# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_nhhcm_t5cl_0m
_database_code_depnum_ccdc_archive 'CCDC 2057341'
loop_
_audit_author_name
_audit_author_address
'Huong nguyen'
;Vietnam National University
Vietnam
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C15 H6 Cl2 N2 O2)'
_chemical_formula_sum            'C H2 Cl N4 O3'
_chemical_formula_weight         153.52
_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'
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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.6414(2)
_cell_length_b                   32.4145(13)
_cell_length_c                   6.7458(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.556(2)
_cell_angle_gamma                90
_cell_volume                     1222.85(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    0(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9836
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.257
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_temperature      0.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2278
_reflns_number_total             3004
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00F(H00F), C00H(H00H), C00K(H00K), C00L(H00L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl01 Cl 0.35231(10) 0.51734(2) 1.27489(7) 0.01975(14) Uani 1 1 d . . . . .
Cl02 Cl 0.73877(10) 0.74573(2) -0.07290(8) 0.02197(14) Uani 1 1 d . . . . .
O003 O 0.7631(3) 0.65680(5) 0.6066(2) 0.0194(3) Uani 1 1 d . . . . .
O004 O -0.1272(3) 0.56480(5) 0.5056(2) 0.0206(3) Uani 1 1 d . . . . .
N005 N 0.1213(3) 0.62540(5) 0.2721(2) 0.0151(4) Uani 1 1 d . . . . .
N006 N 0.4152(3) 0.61945(5) 0.5605(2) 0.0133(4) Uani 1 1 d . . . . .
C007 C 0.2729(4) 0.65374(6) 0.1961(3) 0.0145(4) Uani 1 1 d . . . . .
C008 C 0.6421(4) 0.69351(6) 0.2189(3) 0.0155(4) Uani 1 1 d . . . . .
H008 H 0.792595 0.701272 0.289120 0.019 Uiso 1 1 calc R . . . .
C009 C 0.4958(4) 0.66522(6) 0.3016(3) 0.0137(4) Uani 1 1 d . . . . .
C00A C 0.5634(4) 0.70992(6) 0.0329(3) 0.0162(4) Uani 1 1 d . . . . .
C00B C 0.1985(4) 0.54801(6) 0.9090(3) 0.0163(4) Uani 1 1 d . . . . .
H00B H 0.057897 0.532019 0.911834 0.020 Uiso 1 1 calc R . . . .
C00C C 0.2293(4) 0.57293(6) 0.7469(3) 0.0150(4) Uani 1 1 d . . . . .
C00D C 0.5775(4) 0.64785(6) 0.5015(3) 0.0148(4) Uani 1 1 d . . . . .
C00E C 0.4347(4) 0.59644(6) 0.7429(3) 0.0136(4) Uani 1 1 d . . . . .
C00F C 0.3434(4) 0.69897(6) -0.0727(3) 0.0174(5) Uani 1 1 d . . . . .
H00F H 0.293034 0.710714 -0.200313 0.021 Uiso 1 1 calc R . . . .
C00G C 0.3828(4) 0.54762(6) 1.0662(3) 0.0157(4) Uani 1 1 d . . . . .
C00H C 0.6189(4) 0.59578(6) 0.8997(3) 0.0157(4) Uani 1 1 d . . . . .
H00H H 0.759648 0.611723 0.896500 0.019 Uiso 1 1 calc R . . . .
C00I C 0.0675(4) 0.57968(6) 0.5599(3) 0.0148(4) Uani 1 1 d . . . . .
C00J C 0.1971(4) 0.61040(6) 0.4442(3) 0.0141(4) Uani 1 1 d . . . . .
C00K C 0.1994(4) 0.67112(6) 0.0084(3) 0.0172(5) Uani 1 1 d . . . . .
H00K H 0.049331 0.663657 -0.063516 0.021 Uiso 1 1 calc R . . . .
C00L C 0.5897(4) 0.57081(6) 1.0625(3) 0.0163(4) Uani 1 1 d . . . . .
H00L H 0.712982 0.569561 1.172725 0.020 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
Cl01 C00G 1.743(2) . ?
Cl02 C00A 1.738(2) . ?
O003 C00D 1.219(2) . ?
O004 C00I 1.212(2) . ?
N005 C007 1.398(3) . ?
N005 C00J 1.279(3) . ?
N006 C00D 1.393(3) . ?
N006 C00E 1.431(2) . ?
N006 C00J 1.401(2) . ?
C007 C009 1.411(3) . ?
C007 C00K 1.398(3) . ?
C008 H008 0.9500 . ?
C008 C009 1.398(3) . ?
C008 C00A 1.381(3) . ?
C009 C00D 1.478(3) . ?
C00A C00F 1.393(3) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.388(3) . ?
C00B C00G 1.384(3) . ?
C00C C00E 1.390(3) . ?
C00C C00I 1.473(3) . ?
C00E C00H 1.382(3) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.375(3) . ?
C00G C00L 1.392(3) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.391(3) . ?
C00I C00J 1.512(3) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?

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
C00J N005 C007 115.78(18) . . ?
C00D N006 C00E 127.68(17) . . ?
C00D N006 C00J 122.73(17) . . ?
C00J N006 C00E 109.56(16) . . ?
N005 C007 C009 122.42(18) . . ?
N005 C007 C00K 118.31(19) . . ?
C00K C007 C009 119.3(2) . . ?
C009 C008 H008 120.7 . . ?
C00A C008 H008 120.7 . . ?
C00A C008 C009 118.6(2) . . ?
C007 C009 C00D 120.67(19) . . ?
C008 C009 C007 120.37(19) . . ?
C008 C009 C00D 118.96(19) . . ?
C008 C00A Cl02 119.86(17) . . ?
C008 C00A C00F 121.6(2) . . ?
C00F C00A Cl02 118.49(16) . . ?
C00C C00B H00B 121.6 . . ?
C00G C00B H00B 121.6 . . ?
C00G C00B C00C 116.7(2) . . ?
C00B C00C C00E 121.68(18) . . ?
C00B C00C C00I 129.3(2) . . ?
C00E C00C C00I 109.04(17) . . ?
O003 C00D N006 122.50(18) . . ?
O003 C00D C009 125.5(2) . . ?
N006 C00D C009 111.99(17) . . ?
C00C C00E N006 109.43(17) . . ?
C00H C00E N006 129.14(19) . . ?
C00H C00E C00C 121.43(19) . . ?
C00A C00F H00F 120.1 . . ?
C00K C00F C00A 119.81(19) . . ?
C00K C00F H00F 120.1 . . ?
C00B C00G Cl01 118.70(17) . . ?
C00B C00G C00L 121.89(19) . . ?
C00L C00G Cl01 119.41(15) . . ?
C00E C00H H00H 121.4 . . ?
C00E C00H C00L 117.2(2) . . ?
C00L C00H H00H 121.4 . . ?
O004 C00I C00C 129.4(2) . . ?
O004 C00I C00J 125.93(18) . . ?
C00C C00I C00J 104.64(17) . . ?
N005 C00J N006 126.4(2) . . ?
N005 C00J C00I 126.31(19) . . ?
N006 C00J C00I 107.32(16) . . ?
C007 C00K H00K 119.9 . . ?
C00F C00K C007 120.3(2) . . ?
C00F C00K H00K 119.9 . . ?
C00G C00L H00L 119.5 . . ?
C00H C00L C00G 121.03(19) . . ?
C00H C00L H00L 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_L5_test_a
_database_code_depnum_ccdc_archive 'CCDC 2057342'
loop_
_audit_author_name
_audit_author_address
'Huong nguyen'
;Vietnam National University
Vietnam
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         '2(C20 H13 Br N2 O)'
_chemical_formula_sum            'C40 H26 Br2 N4 O2'
_chemical_formula_weight         754.48
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
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'
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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.0685(4)
_cell_length_b                   14.1345(4)
_cell_length_c                   18.6642(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.688(2)
_cell_angle_gamma                90
_cell_volume                     3168.10(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9827
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.90
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5817
_exptl_crystal_F_000             1518.3487
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            96733
_diffrn_reflns_theta_full        28.3516
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      0.0
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_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              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6176
_reflns_number_total             7882
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.5308
_refine_diff_density_min         -0.6436
_refine_diff_density_rms         0.1155
_refine_ls_d_res_high            0.7483
_refine_ls_d_res_low             7.0672
_refine_ls_goodness_of_fit_ref   1.0404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.0404
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+2.2905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0690
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Br1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00O(H00O), C00N(H00N), C00H(H00H), C018(H018), C017(H017),
 C01B(H01B), C01A(H01A), C014(H014), C00Y(H00Y), C00T(H00T), C00Q(H00Q),
 C00S(H00S), C011(H011), C00W(H00W), C00D(H00D), C00A(H00A), C00Z(H00Z),
 C015(H015), C01C(H01C), C016(H016), C00K(H00K), C013(H013), C00X(H00X),
 C00V(H00V), C019(H019)
;
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
Br01 Br 1.223066(17) -0.128264(13) 0.421148(11) 0.02556(6) Uani 1.000000 .
Br02 Br 0.536784(18) 0.633607(13) 0.113690(12) 0.03119(6) Uani 1.000000 .
O003 O 0.59203(11) 0.17787(10) 0.08831(8) 0.0245(3) Uani 1.000000 .
O004 O 1.22243(12) 0.31306(10) 0.48832(8) 0.0286(3) Uani 1.000000 .
N005 N 0.94839(12) 0.40334(11) 0.36055(8) 0.0182(3) Uani 1.000000 .
N006 N 0.43578(12) 0.21424(10) 0.14249(8) 0.0165(3) Uani 1.000000 .
N007 N 1.06524(12) 0.28146(10) 0.41306(8) 0.0173(3) Uani 1.000000 .
N008 N 0.30461(13) 0.09895(11) 0.17152(8) 0.0196(3) Uani 1.000000 .
C009 C 0.50456(16) 0.50280(12) 0.12210(11) 0.0205(4) Uani 1.000000 .
C00A C 0.43102(15) 0.45967(13) 0.07069(10) 0.0201(4) Uani 1.000000 .
C00B C 0.46029(14) 0.31421(12) 0.13538(10) 0.0165(4) Uani 1.000000 .
C00C C 1.16675(15) -0.00234(12) 0.41628(11) 0.0197(4) Uani 1.000000 .
C00D C 0.40872(15) 0.36375(13) 0.07761(10) 0.0188(4) Uani 1.000000 .
C00E C 0.97086(14) 0.31475(12) 0.37088(9) 0.0160(4) Uani 1.000000 .
C00F C 1.01991(15) 0.46979(13) 0.39515(10) 0.0174(4) Uani 1.000000 .
C00G C 1.11273(15) 0.44337(13) 0.44207(10) 0.0175(4) Uani 1.000000 .
C00H C 1.13489(15) 0.03836(13) 0.47842(10) 0.0215(4) Uani 1.000000 .
C00I C 0.33819(14) 0.18546(13) 0.17014(9) 0.0167(4) Uani 1.000000 .
C00J C 0.37055(15) 0.03012(13) 0.14280(10) 0.0182(4) Uani 1.000000 .
C00K C 0.16510(15) 0.27932(13) 0.15794(10) 0.0204(4) Uani 1.000000 .
C00L C 1.09661(15) 0.18257(12) 0.41282(10) 0.0173(4) Uani 1.000000 .
C00M C 1.14059(15) 0.34342(13) 0.45190(10) 0.0193(4) Uani 1.000000 .
C00N C 1.09915(16) 0.13140(13) 0.47631(10) 0.0211(4) Uani 1.000000 .
C00O C 1.12750(15) 0.14102(13) 0.35064(10) 0.0200(4) Uani 1.000000 .
C00P C 0.26735(15) 0.26183(12) 0.19666(10) 0.0175(4) Uani 1.000000 .
C00Q C 1.06679(16) 0.63330(13) 0.41654(11) 0.0244(4) Uani 1.000000 .
C00R C 0.88945(14) 0.24476(12) 0.33751(10) 0.0170(4) Uani 1.000000 .
C00S C 0.99721(16) 0.56587(13) 0.38283(11) 0.0219(4) Uani 1.000000 .
C00T C 1.15869(16) 0.60718(14) 0.46411(11) 0.0231(4) Uani 1.000000 .
C00U C 1.16189(16) 0.04705(13) 0.35181(10) 0.0217(4) Uani 1.000000 .
C00V C 0.39614(17) -0.13376(13) 0.11282(11) 0.0250(4) Uani 1.000000 .
C00W C 0.53444(15) 0.35777(13) 0.18619(10) 0.0198(4) Uani 1.000000 .
C00X C 0.49731(17) -0.11199(13) 0.08604(11) 0.0251(4) Uani 1.000000 .
C00Y C 1.18102(16) 0.51278(13) 0.47691(10) 0.0207(4) Uani 1.000000 .
C00Z C 0.30054(16) 0.31592(13) 0.25737(10) 0.0215(4) Uani 1.000000 .
C010 C 0.50825(15) 0.14989(13) 0.11334(10) 0.0182(4) Uani 1.000000 .
C011 C 0.55685(16) 0.45342(13) 0.17985(10) 0.0217(4) Uani 1.000000 .
C012 C 0.47137(15) 0.05186(13) 0.11560(10) 0.0176(4) Uani 1.000000 .
C013 C 0.53498(16) -0.01995(13) 0.08735(10) 0.0221(4) Uani 1.000000 .
C014 C 0.85081(16) 0.25464(14) 0.26534(10) 0.0229(4) Uani 1.000000 .
C015 C 0.23245(17) 0.38764(14) 0.27829(11) 0.0247(4) Uani 1.000000 .
C016 C 0.09794(16) 0.35242(14) 0.17846(11) 0.0252(4) Uani 1.000000 .
C017 C 0.76222(17) 0.11540(14) 0.34696(12) 0.0289(5) Uani 1.000000 .
C018 C 0.84464(16) 0.17482(14) 0.37847(11) 0.0237(4) Uani 1.000000 .
C019 C 0.33330(16) -0.06424(13) 0.14115(11) 0.0226(4) Uani 1.000000 .
C01A C 0.76915(17) 0.19407(15) 0.23399(11) 0.0268(4) Uani 1.000000 .
C01B C 0.72487(17) 0.12507(14) 0.27483(12) 0.0283(4) Uani 1.000000 .
C01C C 0.13155(17) 0.40669(14) 0.23838(11) 0.0250(4) Uani 1.000000 .
H00U H 1.18168(16) 0.01725(13) 0.30927(10) 0.0260(5) Uiso 1.000000 R
H00O H 1.12521(15) 0.17656(13) 0.30731(10) 0.0240(4) Uiso 1.000000 R
H00N H 1.07632(16) 0.16024(13) 0.51841(10) 0.0253(5) Uiso 1.000000 R
H00H H 1.13750(15) 0.00301(13) 0.52185(10) 0.0258(5) Uiso 1.000000 R
H018 H 0.87045(16) 0.16777(14) 0.42794(11) 0.0284(5) Uiso 1.000000 R
H017 H 0.73132(17) 0.06790(14) 0.37501(12) 0.0347(5) Uiso 1.000000 R
H01B H 0.66860(17) 0.08408(14) 0.25343(12) 0.0339(5) Uiso 1.000000 R
H01A H 0.74386(17) 0.20025(15) 0.18437(11) 0.0321(5) Uiso 1.000000 R
H014 H 0.88025(16) 0.30291(14) 0.23730(10) 0.0274(5) Uiso 1.000000 R
H00Y H 1.24293(16) 0.49474(13) 0.50948(10) 0.0249(5) Uiso 1.000000 R
H00T H 1.20541(16) 0.65431(14) 0.48744(11) 0.0278(5) Uiso 1.000000 R
H00Q H 1.05208(16) 0.69843(13) 0.40733(11) 0.0292(5) Uiso 1.000000 R
H00S H 0.93425(16) 0.58456(13) 0.35142(11) 0.0263(5) Uiso 1.000000 R
H011 H 0.60718(16) 0.48447(13) 0.21452(10) 0.0260(5) Uiso 1.000000 R
H00W H 0.56984(15) 0.32235(13) 0.22523(10) 0.0238(5) Uiso 1.000000 R
H00D H 0.35850(15) 0.33260(13) 0.04293(10) 0.0226(4) Uiso 1.000000 R
H00A H 0.39633(15) 0.49494(13) 0.03132(10) 0.0241(5) Uiso 1.000000 R
H00Z H 0.36990(16) 0.30364(13) 0.28445(10) 0.0257(5) Uiso 1.000000 R
H015 H 0.25482(17) 0.42393(14) 0.32008(11) 0.0297(5) Uiso 1.000000 R
H01C H 0.08577(17) 0.45684(14) 0.25219(11) 0.0300(5) Uiso 1.000000 R
H016 H 0.02878(16) 0.36513(14) 0.15127(11) 0.0303(5) Uiso 1.000000 R
H00K H 0.14104(15) 0.24129(13) 0.11739(10) 0.0245(5) Uiso 1.000000 R
H013 H 0.60371(16) -0.00503(13) 0.06924(10) 0.0266(5) Uiso 1.000000 R
H00X H 0.54004(17) -0.16066(13) 0.06694(11) 0.0302(5) Uiso 1.000000 R
H00V H 0.37039(17) -0.19731(13) 0.11146(11) 0.0300(5) Uiso 1.000000 R
H019 H 0.26501(16) -0.08000(13) 0.15953(11) 0.0272(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
_geom_bond_publ_flag
Br01 C00C 1.9042(18) . ?
Br02 C009 1.8990(18) . ?
O003 C010 1.221(2) . ?
O004 C00M 1.220(2) . ?
N005 C00E 1.292(2) . ?
N005 C00F 1.391(2) . ?
N006 C00B 1.453(2) . ?
N006 C00I 1.393(2) . ?
N006 C010 1.408(2) . ?
N007 C00E 1.400(2) . ?
N007 C00L 1.448(2) . ?
N007 C00M 1.410(2) . ?
N008 C00I 1.289(2) . ?
N008 C00J 1.397(2) . ?
C009 C00A 1.382(3) . ?
C009 C011 1.383(3) . ?
C00A C00D 1.391(3) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.381(3) . ?
C00B C00W 1.382(3) . ?
C00C C00H 1.383(3) . ?
C00C C00U 1.387(3) . ?
C00D H00D 0.9500 . ?
C00E C00R 1.487(2) . ?
C00F C00G 1.402(3) . ?
C00F C00S 1.400(3) . ?
C00G C00M 1.460(3) . ?
C00G C00Y 1.399(3) . ?
C00H C00N 1.383(3) . ?
C00H H00H 0.9500 . ?
C00I C00P 1.492(2) . ?
C00J C012 1.398(3) . ?
C00J C019 1.407(3) . ?
C00K C00P 1.389(3) . ?
C00K C016 1.390(3) . ?
C00K H00K 0.9500 . ?
C00L C00N 1.386(3) . ?
C00L C00O 1.384(3) . ?
C00N H00N 0.9500 . ?
C00O C00U 1.391(3) . ?
C00O H00O 0.9500 . ?
C00P C00Z 1.392(3) . ?
C00Q C00S 1.380(3) . ?
C00Q C00T 1.400(3) . ?
C00Q H00Q 0.9500 . ?
C00R C014 1.388(3) . ?
C00R C018 1.391(3) . ?
C00S H00S 0.9500 . ?
C00T C00Y 1.377(3) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C00X 1.399(3) . ?
C00V C019 1.378(3) . ?
C00V H00V 0.9500 . ?
C00W C011 1.386(3) . ?
C00W H00W 0.9500 . ?
C00X C013 1.377(3) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z C015 1.385(3) . ?
C00Z H00Z 0.9500 . ?
C010 C012 1.457(2) . ?
C011 H011 0.9500 . ?
C012 C013 1.406(3) . ?
C013 H013 0.9500 . ?
C014 C01A 1.390(3) . ?
C014 H014 0.9500 . ?
C015 C01C 1.389(3) . ?
C015 H015 0.9500 . ?
C016 C01C 1.383(3) . ?
C016 H016 0.9500 . ?
C017 C018 1.387(3) . ?
C017 C01B 1.383(3) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A C01B 1.378(3) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?

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
C00F N005 C00E 118.29(16) . . ?
C00I N006 C00B 120.36(14) . . ?
C010 N006 C00B 116.95(14) . . ?
C010 N006 C00I 122.35(15) . . ?
C00L N007 C00E 121.38(15) . . ?
C00M N007 C00E 121.84(15) . . ?
C00M N007 C00L 116.46(15) . . ?
C00J N008 C00I 117.43(16) . . ?
C00A C009 Br02 119.64(14) . . ?
C011 C009 Br02 118.32(14) . . ?
C011 C009 C00A 122.04(17) . . ?
C00D C00A C009 118.83(17) . . ?
H00A C00A C009 120.59(11) . . ?
H00A C00A C00D 120.59(11) . . ?
C00D C00B N006 118.98(16) . . ?
C00W C00B N006 119.63(16) . . ?
C00W C00B C00D 121.38(17) . . ?
C00H C00C Br01 118.45(14) . . ?
C00U C00C Br01 119.73(14) . . ?
C00U C00C C00H 121.78(17) . . ?
C00B C00D C00A 119.37(17) . . ?
H00D C00D C00A 120.32(11) . . ?
H00D C00D C00B 120.32(10) . . ?
N007 C00E N005 123.83(16) . . ?
C00R C00E N005 117.53(16) . . ?
C00R C00E N007 118.62(15) . . ?
C00G C00F N005 122.06(16) . . ?
C00S C00F N005 118.46(17) . . ?
C00S C00F C00G 119.48(17) . . ?
C00M C00G C00F 119.74(16) . . ?
C00Y C00G C00F 120.05(17) . . ?
C00Y C00G C00M 120.16(17) . . ?
C00N C00H C00C 118.91(17) . . ?
H00H C00H C00C 120.54(11) . . ?
H00H C00H C00N 120.54(11) . . ?
N008 C00I N006 124.30(16) . . ?
C00P C00I N006 116.44(15) . . ?
C00P C00I N008 119.21(16) . . ?
C012 C00J N008 122.38(16) . . ?
C019 C00J N008 118.40(17) . . ?
C019 C00J C012 119.22(17) . . ?
C016 C00K C00P 120.07(18) . . ?
H00K C00K C00P 119.96(11) . . ?
H00K C00K C016 119.96(12) . . ?
C00N C00L N007 118.98(16) . . ?
C00O C00L N007 120.28(16) . . ?
C00O C00L C00N 120.69(17) . . ?
N007 C00M O004 120.87(17) . . ?
C00G C00M O004 125.05(17) . . ?
C00G C00M N007 114.06(16) . . ?
C00L C00N C00H 120.05(17) . . ?
H00N C00N C00H 119.97(11) . . ?
H00N C00N C00L 119.97(11) . . ?
C00U C00O C00L 119.77(17) . . ?
H00O C00O C00L 120.11(11) . . ?
H00O C00O C00U 120.11(11) . . ?
C00K C00P C00I 117.71(16) . . ?
C00Z C00P C00I 122.63(16) . . ?
C00Z C00P C00K 119.65(17) . . ?
C00T C00Q C00S 121.01(18) . . ?
H00Q C00Q C00S 119.50(12) . . ?
H00Q C00Q C00T 119.50(11) . . ?
C014 C00R C00E 118.95(16) . . ?
C018 C00R C00E 121.27(17) . . ?
C018 C00R C014 119.55(17) . . ?
C00Q C00S C00F 119.65(18) . . ?
H00S C00S C00F 120.18(11) . . ?
H00S C00S C00Q 120.18(11) . . ?
C00Y C00T C00Q 119.64(18) . . ?
H00T C00T C00Q 120.18(11) . . ?
H00T C00T C00Y 120.18(11) . . ?
C00O C00U C00C 118.75(17) . . ?
H00U C00U C00C 120.62(11) . . ?
H00U C00U C00O 120.62(11) . . ?
C019 C00V C00X 120.88(18) . . ?
H00V C00V C00X 119.56(11) . . ?
H00V C00V C019 119.56(12) . . ?
C011 C00W C00B 119.63(18) . . ?
H00W C00W C00B 120.19(11) . . ?
H00W C00W C011 120.19(11) . . ?
C013 C00X C00V 119.97(18) . . ?
H00X C00X C00V 120.01(11) . . ?
H00X C00X C013 120.01(12) . . ?
C00T C00Y C00G 120.16(18) . . ?
H00Y C00Y C00G 119.92(11) . . ?
H00Y C00Y C00T 119.92(11) . . ?
C015 C00Z C00P 120.02(18) . . ?
H00Z C00Z C00P 119.99(11) . . ?
H00Z C00Z C015 119.99(12) . . ?
N006 C010 O003 120.55(17) . . ?
C012 C010 O003 125.87(17) . . ?
C012 C010 N006 113.57(15) . . ?
C00W C011 C009 118.75(17) . . ?
H011 C011 C009 120.62(11) . . ?
H011 C011 C00W 120.62(11) . . ?
C010 C012 C00J 119.92(16) . . ?
C013 C012 C00J 120.29(17) . . ?
C013 C012 C010 119.72(17) . . ?
C012 C013 C00X 119.80(18) . . ?
H013 C013 C00X 120.10(12) . . ?
H013 C013 C012 120.10(11) . . ?
C01A C014 C00R 120.16(18) . . ?
H014 C014 C00R 119.92(11) . . ?
H014 C014 C01A 119.92(12) . . ?
C01C C015 C00Z 120.23(18) . . ?
H015 C015 C00Z 119.88(12) . . ?
H015 C015 C01C 119.88(11) . . ?
C01C C016 C00K 120.17(19) . . ?
H016 C016 C00K 119.92(12) . . ?
H016 C016 C01C 119.92(12) . . ?
C01B C017 C018 120.23(19) . . ?
H017 C017 C018 119.88(12) . . ?
H017 C017 C01B 119.88(12) . . ?
C017 C018 C00R 119.90(19) . . ?
H018 C018 C00R 120.05(11) . . ?
H018 C018 C017 120.05(12) . . ?
C00V C019 C00J 119.83(18) . . ?
H019 C019 C00J 120.08(11) . . ?
H019 C019 C00V 120.08(12) . . ?
C01B C01A C014 120.05(19) . . ?
H01A C01A C014 119.97(12) . . ?
H01A C01A C01B 119.97(12) . . ?
C01A C01B C017 120.09(19) . . ?
H01B C01B C017 119.95(12) . . ?
H01B C01B C01A 119.95(12) . . ?
C016 C01C C015 119.82(18) . . ?
H01C C01C C015 120.09(11) . . ?
H01C C01C C016 120.09(12) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
