# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ga_90524d_a
_database_code_depnum_ccdc_archive 'CCDC 1941412'
loop_
_audit_author_name
_audit_author_address
'Hua-Chun Wang'
;Sichuan University
China
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H34 Br2 N2 O3 S2'
_chemical_formula_weight         658.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2762(10)
_cell_length_b                   13.6624(11)
_cell_length_c                   16.4580(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.960(2)
_cell_angle_gamma                90
_cell_volume                     2839.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9295
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      59.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.469
_shelx_estimated_absorpt_T_min   0.454
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42961
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         58.488
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6107
_reflns_number_gt                5763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+4.8341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6107
_refine_ls_number_parameters     372
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.09570(3) 0.63407(3) 0.20345(2) 0.04868(12) Uani 1 1 d . . . . .
Br2 Br 1.19437(3) 0.49918(4) 0.73035(3) 0.06310(15) Uani 1 1 d . . . . .
S1 S 0.29355(6) 0.52887(5) 0.31978(5) 0.03620(16) Uani 1 1 d . . . . .
S2 S 0.98959(6) 0.61345(6) 0.63737(5) 0.04384(18) Uani 1 1 d . . . . .
O1 O 0.68498(17) 0.74115(14) 0.39111(13) 0.0388(4) Uani 1 1 d . . . . .
O2 O 0.66071(17) 0.38646(14) 0.40326(13) 0.0401(5) Uani 1 1 d . . . . .
N1 N 0.50809(18) 0.72611(14) 0.32959(13) 0.0284(4) Uani 1 1 d . . . . .
N2 N 0.82470(18) 0.40337(16) 0.49879(14) 0.0317(5) Uani 1 1 d . . . . .
C1 C 0.2407(2) 0.6311(2) 0.26126(18) 0.0358(6) Uani 1 1 d . . . . .
C2 C 0.3121(2) 0.70332(19) 0.26339(16) 0.0331(5) Uani 1 1 d . . . . .
H2 H 0.295323 0.764535 0.235055 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4155(2) 0.67419(18) 0.31419(15) 0.0285(5) Uani 1 1 d . . . . .
C4 C 0.4187(2) 0.58090(18) 0.34913(16) 0.0297(5) Uani 1 1 d . . . . .
C5 C 0.5141(2) 0.53857(18) 0.39718(16) 0.0302(5) Uani 1 1 d . . . . .
H5 H 0.514516 0.474532 0.419787 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6070(2) 0.58914(18) 0.41183(15) 0.0286(5) Uani 1 1 d . . . . .
C7 C 0.6057(2) 0.68887(18) 0.37844(16) 0.0303(5) Uani 1 1 d . . . . .
C8 C 1.0570(2) 0.5050(3) 0.65303(19) 0.0428(7) Uani 1 1 d . . . . .
C9 C 1.0037(2) 0.4287(2) 0.60634(18) 0.0390(6) Uani 1 1 d . . . . .
H9 H 1.030582 0.364028 0.607820 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9017(2) 0.4597(2) 0.55487(17) 0.0330(5) Uani 1 1 d . . . . .
C11 C 0.8824(2) 0.5578(2) 0.56400(17) 0.0336(6) Uani 1 1 d . . . . .
C12 C 0.7865(2) 0.60169(19) 0.51688(17) 0.0321(5) Uani 1 1 d . . . . .
H12 H 0.775223 0.669522 0.523324 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7096(2) 0.54642(18) 0.46175(16) 0.0298(5) Uani 1 1 d . . . . .
C14 C 0.7266(2) 0.44116(19) 0.45146(16) 0.0312(5) Uani 1 1 d . . . . .
C15 C 0.5055(2) 0.82720(17) 0.29742(15) 0.0300(5) Uani 1 1 d . . . . .
H15A H 0.448143 0.833368 0.242448 0.036 Uiso 1 1 calc R U . . .
H15B H 0.573448 0.842259 0.287115 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4869(2) 0.89968(18) 0.36125(16) 0.0302(5) Uani 1 1 d . . . . .
H16A H 0.543166 0.891775 0.416623 0.036 Uiso 1 1 calc R U . . .
H16B H 0.418160 0.885185 0.370399 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4866(2) 1.00500(17) 0.33110(16) 0.0276(5) Uani 1 1 d . . . . .
H17A H 0.433644 1.011761 0.273934 0.033 Uiso 1 1 calc R U . . .
H17B H 0.557000 1.020772 0.325602 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4609(2) 1.07762(17) 0.39208(16) 0.0306(5) Uani 1 1 d . . . . .
H18A H 0.392011 1.059816 0.399482 0.037 Uiso 1 1 calc R U . . .
H18B H 0.515605 1.072442 0.448578 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4557(3) 1.18292(19) 0.36152(18) 0.0376(6) Uani 1 1 d . . . . .
H19A H 0.400063 1.188423 0.305570 0.045 Uiso 1 1 calc R U . . .
H19B H 0.524171 1.200368 0.353050 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4321(3) 1.2555(2) 0.4235(2) 0.0527(9) Uani 1 1 d . . . . .
H20A H 0.366342 1.236685 0.434531 0.079 Uiso 1 1 calc R U . . .
H20B H 0.424393 1.321230 0.398523 0.079 Uiso 1 1 calc R U . . .
H20C H 0.490521 1.255182 0.477212 0.079 Uiso 1 1 calc R U . . .
C21 C 0.8438(2) 0.2983(2) 0.49044(18) 0.0367(6) Uani 0.758(11) 1 d . . P A 1
H21A H 0.918386 0.288568 0.492257 0.044 Uiso 0.758(11) 1 calc R U P A 1
H21B H 0.797892 0.274877 0.434336 0.044 Uiso 0.758(11) 1 calc R U P A 1
C22 C 0.8221(6) 0.2387(5) 0.5603(5) 0.0406(15) Uani 0.758(11) 1 d . U P A 1
H22A H 0.746159 0.244122 0.555592 0.049 Uiso 0.758(11) 1 calc R U P A 1
H22B H 0.863776 0.265509 0.616510 0.049 Uiso 0.758(11) 1 calc R U P A 1
C23 C 0.8504(4) 0.1314(3) 0.5555(3) 0.0431(13) Uani 0.758(11) 1 d . U P A 1
H23A H 0.921434 0.127358 0.547960 0.052 Uiso 0.758(11) 1 calc R U P A 1
H23B H 0.854664 0.099640 0.610525 0.052 Uiso 0.758(11) 1 calc R U P A 1
C24 C 0.7728(4) 0.0744(3) 0.4839(3) 0.0473(13) Uani 0.758(11) 1 d . U P A 1
H24A H 0.757911 0.112997 0.430572 0.057 Uiso 0.758(11) 1 calc R U P A 1
H24B H 0.705408 0.067727 0.497385 0.057 Uiso 0.758(11) 1 calc R U P A 1
C25 C 0.8099(6) -0.0271(4) 0.4678(4) 0.0572(15) Uani 0.758(11) 1 d . U P A 1
H25A H 0.753999 -0.057310 0.420022 0.069 Uiso 0.758(11) 1 calc R U P A 1
H25B H 0.873669 -0.019764 0.449273 0.069 Uiso 0.758(11) 1 calc R U P A 1
C26 C 0.8347(17) -0.0934(14) 0.5396(11) 0.062(2) Uani 0.758(11) 1 d . U P A 1
H26A H 0.885605 -0.062341 0.589106 0.094 Uiso 0.758(11) 1 calc R U P A 1
H26B H 0.865504 -0.153547 0.525075 0.094 Uiso 0.758(11) 1 calc R U P A 1
H26C H 0.769857 -0.109281 0.553416 0.094 Uiso 0.758(11) 1 calc R U P A 1
C21' C 0.8438(2) 0.2983(2) 0.49044(18) 0.0367(6) Uani 0.242(11) 1 d . . P A 2
H21C H 0.920850 0.285081 0.511732 0.044 Uiso 0.242(11) 1 calc R U P A 2
H21D H 0.817770 0.279293 0.429475 0.044 Uiso 0.242(11) 1 calc R U P A 2
C22' C 0.7844(18) 0.2345(15) 0.5439(18) 0.043(5) Uani 0.242(11) 1 d D U P A 2
H22C H 0.823370 0.241131 0.605464 0.052 Uiso 0.242(11) 1 calc R U P A 2
H22D H 0.712524 0.261653 0.534255 0.052 Uiso 0.242(11) 1 calc R U P A 2
C23' C 0.7747(17) 0.1256(12) 0.5207(13) 0.063(5) Uani 0.242(11) 1 d D U P A 2
H23C H 0.736472 0.092898 0.556055 0.076 Uiso 0.242(11) 1 calc R U P A 2
H23D H 0.730345 0.119491 0.460294 0.076 Uiso 0.242(11) 1 calc R U P A 2
C24' C 0.868(2) 0.075(2) 0.5306(16) 0.091(8) Uani 0.242(11) 1 d . U P A 2
H24C H 0.908684 0.078160 0.592120 0.109 Uiso 0.242(11) 1 calc R U P A 2
H24D H 0.908970 0.113988 0.500469 0.109 Uiso 0.242(11) 1 calc R U P A 2
C25' C 0.872(2) -0.0304(17) 0.5029(18) 0.081(7) Uani 0.242(11) 1 d D U P A 2
H25C H 0.827599 -0.037028 0.442531 0.097 Uiso 0.242(11) 1 calc R U P A 2
H25D H 0.945425 -0.047272 0.506377 0.097 Uiso 0.242(11) 1 calc R U P A 2
C26' C 0.833(6) -0.103(5) 0.557(4) 0.062(2) Uani 0.242(11) 1 d D . P A 2
H26D H 0.863500 -0.086035 0.617167 0.094 Uiso 0.242(11) 1 calc R U P A 2
H26E H 0.854426 -0.168929 0.546562 0.094 Uiso 0.242(11) 1 calc R U P A 2
H26F H 0.755432 -0.099404 0.540739 0.094 Uiso 0.242(11) 1 calc R U P A 2
C27 C 0.8662(5) 0.8040(5) 0.2982(4) 0.107(2) Uani 1 1 d . . . . .
H27A H 0.809069 0.852621 0.284664 0.161 Uiso 1 1 calc R U . . .
H27B H 0.846752 0.750018 0.257102 0.161 Uiso 1 1 calc R U . . .
H27C H 0.931486 0.834768 0.294841 0.161 Uiso 1 1 calc R U . . .
O3 O 0.8817(3) 0.7690(2) 0.3785(2) 0.0771(9) Uani 1 1 d D . . . .
H3 H 0.810(3) 0.755(5) 0.379(4) 0.116 Uiso 1 1 d D 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
Br1 C1 1.867(3) . ?
Br2 C8 1.876(3) . ?
S1 C1 1.718(3) . ?
S1 C4 1.733(3) . ?
S2 C8 1.709(4) . ?
S2 C11 1.732(3) . ?
O1 C7 1.236(3) . ?
O2 C14 1.235(3) . ?
N1 C3 1.373(3) . ?
N1 C7 1.393(4) . ?
N1 C15 1.476(3) . ?
N2 C10 1.382(4) . ?
N2 C14 1.394(4) . ?
N2 C21' 1.471(3) . ?
N2 C21 1.471(3) . ?
C1 C2 1.361(4) . ?
C2 C3 1.427(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C4 C5 1.395(4) . ?
C5 C6 1.369(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.467(3) . ?
C6 C13 1.477(4) . ?
C8 C9 1.357(5) . ?
C9 C10 1.422(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C11 C12 1.404(4) . ?
C12 C13 1.366(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.473(4) . ?
C15 C16 1.518(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.523(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.522(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.508(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.522(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.522(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.444(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21' C22' 1.61(3) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' C23' 1.531(18) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.38(3) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.52(3) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.516(19) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27 O3 1.361(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O3 H3 0.97(3) . ?

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
C1 S1 C4 90.77(14) . . ?
C8 S2 C11 90.24(15) . . ?
C3 N1 C7 122.5(2) . . ?
C3 N1 C15 119.8(2) . . ?
C7 N1 C15 117.6(2) . . ?
C10 N2 C14 122.6(2) . . ?
C10 N2 C21' 119.5(2) . . ?
C14 N2 C21' 117.9(2) . . ?
C10 N2 C21 119.5(2) . . ?
C14 N2 C21 117.9(2) . . ?
C2 C1 S1 114.5(2) . . ?
C2 C1 Br1 126.7(2) . . ?
S1 C1 Br1 118.83(17) . . ?
C1 C2 C3 110.4(2) . . ?
C1 C2 H2 124.8 . . ?
C3 C2 H2 124.8 . . ?
N1 C3 C4 119.0(2) . . ?
N1 C3 C2 127.5(2) . . ?
C4 C3 C2 113.5(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 S1 110.8(2) . . ?
C5 C4 S1 127.8(2) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 C13 121.7(2) . . ?
C7 C6 C13 118.5(2) . . ?
O1 C7 N1 118.6(2) . . ?
O1 C7 C6 124.2(3) . . ?
N1 C7 C6 117.2(2) . . ?
C9 C8 S2 115.1(2) . . ?
C9 C8 Br2 125.4(3) . . ?
S2 C8 Br2 119.54(19) . . ?
C8 C9 C10 110.0(3) . . ?
C8 C9 H9 125.0 . . ?
C10 C9 H9 125.0 . . ?
C11 C10 N2 119.3(3) . . ?
C11 C10 C9 113.6(3) . . ?
N2 C10 C9 127.2(3) . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 S2 111.1(2) . . ?
C12 C11 S2 127.4(2) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 C6 121.6(2) . . ?
C14 C13 C6 118.0(2) . . ?
O2 C14 N2 119.3(2) . . ?
O2 C14 C13 124.1(2) . . ?
N2 C14 C13 116.5(2) . . ?
N1 C15 C16 110.68(19) . . ?
N1 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 112.1(2) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 112.3(2) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 113.3(2) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 113.1(2) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 112.1(3) . . ?
N2 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 111.9(5) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 114.5(5) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 115.0(4) . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 115.7(10) . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C21' C22' 110.5(8) . . ?
N2 C21' H21C 109.6 . . ?
C22' C21' H21C 109.6 . . ?
N2 C21' H21D 109.6 . . ?
C22' C21' H21D 109.6 . . ?
H21C C21' H21D 108.1 . . ?
C23' C22' C21' 114.1(18) . . ?
C23' C22' H22C 108.7 . . ?
C21' C22' H22C 108.7 . . ?
C23' C22' H22D 108.7 . . ?
C21' C22' H22D 108.7 . . ?
H22C C22' H22D 107.6 . . ?
C24' C23' C22' 117(2) . . ?
C24' C23' H23C 108.1 . . ?
C22' C23' H23C 108.1 . . ?
C24' C23' H23D 108.1 . . ?
C22' C23' H23D 108.1 . . ?
H23C C23' H23D 107.3 . . ?
C23' C24' C25' 123(3) . . ?
C23' C24' H24C 106.6 . . ?
C25' C24' H24C 106.6 . . ?
C23' C24' H24D 106.6 . . ?
C25' C24' H24D 106.6 . . ?
H24C C24' H24D 106.5 . . ?
C26' C25' C24' 113(4) . . ?
C26' C25' H25C 108.9 . . ?
C24' C25' H25C 108.9 . . ?
C26' C25' H25D 108.9 . . ?
C24' C25' H25D 108.9 . . ?
H25C C25' H25D 107.7 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 O3 H3 103(4) . . ?

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 S1 C1 C2 -0.9(2) . . . . ?
C4 S1 C1 Br1 179.86(17) . . . . ?
S1 C1 C2 C3 0.8(3) . . . . ?
Br1 C1 C2 C3 -179.96(19) . . . . ?
C7 N1 C3 C4 0.5(3) . . . . ?
C15 N1 C3 C4 -176.4(2) . . . . ?
C7 N1 C3 C2 -178.0(2) . . . . ?
C15 N1 C3 C2 5.1(4) . . . . ?
C1 C2 C3 N1 178.2(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
N1 C3 C4 C5 -1.8(4) . . . . ?
C2 C3 C4 C5 176.9(2) . . . . ?
N1 C3 C4 S1 -178.98(17) . . . . ?
C2 C3 C4 S1 -0.3(3) . . . . ?
C1 S1 C4 C3 0.6(2) . . . . ?
C1 S1 C4 C5 -176.3(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
S1 C4 C5 C6 177.5(2) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C4 C5 C6 C13 -179.4(2) . . . . ?
C3 N1 C7 O1 -178.2(2) . . . . ?
C15 N1 C7 O1 -1.3(3) . . . . ?
C3 N1 C7 C6 1.6(3) . . . . ?
C15 N1 C7 C6 178.6(2) . . . . ?
C5 C6 C7 O1 177.3(2) . . . . ?
C13 C6 C7 O1 -1.9(4) . . . . ?
C5 C6 C7 N1 -2.5(3) . . . . ?
C13 C6 C7 N1 178.2(2) . . . . ?
C11 S2 C8 C9 -0.1(2) . . . . ?
C11 S2 C8 Br2 179.83(18) . . . . ?
S2 C8 C9 C10 -0.3(3) . . . . ?
Br2 C8 C9 C10 179.9(2) . . . . ?
C14 N2 C10 C11 -1.0(4) . . . . ?
C21' N2 C10 C11 -178.5(2) . . . . ?
C21 N2 C10 C11 -178.5(2) . . . . ?
C14 N2 C10 C9 179.6(3) . . . . ?
C21' N2 C10 C9 2.2(4) . . . . ?
C21 N2 C10 C9 2.2(4) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C8 C9 C10 N2 179.9(3) . . . . ?
N2 C10 C11 C12 -0.7(4) . . . . ?
C9 C10 C11 C12 178.8(2) . . . . ?
N2 C10 C11 S2 180.0(2) . . . . ?
C9 C10 C11 S2 -0.6(3) . . . . ?
C8 S2 C11 C10 0.4(2) . . . . ?
C8 S2 C11 C12 -178.9(3) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
S2 C11 C12 C13 -179.6(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C11 C12 C13 C6 179.1(2) . . . . ?
C5 C6 C13 C12 -141.8(3) . . . . ?
C7 C6 C13 C12 37.4(3) . . . . ?
C5 C6 C13 C14 37.3(3) . . . . ?
C7 C6 C13 C14 -143.5(2) . . . . ?
C10 N2 C14 O2 -179.1(2) . . . . ?
C21' N2 C14 O2 -1.6(4) . . . . ?
C21 N2 C14 O2 -1.6(4) . . . . ?
C10 N2 C14 C13 2.1(4) . . . . ?
C21' N2 C14 C13 179.5(2) . . . . ?
C21 N2 C14 C13 179.5(2) . . . . ?
C12 C13 C14 O2 179.6(3) . . . . ?
C6 C13 C14 O2 0.6(4) . . . . ?
C12 C13 C14 N2 -1.6(4) . . . . ?
C6 C13 C14 N2 179.3(2) . . . . ?
C3 N1 C15 C16 87.4(3) . . . . ?
C7 N1 C15 C16 -89.7(3) . . . . ?
N1 C15 C16 C17 178.5(2) . . . . ?
C15 C16 C17 C18 176.3(2) . . . . ?
C16 C17 C18 C19 -177.6(2) . . . . ?
C17 C18 C19 C20 -178.9(3) . . . . ?
C10 N2 C21 C22 81.6(4) . . . . ?
C14 N2 C21 C22 -95.9(4) . . . . ?
N2 C21 C22 C23 -175.5(4) . . . . ?
C21 C22 C23 C24 -74.5(7) . . . . ?
C22 C23 C24 C25 169.2(5) . . . . ?
C23 C24 C25 C26 58.5(11) . . . . ?
C10 N2 C21' C22' 100.7(9) . . . . ?
C14 N2 C21' C22' -76.8(9) . . . . ?
N2 C21' C22' C23' 164.6(14) . . . . ?
C21' C22' C23' C24' 59(3) . . . . ?
C22' C23' C24' C25' -174(2) . . . . ?
C23' C24' C25' C26' -69(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
O3 H3 O1 0.97(3) 1.75(3) 2.710(4) 173(6) .

_refine_diff_density_max         1.908
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.078

