03194(14) Uani 1 1 d . . .
S002 S 0.21248(10) 0.46845(7) 0.43926(5) 0.0184(3) Uani 1 1 d . . .
O003 O 0.1698(3) 0.39816(18) 0.40819(12) 0.0237(7) Uani 1 1 d . . .
O004 O 0.0899(3) 0.51479(18) 0.46070(12) 0.0194(7) Uani 1 1 d . . .
O005 O 0.0962(3) 0.38985(19) 0.57618(11) 0.0192(7) Uani 1 1 d . . .
H005 H 0.0080 0.4051 0.5799 0.029 Uiso 1 1 calc R . .
O006 O 0.2739(3) 0.57062(19) 0.72340(12) 0.0216(7) Uani 1 1 d . . .
O007 O 0.5638(3) 0.4715(2) 0.50796(13) 0.0298(9) Uani 1 1 d . . .
O008 O -0.1438(3) 0.4211(2) 0.50996(14) 0.0367(9) Uani 1 1 d G . .
H00B H -0.2278 0.4430 0.5011 0.055 Uiso 1 1 d G . .
H00D H -0.0780 0.4490 0.4928 0.055 Uiso 1 1 d G . .
N009 N 0.3415(4) 0.6680(2) 0.66337(14) 0.0198(8) Uani 1 1 d . . .
N00A N 0.5229(3) 0.3227(2) 0.55473(15) 0.0195(8) Uani 1 1 d . . .
H00A H 0.5305 0.3773 0.5431 0.023 Uiso 1 1 calc R . .
N00B N 0.3281(4) 0.4409(2) 0.48314(14) 0.0233(9) Uani 1 1 d . . .
C00C C 0.2679(4) 0.6779(3) 0.52426(17) 0.0171(10) Uani 1 1 d . . .
H00C H 0.2202 0.6473 0.4980 0.021 Uiso 1 1 calc R . .
C00D C -0.0418(4) 0.4742(3) 0.66456(18) 0.0171(10) Uani 1 1 d . . .
C00E C 0.3402(4) 0.6935(3) 0.61357(16) 0.0178(10) Uani 1 1 d . . .
C00F C 0.2673(4) 0.6482(3) 0.57472(18) 0.0173(10) Uani 1 1 d . . .
C00G C 0.4317(4) 0.6269(3) 0.3426(2) 0.0244(12) Uani 1 1 d . . .
H00G H 0.4228 0.6573 0.3117 0.029 Uiso 1 1 calc R . .
C00H C -0.1069(5) 0.4396(3) 0.70819(19) 0.0244(11) Uani 1 1 d . . .
H00H H -0.0473 0.4107 0.7322 0.029 Uiso 1 1 calc R . .
C00I C 0.3093(4) 0.2186(3) 0.79333(17) 0.0213(10) Uani 1 1 d . . .
H00I H 0.3528 0.1975 0.8237 0.026 Uiso 1 1 calc R . .
C00J C 0.3032(4) 0.3225(3) 0.72692(16) 0.0185(10) Uani 1 1 d . . .
H00J H 0.3405 0.3731 0.7132 0.022 Uiso 1 1 calc R . .
C00K C 0.3370(5) 0.7507(3) 0.51339(17) 0.0222(10) Uani 1 1 d . . .
C00L C 0.1967(4) 0.5723(3) 0.58891(17) 0.0165(10) Uani 1 1 d . . .
H00L H 0.1490 0.5397 0.5636 0.020 Uiso 1 1 calc R . .
C00M C 0.1965(4) 0.5459(3) 0.63861(17) 0.0147(10) Uani 1 1 d . . .
N00N N 0.4416(4) -0.0458(3) 0.66805(18) 0.0332(11) Uani 1 1 d . . .
C00O C 0.3645(4) 0.2917(3) 0.77076(16) 0.0174(9) Uani 1 1 d . . .
H00O H 0.4452 0.3200 0.7861 0.021 Uiso 1 1 calc R . .
C00P C 0.1264(4) 0.4652(3) 0.65756(17) 0.0159(10) Uani 1 1 d . . .
H00P H 0.1681 0.4549 0.6923 0.019 Uiso 1 1 calc R . .
C00Q C 0.1208(4) 0.3071(3) 0.65337(16) 0.0150(10) Uani 1 1 d . . .
C00R C 0.4117(4) 0.7971(3) 0.55100(19) 0.0213(10) Uani 1 1 d . . .
H00R H 0.4607 0.8475 0.5424 0.026 Uiso 1 1 calc R . .
C00S C 0.5813(4) 0.5856(3) 0.4155(2) 0.0258(12) Uani 1 1 d . . .
H00S H 0.6717 0.5878 0.4338 0.031 Uiso 1 1 calc R . .
C00T C 0.1846(4) 0.2809(3) 0.70101(16) 0.0145(9) Uani 1 1 d . . .
C00U C -0.0442(4) 0.1859(3) 0.65687(18) 0.0221(11) Uani 1 1 d . . .
H00U H -0.1219 0.1550 0.6415 0.026 Uiso 1 1 calc R . .
C00V C 0.3332(5) 0.5360(3) 0.40509(16) 0.0186(10) Uani 1 1 d . . .
C00W C 0.1671(4) 0.3870(3) 0.62470(16) 0.0147(9) Uani 1 1 d . . .
C00X C -0.1327(4) 0.5130(3) 0.62970(18) 0.0213(11) Uani 1 1 d . . .
H00X H -0.0908 0.5351 0.5994 0.026 Uiso 1 1 calc R . .
C00Y C 0.0114(4) 0.2584(3) 0.63260(19) 0.0192(11) Uani 1 1 d . . .
H00Y H -0.0289 0.2740 0.6005 0.023 Uiso 1 1 calc R . .
C00Z C 0.1938(4) 0.1787(3) 0.77156(18) 0.0205(10) Uani 1 1 d . . .
H00Z H 0.1543 0.1306 0.7876 0.025 Uiso 1 1 calc R . .
C010 C 0.3714(4) 0.3127(3) 0.57706(18) 0.0205(11) Uani 1 1 d . . .
H01A H 0.3677 0.2612 0.5977 0.025 Uiso 1 1 calc R . .
H01B H 0.2980 0.3075 0.5492 0.025 Uiso 1 1 calc R . .
C011 C 0.2733(4) 0.5983(3) 0.67404(18) 0.0198(11) Uani 1 1 d . . .
C012 C 0.3325(4) 0.3868(3) 0.61029(16) 0.0171(9) Uani 1 1 d . . .
H01C H 0.3564 0.4389 0.5918 0.020 Uiso 1 1 calc R . .
H01D H 0.3928 0.3853 0.6418 0.020 Uiso 1 1 calc R . .
C013 C 0.3883(5) 0.0111(3) 0.6499(2) 0.0259(12) Uani 1 1 d . . .
C014 C 0.4124(4) 0.7684(3) 0.60057(19) 0.0224(12) Uani 1 1 d . . .
H014 H 0.4622 0.7993 0.6262 0.027 Uiso 1 1 calc R . .
C015 C -0.2832(4) 0.5206(3) 0.63763(19) 0.0224(11) Uani 1 1 d . . .
H015 H -0.3432 0.5479 0.6131 0.027 Uiso 1 1 calc R . .
C016 C 0.3125(5) 0.5794(3) 0.36041(18) 0.0227(11) Uani 1 1 d . . .
H016 H 0.2215 0.5774 0.3424 0.027 Uiso 1 1 calc R . .
C017 C -0.2570(5) 0.4471(3) 0.7165(2) 0.0278(12) Uani 1 1 d . . .
H017 H -0.2996 0.4238 0.7464 0.033 Uiso 1 1 calc R . .
C018 C 0.3531(5) 0.6205(3) 0.75984(17) 0.0253(11) Uani 1 1 d . . .
H01E H 0.4571 0.6244 0.7497 0.038 Uiso 1 1 calc R . .
H01F H 0.3463 0.5947 0.7936 0.038 Uiso 1 1 calc R . .
H01G H 0.3099 0.6764 0.7611 0.038 Uiso 1 1 calc R . .
C019 C 0.4573(4) 0.4821(3) 0.47813(18) 0.0207(11) Uani 1 1 d . . .
C01A C 0.5631(5) 0.6297(3) 0.3701(2) 0.0294(13) Uani 1 1 d . . .
H01P H 0.6425 0.6625 0.3576 0.035 Uiso 1 1 calc R . .
C01B C -0.3463(5) 0.4882(3) 0.68165(19) 0.0271(12) Uani 1 1 d . . .
H01H H -0.4492 0.4940 0.6878 0.033 Uiso 1 1 calc R . .
C01C C 0.1306(4) 0.2069(3) 0.72548(17) 0.0181(10) Uani 1 1 d . . .
C01D C 0.0143(4) 0.1606(3) 0.70217(18) 0.0219(11) Uani 1 1 d . . .
H01I H -0.0227 0.1120 0.7183 0.026 Uiso 1 1 calc R . .
C01E C 0.6436(4) 0.3095(3) 0.59226(18) 0.0249(11) Uani 1 1 d . . .
H01J H 0.6257 0.3440 0.6225 0.037 Uiso 1 1 calc R . .
H01K H 0.7383 0.3252 0.5768 0.037 Uiso 1 1 calc R . .
H01L H 0.6466 0.2507 0.6022 0.037 Uiso 1 1 calc R . .
C01F C 0.4634(4) 0.5385(3) 0.43287(18) 0.0217(11) Uani 1 1 d . . .
C01G C 0.3198(5) 0.0850(3) 0.6280(2) 0.0384(14) Uani 1 1 d . . .
H01Q H 0.3412 0.1333 0.6496 0.058 Uiso 1 1 calc R . .
H01R H 0.2127 0.0768 0.6259 0.058 Uiso 1 1 calc R . .
H01S H 0.3596 0.0947 0.5937 0.058 Uiso 1 1 calc R . .
C01H C 0.5432(5) 0.2674(3) 0.5099(2) 0.0332(14) Uani 1 1 d . . .
H01M H 0.5357 0.2091 0.5208 0.050 Uiso 1 1 calc R . .
H01N H 0.6408 0.2772 0.4949 0.050 Uiso 1 1 calc R . .
H01O H 0.4665 0.2792 0.4845 0.050 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
Br01 C00K 1.905(4) . ?
S002 O003 1.445(3) . ?
S002 O004 1.449(3) . ?
S002 N00B 1.617(4) . ?
S002 C00V 1.781(4) . ?
O005 H005 0.8400 . ?
O005 C00W 1.425(5) . ?
O006 C011 1.368(5) . ?
O006 C018 1.438(5) . ?
O007 C019 1.252(5) . ?
O008 H00B 0.8698 . ?
O008 H00D 0.8701 . ?
N009 C00E 1.368(5) . ?
N009 C011 1.310(5) . ?
N00A H00A 0.9300 . ?
N00A C010 1.500(5) . ?
N00A C01E 1.485(5) . ?
N00A C01H 1.484(6) . ?
N00B C019 1.349(5) . ?
C00C H00C 0.9500 . ?
C00C C00F 1.406(6) . ?
C00C C00K 1.357(6) . ?
C00D C00H 1.401(6) . ?
C00D C00P 1.540(5) . ?
C00D C00X 1.378(6) . ?
C00E C00F 1.415(6) . ?
C00E C014 1.410(6) . ?
C00F C00L 1.425(6) . ?
C00G H00G 0.9500 . ?
C00G C016 1.400(6) . ?
C00G C01A 1.390(6) . ?
C00H H00H 0.9500 . ?
C00H C017 1.381(6) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.406(6) . ?
C00I C00Z 1.353(5) . ?
C00J H00J 0.9500 . ?
C00J C00O 1.368(6) . ?
C00J C00T 1.435(5) . ?
C00K C00R 1.408(6) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.370(6) . ?
C00M C00P 1.526(6) . ?
C00M C011 1.433(6) . ?
N00N C013 1.137(6) . ?
C00O H00O 0.9500 . ?
C00P H00P 1.0000 . ?
C00P C00W 1.567(6) . ?
C00Q C00T 1.439(6) . ?
C00Q C00W 1.545(6) . ?
C00Q C00Y 1.374(6) . ?
C00R H00R 0.9500 . ?
C00R C014 1.379(6) . ?
C00S H00S 0.9500 . ?
C00S C01A 1.394(7) . ?
C00S C01F 1.385(6) . ?
C00T C01C 1.437(6) . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.419(6) . ?
C00U C01D 1.361(6) . ?
C00V C016 1.376(6) . ?
C00V C01F 1.386(6) . ?
C00W C012 1.543(6) . ?
C00X H00X 0.9500 . ?
C00X C015 1.383(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C01C 1.411(6) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C012 1.517(6) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C013 C01G 1.457(7) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01B 1.389(6) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01B 1.387(7) . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C019 C01F 1.494(6) . ?
C01A H01P 0.9500 . ?
C01B H01H 0.9500 . ?
C01C C01D 1.426(6) . ?
C01D H01I 0.9500 . ?
C01E H01J 0.9800 . ?
C01E H01K 0.9800 . ?
C01E H01L 0.9800 . ?
C01G H01Q 0.9800 . ?
C01G H01R 0.9800 . ?
C01G H01S 0.9800 . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S002 O004 114.54(17) . . ?
O003 S002 N00B 111.13(19) . . ?
O003 S002 C00V 110.9(2) . . ?
O004 S002 N00B 111.10(19) . . ?
O004 S002 C00V 110.60(19) . . ?
N00B S002 C00V 97.30(19) . . ?
C00W O005 H005 109.5 . . ?
C011 O006 C018 116.7(3) . . ?
H00B O008 H00D 104.5 . . ?
C011 N009 C00E 117.1(4) . . ?
C010 N00A H00A 107.2 . . ?
C01E N00A H00A 107.2 . . ?
C01E N00A C010 113.5(4) . . ?
C01H N00A H00A 107.2 . . ?
C01H N00A C010 111.0(3) . . ?
C01H N00A C01E 110.3(3) . . ?
C019 N00B S002 111.0(3) . . ?
C00F C00C H00C 120.3 . . ?
C00K C00C H00C 120.3 . . ?
C00K C00C C00F 119.5(4) . . ?
C00H C00D C00P 118.4(4) . . ?
C00X C00D C00H 118.0(4) . . ?
C00X C00D C00P 123.6(4) . . ?
N009 C00E C00F 122.4(4) . . ?
N009 C00E C014 118.8(4) . . ?
C014 C00E C00F 118.8(4) . . ?
C00C C00F C00E 120.0(4) . . ?
C00C C00F C00L 122.5(4) . . ?
C00E C00F C00L 117.5(4) . . ?
C016 C00G H00G 119.9 . . ?
C01A C00G H00G 119.9 . . ?
C01A C00G C016 120.3(5) . . ?
C00D C00H H00H 119.8 . . ?
C017 C00H C00D 120.5(5) . . ?
C017 C00H H00H 119.8 . . ?
C00O C00I H00I 120.2 . . ?
C00Z C00I H00I 120.2 . . ?
C00Z C00I C00O 119.5(4) . . ?
C00O C00J H00J 118.9 . . ?
C00O C00J C00T 122.2(4) . . ?
C00T C00J H00J 118.9 . . ?
C00C C00K Br01 120.0(4) . . ?
C00C C00K C00R 122.0(4) . . ?
C00R C00K Br01 118.0(3) . . ?
C00F C00L H00L 119.6 . . ?
C00M C00L C00F 120.9(4) . . ?
C00M C00L H00L 119.6 . . ?
C00L C00M C00P 125.0(4) . . ?
C00L C00M C011 115.7(4) . . ?
C011 C00M C00P 119.3(4) . . ?
C00I C00O H00O 119.6 . . ?
C00J C00O C00I 120.7(4) . . ?
C00J C00O H00O 119.6 . . ?
C00D C00P H00P 106.3 . . ?
C00D C00P C00W 111.9(3) . . ?
C00M C00P C00D 111.7(3) . . ?
C00M C00P H00P 106.3 . . ?
C00M C00P C00W 113.8(3) . . ?
C00W C00P H00P 106.3 . . ?
C00T C00Q C00W 123.8(3) . . ?
C00Y C00Q C00T 117.8(4) . . ?
C00Y C00Q C00W 118.4(4) . . ?
C00K C00R H00R 120.5 . . ?
C014 C00R C00K 119.0(4) . . ?
C014 C00R H00R 120.5 . . ?
C01A C00S H00S 121.1 . . ?
C01F C00S H00S 121.1 . . ?
C01F C00S C01A 117.9(4) . . ?
C00J C00T C00Q 125.1(4) . . ?
C00J C00T C01C 115.4(4) . . ?
C01C C00T C00Q 119.5(4) . . ?
C00Y C00U H00U 120.1 . . ?
C01D C00U H00U 120.1 . . ?
C01D C00U C00Y 119.9(4) . . ?
C016 C00V S002 130.8(3) . . ?
C016 C00V C01F 123.2(4) . . ?
C01F C00V S002 106.0(3) . . ?
O005 C00W C00P 111.0(3) . . ?
O005 C00W C00Q 109.8(3) . . ?
O005 C00W C012 102.6(3) . . ?
C00Q C00W C00P 109.5(3) . . ?
C012 C00W C00P 111.3(3) . . ?
C012 C00W C00Q 112.4(3) . . ?
C00D C00X H00X 119.1 . . ?
C00D C00X C015 121.9(4) . . ?
C015 C00X H00X 119.1 . . ?
C00Q C00Y C00U 123.0(4) . . ?
C00Q C00Y H00Y 118.5 . . ?
C00U C00Y H00Y 118.5 . . ?
C00I C00Z H00Z 119.3 . . ?
C00I C00Z C01C 121.4(4) . . ?
C01C C00Z H00Z 119.3 . . ?
N00A C010 H01A 109.5 . . ?
N00A C010 H01B 109.5 . . ?
N00A C010 C012 110.6(3) . . ?
H01A C010 H01B 108.1 . . ?
C012 C010 H01A 109.5 . . ?
C012 C010 H01B 109.5 . . ?
O006 C011 C00M 115.1(4) . . ?
N009 C011 O006 118.5(4) . . ?
N009 C011 C00M 126.3(4) . . ?
C00W C012 H01C 109.3 . . ?
C00W C012 H01D 109.3 . . ?
C010 C012 C00W 111.5(3) . . ?
C010 C012 H01C 109.3 . . ?
C010 C012 H01D 109.3 . . ?
H01C C012 H01D 108.0 . . ?
N00N C013 C01G 178.4(6) . . ?
C00E C014 H014 119.6 . . ?
C00R C014 C00E 120.7(4) . . ?
C00R C014 H014 119.6 . . ?
C00X C015 H015 120.1 . . ?
C00X C015 C01B 119.8(5) . . ?
C01B C015 H015 120.1 . . ?
C00G C016 H016 121.5 . . ?
C00V C016 C00G 117.0(4) . . ?
C00V C016 H016 121.5 . . ?
C00H C017 H017 119.7 . . ?
C00H C017 C01B 120.7(5) . . ?
C01B C017 H017 119.7 . . ?
O006 C018 H01E 109.5 . . ?
O006 C018 H01F 109.5 . . ?
O006 C018 H01G 109.5 . . ?
H01E C018 H01F 109.5 . . ?
H01E C018 H01G 109.5 . . ?
H01F C018 H01G 109.5 . . ?
O007 C019 N00B 122.6(4) . . ?
O007 C019 C01F 123.3(4) . . ?
N00B C019 C01F 114.0(4) . . ?
C00G C01A C00S 121.7(4) . . ?
C00G C01A H01P 119.1 . . ?
C00S C01A H01P 119.1 . . ?
C015 C01B H01H 120.4 . . ?
C017 C01B C015 119.1(4) . . ?
C017 C01B H01H 120.4 . . ?
C00Z C01C C00T 120.7(4) . . ?
C00Z C01C C01D 119.9(4) . . ?
C01D C01C C00T 119.4(4) . . ?
C00U C01D C01C 120.4(4) . . ?
C00U C01D H01I 119.8 . . ?
C01C C01D H01I 119.8 . . ?
N00A C01E H01J 109.5 . . ?
N00A C01E H01K 109.5 . . ?
N00A C01E H01L 109.5 . . ?
H01J C01E H01K 109.5 . . ?
H01J C01E H01L 109.5 . . ?
H01K C01E H01L 109.5 . . ?
C00S C01F C00V 119.8(4) . . ?
C00S C01F C019 128.4(4) . . ?
C00V C01F C019 111.6(4) . . ?
C013 C01G H01Q 109.5 . . ?
C013 C01G H01R 109.5 . . ?
C013 C01G H01S 109.5 . . ?
H01Q C01G H01R 109.5 . . ?
H01Q C01G H01S 109.5 . . ?
H01R C01G H01S 109.5 . . ?
N00A C01H H01M 109.5 . . ?
N00A C01H H01N 109.5 . . ?
N00A C01H H01O 109.5 . . ?
H01M C01H H01N 109.5 . . ?
H01M C01H H01O 109.5 . . ?
H01N C01H H01O 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O005 H005 O008 0.84 2.31 2.824(4) 120.4 .
O008 H00B O007 0.87 1.95 2.768(4) 156.4 1_455
O008 H00D O004 0.87 2.03 2.899(4) 173.1 .
N00A H00A O007 0.93 1.80 2.712(5) 166.8 .

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
Br01 C00K C00R C014 179.6(3) . . . . ?
S002 N00B C019 O007 179.6(4) . . . . ?
S002 N00B C019 C01F -2.7(5) . . . . ?
S002 C00V C016 C00G -178.9(4) . . . . ?
S002 C00V C01F C00S 179.1(4) . . . . ?
S002 C00V C01F C019 2.9(5) . . . . ?
O003 S002 N00B C019 119.6(3) . . . . ?
O003 S002 C00V C016 60.1(5) . . . . ?
O003 S002 C00V C01F -120.0(3) . . . . ?
O004 S002 N00B C019 -111.6(3) . . . . ?
O004 S002 C00V C016 -68.1(5) . . . . ?
O004 S002 C00V C01F 111.8(3) . . . . ?
O005 C00W C012 C010 -59.4(4) . . . . ?
O007 C019 C01F C00S 1.6(8) . . . . ?
O007 C019 C01F C00V 177.3(4) . . . . ?
N009 C00E C00F C00C 179.2(4) . . . . ?
N009 C00E C00F C00L -1.5(6) . . . . ?
N009 C00E C014 C00R -178.9(4) . . . . ?
N00A C010 C012 C00W 168.4(3) . . . . ?
N00B S002 C00V C016 176.1(5) . . . . ?
N00B S002 C00V C01F -4.0(3) . . . . ?
N00B C019 C01F C00S -176.2(5) . . . . ?
N00B C019 C01F C00V -0.4(6) . . . . ?
C00C C00F C00L C00M -179.0(4) . . . . ?
C00C C00K C00R C014 -1.1(6) . . . . ?
C00D C00H C017 C01B 0.7(8) . . . . ?
C00D C00P C00W O005 56.7(5) . . . . ?
C00D C00P C00W C00Q -64.7(4) . . . . ?
C00D C00P C00W C012 170.3(4) . . . . ?
C00D C00X C015 C01B -0.4(7) . . . . ?
C00E N009 C011 O006 179.3(3) . . . . ?
C00E N009 C011 C00M -0.2(6) . . . . ?
C00E C00F C00L C00M 1.7(5) . . . . ?
C00F C00C C00K Br01 -179.3(3) . . . . ?
C00F C00C C00K C00R 1.4(6) . . . . ?
C00F C00E C014 C00R 0.3(6) . . . . ?
C00F C00L C00M C00P -179.0(3) . . . . ?
C00F C00L C00M C011 -1.1(5) . . . . ?
C00H C00D C00P C00M -137.4(4) . . . . ?
C00H C00D C00P C00W 93.6(5) . . . . ?
C00H C00D C00X C015 2.2(7) . . . . ?
C00H C017 C01B C015 1.1(7) . . . . ?
C00I C00Z C01C C00T -2.0(6) . . . . ?
C00I C00Z C01C C01D 176.6(4) . . . . ?
C00J C00T C01C C00Z -0.5(6) . . . . ?
C00J C00T C01C C01D -179.1(4) . . . . ?
C00K C00C C00F C00E -0.8(6) . . . . ?
C00K C00C C00F C00L 179.9(4) . . . . ?
C00K C00R C014 C00E 0.2(6) . . . . ?
C00L C00M C00P C00D -80.4(5) . . . . ?
C00L C00M C00P C00W 47.6(5) . . . . ?
C00L C00M C011 O006 -179.2(3) . . . . ?
C00L C00M C011 N009 0.4(6) . . . . ?
C00M C00P C00W O005 -71.2(4) . . . . ?
C00M C00P C00W C00Q 167.4(3) . . . . ?
C00M C00P C00W C012 42.5(5) . . . . ?
C00O C00I C00Z C01C 2.5(6) . . . . ?
C00O C00J C00T C00Q -176.3(4) . . . . ?
C00O C00J C00T C01C 2.6(6) . . . . ?
C00P C00D C00H C017 179.1(4) . . . . ?
C00P C00D C00X C015 -179.3(4) . . . . ?
C00P C00M C011 O006 -1.2(5) . . . . ?
C00P C00M C011 N009 178.4(4) . . . . ?
C00P C00W C012 C010 -178.2(4) . . . . ?
C00Q C00T C01C C00Z 178.4(4) . . . . ?
C00Q C00T C01C C01D -0.2(6) . . . . ?
C00Q C00W C012 C010 58.5(5) . . . . ?
C00T C00J C00O C00I -2.2(6) . . . . ?
C00T C00Q C00W O005 173.1(3) . . . . ?
C00T C00Q C00W C00P -64.7(5) . . . . ?
C00T C00Q C00W C012 59.6(5) . . . . ?
C00T C00Q C00Y C00U 2.3(6) . . . . ?
C00T C01C C01D C00U 0.7(6) . . . . ?
C00V S002 N00B C019 3.9(4) . . . . ?
C00W C00Q C00T C00J -3.1(6) . . . . ?
C00W C00Q C00T C01C 178.1(4) . . . . ?
C00W C00Q C00Y C00U -177.1(4) . . . . ?
C00X C00D C00H C017 -2.3(7) . . . . ?
C00X C00D C00P C00M 44.1(6) . . . . ?
C00X C00D C00P C00W -84.9(5) . . . . ?
C00X C015 C01B C017 -1.3(7) . . . . ?
C00Y C00Q C00T C00J 177.5(4) . . . . ?
C00Y C00Q C00T C01C -1.3(6) . . . . ?
C00Y C00Q C00W O005 -7.5(5) . . . . ?
C00Y C00Q C00W C00P 114.6(4) . . . . ?
C00Y C00Q C00W C012 -121.0(4) . . . . ?
C00Y C00U C01D C01C 0.3(7) . . . . ?
C00Z C00I C00O C00J -0.4(6) . . . . ?
C00Z C01C C01D C00U -177.9(4) . . . . ?
C011 N009 C00E C00F 0.8(6) . . . . ?
C011 N009 C00E C014 180.0(4) . . . . ?
C011 C00M C00P C00D 101.8(4) . . . . ?
C011 C00M C00P C00W -130.2(4) . . . . ?
C014 C00E C00F C00C 0.0(6) . . . . ?
C014 C00E C00F C00L 179.3(4) . . . . ?
C016 C00G C01A C00S 0.5(8) . . . . ?
C016 C00V C01F C00S -1.0(7) . . . . ?
C016 C00V C01F C019 -177.1(4) . . . . ?
C018 O006 C011 N009 -1.1(5) . . . . ?
C018 O006 C011 C00M 178.5(3) . . . . ?
C01A C00G C016 C00V -0.9(7) . . . . ?
C01A C00S C01F C00V 0.4(7) . . . . ?
C01A C00S C01F C019 175.9(5) . . . . ?
C01D C00U C00Y C00Q -1.8(7) . . . . ?
C01E N00A C010 C012 73.9(4) . . . . ?
C01F C00S C01A C00G -0.2(8) . . . . ?
C01F C00V C016 C00G 1.1(7) . . . . ?
C01H N00A C010 C012 -161.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
