# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jt1_a
_database_code_depnum_ccdc_archive 'CCDC 1914998'
loop_
_audit_author_name
_audit_author_address
Peng
;Beijing Institute of Tech
China
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Br2 N2 O6'
_chemical_formula_weight         620.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   6.1484(3)
_cell_length_b                   10.5215(7)
_cell_length_c                   11.0081(9)
_cell_angle_alpha                67.308(7)
_cell_angle_beta                 75.384(6)
_cell_angle_gamma                85.216(5)
_cell_volume                     635.66(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2568
_cell_measurement_theta_min      4.4770
_cell_measurement_theta_max      70.1360

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.424
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4603
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.484
_diffrn_reflns_theta_max         70.388
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2366
_reflns_number_gt                1916
_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 FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1158P)²+0.3840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0037(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2366
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_restrained_S_all      0.779
_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
Br1 Br 0.79519(7) 0.91183(4) -0.02845(4) 0.0846(3) Uani 1 1 d . . . . .
N1 N 0.2353(4) 0.4793(2) 0.2135(2) 0.0536(6) Uani 1 1 d . . . . .
O1 O -0.016(2) 0.3072(9) 0.2439(10) 0.081(3) Uani 0.516(5) 1 d . . P A 1
O1' O -0.0839(18) 0.3554(10) 0.2653(9) 0.081(3) Uani 0.516(5) 1 d . . P A 2
C1 C 0.0698(6) 0.4251(4) 0.1790(3) 0.0629(8) Uani 1 1 d . . . . .
C2 C 0.0716(5) 0.5133(3) 0.0334(3) 0.0487(6) Uani 1 1 d . . . . .
O2 O 0.3967(6) 0.4966(3) 0.3715(3) 0.0842(8) Uani 1 1 d . . . . .
C3 C 0.2446(5) 0.6190(3) -0.0081(3) 0.0475(6) Uani 1 1 d . . . . .
O3 O 0.2248(4) 0.3004(2) 0.4096(2) 0.0622(6) Uani 1 1 d . . . . .
C4 C 0.3346(6) 0.7307(4) -0.1277(3) 0.0657(8) Uani 1 1 d . . . . .
H4 H 0.2823 0.7476 -0.2047 0.079 Uiso 1 1 calc R U . . .
C6 C 0.5760(5) 0.7913(3) -0.0206(3) 0.0571(7) Uani 1 1 d . . . . .
C5 C 0.4971(7) 0.8149(4) -0.1335(3) 0.0709(9) Uani 1 1 d . . . . .
H5 H 0.5545 0.8883 -0.2139 0.085 Uiso 1 1 calc R U . . .
C7 C 0.4983(5) 0.6822(3) 0.0996(3) 0.0565(7) Uani 1 1 d . . . . .
H7 H 0.5543 0.6661 0.1751 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3345(5) 0.5979(3) 0.1039(3) 0.0474(6) Uani 1 1 d . . . . .
C9 C 0.2956(6) 0.4282(3) 0.3397(3) 0.0579(7) Uani 1 1 d . . . . .
C10 C 0.2458(5) 0.2296(3) 0.5518(3) 0.0581(7) Uani 1 1 d . . . . .
C11 C 0.4904(7) 0.2184(4) 0.5571(4) 0.0769(10) Uani 1 1 d . . . . .
H11A H 0.5735 0.1793 0.4939 0.115 Uiso 1 1 calc R U . . .
H11B H 0.5027 0.1604 0.6471 0.115 Uiso 1 1 calc R U . . .
H11C H 0.5504 0.3084 0.5339 0.115 Uiso 1 1 calc R U . . .
C12 C 0.1134(8) 0.3061(5) 0.6366(4) 0.0843(12) Uani 1 1 d . . . . .
H12A H 0.1866 0.3927 0.6115 0.126 Uiso 1 1 calc R U . . .
H12B H 0.1046 0.2521 0.7307 0.126 Uiso 1 1 calc R U . . .
H12C H -0.0355 0.3220 0.6217 0.126 Uiso 1 1 calc R U . . .
C13 C 0.1410(8) 0.0895(4) 0.5902(4) 0.0878(12) Uani 1 1 d . . . . .
H13A H -0.0134 0.1006 0.5850 0.132 Uiso 1 1 calc R U . . .
H13B H 0.1489 0.0320 0.6811 0.132 Uiso 1 1 calc R U . . .
H13C H 0.2212 0.0475 0.5288 0.132 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
Br1 C6 1.891(3) . ?
N1 C1 1.401(4) . ?
N1 C8 1.407(4) . ?
N1 C9 1.416(3) . ?
O1 C1 1.250(10) . ?
O1' C1 1.207(11) . ?
C1 C2 1.508(4) . ?
C2 C2 1.387(6) 2_565 ?
C2 C3 1.461(4) . ?
O2 C9 1.187(4) . ?
C3 C4 1.402(4) . ?
C3 C8 1.410(3) . ?
O3 C9 1.311(4) . ?
O3 C10 1.486(3) . ?
C4 C5 1.363(5) . ?
C4 H4 0.9300 . ?
C6 C5 1.374(5) . ?
C6 C7 1.377(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9300 . ?
C10 C12 1.506(5) . ?
C10 C11 1.513(5) . ?
C10 C13 1.519(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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 N1 C8 110.0(2) . . ?
C1 N1 C9 126.8(3) . . ?
C8 N1 C9 123.2(2) . . ?
O1' C1 N1 121.0(5) . . ?
O1 C1 N1 124.6(5) . . ?
O1' C1 C2 127.5(6) . . ?
O1 C1 C2 126.0(5) . . ?
N1 C1 C2 106.9(2) . . ?
C2 C2 C3 132.9(3) 2_565 . ?
C2 C2 C1 121.9(3) 2_565 . ?
C3 C2 C1 105.2(2) . . ?
C4 C3 C8 116.2(3) . . ?
C4 C3 C2 135.6(3) . . ?
C8 C3 C2 108.2(2) . . ?
C9 O3 C10 120.3(2) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 Br1 119.6(2) . . ?
C7 C6 Br1 118.6(2) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C8 C7 C6 117.5(3) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C7 C8 N1 127.5(2) . . ?
C7 C8 C3 123.0(3) . . ?
N1 C8 C3 109.5(2) . . ?
O2 C9 O3 127.7(3) . . ?
O2 C9 N1 121.9(3) . . ?
O3 C9 N1 110.4(2) . . ?
O3 C10 C12 109.4(3) . . ?
O3 C10 C11 110.5(3) . . ?
C12 C10 C11 111.5(3) . . ?
O3 C10 C13 101.5(3) . . ?
C12 C10 C13 111.7(3) . . ?
C11 C10 C13 111.7(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.055



