# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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data_mo_ljl_xx_0528_150k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2108113'
loop_
_audit_author_name
_audit_author_address
Yanqing-a
;Chengdu university
China
;
_audit_update_record             
;
2022-10-16 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2021-06-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 Br N2 O6 S, C H2 Cl2'
_chemical_formula_sum            'C29 H27 Br Cl2 N2 O6 S'
_chemical_formula_weight         682.39
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6602(3)
_cell_length_b                   13.1717(5)
_cell_length_c                   11.7135(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.3090(10)
_cell_angle_gamma                90
_cell_volume                     1414.99(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.233
_cell_measurement_theta_min      2.394
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.7902.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36907
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5543
_reflns_number_total             6450
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.698
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 2291 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1209P)²+2.1054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl2)
3.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00U(H00U), C011(H011), C013(H013)
3.b Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C00Z(H00C,H00D), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010), C014(H014)
3.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C)
3.e Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br01 Br -0.14690(9) 0.35572(7) -0.08877(7) 0.0366(3) Uani 1 1 d . . . . .
S002 S 0.5681(2) 0.68114(14) 0.68575(17) 0.0241(4) Uani 1 1 d . . . . .
O004 O 0.0355(6) 0.2571(4) 0.5098(5) 0.0288(12) Uani 1 1 d . . . . .
O005 O 0.0206(6) 0.5201(4) 0.4718(5) 0.0270(12) Uani 1 1 d . . . . .
H005 H -0.0132 0.4791 0.4149 0.041 Uiso 1 1 calc R U . . .
O006 O 0.4527(7) 0.7446(4) 0.6946(6) 0.0330(13) Uani 1 1 d . . . . .
O007 O 0.4892(7) 0.2943(5) 0.8772(6) 0.0381(16) Uani 1 1 d . . . . .
O008 O 0.6438(6) 0.7060(5) 0.6032(5) 0.0332(14) Uani 1 1 d . . . . .
O00H O 0.5058(12) 0.4499(7) 0.9342(6) 0.068(3) Uani 1 1 d . . . . .
N00B N 0.4925(7) 0.5685(5) 0.6460(6) 0.0198(12) Uani 1 1 d . . . . .
N00A N 0.4745(8) 0.3855(6) 0.8561(6) 0.0294(15) Uani 1 1 d . . . . .
C00C C 0.5290(7) 0.3943(6) 0.6650(7) 0.0197(14) Uani 1 1 d . . . . .
C00D C 0.0295(8) 0.3377(5) 0.3291(7) 0.0240(15) Uani 1 1 d . . . . .
C00E C -0.0777(8) 0.3508(7) 0.0806(6) 0.0278(15) Uani 1 1 d . . . . .
C00F C 0.0659(8) 0.3792(6) 0.1398(7) 0.0242(16) Uani 1 1 d . . . . .
H00F H 0.1271 0.4023 0.0957 0.029 Uiso 1 1 calc R U . . .
C00G C -0.1151(9) 0.3117(6) 0.2681(8) 0.0274(16) Uani 1 1 d . . . . .
H00G H -0.1768 0.2883 0.3117 0.033 Uiso 1 1 calc R U . . .
C00I C 0.4130(7) 0.4168(5) 0.7235(6) 0.0194(14) Uani 1 1 d . . . . .
C00J C 0.1180(8) 0.3733(5) 0.2641(7) 0.0233(15) Uani 1 1 d . . . . .
H00J H 0.2151 0.3937 0.3055 0.028 Uiso 1 1 calc R U . . .
C00K C 0.0860(8) 0.3236(5) 0.4622(7) 0.0210(14) Uani 1 1 d . . . . .
C00L C 0.2653(7) 0.3621(6) 0.6689(6) 0.0203(13) Uani 1 1 d . . . . .
H00L H 0.2791 0.2870 0.6784 0.024 Uiso 1 1 calc R U . . .
C00M C 0.7491(9) 0.6776(7) 1.0441(7) 0.0311(17) Uani 1 1 d . . . . .
H00M H 0.7194 0.6938 1.1119 0.037 Uiso 1 1 calc R U . . .
C00N C 0.2106(7) 0.3897(5) 0.5360(6) 0.0171(13) Uani 1 1 d . . . . .
H00N H 0.2938 0.3779 0.5040 0.021 Uiso 1 1 calc R U . . .
C00O C 0.5744(8) 0.4832(6) 0.6273(6) 0.0212(14) Uani 1 1 d . . . . .
C00P C 0.6521(8) 0.6874(7) 0.9295(7) 0.0292(17) Uani 1 1 d . . . . .
H00P H 0.5544 0.7075 0.9186 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.8364(9) 0.6340(6) 0.8441(7) 0.0269(16) Uani 1 1 d . . . . .
H00Q H 0.8654 0.6192 0.7755 0.032 Uiso 1 1 calc R U . . .
C00R C 0.6970(8) 0.6681(6) 0.8311(7) 0.0252(15) Uani 1 1 d . . . . .
C00S C 0.8916(9) 0.6438(6) 1.0600(8) 0.0301(17) Uani 1 1 d . . . . .
C00T C 0.5883(8) 0.3021(7) 0.6498(7) 0.0260(16) Uani 1 1 d . . . . .
H00T H 0.5550 0.2408 0.6750 0.031 Uiso 1 1 calc R U . . .
C00U C 0.3905(7) 0.5324(6) 0.7112(6) 0.0196(14) Uani 1 1 d . . . . .
H00U H 0.4192 0.5636 0.7931 0.024 Uiso 1 1 calc R U . . .
C00V C -0.1688(9) 0.3201(6) 0.1427(8) 0.0297(17) Uani 1 1 d . . . . .
H00V H -0.2679 0.3045 0.1011 0.036 Uiso 1 1 calc R U . . .
C00W C 0.1587(9) 0.3991(6) 0.7349(7) 0.0261(16) Uani 1 1 d . . . . .
H00A H 0.0620 0.3673 0.6986 0.031 Uiso 1 1 calc R U . . .
H00B H 0.1956 0.3789 0.8206 0.031 Uiso 1 1 calc R U . . .
C00X C 0.7442(9) 0.3905(8) 0.5593(8) 0.034(2) Uani 1 1 d . . . . .
H00X H 0.8188 0.3880 0.5224 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.6972(9) 0.3013(7) 0.5972(8) 0.0323(18) Uani 1 1 d . . . . .
H00Y H 0.7406 0.2387 0.5868 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.1442(9) 0.5153(7) 0.7252(7) 0.0284(16) Uani 1 1 d . . . . .
H00C H 0.0402 0.5341 0.6905 0.034 Uiso 1 1 calc R U . . .
H00D H 0.1818 0.5459 0.8063 0.034 Uiso 1 1 calc R U . . .
C010 C 0.9330(9) 0.6218(6) 0.9591(7) 0.0268(16) Uani 1 1 d . . . . .
H010 H 1.0290 0.5981 0.9692 0.032 Uiso 1 1 calc R U . . .
C011 C 0.1752(7) 0.5057(5) 0.5216(7) 0.0194(14) Uani 1 1 d . . . . .
H011 H 0.2250 0.5367 0.4670 0.023 Uiso 1 1 calc R U . . .
C012 C 0.9962(10) 0.6336(7) 1.1855(8) 0.0349(19) Uani 1 1 d . . . . .
H01A H 0.9834 0.6911 1.2345 0.052 Uiso 1 1 calc R U . . .
H01B H 1.0965 0.6331 1.1826 0.052 Uiso 1 1 calc R U . . .
H01C H 0.9768 0.5701 1.2213 0.052 Uiso 1 1 calc R U . . .
C013 C 0.2299(8) 0.5565(6) 0.6455(7) 0.0235(15) Uani 1 1 d . . . . .
H013 H 0.2163 0.6317 0.6365 0.028 Uiso 1 1 calc R U . . .
C014 C 0.6851(9) 0.4827(7) 0.5738(7) 0.0298(17) Uani 1 1 d . . . . .
H014 H 0.7182 0.5439 0.5483 0.036 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6879(5) 0.5669(4) 1.2959(6) 0.1041(11) Uani 1 1 d . . . . .
Cl2 Cl 0.3798(5) 0.5424(4) 1.1727(6) 0.1041(11) Uani 1 1 d . . . . .
C2 C 0.542(2) 0.4839(12) 1.2134(19) 0.095(6) Uani 1 1 d . . . . .
H2A H 0.5624 0.4590 1.1406 0.115 Uiso 1 1 calc R U . . .
H2B H 0.5382 0.4243 1.2639 0.115 Uiso 1 1 calc R U . . .


_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 C00E 1.885(7) . ?
S002 O006 1.423(7) . ?
S002 O008 1.422(6) . ?
S002 N00B 1.654(6) . ?
S002 C00R 1.774(8) . ?
O004 C00K 1.219(9) . ?
O005 H005 0.8400 . ?
O005 C011 1.435(8) . ?
O007 N00A 1.227(10) . ?
O00H N00A 1.214(11) . ?
N00B C00O 1.430(10) . ?
N00B C00U 1.501(9) . ?
N00A C00I 1.534(10) . ?
C00C C00I 1.514(9) . ?
C00C C00O 1.372(11) . ?
C00C C00T 1.378(11) . ?
C00D C00G 1.397(10) . ?
C00D C00J 1.392(11) . ?
C00D C00K 1.493(11) . ?
C00E C00F 1.393(11) . ?
C00E C00V 1.368(12) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.385(10) . ?
C00G H00G 0.9500 . ?
C00G C00V 1.400(12) . ?
C00I C00L 1.546(10) . ?
C00I C00U 1.538(10) . ?
C00J H00J 0.9500 . ?
C00K C00N 1.517(10) . ?
C00L H00L 1.0000 . ?
C00L C00N 1.521(9) . ?
C00L C00W 1.549(10) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.380(11) . ?
C00M C00S 1.403(12) . ?
C00N H00N 1.0000 . ?
C00N C011 1.563(10) . ?
C00O C014 1.399(10) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.376(11) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.382(11) . ?
C00Q C010 1.386(11) . ?
C00S C010 1.392(12) . ?
C00S C012 1.506(12) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.376(13) . ?
C00U H00U 1.0000 . ?
C00U C013 1.532(10) . ?
C00V H00V 0.9500 . ?
C00W H00A 0.9900 . ?
C00W H00B 0.9900 . ?
C00W C00Z 1.538(12) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.382(14) . ?
C00X C014 1.375(14) . ?
C00Y H00Y 0.9500 . ?
C00Z H00C 0.9900 . ?
C00Z H00D 0.9900 . ?
C00Z C013 1.528(11) . ?
C010 H010 0.9500 . ?
C011 H011 1.0000 . ?
C011 C013 1.534(10) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H013 1.0000 . ?
C014 H014 0.9500 . ?
Cl1 C2 1.81(2) . ?
Cl2 C2 1.67(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
O006 S002 N00B 105.1(3) . . ?
O006 S002 C00R 108.5(4) . . ?
O008 S002 O006 119.8(4) . . ?
O008 S002 N00B 106.9(4) . . ?
O008 S002 C00R 108.7(4) . . ?
N00B S002 C00R 107.3(3) . . ?
C011 O005 H005 109.5 . . ?
C00O N00B S002 122.1(5) . . ?
C00O N00B C00U 108.2(6) . . ?
C00U N00B S002 116.3(5) . . ?
O007 N00A C00I 116.8(7) . . ?
O00H N00A O007 123.1(8) . . ?
O00H N00A C00I 120.1(7) . . ?
C00O C00C C00I 109.6(6) . . ?
C00O C00C C00T 121.5(7) . . ?
C00T C00C C00I 128.9(7) . . ?
C00G C00D C00K 118.8(7) . . ?
C00J C00D C00G 119.3(7) . . ?
C00J C00D C00K 121.8(6) . . ?
C00F C00E Br01 118.9(6) . . ?
C00V C00E Br01 119.7(6) . . ?
C00V C00E C00F 121.4(7) . . ?
C00E C00F H00F 120.5 . . ?
C00J C00F C00E 119.0(7) . . ?
C00J C00F H00F 120.5 . . ?
C00D C00G H00G 120.0 . . ?
C00D C00G C00V 119.9(8) . . ?
C00V C00G H00G 120.0 . . ?
N00A C00I C00L 107.9(5) . . ?
N00A C00I C00U 111.0(6) . . ?
C00C C00I N00A 107.4(6) . . ?
C00C C00I C00L 116.0(6) . . ?
C00C C00I C00U 104.8(6) . . ?
C00U C00I C00L 109.7(6) . . ?
C00D C00J H00J 119.6 . . ?
C00F C00J C00D 120.7(7) . . ?
C00F C00J H00J 119.6 . . ?
O004 C00K C00D 120.0(7) . . ?
O004 C00K C00N 120.8(7) . . ?
C00D C00K C00N 119.2(6) . . ?
C00I C00L H00L 110.0 . . ?
C00I C00L C00W 108.6(6) . . ?
C00N C00L C00I 106.9(6) . . ?
C00N C00L H00L 110.0 . . ?
C00N C00L C00W 111.4(6) . . ?
C00W C00L H00L 110.0 . . ?
C00P C00M H00M 120.1 . . ?
C00P C00M C00S 119.8(8) . . ?
C00S C00M H00M 120.1 . . ?
C00K C00N C00L 113.9(6) . . ?
C00K C00N H00N 106.5 . . ?
C00K C00N C011 113.1(6) . . ?
C00L C00N H00N 106.5 . . ?
C00L C00N C011 109.7(6) . . ?
C011 C00N H00N 106.5 . . ?
C00C C00O N00B 111.9(6) . . ?
C00C C00O C014 120.5(7) . . ?
C014 C00O N00B 127.6(7) . . ?
C00M C00P H00P 120.0 . . ?
C00R C00P C00M 120.1(7) . . ?
C00R C00P H00P 120.0 . . ?
C00R C00Q H00Q 120.7 . . ?
C00R C00Q C010 118.7(8) . . ?
C010 C00Q H00Q 120.7 . . ?
C00P C00R S002 118.4(6) . . ?
C00P C00R C00Q 121.4(7) . . ?
C00Q C00R S002 120.1(6) . . ?
C00M C00S C012 119.2(8) . . ?
C010 C00S C00M 119.0(8) . . ?
C010 C00S C012 121.8(8) . . ?
C00C C00T H00T 120.9 . . ?
C00Y C00T C00C 118.2(8) . . ?
C00Y C00T H00T 120.9 . . ?
N00B C00U C00I 105.4(5) . . ?
N00B C00U H00U 109.2 . . ?
N00B C00U C013 113.7(6) . . ?
C00I C00U H00U 109.2 . . ?
C013 C00U C00I 110.1(6) . . ?
C013 C00U H00U 109.2 . . ?
C00E C00V C00G 119.6(7) . . ?
C00E C00V H00V 120.2 . . ?
C00G C00V H00V 120.2 . . ?
C00L C00W H00A 109.8 . . ?
C00L C00W H00B 109.8 . . ?
H00A C00W H00B 108.2 . . ?
C00Z C00W C00L 109.6(6) . . ?
C00Z C00W H00A 109.8 . . ?
C00Z C00W H00B 109.8 . . ?
C00Y C00X H00X 119.3 . . ?
C014 C00X H00X 119.3 . . ?
C014 C00X C00Y 121.3(7) . . ?
C00T C00Y C00X 120.8(8) . . ?
C00T C00Y H00Y 119.6 . . ?
C00X C00Y H00Y 119.6 . . ?
C00W C00Z H00C 109.6 . . ?
C00W C00Z H00D 109.6 . . ?
H00C C00Z H00D 108.1 . . ?
C013 C00Z C00W 110.2(6) . . ?
C013 C00Z H00C 109.6 . . ?
C013 C00Z H00D 109.6 . . ?
C00Q C010 C00S 121.0(8) . . ?
C00Q C010 H010 119.5 . . ?
C00S C010 H010 119.5 . . ?
O005 C011 C00N 109.7(5) . . ?
O005 C011 H011 109.6 . . ?
O005 C011 C013 109.4(6) . . ?
C00N C011 H011 109.6 . . ?
C013 C011 C00N 109.0(6) . . ?
C013 C011 H011 109.6 . . ?
C00S C012 H01A 109.5 . . ?
C00S C012 H01B 109.5 . . ?
C00S C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00U C013 C011 112.2(6) . . ?
C00U C013 H013 109.7 . . ?
C00Z C013 C00U 106.1(6) . . ?
C00Z C013 C011 109.3(6) . . ?
C00Z C013 H013 109.7 . . ?
C011 C013 H013 109.7 . . ?
C00O C014 H014 121.1 . . ?
C00X C014 C00O 117.7(8) . . ?
C00X C014 H014 121.1 . . ?
Cl1 C2 H2A 109.2 . . ?
Cl1 C2 H2B 109.2 . . ?
Cl2 C2 Cl1 112.1(8) . . ?
Cl2 C2 H2A 109.2 . . ?
Cl2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?

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 C00E C00F C00J -178.4(6) . . . . ?
Br01 C00E C00V C00G 176.8(6) . . . . ?
S002 N00B C00O C00C 143.8(6) . . . . ?
S002 N00B C00O C014 -38.5(11) . . . . ?
S002 N00B C00U C00I -144.8(5) . . . . ?
S002 N00B C00U C013 94.5(6) . . . . ?
O004 C00K C00N C00L 1.8(10) . . . . ?
O004 C00K C00N C011 -124.4(7) . . . . ?
O005 C011 C013 C00U 172.5(6) . . . . ?
O005 C011 C013 C00Z 55.1(8) . . . . ?
O006 S002 N00B C00O 179.7(6) . . . . ?
O006 S002 N00B C00U -44.1(6) . . . . ?
O006 S002 C00R C00P 20.8(8) . . . . ?
O006 S002 C00R C00Q -162.6(6) . . . . ?
O007 N00A C00I C00C -70.0(9) . . . . ?
O007 N00A C00I C00L 55.7(9) . . . . ?
O007 N00A C00I C00U 176.0(7) . . . . ?
O008 S002 N00B C00O 51.4(7) . . . . ?
O008 S002 N00B C00U -172.4(5) . . . . ?
O008 S002 C00R C00P 152.5(7) . . . . ?
O008 S002 C00R C00Q -30.9(8) . . . . ?
O00H N00A C00I C00C 110.1(9) . . . . ?
O00H N00A C00I C00L -124.2(9) . . . . ?
O00H N00A C00I C00U -3.9(11) . . . . ?
N00B S002 C00R C00P -92.2(7) . . . . ?
N00B S002 C00R C00Q 84.4(7) . . . . ?
N00B C00O C014 C00X -176.6(7) . . . . ?
N00B C00U C013 C00Z -179.5(6) . . . . ?
N00B C00U C013 C011 61.2(8) . . . . ?
N00A C00I C00L C00N -177.0(6) . . . . ?
N00A C00I C00L C00W 62.8(7) . . . . ?
N00A C00I C00U N00B 116.2(6) . . . . ?
N00A C00I C00U C013 -120.8(6) . . . . ?
C00C C00I C00L C00N -56.5(8) . . . . ?
C00C C00I C00L C00W -176.8(6) . . . . ?
C00C C00I C00U N00B 0.6(7) . . . . ?
C00C C00I C00U C013 123.5(6) . . . . ?
C00C C00O C014 C00X 0.8(12) . . . . ?
C00C C00T C00Y C00X -0.8(12) . . . . ?
C00D C00G C00V C00E 2.0(12) . . . . ?
C00D C00K C00N C00L -175.5(6) . . . . ?
C00D C00K C00N C011 58.3(9) . . . . ?
C00E C00F C00J C00D 1.2(11) . . . . ?
C00F C00E C00V C00G -3.4(13) . . . . ?
C00G C00D C00J C00F -2.6(11) . . . . ?
C00G C00D C00K O004 29.3(11) . . . . ?
C00G C00D C00K C00N -153.4(7) . . . . ?
C00I C00C C00O N00B -4.3(8) . . . . ?
C00I C00C C00O C014 177.9(7) . . . . ?
C00I C00C C00T C00Y -177.7(7) . . . . ?
C00I C00L C00N C00K 166.2(6) . . . . ?
C00I C00L C00N C011 -66.0(7) . . . . ?
C00I C00L C00W C00Z 56.8(8) . . . . ?
C00I C00U C013 C00Z 62.6(7) . . . . ?
C00I C00U C013 C011 -56.8(8) . . . . ?
C00J C00D C00G C00V 1.0(11) . . . . ?
C00J C00D C00K O004 -149.0(7) . . . . ?
C00J C00D C00K C00N 28.3(10) . . . . ?
C00K C00D C00G C00V -177.3(7) . . . . ?
C00K C00D C00J C00F 175.6(7) . . . . ?
C00K C00N C011 O005 17.4(8) . . . . ?
C00K C00N C011 C013 137.2(6) . . . . ?
C00L C00I C00U N00B -124.6(6) . . . . ?
C00L C00I C00U C013 -1.7(8) . . . . ?
C00L C00N C011 O005 -110.9(6) . . . . ?
C00L C00N C011 C013 8.9(7) . . . . ?
C00L C00W C00Z C013 4.4(9) . . . . ?
C00M C00P C00R S002 179.7(7) . . . . ?
C00M C00P C00R C00Q 3.2(14) . . . . ?
C00M C00S C010 C00Q 0.7(13) . . . . ?
C00N C00L C00W C00Z -60.7(8) . . . . ?
C00N C011 C013 C00U 52.5(8) . . . . ?
C00N C011 C013 C00Z -64.9(7) . . . . ?
C00O N00B C00U C00I -3.0(7) . . . . ?
C00O N00B C00U C013 -123.6(6) . . . . ?
C00O C00C C00I N00A -116.0(7) . . . . ?
C00O C00C C00I C00L 123.3(7) . . . . ?
C00O C00C C00I C00U 2.2(8) . . . . ?
C00O C00C C00T C00Y 1.1(11) . . . . ?
C00P C00M C00S C010 0.8(14) . . . . ?
C00P C00M C00S C012 179.9(8) . . . . ?
C00R S002 N00B C00O -65.0(6) . . . . ?
C00R S002 N00B C00U 71.2(6) . . . . ?
C00R C00Q C010 C00S -0.3(12) . . . . ?
C00S C00M C00P C00R -2.7(14) . . . . ?
C00T C00C C00I N00A 62.9(10) . . . . ?
C00T C00C C00I C00L -57.8(10) . . . . ?
C00T C00C C00I C00U -178.9(7) . . . . ?
C00T C00C C00O N00B 176.7(7) . . . . ?
C00T C00C C00O C014 -1.1(12) . . . . ?
C00U N00B C00O C00C 4.6(8) . . . . ?
C00U N00B C00O C014 -177.7(8) . . . . ?
C00U C00I C00L C00N 62.0(7) . . . . ?
C00U C00I C00L C00W -58.3(7) . . . . ?
C00V C00E C00F C00J 1.8(12) . . . . ?
C00W C00L C00N C00K -75.3(8) . . . . ?
C00W C00L C00N C011 52.5(8) . . . . ?
C00W C00Z C013 C00U -64.2(8) . . . . ?
C00W C00Z C013 C011 57.0(8) . . . . ?
C00Y C00X C014 C00O -0.6(13) . . . . ?
C010 C00Q C00R S002 -178.1(6) . . . . ?
C010 C00Q C00R C00P -1.6(12) . . . . ?
C012 C00S C010 C00Q -178.4(8) . . . . ?
C014 C00X C00Y C00T 0.6(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
