# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_bak
_database_code_depnum_ccdc_archive 'CCDC 2219950'
loop_
_audit_author_name
_audit_author_address
'Zhenhong Wei'
;Nanchang University
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 Br12 N4'
_chemical_formula_weight         1375.14

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   9.8750(2)
_cell_length_b                   9.8750(2)
_cell_length_c                   15.9170(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1344.21(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    372.98(10)
_cell_measurement_reflns_used    2381
_cell_measurement_theta_min      5.1480
_cell_measurement_theta_max      74.1540

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    10.786
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      372.98(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4469
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.17
_diffrn_reflns_theta_max         75.61
_reflns_number_total             567
_reflns_number_gt                495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         567
_refine_ls_number_parameters     44
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.1272
_refine_ls_wR_factor_ref         0.4182
_refine_ls_wR_factor_gt          0.4095
_refine_ls_goodness_of_fit_ref   3.719
_refine_ls_restrained_S_all      3.644
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.011

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
Br1 Br 1.17474(9) 0.34948(17) 0.2500 0.1280(6) Uani 1 4 d S . .
Br2 Br 1.5000 1.0000 0.0000 0.1800(10) Uani 1 4 d S . .
N1 N 1.3333 0.6667 0.1163(6) 0.098(3) Uani 1 6 d S . .
C1 C 1.0914(12) 0.9086(12) -0.0231(11) 0.314(7) Uani 0.50 2 d SPDU . .
C2 C 1.029(2) 0.971(2) -0.089(2) 0.321(11) Uani 0.25 2 d SPDU . .
C3 C 1.0565(12) 0.9435(12) 0.0626(11) 0.297(5) Uani 0.50 2 d SPDU . .
C5 C 1.2478(10) 0.7522(10) -0.2500 0.296(7) Uani 1 4 d SDU . .
C6 C 1.211(6) 0.605(3) -0.1577(9) 0.311(8) Uani 0.25 2 d SPDU . .
C7 C 1.164(3) 0.5820(13) -0.2500 0.312(6) Uani 1 4 d SDU . .


_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
C1 C2 1.499(18) . ?
C1 C3 1.489(17) . ?
C1 C3 1.504(17) 14_565 ?
C1 C3 1.504(17) 15_655 ?
C1 C1 1.73(2) 15_655 ?
C1 C1 1.73(2) 14_565 ?
C2 C3 0.94(2) 15_655 ?
C2 C3 0.94(2) 14_565 ?
C2 C2 0.86(6) 2_765 ?
C2 C2 0.86(6) 3_675 ?
C3 C2 0.94(2) 15_655 ?
C3 C2 0.94(2) 14_565 ?
C3 C1 1.504(18) 14_565 ?
C3 C1 1.504(18) 15_655 ?
C3 C3 2.22(3) 14_565 ?
C3 C3 2.22(3) 15_655 ?
C5 C7 1.456(12) 3_775 ?
C5 C7 1.456(12) . ?
C5 C6 1.965(15) 3_775 ?
C5 C6 1.965(15) 18_775 ?
C5 C6 1.965(15) 16 ?
C5 C6 1.965(15) . ?
C6 C7 1.522(17) . ?
C6 C5 1.965(15) 2_755 ?
C6 C6 1.82(9) 3_775 ?
C6 C6 1.82(9) 2_755 ?
C7 C6 1.522(17) 16 ?
C7 C5 1.456(12) 2_755 ?

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
C2 C1 C3 111(2) . . ?
C2 C1 C3 36.4(11) . 14_565 ?
C3 C1 C3 95.5(16) . 14_565 ?
C2 C1 C3 36.4(11) . 15_655 ?
C3 C1 C3 95.5(16) . 15_655 ?
C3 C1 C3 67.6(18) 14_565 15_655 ?
C2 C1 C1 88.7(13) . 15_655 ?
C3 C1 C1 55.2(9) . 15_655 ?
C3 C1 C1 106.8(10) 14_565 15_655 ?
C3 C1 C1 54.4(7) 15_655 15_655 ?
C2 C1 C1 88.6(13) . 14_565 ?
C3 C1 C1 55.2(9) . 14_565 ?
C3 C1 C1 54.4(7) 14_565 14_565 ?
C3 C1 C1 106.8(10) 15_655 14_565 ?
C1 C1 C1 103.2(13) 15_655 14_565 ?
C1 C2 C3 72.1(16) . 15_655 ?
C1 C2 C3 72.1(16) . 14_565 ?
C3 C2 C3 126(5) 15_655 14_565 ?
C1 C2 C2 128.1(14) . 2_765 ?
C3 C2 C2 63(2) 15_655 2_765 ?
C3 C2 C2 116(3) 14_565 2_765 ?
C1 C2 C2 128.1(14) . 3_675 ?
C3 C2 C2 116(3) 15_655 3_675 ?
C3 C2 C2 63(2) 14_565 3_675 ?
C2 C2 C2 60.000(5) 2_765 3_675 ?
C1 C3 C2 136(2) . 15_655 ?
C1 C3 C2 136(2) . 14_565 ?
C2 C3 C2 54(4) 15_655 14_565 ?
C1 C3 C1 70.5(11) . 14_565 ?
C2 C3 C1 120(3) 15_655 14_565 ?
C2 C3 C1 71.5(13) 14_565 14_565 ?
C1 C3 C1 70.5(11) . 15_655 ?
C2 C3 C1 71.5(13) 15_655 15_655 ?
C2 C3 C1 120(3) 14_565 15_655 ?
C1 C3 C1 128(2) 14_565 15_655 ?
C1 C3 C3 42.5(9) . 14_565 ?
C2 C3 C3 114(3) 15_655 14_565 ?
C2 C3 C3 94(2) 14_565 14_565 ?
C1 C3 C3 42.0(9) 14_565 14_565 ?
C1 C3 C3 86.4(15) 15_655 14_565 ?
C1 C3 C3 42.5(9) . 15_655 ?
C2 C3 C3 94(2) 15_655 15_655 ?
C2 C3 C3 114(3) 14_565 15_655 ?
C1 C3 C3 86.4(15) 14_565 15_655 ?
C1 C3 C3 42.0(9) 15_655 15_655 ?
C3 C3 C3 44.4(11) 14_565 15_655 ?
C7 C5 C7 119(2) 3_775 . ?
C7 C5 C6 50.2(8) 3_775 3_775 ?
C7 C5 C6 99(2) . 3_775 ?
C7 C5 C6 50.2(8) 3_775 18_775 ?
C7 C5 C6 99(2) . 18_775 ?
C6 C5 C6 96.7(9) 3_775 18_775 ?
C7 C5 C6 99(2) 3_775 16 ?
C7 C5 C6 50.2(8) . 16 ?
C6 C5 C6 123(3) 3_775 16 ?
C6 C5 C6 55(3) 18_775 16 ?
C7 C5 C6 99(2) 3_775 . ?
C7 C5 C6 50.2(8) . . ?
C6 C5 C6 55(3) 3_775 . ?
C6 C5 C6 123(3) 18_775 . ?
C6 C5 C6 96.7(9) 16 . ?
C7 C6 C5 47.3(6) . 2_755 ?
C7 C6 C5 47.3(6) . . ?
C5 C6 C5 80.3(12) 2_755 . ?
C7 C6 C6 103.1(17) . 3_775 ?
C5 C6 C6 100.5(16) 2_755 3_775 ?
C5 C6 C6 62.5(14) . 3_775 ?
C7 C6 C6 103.1(17) . 2_755 ?
C5 C6 C6 62.5(14) 2_755 2_755 ?
C5 C6 C6 100.5(16) . 2_755 ?
C6 C6 C6 60.000(3) 3_775 2_755 ?
C6 C7 C6 150(4) . 16 ?
C6 C7 C5 82.6(10) . 2_755 ?
C6 C7 C5 82.6(10) 16 2_755 ?
C6 C7 C5 82.6(10) . . ?
C6 C7 C5 82.6(10) 16 . ?
C5 C7 C5 121(2) 2_755 . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        75.61
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.199
####################################################################### 
# 
# 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_bak_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2220086'
loop_
_audit_author_name
_audit_author_address
'Zhenhong Wei'
;Nanchang University
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 I3 N'
_chemical_formula_weight         502.80

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'
I I -0.3257 6.8362 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'

_cell_length_a                   10.2423(12)
_cell_length_b                   10.2423(12)
_cell_length_c                   12.5442(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1139.6(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    330(2)
_cell_measurement_reflns_used    604
_cell_measurement_theta_min      6.0620
_cell_measurement_theta_max      71.0560

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    48.196
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      330(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1532
_diffrn_reflns_av_R_equivalents  0.1551
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         6.11
_diffrn_reflns_theta_max         75.87
_reflns_number_total             295
_reflns_number_gt                212
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1993P)²+13.7531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         295
_refine_ls_number_parameters     16
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.1211
_refine_ls_wR_factor_ref         0.3265
_refine_ls_wR_factor_gt          0.2973
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.197
_refine_ls_shift/su_mean         0.056

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
I1 I 0.3333 0.1667 0.1667 0.1471(7) Uani 1 4 d S . .
N1 N 0.0000 0.0000 0.0000 0.093(7) Uani 1 12 d S . .
C1 C 0.3333 0.589(5) 0.1667 0.33(3) Uani 0.50 2 d SPD . .
C2 C 0.4255(15) 0.5745(15) 0.250(3) 0.33(3) Uani 0.50 2 d SPD . .
C3 C 0.3393(19) 0.6607(19) 0.257(5) 0.33(3) Uani 0.50 2 d SPD . .


_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
C1 C2 1.47(3) 26_455 ?
C1 C2 1.46(3) . ?
C1 C1 0.80(5) 27 ?
C1 C1 0.80(5) 26_455 ?
C1 C3 1.34(6) . ?
C1 C3 1.34(6) 26_455 ?
C2 C1 1.47(3) 27 ?
C2 C3 1.53(4) . ?
C2 C2 2.66(7) 26_455 ?
C2 C2 2.66(7) 27 ?
C3 C3 0.19(6) 3_565 ?
C3 C3 0.19(6) 2_665 ?
C3 C1 1.34(6) 27 ?

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
C2 C1 C2 130(4) 26_455 . ?
C2 C1 C1 134.1(16) 26_455 27 ?
C2 C1 C1 74.2(13) . 27 ?
C2 C1 C1 74.1(13) 26_455 26_455 ?
C2 C1 C1 134.0(16) . 26_455 ?
C1 C1 C1 119.995(4) 27 26_455 ?
C2 C1 C3 148.2(12) 26_455 . ?
C2 C1 C3 66.1(19) . . ?
C1 C1 C3 72.7(11) 27 . ?
C1 C1 C3 76.8(16) 26_455 . ?
C2 C1 C3 66.0(19) 26_455 26_455 ?
C2 C1 C3 148.4(12) . 26_455 ?
C1 C1 C3 76.8(16) 27 26_455 ?
C1 C1 C3 72.5(11) 26_455 26_455 ?
C3 C1 C3 116(5) . 26_455 ?
C1 C2 C1 32(3) 27 . ?
C1 C2 C3 53(3) 27 . ?
C1 C2 C3 53(3) . . ?
C1 C2 C2 52.1(14) 27 26_455 ?
C1 C2 C2 25(2) . 26_455 ?
C3 C2 C2 75(2) . 26_455 ?
C1 C2 C2 25(2) 27 27 ?
C1 C2 C2 52.0(14) . 27 ?
C3 C2 C2 75(2) . 27 ?
C2 C2 C2 65(2) 26_455 27 ?
C3 C3 C3 60.00(10) 3_565 2_665 ?
C3 C3 C2 150.7(5) 3_565 . ?
C3 C3 C2 149.0(4) 2_665 . ?
C3 C3 C1 103.7(17) 3_565 . ?
C3 C3 C1 122(3) 2_665 . ?
C2 C3 C1 61(2) . . ?
C3 C3 C1 122(3) 3_565 27 ?
C3 C3 C1 102.7(15) 2_665 27 ?
C2 C3 C1 61(2) . 27 ?
C1 C3 C1 35(2) . 27 ?

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
C2 C1 C2 C1 135.0(11) 26_455 . . 27 ?
C1 C1 C2 C1 -116.7(14) 26_455 . . 27 ?
C3 C1 C2 C1 -77.7(11) . . . 27 ?
C3 C1 C2 C1 24(9) 26_455 . . 27 ?
C2 C1 C2 C3 -147.3(16) 26_455 . . . ?
C1 C1 C2 C3 77.7(11) 27 . . . ?
C1 C1 C2 C3 -39.0(14) 26_455 . . . ?
C3 C1 C2 C3 102(9) 26_455 . . . ?
C1 C1 C2 C2 -135.0(11) 27 . . 26_455 ?
C1 C1 C2 C2 108(2) 26_455 . . 26_455 ?
C3 C1 C2 C2 147.3(16) . . . 26_455 ?
C3 C1 C2 C2 -111(8) 26_455 . . 26_455 ?
C2 C1 C2 C2 112.6(16) 26_455 . . 27 ?
C1 C1 C2 C2 -22.3(17) 27 . . 27 ?
C1 C1 C2 C2 -139(3) 26_455 . . 27 ?
C3 C1 C2 C2 -100(2) . . . 27 ?
C3 C1 C2 C2 2(7) 26_455 . . 27 ?
C1 C2 C3 C3 104(6) 27 . . 3_565 ?
C1 C2 C3 C3 64(5) . . . 3_565 ?
C2 C2 C3 C3 50(5) 26_455 . . 3_565 ?
C2 C2 C3 C3 118(5) 27 . . 3_565 ?
C1 C2 C3 C3 -64(4) 27 . . 2_665 ?
C1 C2 C3 C3 -104(5) . . . 2_665 ?
C2 C2 C3 C3 -118(4) 26_455 . . 2_665 ?
C2 C2 C3 C3 -51(5) 27 . . 2_665 ?
C1 C2 C3 C1 40(3) 27 . . . ?
C2 C2 C3 C1 -13.6(16) 26_455 . . . ?
C2 C2 C3 C1 53.5(19) 27 . . . ?
C1 C2 C3 C1 -40(3) . . . 27 ?
C2 C2 C3 C1 -53.6(19) 26_455 . . 27 ?
C2 C2 C3 C1 13.5(16) 27 . . 27 ?
C2 C1 C3 C3 -25(8) 26_455 . . 3_565 ?
C2 C1 C3 C3 -153.1(10) . . . 3_565 ?
C1 C1 C3 C3 126.9(13) 27 . . 3_565 ?
C1 C1 C3 C3 -0.8(3) 26_455 . . 3_565 ?
C3 C1 C3 C3 61.8(6) 26_455 . . 3_565 ?
C2 C1 C3 C3 -88(8) 26_455 . . 2_665 ?
C2 C1 C3 C3 144.0(11) . . . 2_665 ?
C1 C1 C3 C3 64.0(8) 27 . . 2_665 ?
C1 C1 C3 C3 -63.7(11) 26_455 . . 2_665 ?
C3 C1 C3 C3 -1.1(4) 26_455 . . 2_665 ?
C2 C1 C3 C2 128(8) 26_455 . . . ?
C1 C1 C3 C2 -80.0(13) 27 . . . ?
C1 C1 C3 C2 152.3(10) 26_455 . . . ?
C3 C1 C3 C2 -145.1(10) 26_455 . . . ?
C2 C1 C3 C1 -152(7) 26_455 . . 27 ?
C2 C1 C3 C1 80.0(12) . . . 27 ?
C1 C1 C3 C1 -127.7(13) 26_455 . . 27 ?
C3 C1 C3 C1 -65.1(7) 26_455 . . 27 ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        75.87
_diffrn_measured_fraction_theta_full 0.928
_refine_diff_density_max         0.811
_refine_diff_density_min         -2.268
_refine_diff_density_rms         0.330
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2219956'
loop_
_audit_author_name
_audit_author_address
'Zhenhong Wei'
;Nanchang University
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C7 H16 N2, 3(Br), N '
_chemical_formula_sum            'C7 H16 Br3 N3'
_chemical_formula_weight         381.93

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_space_group_name_Hall           'P 2c -2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.767(8)
_cell_length_b                   9.909(4)
_cell_length_c                   15.520(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2579(2)
_cell_formula_units_Z            40
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3746
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    9.354
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  none
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15127
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.61
_reflns_number_total             5976
_reflns_number_gt                4013
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0544P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         5214
_refine_ls_number_parameters     233
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.58339(6) -0.21947(10) 0.18008(7) 0.0363(3) Uani 1 1 d . . .
Br2 Br 0.29259(6) 0.23464(10) 0.39855(7) 0.0366(3) Uani 1 1 d . . .
Br3 Br 0.24998(6) 0.21733(9) -0.02822(7) 0.0350(2) Uani 1 1 d . . .
Br4 Br 0.32472(6) 0.50175(10) 0.16346(7) 0.0367(2) Uani 1 1 d . . .
Br5 Br 0.10560(6) 0.24873(9) 0.20846(7) 0.0323(2) Uani 1 1 d . . .
Br6 Br 0.48386(6) 0.06866(13) -0.05828(8) 0.0473(3) Uani 1 1 d . . .
N1 N 0.4074(4) -0.0956(7) 0.2137(6) 0.0281(18) Uani 1 1 d . . .
H1C H 0.4544 -0.1389 0.2233 0.034 Uiso 1 1 calc R . .
N2 N 0.2889(4) 0.1263(7) 0.1803(6) 0.0338(19) Uani 1 1 d . . .
H2A H 0.2642 0.1723 0.1380 0.041 Uiso 1 1 calc R . .
H2D H 0.2749 0.1647 0.2307 0.041 Uiso 1 1 calc R . .
N3 N 0.5543(6) 0.5832(11) -0.0656(9) 0.074(4) Uani 1 1 d . . .
H3B H 0.6003 0.6320 -0.0659 0.089 Uiso 1 1 calc R A 1
N4 N 0.4306(5) 0.3947(9) -0.0031(6) 0.048(2) Uani 1 1 d . . .
H4C H 0.3874 0.3883 0.0311 0.057 Uiso 1 1 calc R B 1
H4D H 0.4430 0.3110 -0.0210 0.057 Uiso 1 1 calc R B 1
N5 N 0.1534(5) 0.4867(8) 0.0479(7) 0.041(2) Uani 1 1 d . . .
N6 N 0.1804(5) 0.5069(8) 0.3206(6) 0.041(2) Uani 1 1 d . . .
C1 C 0.3497(5) -0.1526(9) 0.2759(6) 0.027(2) Uani 1 1 d . . .
H1A H 0.3689 -0.1389 0.3342 0.033 Uiso 1 1 calc R . .
H1B H 0.3442 -0.2489 0.2663 0.033 Uiso 1 1 calc R . .
C2 C 0.2699(5) -0.0847(10) 0.2649(6) 0.032(2) Uani 1 1 d . . .
H2B H 0.2282 -0.1517 0.2720 0.039 Uiso 1 1 calc R . .
H2C H 0.2634 -0.0182 0.3103 0.039 Uiso 1 1 calc R . .
C3 C 0.2586(5) -0.0162(8) 0.1797(7) 0.029(2) Uani 1 1 d . . .
H3A H 0.2011 -0.0123 0.1687 0.035 Uiso 1 1 calc R . .
C4 C 0.3827(6) -0.1319(9) 0.1250(6) 0.037(3) Uani 1 1 d . . .
H4A H 0.3901 -0.2280 0.1163 0.044 Uiso 1 1 calc R . .
H4B H 0.4162 -0.0846 0.0839 0.044 Uiso 1 1 calc R . .
C5 C 0.2950(6) -0.0954(10) 0.1085(6) 0.040(3) Uani 1 1 d . . .
H5A H 0.2914 -0.0436 0.0556 0.048 Uiso 1 1 calc R . .
H5B H 0.2647 -0.1778 0.1005 0.048 Uiso 1 1 calc R . .
C6 C 0.4236(5) 0.0496(9) 0.2253(7) 0.032(2) Uani 1 1 d . . .
H6A H 0.4796 0.0661 0.2133 0.038 Uiso 1 1 calc R . .
H6B H 0.4142 0.0729 0.2852 0.038 Uiso 1 1 calc R . .
C7 C 0.3742(5) 0.1413(8) 0.1693(7) 0.028(2) Uani 1 1 d . . .
H7A H 0.3886 0.2341 0.1817 0.034 Uiso 1 1 calc R . .
H7B H 0.3874 0.1239 0.1095 0.034 Uiso 1 1 calc R . .
C8 C 0.5609(16) 0.497(2) -0.1347(17) 0.057(7) Uiso 0.60(4) 1 d PU C 1
H8A H 0.5978 0.4245 -0.1205 0.068 Uiso 0.60(4) 1 calc PR C 1
H8B H 0.5822 0.5452 -0.1838 0.068 Uiso 0.60(4) 1 calc PR C 1
C9 C 0.4870(18) 0.441(2) -0.1564(15) 0.054(7) Uiso 0.60(4) 1 d PU C 1
H9A H 0.4924 0.3444 -0.1616 0.065 Uiso 0.60(4) 1 calc PR C 1
H9B H 0.4707 0.4763 -0.2121 0.065 Uiso 0.60(4) 1 calc PR C 1
C8A C 0.528(2) 0.524(3) -0.165(2) 0.044(9) Uiso 0.40(4) 1 d PU C 2
H8A1 H 0.5231 0.5981 -0.2057 0.052 Uiso 0.40(4) 1 calc PR C 2
H8A2 H 0.5679 0.4614 -0.1864 0.052 Uiso 0.40(4) 1 calc PR C 2
C9A C 0.444(2) 0.450(3) -0.1513(16) 0.030(8) Uiso 0.40(4) 1 d PU C 2
H9A1 H 0.4081 0.4753 -0.1977 0.036 Uiso 0.40(4) 1 calc PR C 2
H9A2 H 0.4518 0.3529 -0.1546 0.036 Uiso 0.40(4) 1 calc PR C 2
C10 C 0.4103(8) 0.4782(15) -0.0788(9) 0.071(4) Uani 1 1 d . C .
H10A H 0.3578 0.4534 -0.1015 0.086 Uiso 1 1 calc R D 1
C11 C 0.5519(19) 0.511(3) 0.029(2) 0.054(8) Uiso 0.47(4) 1 d PU C 1
H11A H 0.5983 0.4536 0.0331 0.065 Uiso 0.47(4) 1 calc PR C 1
H11B H 0.5576 0.5816 0.0717 0.065 Uiso 0.47(4) 1 calc PR C 1
C12 C 0.4962(15) 0.447(3) 0.0468(17) 0.043(8) Uiso 0.47(4) 1 d PU C 1
H12A H 0.4706 0.4989 0.0921 0.052 Uiso 0.47(4) 1 calc PR C 1
H12B H 0.5183 0.3684 0.0750 0.052 Uiso 0.47(4) 1 calc PR C 1
C11A C 0.5711(17) 0.477(3) -0.005(2) 0.059(8) Uiso 0.53(4) 1 d PU C 3
H11C H 0.6161 0.4267 -0.0276 0.071 Uiso 0.53(4) 1 calc PR C 3
H11D H 0.5891 0.5198 0.0477 0.071 Uiso 0.53(4) 1 calc PR C 3
C12A C 0.5132(15) 0.383(3) 0.0182(19) 0.056(8) Uiso 0.53(4) 1 d PU C 3
H12C H 0.5159 0.3745 0.0804 0.067 Uiso 0.53(4) 1 calc PR C 3
H12D H 0.5308 0.2967 -0.0050 0.067 Uiso 0.53(4) 1 calc PR C 3
C13 C 0.4923(6) 0.6805(11) -0.0599(10) 0.055(3) Uani 1 1 d . C .
H13A H 0.4960 0.7403 -0.1091 0.066 Uiso 1 1 calc R . .
H13B H 0.5006 0.7344 -0.0085 0.066 Uiso 1 1 calc R . .
C14 C 0.4129(6) 0.6240(12) -0.0569(8) 0.051(3) Uani 1 1 d . . .
H14A H 0.3791 0.6730 -0.0968 0.062 Uiso 1 1 calc R C .
H14B H 0.3913 0.6366 0.0005 0.062 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
N1 C1 1.479(11) . ?
N1 C6 1.476(11) . ?
N1 C4 1.482(12) . ?
N1 H1C 0.9100 . ?
N2 C7 1.448(11) . ?
N2 C3 1.501(10) . ?
N2 H2A 0.9000 . ?
N2 H2D 0.9000 . ?
N3 C8 1.38(2) . ?
N3 C13 1.420(14) . ?
N3 C11A 1.44(3) . ?
N3 C11 1.63(3) . ?
N3 C8A 1.71(4) . ?
N3 H3B 0.9100 . ?
N4 C12A 1.43(3) . ?
N4 C12 1.44(3) . ?
N4 C10 1.477(15) . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
C1 C2 1.508(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.499(13) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C5 1.485(13) . ?
C3 H3A 0.9800 . ?
C4 C5 1.536(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.506(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.40(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.80(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8A C9A 1.61(4) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10 1.29(3) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10 C14 1.486(18) . ?
C10 H10A 0.9800 . ?
C11 C12 1.16(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11A C12A 1.39(3) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C13 C14 1.445(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

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 C6 114.4(7) . . ?
C1 N1 C4 109.3(7) . . ?
C6 N1 C4 113.7(7) . . ?
C1 N1 H1C 106.3 . . ?
C6 N1 H1C 106.3 . . ?
C4 N1 H1C 106.3 . . ?
C7 N2 C3 115.5(6) . . ?
C7 N2 H2A 108.4 . . ?
C3 N2 H2A 108.4 . . ?
C7 N2 H2D 108.4 . . ?
C3 N2 H2D 108.4 . . ?
H2A N2 H2D 107.5 . . ?
C8 N3 C13 122.0(17) . . ?
C8 N3 C11A 92(2) . . ?
C13 N3 C11A 126.8(18) . . ?
C8 N3 C11 115.5(19) . . ?
C13 N3 C11 102.8(16) . . ?
C11A N3 C11 25.6(14) . . ?
C8 N3 C8A 26.3(13) . . ?
C13 N3 C8A 95.8(15) . . ?
C11A N3 C8A 113.0(19) . . ?
C11 N3 C8A 131.1(17) . . ?
C8 N3 H3B 105.0 . . ?
C13 N3 H3B 105.0 . . ?
C11A N3 H3B 103.1 . . ?
C11 N3 H3B 105.0 . . ?
C8A N3 H3B 113.2 . . ?
C12A N4 C12 33.6(12) . . ?
C12A N4 C10 117.0(12) . . ?
C12 N4 C10 113.6(12) . . ?
C12A N4 H4C 129.7 . . ?
C12 N4 H4C 108.8 . . ?
C10 N4 H4C 108.8 . . ?
C12A N4 H4D 76.7 . . ?
C12 N4 H4D 108.8 . . ?
C10 N4 H4D 108.8 . . ?
H4C N4 H4D 107.7 . . ?
N1 C1 C2 109.7(7) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 C1 114.4(8) . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2C 108.7 . . ?
C1 C2 H2C 108.7 . . ?
H2B C2 H2C 107.6 . . ?
C5 C3 C2 111.5(7) . . ?
C5 C3 N2 111.3(8) . . ?
C2 C3 N2 112.2(8) . . ?
C5 C3 H3A 107.2 . . ?
C2 C3 H3A 107.2 . . ?
N2 C3 H3A 107.2 . . ?
N1 C4 C5 111.4(7) . . ?
N1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C3 C5 C4 113.2(8) . . ?
C3 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C3 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C7 114.6(7) . . ?
N1 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
N1 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 C6 114.4(7) . . ?
N2 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 C9 111.1(19) . . ?
N3 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 113.2(18) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9A C8A N3 105.2(19) . . ?
C9A C8A H8A1 110.7 . . ?
N3 C8A H8A1 110.7 . . ?
C9A C8A H8A2 110.7 . . ?
N3 C8A H8A2 110.7 . . ?
H8A1 C8A H8A2 108.8 . . ?
C10 C9A C8A 113(2) . . ?
C10 C9A H9A1 108.9 . . ?
C8A C9A H9A1 108.9 . . ?
C10 C9A H9A2 108.9 . . ?
C8A C9A H9A2 108.9 . . ?
H9A1 C9A H9A2 107.7 . . ?
C9A C10 C14 113.6(16) . . ?
C9A C10 N4 118.2(19) . . ?
C14 C10 N4 110.8(11) . . ?
C9A C10 C9 20.0(15) . . ?
C14 C10 C9 109.2(11) . . ?
N4 C10 C9 104.8(12) . . ?
C9A C10 H10A 91.3 . . ?
C14 C10 H10A 110.6 . . ?
N4 C10 H10A 110.6 . . ?
C9 C10 H10A 110.6 . . ?
C12 C11 N3 118(2) . . ?
C12 C11 H11A 107.7 . . ?
N3 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
N3 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 N4 133(2) . . ?
C11 C12 H12A 104.1 . . ?
N4 C12 H12A 104.1 . . ?
C11 C12 H12B 104.1 . . ?
N4 C12 H12B 104.1 . . ?
H12A C12 H12B 105.5 . . ?
C12A C11A N3 122(2) . . ?
C12A C11A H11C 106.9 . . ?
N3 C11A H11C 106.9 . . ?
C12A C11A H11D 106.9 . . ?
N3 C11A H11D 106.9 . . ?
H11C C11A H11D 106.7 . . ?
C11A C12A N4 124(2) . . ?
C11A C12A H12C 106.3 . . ?
N4 C12A H12C 106.3 . . ?
C11A C12A H12D 106.3 . . ?
N4 C12A H12D 106.3 . . ?
H12C C12A H12D 106.4 . . ?
N3 C13 C14 114.4(9) . . ?
N3 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C10 113.3(9) . . ?
C13 C14 H14A 108.9 . . ?
C10 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C10 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.895
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.190
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2219957'
loop_
_audit_author_name
_audit_author_address
'Zhenhong Wei'
;Nanchang University
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C7 H16 N2), 6(I), H2 O, 2(N)'
_chemical_formula_sum            'C14 H34 I6 N6 O'
_chemical_formula_weight         1063.87
_chemical_absolute_configuration ?
_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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   30.562(6)
_cell_length_b                   10.349(2)
_cell_length_c                   9.908(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3133.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3446
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.962
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4237
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.5683.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9204
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         1.333
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.463
_reflns_Friedel_fraction_full    0.592
_reflns_Friedel_fraction_max     0.516
_reflns_number_gt                2678
_reflns_number_total             3709
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Flack x determined using 803 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(5)
_refine_ls_extinction_coef       0.00118(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      0.967
_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)+(0.0297P)²+2.0684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1C(0.5) H1D(0.5)
3.a Free rotating group:
 O1(H1C,H1D)
3.b Ternary CH refined with riding coordinates:
 N1(H1), C5(H5)
3.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1A,H1B), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B),
 C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   mixed
_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
I1 I 0.37857(2) 0.47220(6) 0.96843(8) 0.04448(17) Uani 1 1 d . . . . .
I2 I 0.250000 0.24756(7) 0.30171(7) 0.03113(19) Uani 1 2 d S T P . .
I3 I 0.250000 0.21950(7) 0.75196(8) 0.0374(2) Uani 1 2 d S T P . .
I4 I 0.48460(2) 0.24657(5) 0.27021(5) 0.04015(16) Uani 1 1 d . . . . .
N1 N 0.3321(2) 0.4010(6) 0.4937(6) 0.0369(16) Uani 1 1 d . . . . .
H1 H 0.307419 0.346469 0.466940 0.044 Uiso 1 1 calc R . . . .
N2 N 0.41685(19) 0.4888(6) 0.6202(6) 0.0325(14) Uani 1 1 d . . . . .
H2A H 0.445390 0.499510 0.606337 0.039 Uiso 1 1 calc R . . . .
H2B H 0.411664 0.506345 0.706635 0.039 Uiso 1 1 calc R . . . .
O1 O 0.500000 0.500000 0.4954(7) 0.037(2) Uani 1 2 d S T P . .
H1C H 0.505036 0.551853 0.430733 0.055 Uiso 0.5 1 d G . . . .
H1D H 0.512862 0.430505 0.472679 0.055 Uiso 0.5 1 d G . . . .
N4 N 0.250000 -0.0425(11) 0.5102(12) 0.065(4) Uani 1 2 d S T P . .
N5 N 0.500000 0.500000 0.0220(12) 0.050(3) Uani 1 2 d S T P . .
C1 C 0.3573(3) 0.4286(11) 0.3662(9) 0.056(3) Uani 1 1 d . . . . .
H1A H 0.337063 0.449563 0.293919 0.067 Uiso 1 1 calc R . . . .
H1B H 0.373758 0.352640 0.339777 0.067 Uiso 1 1 calc R . . . .
C2 C 0.3891(3) 0.5443(10) 0.3903(10) 0.043(2) Uani 1 1 d . . . . .
H2C H 0.418030 0.519739 0.359073 0.052 Uiso 1 1 calc R . . . .
H2D H 0.379480 0.616795 0.335881 0.052 Uiso 1 1 calc R . . . .
C3 C 0.3126(2) 0.5213(8) 0.5505(9) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.294352 0.499657 0.627209 0.051 Uiso 1 1 calc R . . . .
H3B H 0.294338 0.562080 0.482786 0.051 Uiso 1 1 calc R . . . .
C4 C 0.3481(3) 0.6147(7) 0.5945(9) 0.041(2) Uani 1 1 d . . . . .
H4A H 0.339320 0.701573 0.569353 0.049 Uiso 1 1 calc R . . . .
H4B H 0.350360 0.612062 0.692096 0.049 Uiso 1 1 calc R . . . .
C5 C 0.3925(3) 0.5876(7) 0.5349(9) 0.0321(17) Uani 1 1 d . . . . .
H5 H 0.409293 0.668284 0.536647 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3576(3) 0.3238(7) 0.5972(9) 0.0374(19) Uani 1 1 d . . . . .
H6A H 0.346110 0.343087 0.686272 0.045 Uiso 1 1 calc R . . . .
H6B H 0.352868 0.232471 0.580416 0.045 Uiso 1 1 calc R . . . .
C7 C 0.4062(2) 0.3505(7) 0.5963(9) 0.0377(19) Uani 1 1 d . . . . .
H7A H 0.420084 0.298493 0.665509 0.045 Uiso 1 1 calc R . . . .
H7B H 0.418135 0.324448 0.509791 0.045 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
N1 H1 0.9800 . ?
N1 C1 1.506(11) . ?
N1 C3 1.490(10) . ?
N1 C6 1.514(10) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C5 1.521(10) . ?
N2 C7 1.487(9) . ?
O1 H1C 0.85(17) 2_665 ?
O1 H1C 0.8501 . ?
O1 H1D 0.8501 . ?
O1 H1D 0.85(7) 2_665 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.561(14) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C5 1.505(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.507(11) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.511(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

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 H1 106.0 . . ?
C1 N1 C6 114.0(7) . . ?
C3 N1 H1 106.0 . . ?
C3 N1 C1 111.2(7) . . ?
C3 N1 C6 113.0(6) . . ?
C6 N1 H1 106.0 . . ?
H2A N2 H2B 107.3 . . ?
C5 N2 H2A 108.1 . . ?
C5 N2 H2B 108.1 . . ?
C7 N2 H2A 108.1 . . ?
C7 N2 H2B 108.1 . . ?
C7 N2 C5 116.8(6) . . ?
H1C O1 H1C 82.1 . 2_665 ?
H1C O1 H1D 49.4 . 2_665 ?
H1C O1 H1D 104.5 2_665 2_665 ?
H1C O1 H1D 104.5 . . ?
H1D O1 H1C 49.4 . 2_665 ?
H1D O1 H1D 149.2 . 2_665 ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.6(7) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C1 C2 H2C 108.6 . . ?
C1 C2 H2D 108.6 . . ?
H2C C2 H2D 107.6 . . ?
C5 C2 C1 114.6(7) . . ?
C5 C2 H2C 108.6 . . ?
C5 C2 H2D 108.6 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.8(6) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.3(7) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
N2 C5 H5 107.9 . . ?
C2 C5 N2 111.2(7) . . ?
C2 C5 C4 111.5(7) . . ?
C2 C5 H5 107.9 . . ?
C4 C5 N2 110.4(7) . . ?
C4 C5 H5 107.9 . . ?
N1 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 N1 113.8(6) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
N2 C7 C6 113.0(6) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
