# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2445340'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 I2 N6 O4 Zn'
_chemical_formula_weight         735.65

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.6781(11)
_cell_length_b                   9.9149(11)
_cell_length_c                   27.660(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.307(3)
_cell_angle_gamma                90
_cell_volume                     2619.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9149
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.40

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.332
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.555
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5542
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50149
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.492
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5135
_reflns_number_gt                4459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0543P)²+5.0224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5135
_refine_ls_number_parameters     271
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_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
Zn Zn 0.62117(5) 0.81263(5) 0.93467(2) 0.02989(12) Uani 1 1 d . . . . .
I1 I 0.41658(3) 0.75401(3) 0.97895(2) 0.04586(11) Uani 1 1 d . . . . .
I2 I 0.59146(4) 1.00834(3) 0.87426(2) 0.04762(11) Uani 1 1 d . . . . .
O1 O 0.5301(4) 0.6912(3) 0.68281(12) 0.0495(8) Uani 1 1 d . . . . .
O2 O 0.6652(4) 0.3761(3) 0.72315(11) 0.0455(8) Uani 1 1 d . . . . .
N1 N 0.6776(4) 0.6409(3) 0.90093(12) 0.0315(7) Uani 1 1 d . . . . .
N2 N 0.7337(4) 0.5851(4) 0.74949(12) 0.0351(8) Uani 1 1 d . . . . .
H2A H 0.723223 0.669974 0.743544 0.042 Uiso 1 1 calc R U . . .
N3 N 0.4676(4) 0.4842(4) 0.65265(13) 0.0392(9) Uani 1 1 d . . . . .
H3A H 0.489535 0.400107 0.653445 0.047 Uiso 1 1 calc R U . . .
N4 N 0.2906(4) 0.6583(3) 0.48890(12) 0.0315(7) Uani 1 1 d . . . . .
C1 C 0.6549(6) 0.5199(5) 0.91996(17) 0.0434(11) Uani 1 1 d . . . . .
H1A H 0.616670 0.516158 0.948691 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6864(6) 0.4008(5) 0.89830(19) 0.0545(13) Uani 1 1 d . . . . .
H2B H 0.667706 0.318103 0.911765 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7462(6) 0.4066(5) 0.85624(17) 0.0455(11) Uani 1 1 d . . . . .
H3B H 0.768871 0.327503 0.841255 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7721(4) 0.5301(4) 0.83653(14) 0.0313(8) Uani 1 1 d . . . . .
C5 C 0.7351(4) 0.6446(4) 0.86036(14) 0.0301(8) Uani 1 1 d . . . . .
H5A H 0.751411 0.728371 0.847269 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8371(4) 0.5423(5) 0.79092(14) 0.0345(9) Uani 1 1 d . . . . .
H6A H 0.912913 0.607241 0.796310 0.041 Uiso 1 1 calc R U . . .
H6B H 0.875868 0.455835 0.783602 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6554(5) 0.4987(4) 0.72067(14) 0.0335(9) Uani 1 1 d . . . . .
C8 C 0.5441(5) 0.5693(4) 0.68311(15) 0.0365(9) Uani 1 1 d . . . . .
C9 C 0.3479(5) 0.5300(5) 0.61812(17) 0.0432(11) Uani 1 1 d . . . . .
H9A H 0.300002 0.599468 0.633745 0.052 Uiso 1 1 calc R U . . .
H9B H 0.283555 0.455143 0.610652 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3822(4) 0.5855(4) 0.57064(14) 0.0304(8) Uani 1 1 d . . . . .
C11 C 0.5159(5) 0.6142(5) 0.56247(16) 0.0395(10) Uani 1 1 d . . . . .
H11A H 0.592349 0.598867 0.586864 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5350(5) 0.6660(5) 0.51780(17) 0.0408(10) Uani 1 1 d . . . . .
H12A H 0.624450 0.687016 0.511964 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4216(5) 0.6863(5) 0.48213(15) 0.0380(10) Uani 1 1 d . . . . .
H13A H 0.435922 0.720722 0.452057 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2722(4) 0.6092(4) 0.53288(14) 0.0303(8) Uani 1 1 d . . . . .
H14A H 0.181651 0.590375 0.538087 0.036 Uiso 1 1 calc R U . . .
O3 O 0.4436(4) 0.2143(4) 0.61885(15) 0.0633(10) Uani 1 1 d . . . . .
N5 N 0.3316(6) 0.0165(5) 0.6007(2) 0.0661(14) Uani 1 1 d . . . . .
C15 C 0.3546(7) 0.1322(6) 0.6252(2) 0.0634(15) Uani 1 1 d . . . . .
H15A H 0.298924 0.151566 0.648705 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2203(10) -0.0739(9) 0.6113(4) 0.128(4) Uani 1 1 d . . . . .
H16A H 0.216992 -0.152337 0.590807 0.192 Uiso 1 1 calc R U . . .
H16B H 0.239127 -0.100634 0.645072 0.192 Uiso 1 1 calc R U . . .
H16C H 0.132034 -0.027767 0.604914 0.192 Uiso 1 1 calc R U . . .
C17 C 0.4069(9) -0.0150(8) 0.5611(3) 0.102(3) Uani 1 1 d . . . . .
H17A H 0.377622 -0.101601 0.547666 0.152 Uiso 1 1 calc R U . . .
H17B H 0.387516 0.052517 0.536037 0.152 Uiso 1 1 calc R U . . .
H17C H 0.505584 -0.016826 0.573253 0.152 Uiso 1 1 calc R U . . .
O4 O 0.144(3) 0.0470(12) 0.7267(8) 0.465(16) Uiso 1 1 d D . . . .
N6 N 0.2206(12) 0.2597(11) 0.7458(5) 0.385(15) Uiso 1 1 d D . . . .
C18 C 0.1364(18) 0.1680(13) 0.7214(8) 0.404(11) Uiso 1 1 d D . . . .
H18A H 0.064226 0.200258 0.697898 0.484 Uiso 1 1 calc R U . . .
C19 C 0.3671(13) 0.2303(17) 0.7629(10) 0.404(11) Uiso 1 1 d D . . . .
H19A H 0.411382 0.307649 0.779625 0.605 Uiso 1 1 calc R U . . .
H19B H 0.374646 0.154931 0.784934 0.605 Uiso 1 1 calc R U . . .
H19C H 0.412330 0.208921 0.735409 0.605 Uiso 1 1 calc R U . . .
C20 C 0.192(2) 0.4027(11) 0.7391(9) 0.404(11) Uiso 1 1 d D . . . .
H20A H 0.263520 0.453337 0.759531 0.605 Uiso 1 1 calc R U . . .
H20B H 0.191736 0.426277 0.705431 0.605 Uiso 1 1 calc R U . . .
H20C H 0.102587 0.422991 0.747961 0.605 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
Zn N4 2.056(3) 4_676 ?
Zn N1 2.058(3) . ?
Zn I2 2.5466(6) . ?
Zn I1 2.5579(6) . ?
O1 C8 1.217(5) . ?
O2 C7 1.220(5) . ?
N1 C5 1.331(5) . ?
N1 C1 1.342(6) . ?
N2 C7 1.322(5) . ?
N2 C6 1.457(5) . ?
N2 H2A 0.8600 . ?
N3 C8 1.330(6) . ?
N3 C9 1.450(6) . ?
N3 H3A 0.8600 . ?
N4 C13 1.341(5) . ?
N4 C14 1.348(5) . ?
C1 C2 1.380(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.382(7) . ?
C2 H2B 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3B 0.9300 . ?
C4 C5 1.388(6) . ?
C4 C6 1.502(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.539(6) . ?
C9 C10 1.509(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.379(6) . ?
C10 C14 1.385(5) . ?
C11 C12 1.378(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.366(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
O3 C15 1.219(8) . ?
N5 C15 1.332(8) . ?
N5 C17 1.445(10) . ?
N5 C16 1.466(10) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O4 C18 1.2103(11) . ?
N6 C18 1.3299(11) . ?
N6 C19 1.4498(10) . ?
N6 C20 1.4498(11) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
N4 Zn N1 102.01(14) 4_676 . ?
N4 Zn I2 111.34(10) 4_676 . ?
N1 Zn I2 110.07(9) . . ?
N4 Zn I1 105.68(10) 4_676 . ?
N1 Zn I1 108.18(10) . . ?
I2 Zn I1 118.25(2) . . ?
C5 N1 C1 118.2(4) . . ?
C5 N1 Zn 122.5(3) . . ?
C1 N1 Zn 119.3(3) . . ?
C7 N2 C6 122.6(4) . . ?
C7 N2 H2A 118.7 . . ?
C6 N2 H2A 118.7 . . ?
C8 N3 C9 121.5(4) . . ?
C8 N3 H3A 119.2 . . ?
C9 N3 H3A 119.2 . . ?
C13 N4 C14 117.8(3) . . ?
C13 N4 Zn 122.0(3) . 4_575 ?
C14 N4 Zn 120.2(3) . 4_575 ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2B 120.6 . . ?
C3 C2 H2B 120.6 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3B 120.1 . . ?
C2 C3 H3B 120.1 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C6 122.0(4) . . ?
C5 C4 C6 120.5(4) . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N2 C6 C4 110.9(3) . . ?
N2 C6 H6A 109.5 . . ?
C4 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
O2 C7 N2 125.5(4) . . ?
O2 C7 C8 122.0(4) . . ?
N2 C7 C8 112.5(4) . . ?
O1 C8 N3 125.2(4) . . ?
O1 C8 C7 121.4(4) . . ?
N3 C8 C7 113.4(4) . . ?
N3 C9 C10 115.0(4) . . ?
N3 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C14 117.9(4) . . ?
C11 C10 C9 124.2(4) . . ?
C14 C10 C9 117.9(4) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
N4 C13 C12 122.4(4) . . ?
N4 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
N4 C14 C10 123.0(4) . . ?
N4 C14 H14A 118.5 . . ?
C10 C14 H14A 118.5 . . ?
C15 N5 C17 120.5(6) . . ?
C15 N5 C16 119.5(7) . . ?
C17 N5 C16 119.7(6) . . ?
O3 C15 N5 124.5(7) . . ?
O3 C15 H15A 117.7 . . ?
N5 C15 H15A 117.7 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 N6 C19 121.01(14) . . ?
C18 N6 C20 121.02(14) . . ?
C19 N6 C20 113.16(12) . . ?
O4 C18 N6 126.59(17) . . ?
O4 C18 H18A 116.7 . . ?
N6 C18 H18A 116.7 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2445347'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Br2 Cd N8 O4'
_chemical_formula_weight         812.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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                   7.530(4)
_cell_length_b                   8.876(5)
_cell_length_c                   12.919(7)
_cell_angle_alpha                71.439(13)
_cell_angle_beta                 74.215(13)
_cell_angle_gamma                68.987(12)
_cell_volume                     751.9(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6317
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.38

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             402
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.432
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14737
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2949
_reflns_number_gt                2267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0282P)²+0.0652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2949
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_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
Cd Cd 1.500000 -1.000000 1.000000 0.02181(10) Uani 1 2 d S . P . .
Br Br 1.87034(4) -1.16036(4) 0.92778(3) 0.03280(11) Uani 1 1 d . . . . .
O1 O 0.7207(4) -0.5332(3) 0.5296(2) 0.0442(7) Uani 1 1 d . . . . .
O2 O 0.9400(3) -0.8543(3) 0.39198(18) 0.0377(6) Uani 1 1 d . . . . .
N1 N 1.4172(4) -0.9578(3) 0.8159(2) 0.0253(6) Uani 1 1 d . . . . .
N2 N 0.9476(4) -0.7829(3) 0.5765(2) 0.0289(7) Uani 1 1 d . . . . .
H2A H 1.012997 -0.874125 0.556867 0.035 Uiso 1 1 calc R U . . .
N3 N 0.6774(4) -0.6315(3) 0.3582(2) 0.0300(7) Uani 1 1 d . . . . .
H3A H 0.603736 -0.539567 0.374551 0.036 Uiso 1 1 calc R U . . .
N4 N 0.4397(4) -0.2637(3) 0.0787(2) 0.0240(6) Uani 1 1 d . . . . .
C1 C 1.2347(5) -0.8940(4) 0.7961(3) 0.0256(7) Uani 1 1 d . . . . .
H1A H 1.133887 -0.887825 0.856637 0.031 Uiso 1 1 calc R U . . .
C2 C 1.1882(5) -0.8365(4) 0.6898(2) 0.0242(7) Uani 1 1 d . . . . .
C3 C 1.3394(5) -0.8487(4) 0.6011(3) 0.0295(8) Uani 1 1 d . . . . .
H3B H 1.315330 -0.809246 0.528896 0.035 Uiso 1 1 calc R U . . .
C4 C 1.5275(5) -0.9201(4) 0.6206(3) 0.0331(8) Uani 1 1 d . . . . .
H4B H 1.630743 -0.933208 0.561754 0.040 Uiso 1 1 calc R U . . .
C5 C 1.5598(5) -0.9718(4) 0.7287(3) 0.0286(8) Uani 1 1 d . . . . .
H5A H 1.686619 -1.018149 0.741016 0.034 Uiso 1 1 calc R U . . .
C6 C 0.9786(5) -0.7617(4) 0.6770(3) 0.0357(9) Uani 1 1 d . . . . .
H6A H 0.899795 -0.814407 0.741028 0.043 Uiso 1 1 calc R U . . .
H6B H 0.938067 -0.643965 0.674365 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8237(5) -0.6688(4) 0.5135(3) 0.0264(7) Uani 1 1 d . . . . .
C8 C 0.8207(5) -0.7273(4) 0.4137(2) 0.0249(7) Uani 1 1 d . . . . .
C9 C 0.6453(5) -0.6825(4) 0.2699(3) 0.0319(8) Uani 1 1 d . . . . .
H9A H 0.588739 -0.773249 0.302788 0.038 Uiso 1 1 calc R U . . .
H9B H 0.769130 -0.723999 0.224628 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5142(5) -0.5432(4) 0.1958(2) 0.0238(7) Uani 1 1 d . . . . .
C11 C 0.3636(5) -0.5674(4) 0.1682(3) 0.0308(8) Uani 1 1 d . . . . .
H11A H 0.335668 -0.668145 0.198631 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2540(5) -0.4408(4) 0.0947(3) 0.0315(8) Uani 1 1 d . . . . .
H12A H 0.154234 -0.456515 0.073904 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2953(5) -0.2923(4) 0.0535(3) 0.0267(7) Uani 1 1 d . . . . .
H13A H 0.219439 -0.207064 0.005632 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5477(4) -0.3902(4) 0.1481(2) 0.0249(7) Uani 1 1 d . . . . .
H14A H 0.650698 -0.373422 0.164880 0.030 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
Cd N4 2.391(3) 2_746 ?
Cd N4 2.391(3) 1_646 ?
Cd N1 2.502(3) 2_837 ?
Cd N1 2.502(3) . ?
Cd Br 2.6937(13) 2_837 ?
Cd Br 2.6937(13) . ?
O1 C7 1.223(4) . ?
O2 C8 1.222(4) . ?
N1 C5 1.331(4) . ?
N1 C1 1.347(4) . ?
N2 C7 1.330(4) . ?
N2 C6 1.459(4) . ?
N2 H2A 0.8600 . ?
N3 C8 1.333(4) . ?
N3 C9 1.456(4) . ?
N3 H3A 0.8600 . ?
N4 C13 1.340(4) . ?
N4 C14 1.352(4) . ?
C1 C2 1.399(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.379(4) . ?
C2 C6 1.510(4) . ?
C3 C4 1.385(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.543(4) . ?
C9 C10 1.518(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.380(4) . ?
C10 C14 1.384(4) . ?
C11 C12 1.388(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.369(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?

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
N4 Cd N4 180.0 2_746 1_646 ?
N4 Cd N1 95.12(8) 2_746 2_837 ?
N4 Cd N1 84.88(8) 1_646 2_837 ?
N4 Cd N1 84.88(8) 2_746 . ?
N4 Cd N1 95.12(8) 1_646 . ?
N1 Cd N1 180.0 2_837 . ?
N4 Cd Br 88.84(7) 2_746 2_837 ?
N4 Cd Br 91.16(7) 1_646 2_837 ?
N1 Cd Br 90.33(7) 2_837 2_837 ?
N1 Cd Br 89.67(7) . 2_837 ?
N4 Cd Br 91.16(7) 2_746 . ?
N4 Cd Br 88.84(7) 1_646 . ?
N1 Cd Br 89.67(7) 2_837 . ?
N1 Cd Br 90.33(7) . . ?
Br Cd Br 180.0 2_837 . ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Cd 118.5(2) . . ?
C1 N1 Cd 123.0(2) . . ?
C7 N2 C6 123.6(3) . . ?
C7 N2 H2A 118.2 . . ?
C6 N2 H2A 118.2 . . ?
C8 N3 C9 120.1(3) . . ?
C8 N3 H3A 120.0 . . ?
C9 N3 H3A 120.0 . . ?
C13 N4 C14 117.0(3) . . ?
C13 N4 Cd 120.17(19) . 1_464 ?
C14 N4 Cd 122.86(19) . 1_464 ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C6 123.3(3) . . ?
C1 C2 C6 119.3(3) . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3B 120.3 . . ?
C4 C3 H3B 120.3 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4B 120.4 . . ?
C5 C4 H4B 120.4 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C2 111.7(3) . . ?
N2 C6 H6A 109.3 . . ?
C2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C2 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 126.3(3) . . ?
O1 C7 C8 121.9(3) . . ?
N2 C7 C8 111.8(3) . . ?
O2 C8 N3 124.7(3) . . ?
O2 C8 C7 120.7(3) . . ?
N3 C8 C7 114.5(3) . . ?
N3 C9 C10 113.5(3) . . ?
N3 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C14 117.3(3) . . ?
C11 C10 C9 121.2(3) . . ?
C14 C10 C9 121.4(3) . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
N4 C13 C12 123.2(3) . . ?
N4 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
N4 C14 C10 123.9(3) . . ?
N4 C14 H14A 118.0 . . ?
C10 C14 H14A 118.0 . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2445345'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 Hg2 I4 N4 O2'
_chemical_formula_weight         1235.17

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   38.197(2)
_cell_length_b                   4.6289(2)
_cell_length_c                   17.4981(9)
_cell_angle_alpha                90
_cell_angle_beta                 116.5188(16)
_cell_angle_gamma                90
_cell_volume                     2768.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7266
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.30

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.964
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.559
_shelx_estimated_absorpt_T_min   0.025
_shelx_estimated_absorpt_T_max   0.305
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.1754
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16135
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.328
_diffrn_reflns_theta_max         28.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3481
_reflns_number_gt                2729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0300P)²+2.9329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00085(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3481
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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
Hg Hg -0.16192(2) 1.09812(6) -0.20410(2) 0.05429(11) Uani 1 1 d . . . . .
I1 I -0.21846(2) 0.80043(10) -0.32258(3) 0.06702(15) Uani 1 1 d . . . . .
I2 I -0.10482(2) 1.48337(8) -0.15724(2) 0.04718(12) Uani 1 1 d . . . . .
O O -0.0400(3) 0.6254(12) 0.1307(8) 0.211(6) Uani 1 1 d . . . . .
N1 N -0.16108(14) 0.9742(11) -0.0719(3) 0.0502(12) Uani 1 1 d . . . . .
N2 N -0.05393(16) 1.0682(11) 0.1469(3) 0.0566(13) Uani 1 1 d . . . . .
H2A H -0.047626 1.247622 0.149687 0.068 Uiso 1 1 calc R U . . .
C1 C -0.18878(19) 0.8024(15) -0.0697(5) 0.0615(17) Uani 1 1 d . . . . .
H1A H -0.210701 0.758993 -0.120386 0.074 Uiso 1 1 calc R U . . .
C2 C -0.1856(2) 0.6881(17) 0.0060(5) 0.074(2) Uani 1 1 d . . . . .
H2B H -0.205379 0.573314 0.006968 0.088 Uiso 1 1 calc R U . . .
C3 C -0.1527(2) 0.7475(14) 0.0796(4) 0.0613(17) Uani 1 1 d . . . . .
H3A H -0.149855 0.669194 0.130981 0.074 Uiso 1 1 calc R U . . .
C4 C -0.12363(19) 0.9211(12) 0.0788(4) 0.0492(14) Uani 1 1 d . . . . .
C5 C -0.12929(19) 1.0317(13) 0.0013(4) 0.0538(15) Uani 1 1 d . . . . .
H5A H -0.110175 1.152097 -0.000486 0.065 Uiso 1 1 calc R U . . .
C6 C -0.0882(2) 0.9876(16) 0.1590(4) 0.071(2) Uani 1 1 d . . . . .
H6A H -0.094225 1.144621 0.187852 0.085 Uiso 1 1 calc R U . . .
H6B H -0.081646 0.819826 0.195982 0.085 Uiso 1 1 calc R U . . .
C7 C -0.0327(3) 0.8768(14) 0.1322(7) 0.088(3) Uani 1 1 d . . . . .
C8 C -0.0015(2) 0.9895(16) 0.1087(5) 0.077(2) Uani 1 1 d . . . . .
H8A H 0.003035 1.192872 0.123091 0.092 Uiso 1 1 calc R U . . .
H8B H 0.022767 0.886336 0.140967 0.092 Uiso 1 1 calc R U . . .
C9 C -0.0145(2) 0.9492(14) 0.0142(6) 0.076(2) Uani 1 1 d . . . . .
H9A H -0.019625 0.745731 0.000399 0.091 Uiso 1 1 calc R U . . .
H9B H -0.038844 1.052952 -0.017311 0.091 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
Hg N1 2.370(5) . ?
Hg I1 2.6198(5) . ?
Hg I2 2.6481(4) . ?
O C7 1.195(9) . ?
N1 C1 1.338(8) . ?
N1 C5 1.340(8) . ?
N2 C7 1.303(9) . ?
N2 C6 1.464(9) . ?
N2 H2A 0.8600 . ?
C1 C2 1.381(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.367(10) . ?
C2 H2B 0.9300 . ?
C3 C4 1.374(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(8) . ?
C4 C6 1.483(9) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.513(12) . ?
C8 C9 1.512(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.479(15) 5_575 ?
C9 H9A 0.9700 . ?
C9 H9B 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
N1 Hg I1 107.00(12) . . ?
N1 Hg I2 102.15(12) . . ?
I1 Hg I2 150.839(18) . . ?
C1 N1 C5 118.8(5) . . ?
C1 N1 Hg 120.4(4) . . ?
C5 N1 Hg 119.8(4) . . ?
C7 N2 C6 122.1(6) . . ?
C7 N2 H2A 118.9 . . ?
C6 N2 H2A 118.9 . . ?
N1 C1 C2 121.6(6) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 118.4(6) . . ?
C3 C2 H2B 120.8 . . ?
C1 C2 H2B 120.8 . . ?
C2 C3 C4 121.0(6) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 117.1(6) . . ?
C5 C4 C6 122.1(6) . . ?
C3 C4 C6 120.8(6) . . ?
N1 C5 C4 123.1(6) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C4 114.5(5) . . ?
N2 C6 H6A 108.6 . . ?
C4 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C4 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O C7 N2 120.4(9) . . ?
O C7 C8 122.4(9) . . ?
N2 C7 C8 117.0(6) . . ?
C9 C8 C7 109.9(7) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C9 C8 113.5(8) 5_575 . ?
C9 C9 H9A 108.9 5_575 . ?
C8 C9 H9A 108.9 . . ?
C9 C9 H9B 108.9 5_575 . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?

_refine_diff_density_max         1.429
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2445342'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Cd I2 N4 O2'
_chemical_formula_weight         636.49

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'
Cd Cd -0.8075 1.2024 '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'

_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                   8.9922(8)
_cell_length_b                   11.0373(11)
_cell_length_c                   11.2843(11)
_cell_angle_alpha                93.850(2)
_cell_angle_beta                 112.8580(19)
_cell_angle_gamma                111.5981(19)
_cell_volume                     930.25(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3605
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      24.93

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.505
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15503
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         28.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4710
_reflns_number_gt                2675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0179P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4710
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.001
_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
Cd Cd -0.19949(6) 0.64976(5) 0.75489(4) 0.03699(14) Uani 1 1 d . . . . .
I1 I -0.31919(6) 0.51192(5) 0.91217(4) 0.04890(14) Uani 1 1 d . . . . .
I2 I -0.37020(6) 0.73415(5) 0.54837(5) 0.05454(15) Uani 1 1 d . . . . .
O1 O -0.2766(6) 0.1329(4) 0.5865(4) 0.0526(13) Uani 1 1 d . . . . .
O2 O -0.1721(6) 0.0078(4) 0.3530(4) 0.0556(13) Uani 1 1 d . . . . .
N1 N -0.0176(6) 0.5722(5) 0.7116(4) 0.0342(12) Uani 1 1 d . . . . .
N2 N -0.0078(7) 0.1759(5) 0.5937(5) 0.0427(14) Uani 1 1 d . . . . .
H2A H 0.046640 0.153845 0.554247 0.051 Uiso 1 1 calc R U . . .
N3 N -0.4425(6) -0.0263(5) 0.3389(5) 0.0405(13) Uani 1 1 d . . . . .
H3A H -0.497767 -0.001339 0.375704 0.049 Uiso 1 1 calc R U . . .
N4 N -0.9461(6) -0.1624(5) -0.0941(5) 0.0396(13) Uani 1 1 d . . . . .
C1 C 0.0963(8) 0.6533(6) 0.6723(6) 0.0409(16) Uani 1 1 d . . . . .
H1A H 0.096023 0.736400 0.663210 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2151(8) 0.6192(7) 0.6443(6) 0.0468(18) Uani 1 1 d . . . . .
H2B H 0.290885 0.676824 0.614826 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2176(8) 0.4983(7) 0.6612(6) 0.0449(17) Uani 1 1 d . . . . .
H3B H 0.296568 0.473293 0.643774 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1024(8) 0.4121(6) 0.7046(5) 0.0345(15) Uani 1 1 d . . . . .
C5 C -0.0131(8) 0.4548(6) 0.7270(6) 0.0323(14) Uani 1 1 d . . . . .
H5A H -0.092455 0.398159 0.754420 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0989(8) 0.2775(6) 0.7206(6) 0.0472(18) Uani 1 1 d . . . . .
H6A H 0.220083 0.285435 0.758383 0.057 Uiso 1 1 calc R U . . .
H6B H 0.049356 0.248508 0.781744 0.057 Uiso 1 1 calc R U . . .
C7 C -0.1845(8) 0.1169(6) 0.5376(6) 0.0334(15) Uani 1 1 d . . . . .
C8 C -0.2678(8) 0.0258(6) 0.3987(6) 0.0332(15) Uani 1 1 d . . . . .
C9 C -0.5451(8) -0.1245(6) 0.2128(6) 0.0478(18) Uani 1 1 d . . . . .
H9A H -0.614532 -0.209279 0.225218 0.057 Uiso 1 1 calc R U . . .
H9B H -0.463095 -0.138354 0.183515 0.057 Uiso 1 1 calc R U . . .
C10 C -0.6700(8) -0.0861(6) 0.1050(6) 0.0358(15) Uani 1 1 d . . . . .
C11 C -0.6332(9) 0.0446(7) 0.0943(7) 0.0528(19) Uani 1 1 d . . . . .
H11A H -0.528472 0.115269 0.157192 0.063 Uiso 1 1 calc R U . . .
C12 C -0.7534(10) 0.0700(7) -0.0110(7) 0.057(2) Uani 1 1 d . . . . .
H12A H -0.730338 0.157731 -0.018709 0.068 Uiso 1 1 calc R U . . .
C13 C -0.9070(9) -0.0358(7) -0.1037(6) 0.0438(17) Uani 1 1 d . . . . .
H13A H -0.985817 -0.018546 -0.175128 0.053 Uiso 1 1 calc R U . . .
C14 C -0.8300(8) -0.1848(6) 0.0085(6) 0.0394(16) Uani 1 1 d . . . . .
H14A H -0.858719 -0.273196 0.015462 0.047 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
Cd N1 2.290(5) . ?
Cd N4 2.330(5) 1_666 ?
Cd I2 2.6869(6) . ?
Cd I1 2.6952(6) . ?
O1 C7 1.213(6) . ?
O2 C8 1.226(6) . ?
N1 C5 1.331(7) . ?
N1 C1 1.334(7) . ?
N2 C7 1.323(7) . ?
N2 C6 1.467(7) . ?
N2 H2A 0.8600 . ?
N3 C8 1.309(7) . ?
N3 C9 1.446(7) . ?
N3 H3A 0.8600 . ?
N4 C13 1.332(7) . ?
N4 C14 1.334(7) . ?
C1 C2 1.388(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.368(8) . ?
C2 H2B 0.9300 . ?
C3 C4 1.395(8) . ?
C3 H3B 0.9300 . ?
C4 C5 1.384(8) . ?
C4 C6 1.499(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.533(8) . ?
C9 C10 1.509(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.382(8) . ?
C10 C14 1.383(8) . ?
C11 C12 1.388(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.376(8) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?

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
N1 Cd N4 88.87(17) . 1_666 ?
N1 Cd I2 110.25(12) . . ?
N4 Cd I2 107.20(13) 1_666 . ?
N1 Cd I1 109.18(13) . . ?
N4 Cd I1 103.04(12) 1_666 . ?
I2 Cd I1 130.02(2) . . ?
C5 N1 C1 118.0(5) . . ?
C5 N1 Cd 125.0(4) . . ?
C1 N1 Cd 117.0(4) . . ?
C7 N2 C6 122.6(5) . . ?
C7 N2 H2A 118.7 . . ?
C6 N2 H2A 118.7 . . ?
C8 N3 C9 121.7(5) . . ?
C8 N3 H3A 119.1 . . ?
C9 N3 H3A 119.1 . . ?
C13 N4 C14 118.0(5) . . ?
C13 N4 Cd 125.2(4) . 1_444 ?
C14 N4 Cd 116.8(4) . 1_444 ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2B 120.9 . . ?
C1 C2 H2B 120.9 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3B 119.8 . . ?
C4 C3 H3B 119.8 . . ?
C5 C4 C3 116.7(6) . . ?
C5 C4 C6 121.7(6) . . ?
C3 C4 C6 121.6(6) . . ?
N1 C5 C4 123.9(6) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
N2 C6 C4 111.9(5) . . ?
N2 C6 H6A 109.2 . . ?
C4 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C4 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 125.2(6) . . ?
O1 C7 C8 121.4(5) . . ?
N2 C7 C8 113.4(5) . . ?
O2 C8 N3 125.9(6) . . ?
O2 C8 C7 120.2(5) . . ?
N3 C8 C7 113.9(5) . . ?
N3 C9 C10 114.3(5) . . ?
N3 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N3 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C14 116.4(6) . . ?
C11 C10 C9 123.7(6) . . ?
C14 C10 C9 119.9(6) . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
N4 C13 C12 121.9(6) . . ?
N4 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
N4 C14 C10 124.7(6) . . ?
N4 C14 H14A 117.7 . . ?
C10 C14 H14A 117.7 . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2445341'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 I2 N4 O2 Zn'
_chemical_formula_weight         589.46

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'
Zn Zn 0.2839 1.4301 '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'

_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                   8.61(2)
_cell_length_b                   10.55(3)
_cell_length_c                   10.87(3)
_cell_angle_alpha                94.51(6)
_cell_angle_beta                 112.25(6)
_cell_angle_gamma                110.10(8)
_cell_volume                     833(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1176
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      22.43

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.191
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.625
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.4823
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11101
_diffrn_reflns_av_unetI/netI     0.2765
_diffrn_reflns_av_R_equivalents  0.2605
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3279
_reflns_number_gt                1309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0183P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3279
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2360
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Zn Zn 1.1622(3) 0.8346(2) 0.7289(2) 0.0342(6) Uani 1 1 d . . . . .
I1 I 1.30475(18) 0.97179(14) 0.59625(14) 0.0442(4) Uani 1 1 d . . . . .
I2 I 1.34215(19) 0.75846(15) 0.92370(15) 0.0515(5) Uani 1 1 d . . . . .
O1 O 0.164(2) 0.4884(14) 0.1465(15) 0.064(5) Uani 1 1 d . . . . .
O2 O 0.2768(19) 0.3676(15) -0.0866(14) 0.069(5) Uani 1 1 d . . . . .
N1 N 0.9438(18) 0.6704(14) 0.5937(14) 0.027(3) Uani 1 1 d . . . . .
N2 N 0.441(2) 0.5341(17) 0.1582(16) 0.052(5) Uani 1 1 d . . . . .
H2A H 0.500614 0.512180 0.118237 0.062 Uiso 1 1 calc R U . . .
N3 N 0.010(2) 0.3250(15) -0.0880(17) 0.046(5) Uani 1 1 d . . . . .
H3A H -0.045001 0.345744 -0.043164 0.055 Uiso 1 1 calc R U . . .
N4 N 0.0153(18) -0.0790(14) -0.2185(14) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.910(3) 0.544(2) 0.601(2) 0.052(4) Uani 1 1 d . . . . .
H1A H 0.992049 0.524994 0.674125 0.062 Uiso 1 1 calc R U . . .
C2 C 0.761(3) 0.439(2) 0.506(2) 0.052(4) Uani 1 1 d . . . . .
H2B H 0.742496 0.348205 0.511577 0.062 Uiso 1 1 calc R U . . .
C3 C 0.638(3) 0.464(2) 0.405(2) 0.054(6) Uani 1 1 d . . . . .
H3B H 0.528436 0.390406 0.345503 0.065 Uiso 1 1 calc R U . . .
C4 C 0.668(3) 0.593(2) 0.3875(17) 0.030(5) Uani 1 1 d . . . . .
C5 C 0.825(2) 0.6928(18) 0.4891(18) 0.030(5) Uani 1 1 d . . . . .
H5A H 0.848911 0.784719 0.483913 0.035 Uiso 1 1 calc R U . . .
C6 C 0.538(3) 0.6318(19) 0.2817(19) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.452692 0.644798 0.313793 0.056 Uiso 1 1 calc R U . . .
H6B H 0.605482 0.719936 0.267729 0.056 Uiso 1 1 calc R U . . .
C7 C 0.264(3) 0.474(2) 0.101(2) 0.047(6) Uani 1 1 d . . . . .
C8 C 0.187(3) 0.385(2) -0.040(2) 0.047(3) Uani 1 1 d . . . . .
C9 C -0.094(2) 0.2234(19) -0.2180(17) 0.042(5) Uani 1 1 d . . . . .
H9A H -0.038079 0.252766 -0.279179 0.050 Uiso 1 1 calc R U . . .
H9B H -0.217560 0.218974 -0.258822 0.050 Uiso 1 1 calc R U . . .
C10 C -0.101(3) 0.0848(18) -0.2035(17) 0.035(5) Uani 1 1 d . . . . .
C11 C -0.213(2) 0.001(2) -0.1600(19) 0.044(5) Uani 1 1 d . . . . .
H11A H -0.291809 0.030278 -0.137753 0.053 Uiso 1 1 calc R U . . .
C12 C -0.216(3) -0.121(2) -0.1478(19) 0.047(3) Uani 1 1 d . . . . .
H12A H -0.296124 -0.179720 -0.118623 0.056 Uiso 1 1 calc R U . . .
C13 C -0.098(2) -0.1635(18) -0.1786(18) 0.035(5) Uani 1 1 d . . . . .
H13A H -0.097891 -0.250796 -0.171212 0.042 Uiso 1 1 calc R U . . .
C14 C 0.011(2) 0.0381(19) -0.2333(17) 0.040(5) Uani 1 1 d . . . . .
H14A H 0.088989 0.094149 -0.265990 0.048 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
Zn N1 1.991(15) . ?
Zn N4 2.004(13) 1_666 ?
Zn I1 2.476(5) . ?
Zn I2 2.484(5) . ?
O1 C7 1.20(2) . ?
O2 C8 1.12(2) . ?
N1 C1 1.28(2) . ?
N1 C5 1.314(19) . ?
N2 C7 1.29(2) . ?
N2 C6 1.38(2) . ?
N2 H2A 0.8600 . ?
N3 C8 1.30(2) . ?
N3 C9 1.45(2) . ?
N3 H3A 0.8600 . ?
N4 C14 1.269(19) . ?
N4 C13 1.309(18) . ?
C1 C2 1.34(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.32(2) . ?
C2 H2B 0.9300 . ?
C3 C4 1.34(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.37(2) . ?
C4 C6 1.47(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.49(3) . ?
C9 C10 1.46(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.33(2) . ?
C10 C14 1.35(2) . ?
C11 C12 1.30(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.37(2) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?

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
N1 Zn N4 94.5(6) . 1_666 ?
N1 Zn I1 106.5(4) . . ?
N4 Zn I1 110.4(4) 1_666 . ?
N1 Zn I2 109.7(4) . . ?
N4 Zn I2 110.7(4) 1_666 . ?
I1 Zn I2 121.5(2) . . ?
C1 N1 C5 117.3(17) . . ?
C1 N1 Zn 124.7(14) . . ?
C5 N1 Zn 118.0(12) . . ?
C7 N2 C6 122.5(19) . . ?
C7 N2 H2A 118.7 . . ?
C6 N2 H2A 118.7 . . ?
C8 N3 C9 119.2(17) . . ?
C8 N3 H3A 120.4 . . ?
C9 N3 H3A 120.4 . . ?
C14 N4 C13 120.4(15) . . ?
C14 N4 Zn 126.5(13) . 1_444 ?
C13 N4 Zn 112.7(12) . 1_444 ?
N1 C1 C2 121(2) . . ?
N1 C1 H1A 119.4 . . ?
C2 C1 H1A 119.4 . . ?
C3 C2 C1 121(2) . . ?
C3 C2 H2B 119.7 . . ?
C1 C2 H2B 119.7 . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3B 119.5 . . ?
C4 C3 H3B 119.5 . . ?
C3 C4 C5 113.8(18) . . ?
C3 C4 C6 125.4(19) . . ?
C5 C4 C6 120.3(17) . . ?
N1 C5 C4 125.6(16) . . ?
N1 C5 H5A 117.2 . . ?
C4 C5 H5A 117.2 . . ?
N2 C6 C4 113.0(16) . . ?
N2 C6 H6A 109.0 . . ?
C4 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 N2 127(2) . . ?
O1 C7 C8 120(2) . . ?
N2 C7 C8 113(2) . . ?
O2 C8 N3 128(2) . . ?
O2 C8 C7 122(2) . . ?
N3 C8 C7 109(2) . . ?
N3 C9 C10 112.2(14) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C14 117.2(18) . . ?
C11 C10 C9 123.0(18) . . ?
C14 C10 C9 119.8(18) . . ?
C12 C11 C10 121.2(19) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 119.3(18) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
N4 C13 C12 119.1(16) . . ?
N4 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
N4 C14 C10 122.7(18) . . ?
N4 C14 H14A 118.6 . . ?
C10 C14 H14A 118.6 . . ?

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
C5 N1 C1 C2 0(3) . . . . ?
Zn N1 C1 C2 179.9(14) . . . . ?
N1 C1 C2 C3 -3(3) . . . . ?
C1 C2 C3 C4 6(3) . . . . ?
C2 C3 C4 C5 -6(3) . . . . ?
C2 C3 C4 C6 -177.8(18) . . . . ?
C1 N1 C5 C4 0(3) . . . . ?
Zn N1 C5 C4 -179.9(13) . . . . ?
C3 C4 C5 N1 3(3) . . . . ?
C6 C4 C5 N1 175.2(16) . . . . ?
C7 N2 C6 C4 122(2) . . . . ?
C3 C4 C6 N2 -38(3) . . . . ?
C5 C4 C6 N2 151.1(17) . . . . ?
C6 N2 C7 O1 -4(3) . . . . ?
C6 N2 C7 C8 173.3(16) . . . . ?
C9 N3 C8 O2 0(3) . . . . ?
C9 N3 C8 C7 -174.6(15) . . . . ?
O1 C7 C8 O2 -179(2) . . . . ?
N2 C7 C8 O2 3(3) . . . . ?
O1 C7 C8 N3 -5(3) . . . . ?
N2 C7 C8 N3 177.8(17) . . . . ?
C8 N3 C9 C10 84(2) . . . . ?
N3 C9 C10 C11 79(2) . . . . ?
N3 C9 C10 C14 -100.4(19) . . . . ?
C14 C10 C11 C12 -1(3) . . . . ?
C9 C10 C11 C12 -179.7(17) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C14 N4 C13 C12 -3(3) . . . . ?
Zn N4 C13 C12 -175.9(14) 1_444 . . . ?
C11 C12 C13 N4 0(3) . . . . ?
C13 N4 C14 C10 3(3) . . . . ?
Zn N4 C14 C10 175.4(13) 1_444 . . . ?
C11 C10 C14 N4 -1(3) . . . . ?
C9 C10 C14 N4 177.6(16) . . . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.254

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2445344'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Hg I2 N4 O2'
_chemical_formula_weight         724.68

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   8.5935(6)
_cell_length_b                   5.1210(4)
_cell_length_c                   21.3841(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.260(2)
_cell_angle_gamma                90
_cell_volume                     928.79(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2981
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.54

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.622
_shelx_estimated_absorpt_T_min   0.128
_shelx_estimated_absorpt_T_max   0.389
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.2971
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6074
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1838
_reflns_number_gt                1488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1838
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Hg Hg 0.250000 0.48779(8) 0.250000 0.04616(18) Uani 1 2 d S T P . .
I I 0.47696(7) 0.60662(15) 0.18433(3) 0.0707(2) Uani 1 1 d . . . . .
O O 0.8674(5) -0.7599(8) 0.4897(3) 0.0457(13) Uani 1 1 d . . . . .
N1 N 0.4079(7) 0.1915(12) 0.3261(3) 0.0440(15) Uani 1 1 d . . . . .
N2 N 0.8220(6) -0.3301(10) 0.4738(3) 0.0369(14) Uani 1 1 d . . . . .
H2A H 0.864257 -0.178277 0.472691 0.044 Uiso 1 1 calc R U . . .
C1 C 0.5558(9) 0.1268(19) 0.3229(4) 0.054(2) Uani 1 1 d . . . . .
H1A H 0.604518 0.203251 0.291614 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6402(10) -0.0481(17) 0.3636(4) 0.056(2) Uani 1 1 d . . . . .
H2B H 0.742533 -0.092232 0.358750 0.067 Uiso 1 1 calc R U . . .
C3 C 0.5733(7) -0.1586(13) 0.4119(4) 0.0403(17) Uani 1 1 d . . . . .
C4 C 0.4208(9) -0.0892(17) 0.4155(5) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.370476 -0.159562 0.447051 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3415(9) 0.0861(17) 0.3721(4) 0.051(2) Uani 1 1 d . . . . .
H5A H 0.238291 0.131333 0.375354 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6527(8) -0.3586(14) 0.4583(4) 0.048(2) Uani 1 1 d . . . . .
H6A H 0.607868 -0.346933 0.497015 0.057 Uiso 1 1 calc R U . . .
H6B H 0.629214 -0.531351 0.440631 0.057 Uiso 1 1 calc R U . . .
C7 C 0.9113(7) -0.5347(12) 0.4897(3) 0.0316(15) Uani 1 1 d . . . . .


_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
Hg N1 2.466(6) . ?
Hg N1 2.466(6) 2 ?
Hg I 2.6510(6) . ?
Hg I 2.6511(6) 2 ?
O C7 1.213(8) . ?
N1 C1 1.327(9) . ?
N1 C5 1.328(10) . ?
N2 C7 1.311(8) . ?
N2 C6 1.447(8) . ?
N2 H2A 0.8600 . ?
C1 C2 1.373(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(11) . ?
C2 H2B 0.9300 . ?
C3 C4 1.372(10) . ?
C3 C6 1.510(9) . ?
C4 C5 1.389(11) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.558(12) 3_746 ?

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
N1 Hg N1 104.1(3) . 2 ?
N1 Hg I 96.74(15) . . ?
N1 Hg I 99.50(15) 2 . ?
N1 Hg I 99.50(15) . 2 ?
N1 Hg I 96.74(15) 2 2 ?
I Hg I 153.46(4) . 2 ?
C1 N1 C5 117.8(7) . . ?
C1 N1 Hg 123.3(5) . . ?
C5 N1 Hg 118.9(5) . . ?
C7 N2 C6 120.3(5) . . ?
C7 N2 H2A 119.9 . . ?
C6 N2 H2A 119.9 . . ?
N1 C1 C2 122.8(8) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2B 120.0 . . ?
C3 C2 H2B 120.0 . . ?
C4 C3 C2 116.9(7) . . ?
C4 C3 C6 118.2(7) . . ?
C2 C3 C6 124.8(7) . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N1 C5 C4 122.3(7) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
N2 C6 C3 114.5(6) . . ?
N2 C6 H6A 108.6 . . ?
C3 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C3 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O C7 N2 126.2(6) . . ?
O C7 C7 120.5(7) . 3_746 ?
N2 C7 C7 113.3(6) . 3_746 ?

_refine_diff_density_max         0.978
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2445349'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H28 Br2 Cd2 N8 O8'
_chemical_formula_weight         1013.22

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.2630(5)
_cell_length_b                   24.8667(15)
_cell_length_c                   9.4656(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.88
_cell_angle_gamma                90
_cell_volume                     1749.89(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.52

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.559
_shelx_estimated_absorpt_T_min   0.269
_shelx_estimated_absorpt_T_max   0.717
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5013
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23987
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.638
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3443
_reflns_number_gt                2997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0183P)²+1.1855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3443
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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
Cd Cd 0.28693(3) 0.04941(2) 0.44086(3) 0.02656(7) Uani 1 1 d . . . . .
Br Br 0.64002(4) 0.06172(2) 0.61407(4) 0.02986(9) Uani 1 1 d . . . . .
O1 O 0.6784(4) 0.16104(9) 0.1725(3) 0.0471(6) Uani 1 1 d . . . . .
O2 O 0.7354(3) 0.20779(9) -0.1510(2) 0.0353(5) Uani 1 1 d . . . . .
O3 O 0.2221(3) 0.01572(9) 0.6325(2) 0.0315(5) Uani 1 1 d . . . . .
O4 O 0.0149(3) -0.02881(9) 0.6743(2) 0.0327(5) Uani 1 1 d . . . . .
N1 N 0.2660(3) 0.07236(11) 0.2004(3) 0.0318(6) Uani 1 1 d . . . . .
N2 N 0.6203(3) 0.11825(10) -0.0537(3) 0.0306(6) Uani 1 1 d . . . . .
H2A H 0.621520 0.120478 -0.143924 0.037 Uiso 1 1 calc R U . . .
N3 N 0.7742(4) 0.25066(10) 0.0734(3) 0.0323(6) Uani 1 1 d . . . . .
H3A H 0.774711 0.246902 0.163912 0.039 Uiso 1 1 calc R U . . .
N4 N 1.2160(3) 0.36128(10) -0.0064(3) 0.0348(6) Uani 1 1 d . . . . .
C1 C 0.1122(4) 0.09137(16) 0.0888(4) 0.0460(9) Uani 1 1 d . . . . .
H1A H 0.013960 0.095267 0.111379 0.055 Uiso 1 1 calc R U . . .
C2 C 0.0934(5) 0.10525(18) -0.0565(4) 0.0577(11) Uani 1 1 d . . . . .
H2B H -0.014378 0.119348 -0.130921 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2382(5) 0.09794(15) -0.0912(4) 0.0453(9) Uani 1 1 d . . . . .
H3B H 0.227468 0.106520 -0.190532 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3976(4) 0.07803(11) 0.0209(3) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.4061(4) 0.06623(11) 0.1665(3) 0.0274(6) Uani 1 1 d . . . . .
H5A H 0.513917 0.053473 0.244450 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5591(4) 0.06874(12) -0.0108(4) 0.0322(7) Uani 1 1 d . . . . .
H6A H 0.656002 0.053710 0.082196 0.039 Uiso 1 1 calc R U . . .
H6B H 0.528381 0.042852 -0.095297 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6739(4) 0.15967(12) 0.0420(3) 0.0284(6) Uani 1 1 d . . . . .
C8 C 0.7310(4) 0.20879(11) -0.0242(3) 0.0264(6) Uani 1 1 d . . . . .
C9 C 0.8205(4) 0.30250(12) 0.0303(4) 0.0321(7) Uani 1 1 d . . . . .
H9A H 0.810023 0.329728 0.099248 0.038 Uiso 1 1 calc R U . . .
H9B H 0.733649 0.311033 -0.075901 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0056(4) 0.30550(12) 0.0385(3) 0.0292(7) Uani 1 1 d . . . . .
C11 C 1.1311(5) 0.26490(14) 0.0898(5) 0.0548(11) Uani 1 1 d . . . . .
H11A H 1.104114 0.232401 0.123345 0.066 Uiso 1 1 calc R U . . .
C12 C 1.2972(5) 0.27263(16) 0.0914(6) 0.0716(15) Uani 1 1 d . . . . .
H12A H 1.382911 0.245398 0.125158 0.086 Uiso 1 1 calc R U . . .
C13 C 1.3343(5) 0.32131(15) 0.0421(5) 0.0552(11) Uani 1 1 d . . . . .
H13A H 1.446209 0.326318 0.042837 0.066 Uiso 1 1 calc R U . . .
C14 C 1.0557(4) 0.35271(12) -0.0096(4) 0.0308(7) Uani 1 1 d . . . . .
H14A H 0.971390 0.380270 -0.046581 0.037 Uiso 1 1 calc R U . . .
C15 C 0.0680(4) -0.00368(11) 0.5883(3) 0.0248(6) Uani 1 1 d . . . . .


_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
Cd O3 2.265(2) . ?
Cd N1 2.279(2) . ?
Cd O4 2.301(2) 3_556 ?
Cd N4 2.404(3) 4_466 ?
Cd Br 2.6681(4) . ?
Cd Br 2.9233(4) 3_656 ?
O1 C7 1.220(3) . ?
O2 C8 1.217(3) . ?
O3 C15 1.251(3) . ?
O4 C15 1.248(3) . ?
N1 C1 1.335(4) . ?
N1 C5 1.338(4) . ?
N2 C7 1.315(4) . ?
N2 C6 1.454(4) . ?
N2 H2A 0.8600 . ?
N3 C8 1.333(4) . ?
N3 C9 1.453(4) . ?
N3 H3A 0.8600 . ?
N4 C13 1.327(4) . ?
N4 C14 1.329(4) . ?
C1 C2 1.360(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.381(4) . ?
C4 C6 1.508(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.538(4) . ?
C9 C10 1.499(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.375(5) . ?
C10 C14 1.386(4) . ?
C11 C12 1.380(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.379(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C15 1.565(6) 3_556 ?

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
O3 Cd N1 162.07(8) . . ?
O3 Cd O4 73.19(7) . 3_556 ?
N1 Cd O4 89.33(8) . 3_556 ?
O3 Cd N4 90.63(8) . 4_466 ?
N1 Cd N4 93.27(9) . 4_466 ?
O4 Cd N4 89.55(8) 3_556 4_466 ?
O3 Cd Br 97.34(5) . . ?
N1 Cd Br 99.85(6) . . ?
O4 Cd Br 170.01(5) 3_556 . ?
N4 Cd Br 93.82(6) 4_466 . ?
O3 Cd Br 86.11(5) . 3_656 ?
N1 Cd Br 89.46(7) . 3_656 ?
O4 Cd Br 88.31(6) 3_556 3_656 ?
N4 Cd Br 176.51(6) 4_466 3_656 ?
Br Cd Br 87.848(11) . 3_656 ?
Cd Br Cd 92.151(11) . 3_656 ?
C15 O3 Cd 115.90(18) . . ?
C15 O4 Cd 114.78(18) . 3_556 ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Cd 120.7(2) . . ?
C5 N1 Cd 121.0(2) . . ?
C7 N2 C6 121.6(2) . . ?
C7 N2 H2A 119.2 . . ?
C6 N2 H2A 119.2 . . ?
C8 N3 C9 121.5(3) . . ?
C8 N3 H3A 119.3 . . ?
C9 N3 H3A 119.3 . . ?
C13 N4 C14 117.6(3) . . ?
C13 N4 Cd 123.6(2) . 4_665 ?
C14 N4 Cd 118.3(2) . 4_665 ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2B 120.7 . . ?
C3 C2 H2B 120.7 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3B 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C6 122.4(3) . . ?
C5 C4 C6 120.2(3) . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C4 111.8(2) . . ?
N2 C6 H6A 109.3 . . ?
C4 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C4 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 124.9(3) . . ?
O1 C7 C8 120.7(3) . . ?
N2 C7 C8 114.4(2) . . ?
O2 C8 N3 125.8(3) . . ?
O2 C8 C7 122.2(3) . . ?
N3 C8 C7 112.0(2) . . ?
N3 C9 C10 114.7(3) . . ?
N3 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N3 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C14 116.8(3) . . ?
C11 C10 C9 125.2(3) . . ?
C14 C10 C9 118.0(3) . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
N4 C13 C12 122.4(3) . . ?
N4 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
N4 C14 C10 124.5(3) . . ?
N4 C14 H14A 117.8 . . ?
C10 C14 H14A 117.8 . . ?
O4 C15 O3 124.8(3) . . ?
O4 C15 C15 117.5(3) . 3_556 ?
O3 C15 C15 117.6(3) . 3_556 ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2445343'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Hg I2 N4 O2'
_chemical_formula_weight         724.68

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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                   8.9249(10)
_cell_length_b                   11.0499(13)
_cell_length_c                   11.3056(13)
_cell_angle_alpha                94.773(3)
_cell_angle_beta                 112.746(2)
_cell_angle_gamma                110.951(2)
_cell_volume                     927.96(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2912
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.42

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.594
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.633
_shelx_estimated_absorpt_T_min   0.204
_shelx_estimated_absorpt_T_max   0.389
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.3998
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15352
_diffrn_reflns_av_unetI/netI     0.1424
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         28.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4687
_reflns_number_gt                2410
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0122P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0100(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4687
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_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
Hg Hg -0.23108(5) 0.64440(4) 0.74890(4) 0.04182(16) Uani 1 1 d . . . . .
I1 I -0.31757(9) 0.51299(7) 0.91569(6) 0.0511(2) Uani 1 1 d . . . . .
I2 I -0.37298(9) 0.73509(8) 0.54448(7) 0.0547(2) Uani 1 1 d . . . . .
O1 O -0.2785(8) 0.1342(7) 0.5841(6) 0.052(2) Uani 1 1 d . . . . .
O2 O -0.1737(8) 0.0062(7) 0.3499(6) 0.057(2) Uani 1 1 d . . . . .
N1 N -0.0251(9) 0.5723(8) 0.7132(7) 0.0353(19) Uani 1 1 d . . . . .
N2 N -0.0069(10) 0.1787(8) 0.5916(7) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.048206 0.159632 0.550276 0.050 Uiso 1 1 calc R U . . .
N3 N -0.4444(10) -0.0285(7) 0.3366(7) 0.040(2) Uani 1 1 d . . . . .
H3A H -0.500239 -0.005520 0.374979 0.049 Uiso 1 1 calc R U . . .
N4 N -0.9535(10) -0.1615(8) -0.0930(7) 0.040(2) Uani 1 1 d . . . . .
C1 C 0.0894(13) 0.6525(10) 0.6734(9) 0.045(3) Uani 1 1 d . . . . .
H1A H 0.086753 0.734420 0.663120 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2100(11) 0.6199(10) 0.6472(9) 0.043(3) Uani 1 1 d . . . . .
H2B H 0.287061 0.678210 0.619811 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2141(12) 0.4984(10) 0.6624(9) 0.042(3) Uani 1 1 d . . . . .
H3B H 0.294942 0.474059 0.645678 0.051 Uiso 1 1 calc R U . . .
C4 C 0.0986(12) 0.4135(10) 0.7024(8) 0.035(2) Uani 1 1 d . . . . .
C5 C -0.0186(11) 0.4548(9) 0.7254(8) 0.038(2) Uani 1 1 d . . . . .
H5A H -0.098360 0.397043 0.751156 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0955(12) 0.2775(9) 0.7175(9) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.217476 0.285480 0.756734 0.056 Uiso 1 1 calc R U . . .
H6B H 0.043665 0.248336 0.776972 0.056 Uiso 1 1 calc R U . . .
C7 C -0.1870(12) 0.1155(9) 0.5374(9) 0.035(2) Uani 1 1 d . . . . .
C8 C -0.2662(13) 0.0260(9) 0.3978(9) 0.035(2) Uani 1 1 d . . . . .
C9 C -0.5489(12) -0.1248(10) 0.2079(9) 0.049(3) Uani 1 1 d . . . . .
H9A H -0.619680 -0.209446 0.218337 0.059 Uiso 1 1 calc R U . . .
H9B H -0.466862 -0.139478 0.178176 0.059 Uiso 1 1 calc R U . . .
C10 C -0.6718(12) -0.0858(10) 0.1025(9) 0.039(2) Uani 1 1 d . . . . .
C11 C -0.6334(13) 0.0434(11) 0.0899(9) 0.055(3) Uani 1 1 d . . . . .
H11A H -0.526381 0.113365 0.151812 0.066 Uiso 1 1 calc R U . . .
C12 C -0.7499(14) 0.0692(11) -0.0118(9) 0.055(3) Uani 1 1 d . . . . .
H12A H -0.722669 0.156490 -0.020339 0.066 Uiso 1 1 calc R U . . .
C13 C -0.9094(13) -0.0344(11) -0.1030(9) 0.050(3) Uani 1 1 d . . . . .
H13A H -0.988307 -0.015827 -0.173058 0.060 Uiso 1 1 calc R U . . .
C14 C -0.8368(11) -0.1837(10) 0.0088(9) 0.040(2) Uani 1 1 d . . . . .
H14A H -0.868139 -0.271050 0.017736 0.048 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
Hg N1 2.396(7) . ?
Hg N4 2.464(8) 1_666 ?
Hg I2 2.6418(8) . ?
Hg I1 2.6533(8) . ?
O1 C7 1.194(9) . ?
O2 C8 1.216(9) . ?
N1 C5 1.337(10) . ?
N1 C1 1.343(11) . ?
N2 C7 1.346(10) . ?
N2 C6 1.441(10) . ?
N2 H2A 0.8600 . ?
N3 C8 1.329(10) . ?
N3 C9 1.450(10) . ?
N3 H3A 0.8600 . ?
N4 C14 1.331(10) . ?
N4 C13 1.343(11) . ?
C1 C2 1.373(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(12) . ?
C2 H2B 0.9300 . ?
C3 C4 1.374(12) . ?
C3 H3B 0.9300 . ?
C4 C5 1.379(11) . ?
C4 C6 1.517(12) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.532(12) . ?
C9 C10 1.491(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.377(13) . ?
C10 C14 1.388(11) . ?
C11 C12 1.352(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.379(12) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?

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
N1 Hg N4 82.9(2) . 1_666 ?
N1 Hg I2 107.34(17) . . ?
N4 Hg I2 104.99(19) 1_666 . ?
N1 Hg I1 105.26(18) . . ?
N4 Hg I1 100.32(18) 1_666 . ?
I2 Hg I1 140.64(3) . . ?
C5 N1 C1 116.4(8) . . ?
C5 N1 Hg 124.9(6) . . ?
C1 N1 Hg 118.6(6) . . ?
C7 N2 C6 121.4(8) . . ?
C7 N2 H2A 119.3 . . ?
C6 N2 H2A 119.3 . . ?
C8 N3 C9 122.8(8) . . ?
C8 N3 H3A 118.6 . . ?
C9 N3 H3A 118.6 . . ?
C14 N4 C13 117.3(8) . . ?
C14 N4 Hg 118.0(6) . 1_444 ?
C13 N4 Hg 124.7(6) . 1_444 ?
N1 C1 C2 123.5(9) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 118.3(9) . . ?
C1 C2 H2B 120.8 . . ?
C3 C2 H2B 120.8 . . ?
C4 C3 C2 119.9(9) . . ?
C4 C3 H3B 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C3 C4 C5 117.5(9) . . ?
C3 C4 C6 121.7(9) . . ?
C5 C4 C6 120.8(9) . . ?
N1 C5 C4 124.4(9) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
N2 C6 C4 111.6(7) . . ?
N2 C6 H6A 109.3 . . ?
C4 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C4 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 N2 125.6(9) . . ?
O1 C7 C8 122.4(9) . . ?
N2 C7 C8 111.6(8) . . ?
O2 C8 N3 124.1(9) . . ?
O2 C8 C7 122.7(9) . . ?
N3 C8 C7 113.2(8) . . ?
N3 C9 C10 115.3(8) . . ?
N3 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C14 116.1(10) . . ?
C11 C10 C9 124.4(9) . . ?
C14 C10 C9 119.5(9) . . ?
C12 C11 C10 120.5(10) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 119.8(10) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
N4 C13 C12 121.6(9) . . ?
N4 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
N4 C14 C10 124.6(10) . . ?
N4 C14 H14A 117.7 . . ?
C10 C14 H14A 117.7 . . ?

_refine_diff_density_max         0.945
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.221

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2445350'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Cd N4 O10'
_chemical_formula_weight         542.77

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   17.859(2)
_cell_length_b                   13.892(2)
_cell_length_c                   10.4606(13)
_cell_angle_alpha                90
_cell_angle_beta                 124.251(3)
_cell_angle_gamma                90
_cell_volume                     2145.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8221
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.16

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.078
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20534
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         28.667
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2726
_reflns_number_gt                2374
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0172P)²+2.7385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2726
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_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
Cd Cd 0.500000 0.39731(2) 0.750000 0.02699(7) Uani 1 2 d S T P . .
O1 O 0.46050(13) 0.11121(13) 0.4091(2) 0.0522(5) Uani 1 1 d . . . . .
O2 O 0.57478(11) 0.51070(12) 0.70200(17) 0.0361(4) Uani 1 1 d . . . . .
O3 O 0.57251(11) 0.59076(12) 0.51564(18) 0.0385(4) Uani 1 1 d . . . . .
O4 O 0.35027(15) 0.16199(15) 0.1033(2) 0.0649(6) Uani 1 1 d . . . . .
H4B H 0.353314 0.219926 0.080415 0.078 Uiso 1 1 d R U . . .
H4C H 0.383584 0.154366 0.200765 0.078 Uiso 1 1 d R U . . .
O5 O 0.33639(15) 0.36075(16) 0.0440(2) 0.0660(6) Uani 1 1 d . . . . .
H5B H 0.284162 0.376280 0.021108 0.079 Uiso 1 1 d R U . . .
H5C H 0.376792 0.390720 0.124888 0.079 Uiso 1 1 d R U . . .
N1 N 0.39899(13) 0.27442(13) 0.7025(2) 0.0318(4) Uani 1 1 d . . . . .
N2 N 0.39664(14) 0.00624(15) 0.4865(2) 0.0411(5) Uani 1 1 d . . . . .
H2A H 0.403295 -0.047929 0.531577 0.049 Uiso 1 1 calc R U . . .
C1 C 0.38309(16) 0.21073(16) 0.5944(3) 0.0340(5) Uani 1 1 d . . . . .
H1A H 0.411115 0.220241 0.542704 0.041 Uiso 1 1 calc R U . . .
C2 C 0.32740(15) 0.13147(16) 0.5548(3) 0.0319(5) Uani 1 1 d . . . . .
C3 C 0.28494(17) 0.12001(18) 0.6310(3) 0.0414(6) Uani 1 1 d . . . . .
H3A H 0.246200 0.068197 0.607220 0.050 Uiso 1 1 calc R U . . .
C4 C 0.30011(18) 0.1852(2) 0.7416(3) 0.0461(6) Uani 1 1 d . . . . .
H4A H 0.271481 0.178212 0.792743 0.055 Uiso 1 1 calc R U . . .
C5 C 0.35804(16) 0.26103(18) 0.7762(3) 0.0364(5) Uani 1 1 d . . . . .
H5A H 0.369156 0.304279 0.852916 0.044 Uiso 1 1 calc R U . . .
C6 C 0.31511(16) 0.06228(18) 0.4329(3) 0.0424(6) Uani 1 1 d . . . . .
H6A H 0.265458 0.018869 0.404327 0.051 Uiso 1 1 calc R U . . .
H6B H 0.299225 0.098222 0.341350 0.051 Uiso 1 1 calc R U . . .
C7 C 0.46064(17) 0.03494(17) 0.4689(3) 0.0367(5) Uani 1 1 d . . . . .
C8 C 0.54238(15) 0.52952(15) 0.5624(2) 0.0273(5) Uani 1 1 d . . . . .


_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
Cd O2 2.2959(15) 2_656 ?
Cd O2 2.2959(15) . ?
Cd O3 2.3185(16) 6_566 ?
Cd O3 2.3185(16) 5_666 ?
Cd N1 2.3252(19) . ?
Cd N1 2.3252(19) 2_656 ?
O1 C7 1.230(3) . ?
O2 C8 1.259(3) . ?
O3 C8 1.244(3) . ?
O4 H4B 0.8500 . ?
O4 H4C 0.8500 . ?
O5 H5B 0.8500 . ?
O5 H5C 0.8501 . ?
N1 C1 1.334(3) . ?
N1 C5 1.341(3) . ?
N2 C7 1.318(3) . ?
N2 C6 1.457(3) . ?
N2 H2A 0.8600 . ?
C1 C2 1.382(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(3) . ?
C2 C6 1.511(3) . ?
C3 C4 1.371(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.521(5) 5_656 ?
C8 C8 1.563(4) 5_666 ?

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
O2 Cd O2 93.36(9) 2_656 . ?
O2 Cd O3 71.95(5) 2_656 6_566 ?
O2 Cd O3 102.23(6) . 6_566 ?
O2 Cd O3 102.23(6) 2_656 5_666 ?
O2 Cd O3 71.95(5) . 5_666 ?
O3 Cd O3 171.80(8) 6_566 5_666 ?
O2 Cd N1 94.22(6) 2_656 . ?
O2 Cd N1 159.03(6) . . ?
O3 Cd N1 98.71(6) 6_566 . ?
O3 Cd N1 87.34(6) 5_666 . ?
O2 Cd N1 159.03(6) 2_656 2_656 ?
O2 Cd N1 94.22(6) . 2_656 ?
O3 Cd N1 87.34(6) 6_566 2_656 ?
O3 Cd N1 98.71(6) 5_666 2_656 ?
N1 Cd N1 85.52(9) . 2_656 ?
C8 O2 Cd 116.88(13) . . ?
C8 O3 Cd 116.51(14) . 5_666 ?
H4B O4 H4C 110.1 . . ?
H5B O5 H5C 109.8 . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Cd 115.93(15) . . ?
C5 N1 Cd 125.98(16) . . ?
C7 N2 C6 122.8(2) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 117.0(2) . . ?
C1 C2 C6 119.8(2) . . ?
C3 C2 C6 123.1(2) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
N2 C6 C2 112.1(2) . . ?
N2 C6 H6A 109.2 . . ?
C2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 125.3(2) . . ?
O1 C7 C7 120.3(3) . 5_656 ?
N2 C7 C7 114.4(3) . 5_656 ?
O3 C8 O2 125.4(2) . . ?
O3 C8 C8 117.4(2) . 5_666 ?
O2 C8 C8 117.2(2) . 5_666 ?

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
C5 N1 C1 C2 -0.5(4) . . . . ?
Cd N1 C1 C2 177.81(18) . . . . ?
N1 C1 C2 C3 1.4(4) . . . . ?
N1 C1 C2 C6 -178.8(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C6 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C1 N1 C5 C4 -0.9(4) . . . . ?
Cd N1 C5 C4 -179.04(18) . . . . ?
C3 C4 C5 N1 1.4(4) . . . . ?
C7 N2 C6 C2 -89.7(3) . . . . ?
C1 C2 C6 N2 70.2(3) . . . . ?
C3 C2 C6 N2 -109.9(3) . . . . ?
C6 N2 C7 O1 1.3(4) . . . . ?
C6 N2 C7 C7 -179.2(2) . . . 5_656 ?
Cd O3 C8 O2 177.53(18) 5_666 . . . ?
Cd O3 C8 C8 -2.1(3) 5_666 . . 5_666 ?
Cd O2 C8 O3 177.77(18) . . . . ?
Cd O2 C8 C8 -2.6(3) . . . 5_666 ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2445348'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Br2 Cd N8 O4'
_chemical_formula_weight         812.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.1474(3)
_cell_length_b                   22.1923(8)
_cell_length_c                   9.4033(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.0272(9)
_cell_angle_gamma                90
_cell_volume                     1564.73(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9028
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.298
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.4726
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19367
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3941
_reflns_number_gt                3220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0216P)²+0.9520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3941
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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
Cd Cd 0.500000 1.000000 1.000000 0.02622(7) Uani 1 2 d S . P . .
Br Br 0.84833(3) 0.97085(2) 1.15145(3) 0.03402(7) Uani 1 1 d . . . . .
O1 O 0.9210(3) 0.84779(9) 0.7230(2) 0.0568(6) Uani 1 1 d . . . . .
O2 O 0.9541(3) 0.79054(8) 0.39048(19) 0.0393(4) Uani 1 1 d . . . . .
N1 N 0.4992(3) 0.95131(9) 0.7713(2) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.8444(3) 0.89165(9) 0.4909(2) 0.0296(4) Uani 1 1 d . . . . .
H2A H 0.842447 0.888505 0.399131 0.035 Uiso 1 1 calc R U . . .
N3 N 0.9849(3) 0.74276(9) 0.6132(2) 0.0313(5) Uani 1 1 d . . . . .
H3A H 0.986572 0.748013 0.704412 0.038 Uiso 1 1 calc R U . . .
N4 N 1.4166(3) 0.60091(9) 0.5599(2) 0.0326(4) Uani 1 1 d . . . . .
C1 C 0.3580(3) 0.91862(12) 0.6832(3) 0.0364(6) Uani 1 1 d . . . . .
H1A H 0.265381 0.912940 0.716200 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3444(4) 0.89315(12) 0.5460(3) 0.0417(6) Uani 1 1 d . . . . .
H2B H 0.244788 0.870469 0.487712 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4806(4) 0.90170(12) 0.4962(3) 0.0382(6) Uani 1 1 d . . . . .
H3B H 0.473104 0.885093 0.403004 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6284(3) 0.93497(10) 0.5847(3) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.6320(3) 0.95846(10) 0.7226(3) 0.0285(5) Uani 1 1 d . . . . .
H5A H 0.731798 0.980312 0.784460 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7811(3) 0.94664(11) 0.5359(3) 0.0328(5) Uani 1 1 d . . . . .
H6A H 0.742606 0.974550 0.449622 0.039 Uiso 1 1 calc R U . . .
H6B H 0.878342 0.965299 0.620663 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9052(3) 0.84628(11) 0.5888(3) 0.0300(5) Uani 1 1 d . . . . .
C8 C 0.9515(3) 0.78978(10) 0.5202(3) 0.0274(5) Uani 1 1 d . . . . .
C9 C 1.0187(3) 0.68286(10) 0.5702(3) 0.0304(5) Uani 1 1 d . . . . .
H9A H 0.938410 0.675424 0.464008 0.037 Uiso 1 1 calc R U . . .
H9B H 0.990849 0.653836 0.634617 0.037 Uiso 1 1 calc R U . . .
C10 C 1.2069(3) 0.67224(10) 0.5846(3) 0.0284(5) Uani 1 1 d . . . . .
C11 C 1.3355(4) 0.71624(12) 0.6234(4) 0.0475(7) Uani 1 1 d . . . . .
H11A H 1.310264 0.754950 0.646986 0.057 Uiso 1 1 calc R U . . .
C12 C 1.5023(4) 0.70265(13) 0.6273(5) 0.0616(10) Uani 1 1 d . . . . .
H12A H 1.590063 0.732192 0.651946 0.074 Uiso 1 1 calc R U . . .
C13 C 1.5372(4) 0.64520(12) 0.5946(4) 0.0467(7) Uani 1 1 d . . . . .
H13A H 1.649754 0.636552 0.596540 0.056 Uiso 1 1 calc R U . . .
C14 C 1.2545(3) 0.61504(11) 0.5542(3) 0.0295(5) Uani 1 1 d . . . . .
H14A H 1.168703 0.584818 0.528368 0.035 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
Cd N1 2.4045(19) . ?
Cd N1 2.4045(19) 3_677 ?
Cd N4 2.4685(19) 4_476 ?
Cd N4 2.4685(19) 2_756 ?
Cd Br 2.7090(3) . ?
Cd Br 2.7090(3) 3_677 ?
O1 C7 1.218(3) . ?
O2 C8 1.228(3) . ?
N1 C1 1.338(3) . ?
N1 C5 1.339(3) . ?
N2 C7 1.322(3) . ?
N2 C6 1.451(3) . ?
N2 H2A 0.8600 . ?
N3 C8 1.320(3) . ?
N3 C9 1.447(3) . ?
N3 H3A 0.8600 . ?
N4 C13 1.337(3) . ?
N4 C14 1.338(3) . ?
C1 C2 1.372(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3B 0.9300 . ?
C4 C5 1.387(3) . ?
C4 C6 1.508(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.523(3) . ?
C9 C10 1.505(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.373(4) . ?
C10 C14 1.389(3) . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.367(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?

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
N1 Cd N1 180.00(10) . 3_677 ?
N1 Cd N4 83.78(7) . 4_476 ?
N1 Cd N4 96.22(7) 3_677 4_476 ?
N1 Cd N4 96.22(7) . 2_756 ?
N1 Cd N4 83.78(7) 3_677 2_756 ?
N4 Cd N4 180.0 4_476 2_756 ?
N1 Cd Br 89.92(5) . . ?
N1 Cd Br 90.08(5) 3_677 . ?
N4 Cd Br 89.35(5) 4_476 . ?
N4 Cd Br 90.65(5) 2_756 . ?
N1 Cd Br 90.08(5) . 3_677 ?
N1 Cd Br 89.92(5) 3_677 3_677 ?
N4 Cd Br 90.65(5) 4_476 3_677 ?
N4 Cd Br 89.35(5) 2_756 3_677 ?
Br Cd Br 180.000(10) . 3_677 ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Cd 119.88(16) . . ?
C5 N1 Cd 122.19(16) . . ?
C7 N2 C6 121.14(19) . . ?
C7 N2 H2A 119.4 . . ?
C6 N2 H2A 119.4 . . ?
C8 N3 C9 123.58(19) . . ?
C8 N3 H3A 118.2 . . ?
C9 N3 H3A 118.2 . . ?
C13 N4 C14 117.2(2) . . ?
C13 N4 Cd 118.76(16) . 2_746 ?
C14 N4 Cd 123.98(16) . 2_746 ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2B 120.5 . . ?
C3 C2 H2B 120.5 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3B 120.1 . . ?
C4 C3 H3B 120.1 . . ?
C3 C4 C5 117.4(2) . . ?
C3 C4 C6 122.5(2) . . ?
C5 C4 C6 120.1(2) . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C4 112.0(2) . . ?
N2 C6 H6A 109.2 . . ?
C4 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C4 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 124.0(2) . . ?
O1 C7 C8 121.2(2) . . ?
N2 C7 C8 114.82(19) . . ?
O2 C8 N3 126.2(2) . . ?
O2 C8 C7 120.8(2) . . ?
N3 C8 C7 113.02(19) . . ?
N3 C9 C10 114.7(2) . . ?
N3 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N3 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C14 117.3(2) . . ?
C11 C10 C9 123.9(2) . . ?
C14 C10 C9 118.8(2) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
N4 C13 C12 122.9(3) . . ?
N4 C13 H13A 118.6 . . ?
C12 C13 H13A 118.6 . . ?
N4 C14 C10 123.8(2) . . ?
N4 C14 H14A 118.1 . . ?
C10 C14 H14A 118.1 . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2445346'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 Cd I2 N4 O2'
_chemical_formula_weight         692.59

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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   12.0191(15)
_cell_length_b                   13.5251(17)
_cell_length_c                   14.9707(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.607(3)
_cell_angle_gamma                90
_cell_volume                     2292.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4545
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.665
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13701
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5576
_reflns_number_gt                3526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0108P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1298 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5576
_refine_ls_number_parameters     244
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_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
Cd Cd 0.54822(9) 0.25045(5) 0.95579(8) 0.04276(17) Uani 1 1 d . . . . .
I1 I 0.62694(5) 0.16329(8) 1.12620(4) 0.0629(3) Uani 1 1 d . . . . .
I2 I 0.49947(4) 0.16601(8) 0.78272(3) 0.0528(3) Uani 1 1 d . . . . .
O1 O 0.6895(8) 0.3973(7) 0.6572(7) 0.058(3) Uani 1 1 d . . . . .
O2 O 0.3980(9) 0.4151(7) 0.2586(7) 0.067(3) Uani 1 1 d . . . . .
N1 N 0.6623(7) 0.3812(6) 0.9524(5) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.5777(9) 0.5172(7) 0.6884(7) 0.054(2) Uani 1 1 d . . . . .
H2A H 0.509364 0.544597 0.673792 0.064 Uiso 1 1 calc R U . . .
N3 N 0.2630(7) 0.3031(6) 0.1841(5) 0.046(2) Uani 1 1 d . . . . .
H3A H 0.240660 0.242517 0.182299 0.055 Uiso 1 1 calc R U . . .
N4 N 0.3810(7) 0.3331(6) -0.0490(5) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.7497(10) 0.4134(11) 1.0265(9) 0.054(4) Uani 1 1 d . . . . .
H1A H 0.765831 0.380445 1.084001 0.065 Uiso 1 1 calc R U . . .
C2 C 0.8191(11) 0.4952(10) 1.0220(9) 0.072(4) Uani 1 1 d . . . . .
H2B H 0.880702 0.516730 1.074808 0.086 Uiso 1 1 calc R U . . .
C3 C 0.7918(10) 0.5424(8) 0.9357(8) 0.067(3) Uani 1 1 d . . . . .
H3B H 0.834131 0.598559 0.931040 0.081 Uiso 1 1 calc R U . . .
C4 C 0.7044(10) 0.5090(7) 0.8568(7) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.6397(8) 0.4285(7) 0.8693(6) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.577457 0.406142 0.817458 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6753(11) 0.5595(8) 0.7617(7) 0.065(3) Uani 1 1 d . . . . .
H6A H 0.658015 0.628503 0.768947 0.077 Uiso 1 1 calc R U . . .
H6B H 0.744379 0.557181 0.742046 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5909(10) 0.4351(8) 0.6418(7) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.4807(9) 0.3888(8) 0.5736(7) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.416326 0.435957 0.559845 0.071 Uiso 1 1 calc R U . . .
H8B H 0.459363 0.331584 0.603385 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4970(9) 0.3571(7) 0.4808(7) 0.056(3) Uani 1 1 d . . . . .
H9A H 0.494263 0.414972 0.441893 0.067 Uiso 1 1 calc R U . . .
H9B H 0.573951 0.326554 0.494559 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4030(10) 0.2854(8) 0.4269(7) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.326162 0.315077 0.416470 0.078 Uiso 1 1 calc R U . . .
H10B H 0.408183 0.226659 0.465370 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4118(10) 0.2546(8) 0.3310(6) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.494207 0.245328 0.337461 0.073 Uiso 1 1 calc R U . . .
H11B H 0.371503 0.192003 0.311682 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3572(9) 0.3323(8) 0.2544(7) 0.049(3) Uani 1 1 d . . . . .
C13 C 0.1966(9) 0.3700(8) 0.1104(7) 0.054(3) Uani 1 1 d . . . . .
H13A H 0.198552 0.435218 0.137719 0.065 Uiso 1 1 calc R U . . .
H13B H 0.114893 0.348439 0.087320 0.065 Uiso 1 1 calc R U . . .
C14 C 0.2400(8) 0.3779(7) 0.0272(6) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.1829(9) 0.4384(7) -0.0485(7) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.116084 0.473777 -0.049684 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2270(11) 0.4455(9) -0.1231(7) 0.065(4) Uani 1 1 d . . . . .
H16A H 0.189036 0.485497 -0.174905 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3249(11) 0.3944(11) -0.1209(9) 0.061(4) Uani 1 1 d . . . . .
H17A H 0.354355 0.401915 -0.170584 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3373(8) 0.3272(7) 0.0234(6) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.375883 0.285946 0.074043 0.050 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
Cd N1 2.248(8) . ?
Cd N4 2.280(8) 1_556 ?
Cd I1 2.6783(13) . ?
Cd I2 2.7095(13) . ?
O1 C7 1.239(13) . ?
O2 C12 1.215(12) . ?
N1 C1 1.320(13) . ?
N1 C5 1.343(11) . ?
N2 C7 1.349(13) . ?
N2 C6 1.429(13) . ?
N2 H2A 0.8600 . ?
N3 C12 1.321(12) . ?
N3 C13 1.443(11) . ?
N3 H3A 0.8600 . ?
N4 C17 1.347(14) . ?
N4 C18 1.356(11) . ?
C1 C2 1.401(16) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(14) . ?
C2 H2B 0.9300 . ?
C3 C4 1.369(13) . ?
C3 H3B 0.9300 . ?
C4 C5 1.386(12) . ?
C4 C6 1.511(13) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.510(13) . ?
C8 C9 1.528(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.503(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.534(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.531(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.506(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C18 1.373(12) . ?
C14 C15 1.380(12) . ?
C15 C16 1.391(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.355(15) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?

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
N1 Cd N4 98.7(3) . 1_556 ?
N1 Cd I1 110.1(2) . . ?
N4 Cd I1 105.7(2) 1_556 . ?
N1 Cd I2 104.3(2) . . ?
N4 Cd I2 105.7(2) 1_556 . ?
I1 Cd I2 128.26(3) . . ?
C1 N1 C5 118.5(9) . . ?
C1 N1 Cd 124.1(8) . . ?
C5 N1 Cd 117.4(6) . . ?
C7 N2 C6 121.2(10) . . ?
C7 N2 H2A 119.4 . . ?
C6 N2 H2A 119.4 . . ?
C12 N3 C13 121.9(9) . . ?
C12 N3 H3A 119.1 . . ?
C13 N3 H3A 119.1 . . ?
C17 N4 C18 116.8(9) . . ?
C17 N4 Cd 121.7(7) . 1_554 ?
C18 N4 Cd 121.3(6) . 1_554 ?
N1 C1 C2 122.6(11) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 116.9(11) . . ?
C3 C2 H2B 121.5 . . ?
C1 C2 H2B 121.5 . . ?
C4 C3 C2 121.9(11) . . ?
C4 C3 H3B 119.0 . . ?
C2 C3 H3B 119.0 . . ?
C3 C4 C5 116.4(10) . . ?
C3 C4 C6 122.2(10) . . ?
C5 C4 C6 121.3(10) . . ?
N1 C5 C4 123.5(9) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C4 114.4(9) . . ?
N2 C6 H6A 108.7 . . ?
C4 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 N2 120.9(11) . . ?
O1 C7 C8 121.5(11) . . ?
N2 C7 C8 117.5(11) . . ?
C7 C8 C9 112.4(9) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.5(9) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 113.7(8) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 111.6(9) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 N3 122.7(10) . . ?
O2 C12 C11 122.0(10) . . ?
N3 C12 C11 115.3(9) . . ?
N3 C13 C14 114.9(8) . . ?
N3 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N3 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C18 C14 C15 117.3(8) . . ?
C18 C14 C13 122.3(9) . . ?
C15 C14 C13 120.4(9) . . ?
C14 C15 C16 118.8(9) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C17 C16 C15 120.5(11) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
N4 C17 C16 122.0(12) . . ?
N4 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
N4 C18 C14 124.6(9) . . ?
N4 C18 H18A 117.7 . . ?
C14 C18 H18A 117.7 . . ?

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.121

