# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ug5a_2022_tw
_database_code_depnum_ccdc_archive 'CCDC 2311088'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2024-05-15
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
;
 dichloro-bis(4-Formyl-5-methylimidazole-N,O)-cadmium(II)

;
_chemical_formula_moiety         'C10  H12  Cd  Cl2  N4  O2'
_chemical_formula_sum            'C10 H12 Cd Cl2 N4 O2'
_chemical_formula_weight         403.54


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.132(3)
_cell_length_b                   8.627(4)
_cell_length_c                   12.649(6)
_cell_angle_alpha                69.79(4)
_cell_angle_beta                 75.84(4)
_cell_angle_gamma                78.74(4)
_cell_volume                     702.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15270
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      29.54

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0420
0 0 -1 0.0510
-3 1 0 0.2010
2 -1 0 0.0730
-1 -2 -3 0.0790
0 1 2 0.0380
-2 -3 1 0.1160
1 1 -1 0.0080
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_T_max  0.8853

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_number            2899
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.535
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             2899
_reflns_number_gt                2419
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1166P)²+0.3110P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2899
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.224

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Cl Cl 0.1484 0.1585 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C -0.1125(9) 0.8322(8) 0.6035(5) 0.0282(12) Uani 1 1 d . . . . .
H1 H -0.208991 0.872746 0.657442 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0227(9) 0.7515(8) 0.4508(6) 0.0307(14) Uani 1 1 d . . . . .
C3 C 0.1596(8) 0.7393(7) 0.5154(5) 0.0236(11) Uani 1 1 d . . . . .
C4 C 0.3652(9) 0.6822(8) 0.4968(5) 0.0291(13) Uani 1 1 d . . . . .
H4 H 0.423714 0.653547 0.428959 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0396(11) 0.7146(12) 0.3436(7) 0.052(2) Uani 1 1 d . . . . .
H5A H -0.065655 0.651046 0.35152 0.078 Uiso 1 1 calc R U . . .
H5B H 0.165615 0.649215 0.327344 0.078 Uiso 1 1 calc R U . . .
H5C H 0.03002 0.819066 0.280405 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6384(9) 0.5826(8) 0.8627(5) 0.0283(12) Uani 1 1 d . . . . .
H6 H 0.67826 0.685448 0.855072 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6374(9) 0.3124(8) 0.9060(5) 0.0290(13) Uani 1 1 d . . . . .
C8 C 0.4819(8) 0.3988(8) 0.8544(5) 0.0257(12) Uani 1 1 d . . . . .
C9 C 0.3269(9) 0.3426(8) 0.8274(5) 0.0289(13) Uani 1 1 d . . . . .
H9 H 0.322652 0.226425 0.847131 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7007(11) 0.1301(8) 0.9540(6) 0.0387(16) Uani 1 1 d . . . . .
H10A H 0.840893 0.10676 0.926705 0.058 Uiso 1 1 calc R U . . .
H10B H 0.629793 0.067042 0.928778 0.058 Uiso 1 1 calc R U . . .
H10C H 0.672821 0.09721 1.03809 0.058 Uiso 1 1 calc R U . . .
Cd1 Cd 0.25011(6) 0.74820(5) 0.74485(3) 0.02468(19) Uani 1 1 d . . . . .
Cl1 Cl -0.0226(2) 0.75906(19) 0.91093(13) 0.0289(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4143(2) 1.00378(19) 0.69383(14) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.0715(7) 0.7892(6) 0.6104(4) 0.0256(10) Uani 1 1 d . . . . .
N2 N -0.1465(7) 0.8111(7) 0.5090(5) 0.0317(12) Uani 1 1 d . . . . .
H2 H -0.260417 0.83261 0.488378 0.038 Uiso 1 1 calc R U . . .
N3 N 0.4855(7) 0.5686(6) 0.8282(4) 0.0245(10) Uani 1 1 d . . . . .
N4 N 0.7324(7) 0.4307(6) 0.9108(4) 0.0266(10) Uani 1 1 d . . . . .
H4A H 0.837538 0.412065 0.940271 0.032 Uiso 1 1 calc R U . . .
O1 O 0.4667(6) 0.6694(6) 0.5648(4) 0.0319(10) Uani 1 1 d . . . . .
O2 O 0.2012(6) 0.4396(6) 0.7800(4) 0.0331(10) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.308(7) . ?
C1 N2 1.353(8) . ?
C1 H1 0.95 . ?
C2 N2 1.359(8) . ?
C2 C3 1.386(8) . ?
C2 C5 1.469(10) . ?
C3 N1 1.381(8) . ?
C3 C4 1.441(8) . ?
C4 O1 1.219(7) . ?
C4 H4 0.95 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 N3 1.310(8) . ?
C6 N4 1.358(8) . ?
C6 H6 0.95 . ?
C7 N4 1.356(8) . ?
C7 C8 1.381(8) . ?
C7 C10 1.497(9) . ?
C8 N3 1.390(8) . ?
C8 C9 1.443(8) . ?
C9 O2 1.219(7) . ?
C9 H9 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
Cd1 N3 2.248(5) . ?
Cd1 N1 2.260(5) . ?
Cd1 Cl1 2.504(2) . ?
Cd1 Cl2 2.511(2) . ?
Cd1 O2 2.622(5) . ?
Cd1 O1 2.640(5) . ?
N2 H2 0.88 . ?
N4 H4A 0.88 . ?

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 C1 N2 110.7(5) . . ?
N1 C1 H1 124.7 . . ?
N2 C1 H1 124.7 . . ?
N2 C2 C3 104.0(5) . . ?
N2 C2 C5 124.1(6) . . ?
C3 C2 C5 131.9(6) . . ?
N1 C3 C2 110.1(5) . . ?
N1 C3 C4 120.3(5) . . ?
C2 C3 C4 129.6(6) . . ?
O1 C4 C3 122.4(6) . . ?
O1 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 111.0(6) . . ?
N3 C6 H6 124.5 . . ?
N4 C6 H6 124.5 . . ?
N4 C7 C8 105.2(5) . . ?
N4 C7 C10 122.5(5) . . ?
C8 C7 C10 132.2(6) . . ?
C7 C8 N3 109.4(5) . . ?
C7 C8 C9 131.5(6) . . ?
N3 C8 C9 119.1(5) . . ?
O2 C9 C8 122.0(6) . . ?
O2 C9 H9 119 . . ?
C8 C9 H9 119 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 Cd1 N1 141.31(18) . . ?
N3 Cd1 Cl1 103.43(14) . . ?
N1 Cd1 Cl1 98.77(14) . . ?
N3 Cd1 Cl2 95.86(14) . . ?
N1 Cd1 Cl2 107.89(14) . . ?
Cl1 Cd1 Cl2 106.21(7) . . ?
N3 Cd1 O2 68.86(16) . . ?
N1 Cd1 O2 80.19(16) . . ?
Cl1 Cd1 O2 89.48(12) . . ?
Cl2 Cd1 O2 160.58(11) . . ?
N3 Cd1 O1 80.39(16) . . ?
N1 Cd1 O1 69.11(16) . . ?
Cl1 Cd1 O1 161.09(11) . . ?
Cl2 Cd1 O1 91.63(12) . . ?
O2 Cd1 O1 74.48(15) . . ?
C1 N1 C3 105.8(5) . . ?
C1 N1 Cd1 135.6(4) . . ?
C3 N1 Cd1 117.9(4) . . ?
C1 N2 C2 109.4(5) . . ?
C1 N2 H2 125.3 . . ?
C2 N2 H2 125.3 . . ?
C6 N3 C8 105.8(5) . . ?
C6 N3 Cd1 135.1(4) . . ?
C8 N3 Cd1 119.2(4) . . ?
C7 N4 C6 108.6(5) . . ?
C7 N4 H4A 125.7 . . ?
C6 N4 H4A 125.7 . . ?
C4 O1 Cd1 109.8(4) . . ?
C9 O2 Cd1 110.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N1 0.7(7) . . . . ?
C5 C2 C3 N1 179.9(8) . . . . ?
N2 C2 C3 C4 179.5(6) . . . . ?
C5 C2 C3 C4 -1.3(12) . . . . ?
N1 C3 C4 O1 2.9(9) . . . . ?
C2 C3 C4 O1 -175.8(6) . . . . ?
N4 C7 C8 N3 0.3(7) . . . . ?
C10 C7 C8 N3 178.1(7) . . . . ?
N4 C7 C8 C9 -178.8(6) . . . . ?
C10 C7 C8 C9 -1.0(12) . . . . ?
C7 C8 C9 O2 -179.4(7) . . . . ?
N3 C8 C9 O2 1.6(10) . . . . ?
N2 C1 N1 C3 0.4(7) . . . . ?
N2 C1 N1 Cd1 -169.6(4) . . . . ?
C2 C3 N1 C1 -0.7(7) . . . . ?
C4 C3 N1 C1 -179.6(6) . . . . ?
C2 C3 N1 Cd1 171.5(4) . . . . ?
C4 C3 N1 Cd1 -7.5(7) . . . . ?
N1 C1 N2 C2 0.0(8) . . . . ?
C3 C2 N2 C1 -0.4(7) . . . . ?
C5 C2 N2 C1 -179.7(7) . . . . ?
N4 C6 N3 C8 -0.6(7) . . . . ?
N4 C6 N3 Cd1 178.7(4) . . . . ?
C7 C8 N3 C6 0.2(7) . . . . ?
C9 C8 N3 C6 179.4(6) . . . . ?
C7 C8 N3 Cd1 -179.2(4) . . . . ?
C9 C8 N3 Cd1 0.0(7) . . . . ?
C8 C7 N4 C6 -0.6(7) . . . . ?
C10 C7 N4 C6 -178.7(6) . . . . ?
N3 C6 N4 C7 0.8(7) . . . . ?
C3 C4 O1 Cd1 2.3(7) . . . . ?
C8 C9 O2 Cd1 -2.0(8) . . . . ?

####################################################################### 
# 
# 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_ug6_2022
_database_code_depnum_ccdc_archive 'CCDC 2311089'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2022-10-21
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
;
  dibromo-bis(4-Formyl-5-methylimidazole-N,O)-cadmium(II)
;
_chemical_formula_moiety         'C10 H12 Br2 Cd N4 O2'
_chemical_formula_sum            'C10 H12 Br2 Cd N4 O2'
_chemical_formula_weight         492.46

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1894(6)
_cell_length_b                   7.6975(9)
_cell_length_c                   26.177(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.113(8)
_cell_angle_gamma                90
_cell_volume                     1437.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    26268
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      29.57


#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0650
0 1 1 0.0680
0 -2 -1 0.0770
-2 -2 3 0.1140
0 0 -1 0.0250
0 0 1 0.0300

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.081
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.3122
_exptl_absorpt_correction_T_max  0.6945
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_number            22967
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         29.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             3890
_reflns_number_gt                3333
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3890
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.146

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C -0.1079(4) 0.1398(3) 0.44733(11) 0.0190(5) Uani 1 1 d . . . . .
H1 H -0.196307 0.079933 0.423676 0.023 Uiso 1 1 calc R U . . .
C2 C 0.0199(4) 0.2651(3) 0.51908(11) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.1388(4) 0.2729(3) 0.48164(10) 0.0162(5) Uani 1 1 d . . . . .
C4 C 0.3210(4) 0.3524(3) 0.48393(11) 0.0184(5) Uani 1 1 d . . . . .
H4A H 0.371821 0.409343 0.514732 0.022 Uiso 1 1 calc R U . . .
C5 C 0.0423(5) 0.3247(4) 0.57367(12) 0.0252(6) Uani 1 1 d . . . . .
H5A H -0.048958 0.416633 0.577778 0.038 Uiso 1 1 calc R U . . .
H5B H 0.169442 0.369797 0.582954 0.038 Uiso 1 1 calc R U . . .
H5C H 0.02107 0.226782 0.596179 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6485(4) 0.2776(4) 0.32936(11) 0.0215(6) Uani 1 1 d . . . . .
H6 H 0.714969 0.171139 0.334646 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5881(4) 0.5522(4) 0.30920(11) 0.0186(5) Uani 1 1 d . . . . .
C8 C 0.4326(4) 0.4721(3) 0.32410(10) 0.0153(5) Uani 1 1 d . . . . .
C9 C 0.2468(4) 0.5385(3) 0.32599(11) 0.0170(5) Uani 1 1 d . . . . .
H9 H 0.218477 0.65465 0.315435 0.02 Uiso 1 1 calc R U . . .
C10 C 0.6223(5) 0.7340(4) 0.29337(12) 0.0257(6) Uani 1 1 d . . . . .
H10A H 0.70034 0.79391 0.321306 0.039 Uiso 1 1 calc R U . . .
H10B H 0.502297 0.794882 0.285859 0.039 Uiso 1 1 calc R U . . .
H10C H 0.686817 0.733019 0.262507 0.039 Uiso 1 1 calc R U . . .
Br1 Br 0.45098(4) -0.10716(4) 0.41922(2) 0.01931(7) Uani 1 1 d . . . . .
Br2 Br 0.03808(4) 0.00622(3) 0.29845(2) 0.01913(7) Uani 1 1 d . . . . .
Cd1 Cd 0.25056(3) 0.15268(2) 0.37375(2) 0.01451(6) Uani 1 1 d . . . . .
N1 N 0.0568(3) 0.1931(3) 0.43696(9) 0.0158(4) Uani 1 1 d . . . . .
N2 N -0.1356(3) 0.1814(3) 0.49626(10) 0.0195(5) Uani 1 1 d . . . . .
H2 H -0.236812 0.158158 0.510763 0.023 Uiso 1 1 calc R U . . .
N3 N 0.4733(3) 0.2998(3) 0.33690(9) 0.0162(4) Uani 1 1 d . . . . .
N4 N 0.7227(3) 0.4269(3) 0.31299(10) 0.0235(5) Uani 1 1 d . . . . .
H4 H 0.838406 0.440302 0.30599 0.028 Uiso 1 1 calc R U . . .
O1 O 0.4129(3) 0.3491(3) 0.44741(9) 0.0222(4) Uani 1 1 d . . . . .
O2 O 0.1238(3) 0.4479(3) 0.34101(8) 0.0190(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.313(4) . ?
C1 N2 1.358(4) . ?
C1 H1 0.95 . ?
C2 N2 1.362(4) . ?
C2 C3 1.379(4) . ?
C2 C5 1.491(4) . ?
C3 N1 1.386(3) . ?
C3 C4 1.441(4) . ?
C4 O1 1.228(4) . ?
C4 H4A 0.95 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 N3 1.311(4) . ?
C6 N4 1.358(4) . ?
C6 H6 0.95 . ?
C7 N4 1.361(4) . ?
C7 C8 1.375(4) . ?
C7 C10 1.489(4) . ?
C8 N3 1.390(3) . ?
C8 C9 1.437(4) . ?
C9 O2 1.228(3) . ?
C9 H9 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
Br1 Cd1 2.6587(4) . ?
Br2 Cd1 2.5970(4) . ?
Cd1 N3 2.271(2) . ?
Cd1 N1 2.312(2) . ?
Cd1 O2 2.556(2) . ?
Cd1 O1 2.609(2) . ?
N2 H2 0.88 . ?
N4 H4 0.88 . ?

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 C1 N2 111.3(2) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
N2 C2 C3 104.8(2) . . ?
N2 C2 C5 123.4(3) . . ?
C3 C2 C5 131.7(3) . . ?
C2 C3 N1 110.1(2) . . ?
C2 C3 C4 129.0(3) . . ?
N1 C3 C4 120.8(2) . . ?
O1 C4 C3 122.2(3) . . ?
O1 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 111.1(2) . . ?
N3 C6 H6 124.5 . . ?
N4 C6 H6 124.5 . . ?
N4 C7 C8 104.9(2) . . ?
N4 C7 C10 123.1(3) . . ?
C8 C7 C10 132.0(3) . . ?
C7 C8 N3 110.0(2) . . ?
C7 C8 C9 130.0(2) . . ?
N3 C8 C9 120.0(2) . . ?
O2 C9 C8 121.2(2) . . ?
O2 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 Cd1 N1 139.08(8) . . ?
N3 Cd1 O2 69.82(7) . . ?
N1 Cd1 O2 84.19(7) . . ?
N3 Cd1 Br2 105.87(6) . . ?
N1 Cd1 Br2 104.57(6) . . ?
O2 Cd1 Br2 88.84(5) . . ?
N3 Cd1 O1 75.56(8) . . ?
N1 Cd1 O1 69.34(7) . . ?
O2 Cd1 O1 80.84(7) . . ?
Br2 Cd1 O1 168.42(5) . . ?
N3 Cd1 Br1 101.17(6) . . ?
N1 Cd1 Br1 97.01(6) . . ?
O2 Cd1 Br1 165.86(5) . . ?
Br2 Cd1 Br1 104.388(13) . . ?
O1 Cd1 Br1 86.39(5) . . ?
C1 N1 C3 105.3(2) . . ?
C1 N1 Cd1 138.13(19) . . ?
C3 N1 Cd1 115.62(17) . . ?
C1 N2 C2 108.5(2) . . ?
C1 N2 H2 125.8 . . ?
C2 N2 H2 125.8 . . ?
C6 N3 C8 105.4(2) . . ?
C6 N3 Cd1 137.76(19) . . ?
C8 N3 Cd1 116.10(17) . . ?
C6 N4 C7 108.6(2) . . ?
C6 N4 H4 125.7 . . ?
C7 N4 H4 125.7 . . ?
C4 O1 Cd1 110.67(18) . . ?
C9 O2 Cd1 111.82(17) . . ?

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
N2 C2 C3 N1 -0.7(3) . . . . ?
C5 C2 C3 N1 177.6(3) . . . . ?
N2 C2 C3 C4 177.8(3) . . . . ?
C5 C2 C3 C4 -3.9(5) . . . . ?
C2 C3 C4 O1 179.7(3) . . . . ?
N1 C3 C4 O1 -2.0(4) . . . . ?
N4 C7 C8 N3 0.1(3) . . . . ?
C10 C7 C8 N3 -178.0(3) . . . . ?
N4 C7 C8 C9 -177.5(3) . . . . ?
C10 C7 C8 C9 4.4(5) . . . . ?
C7 C8 C9 O2 -179.3(3) . . . . ?
N3 C8 C9 O2 3.3(4) . . . . ?
N2 C1 N1 C3 0.0(3) . . . . ?
N2 C1 N1 Cd1 167.78(19) . . . . ?
C2 C3 N1 C1 0.4(3) . . . . ?
C4 C3 N1 C1 -178.2(2) . . . . ?
C2 C3 N1 Cd1 -170.55(17) . . . . ?
C4 C3 N1 Cd1 10.8(3) . . . . ?
N1 C1 N2 C2 -0.5(3) . . . . ?
C3 C2 N2 C1 0.7(3) . . . . ?
C5 C2 N2 C1 -177.8(2) . . . . ?
N4 C6 N3 C8 0.7(3) . . . . ?
N4 C6 N3 Cd1 -168.5(2) . . . . ?
C7 C8 N3 C6 -0.5(3) . . . . ?
C9 C8 N3 C6 177.4(3) . . . . ?
C7 C8 N3 Cd1 171.38(18) . . . . ?
C9 C8 N3 Cd1 -10.7(3) . . . . ?
N3 C6 N4 C7 -0.6(4) . . . . ?
C8 C7 N4 C6 0.3(3) . . . . ?
C10 C7 N4 C6 178.6(3) . . . . ?
C3 C4 O1 Cd1 -6.7(3) . . . . ?
C8 C9 O2 Cd1 4.9(3) . . . . ?


# END of CIF

####################################################################### 
# 
# 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_ug7_2022
_database_code_depnum_ccdc_archive 'CCDC 2311090'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2024-05-13
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
;
 diiodo-bis(4-Formyl-5-methylimidazole-N,O)-cadmium(II)

;
_chemical_formula_moiety         'C10  H12  Cd  I2  N4  O2'
_chemical_formula_sum            'C10 H12 Cd I2 N4 O2'
_chemical_formula_weight         586.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   18.2229(18)
_cell_length_b                   7.8751(6)
_cell_length_c                   15.1100(15)
_cell_angle_alpha                90
_cell_angle_beta                 130.501(6)
_cell_angle_gamma                90
_cell_volume                     1648.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    23237
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      29.63

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 1 0.0330
1 3 -2 0.0390
2 1 2 0.0600
-2 -1 -2 0.1220
-3 2 1 0.0660
1 0 -1 0.0500
-1 0 1 0.0440
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.072
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.4249
_exptl_absorpt_correction_T_max  0.7236

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0272

_diffrn_reflns_av_unetI/netI     0.0055
_diffrn_reflns_number            9695
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         29.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.947
_reflns_Friedel_coverage         0
_reflns_number_total             9695
_reflns_number_gt                9261
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+9.7425P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9695
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.126

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.7341(2) 0.5426(4) 0.4236(3) 0.0175(6) Uani 1 1 d . . . . .
H1 H 0.754373 0.450758 0.475779 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7405(2) 0.7728(4) 0.3455(3) 0.0161(6) Uani 1 1 d . . . . .
C3 C 0.6467(2) 0.7162(4) 0.2797(3) 0.0141(5) Uani 1 1 d . . . . .
C4 C 0.5599(2) 0.7893(4) 0.1769(3) 0.0165(6) Uani 1 1 d . . . . .
H4 H 0.56426 0.887954 0.144402 0.02 Uiso 1 1 calc R U . . .
C5 C 0.7833(3) 0.9181(5) 0.3297(3) 0.0268(7) Uani 1 1 d . . . . .
H5A H 0.822711 0.986512 0.40095 0.04 Uiso 1 1 calc R U . . .
H5B H 0.731517 0.988456 0.264541 0.04 Uiso 1 1 calc R U . . .
H5C H 0.823791 0.87488 0.3133 0.04 Uiso 1 1 calc R U . . .
Cd1 Cd 0.5 0.45028(4) 0.25 0.01527(9) Uani 1 2 d S T P . .
I1 I 0.54482(2) 0.23513(3) 0.42570(2) 0.02331(9) Uani 1 1 d . . . . .
N1 N 0.64441(19) 0.5710(3) 0.3302(2) 0.0151(5) Uani 1 1 d . . . . .
N2 N 0.79415(19) 0.6614(4) 0.4361(2) 0.0180(5) Uani 1 1 d . . . . .
H2 H 0.857068 0.66584 0.492963 0.022 Uiso 1 1 calc R U . . .
O1 O 0.47991(19) 0.7284(3) 0.1294(2) 0.0198(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.310(4) . ?
C1 N2 1.357(4) . ?
C1 H1 0.95 . ?
C2 N2 1.364(4) . ?
C2 C3 1.378(4) . ?
C2 C5 1.489(5) . ?
C3 N1 1.391(4) . ?
C3 C4 1.434(4) . ?
C4 O1 1.228(4) . ?
C4 H4 0.95 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
Cd1 N1 2.270(3) . ?
Cd1 N1 2.270(3) 2_655 ?
Cd1 I1 2.7874(4) . ?
Cd1 I1 2.7874(4) 2_655 ?
N2 H2 0.88 . ?

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 C1 N2 111.2(3) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
N2 C2 C3 105.1(3) . . ?
N2 C2 C5 123.1(3) . . ?
C3 C2 C5 131.7(3) . . ?
C2 C3 N1 109.6(3) . . ?
C2 C3 C4 129.1(3) . . ?
N1 C3 C4 121.2(3) . . ?
O1 C4 C3 122.2(3) . . ?
O1 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 Cd1 N1 130.51(13) . 2_655 ?
N1 Cd1 I1 103.01(7) . . ?
N1 Cd1 I1 106.48(7) 2_655 . ?
N1 Cd1 I1 106.48(7) . 2_655 ?
N1 Cd1 I1 103.01(7) 2_655 2_655 ?
I1 Cd1 I1 105.130(16) . 2_655 ?
C1 N1 C3 105.7(3) . . ?
C1 N1 Cd1 134.9(2) . . ?
C3 N1 Cd1 119.3(2) . . ?
C1 N2 C2 108.4(3) . . ?
C1 N2 H2 125.8 . . ?
C2 N2 H2 125.8 . . ?

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
N2 C2 C3 N1 -0.4(4) . . . . ?
C5 C2 C3 N1 178.3(3) . . . . ?
N2 C2 C3 C4 177.3(3) . . . . ?
C5 C2 C3 C4 -4.0(7) . . . . ?
C2 C3 C4 O1 -176.9(3) . . . . ?
N1 C3 C4 O1 0.6(5) . . . . ?
N2 C1 N1 C3 -0.1(4) . . . . ?
N2 C1 N1 Cd1 -175.7(2) . . . . ?
C2 C3 N1 C1 0.3(4) . . . . ?
C4 C3 N1 C1 -177.6(3) . . . . ?
C2 C3 N1 Cd1 176.7(2) . . . . ?
C4 C3 N1 Cd1 -1.1(4) . . . . ?
N1 C1 N2 C2 -0.2(4) . . . . ?
C3 C2 N2 C1 0.3(4) . . . . ?
C5 C2 N2 C1 -178.5(3) . . . . ?

# END of CIF
####################################################################### 
# 
# 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_ug10_2022
_database_code_depnum_ccdc_archive 'CCDC 2311091'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2024-05-16
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
tetrakis(4-Formyl-5-methylimidazole-N,O)-cadmium(II)bis(haxafluorophosphate)trihydrate
_chemical_formula_moiety         'C20 H24 Cd N8 O4, 2(F6 P), 2.314(H2 O)'
_chemical_formula_sum            'C20 H28.63 Cd F12 N8 O6.31 P2'
_chemical_formula_weight         884.45

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_Int_Tables_number      88
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.8364(12)
_cell_length_b                   26.8364(12)
_cell_length_c                   19.1349(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13780.8(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    97321
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      29.66

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7058
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0860
1 0 0 0.1110
0 3 2 0.1410
0 -1 -1 0.1190
0 1 -1 0.1010
0 -1 1 0.0890

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.8074
_exptl_absorpt_correction_T_max  0.8730
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_number            85017
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             6772
_reflns_number_gt                5865
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+55.9948P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6772
_refine_ls_number_parameters     512
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.107

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.56834(17) 0.70714(16) 0.3229(2) 0.0407(9) Uani 1 1 d . . . . .
H1 H 0.555803 0.711154 0.368943 0.049 Uiso 1 1 calc R U . . .
C2 C 0.59423(16) 0.72574(16) 0.2170(2) 0.0400(9) Uani 1 1 d . . . . .
C3 C 0.59798(14) 0.67547(15) 0.2286(2) 0.0345(8) Uani 1 1 d . . . . .
C4 C 0.61747(16) 0.63781(16) 0.1832(2) 0.0400(9) Uani 1 1 d . . . . .
H4 H 0.62874 0.647316 0.138035 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6077(2) 0.7576(2) 0.1554(3) 0.0601(14) Uani 1 1 d . . . . .
H5A H 0.579102 0.778238 0.142344 0.09 Uiso 1 1 calc R U . . .
H5B H 0.617056 0.736256 0.115989 0.09 Uiso 1 1 calc R U . . .
H5C H 0.635904 0.779118 0.16778 0.09 Uiso 1 1 calc R U . . .
C6 C 0.47826(14) 0.54387(14) 0.4182(2) 0.0333(8) Uani 1 1 d . . . . .
H6 H 0.466461 0.524832 0.379786 0.04 Uiso 1 1 calc R U . . .
C7 C 0.48306(14) 0.57582(14) 0.5246(2) 0.0338(8) Uani 1 1 d . . . . .
C8 C 0.52111(14) 0.59324(13) 0.48281(19) 0.0295(7) Uani 1 1 d . . . . .
C9 C 0.56163(14) 0.62536(14) 0.5001(2) 0.0323(8) Uani 1 1 d . . . . .
H9 H 0.563183 0.639643 0.545441 0.039 Uiso 1 1 calc R U . . .
C10 C 0.47013(18) 0.58610(18) 0.5985(2) 0.0442(10) Uani 1 1 d . . . . .
H10A H 0.435354 0.597041 0.601396 0.066 Uiso 1 1 calc R U . . .
H10B H 0.491951 0.612339 0.616688 0.066 Uiso 1 1 calc R U . . .
H10C H 0.474536 0.555709 0.626193 0.066 Uiso 1 1 calc R U . . .
C11 C 0.60145(16) 0.47252(15) 0.2814(2) 0.0374(9) Uani 1 1 d . . . . .
H11 H 0.632853 0.468858 0.303773 0.045 Uiso 1 1 calc R U . . .
C12 C 0.53437(17) 0.45440(15) 0.2205(2) 0.0384(9) Uani 1 1 d . . . . .
C13 C 0.53218(15) 0.50236(14) 0.24405(19) 0.0335(8) Uani 1 1 d . . . . .
C14 C 0.49473(16) 0.53972(15) 0.2326(2) 0.0380(9) Uani 1 1 d . . . . .
H14 H 0.466136 0.53149 0.205691 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4988(2) 0.42336(18) 0.1794(3) 0.0549(12) Uani 1 1 d . . . . .
H15A H 0.514966 0.412034 0.136311 0.082 Uiso 1 1 calc R U . . .
H15B H 0.46933 0.443235 0.167669 0.082 Uiso 1 1 calc R U . . .
H15C H 0.488728 0.394408 0.207229 0.082 Uiso 1 1 calc R U . . .
C16 C 0.70410(16) 0.60975(16) 0.3341(2) 0.0397(9) Uani 1 1 d . . . . .
H16 H 0.700797 0.635817 0.300814 0.048 Uiso 1 1 calc R U . . .
C17 C 0.73887(17) 0.55686(16) 0.4066(3) 0.0455(10) Uani 1 1 d . . . . .
C18 C 0.68796(15) 0.55137(14) 0.4071(2) 0.0331(8) Uani 1 1 d . . . . .
C19 C 0.65802(15) 0.51811(14) 0.4479(2) 0.0347(8) Uani 1 1 d . . . . .
H19 H 0.673959 0.497526 0.481512 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7786(2) 0.5295(2) 0.4447(4) 0.0735(19) Uani 1 1 d . . . . .
H20A H 0.800289 0.51255 0.411087 0.11 Uiso 1 1 calc R U . . .
H20B H 0.763422 0.504897 0.475939 0.11 Uiso 1 1 calc R U . . .
H20C H 0.798369 0.553146 0.472289 0.11 Uiso 1 1 calc R U . . .
Cd1 Cd 0.58206(2) 0.58653(2) 0.33988(2) 0.02782(11) Uani 1 1 d . . . . .
F1 F 0.6519(4) 0.3785(9) 0.4049(11) 0.213(10) Uani 0.508(13) 1 d . U P A 1
F2 F 0.7109(3) 0.3520(3) 0.3421(4) 0.056(2) Uani 0.508(13) 1 d . U P A 1
F3 F 0.7644(5) 0.3857(6) 0.4128(11) 0.162(7) Uani 0.508(13) 1 d . U P A 1
F4 F 0.6965(9) 0.4054(5) 0.4857(5) 0.155(9) Uani 0.508(13) 1 d . U P A 1
F5 F 0.7226(7) 0.3336(8) 0.4562(8) 0.077(4) Uani 0.508(13) 1 d . U P A 1
F1A F 0.6775(9) 0.3655(8) 0.3465(7) 0.174(9) Uani 0.492(13) 1 d . U P A 2
F2A F 0.7578(5) 0.3752(4) 0.3645(7) 0.113(6) Uani 0.492(13) 1 d . U P A 2
F3A F 0.7382(5) 0.4120(5) 0.4703(6) 0.105(4) Uani 0.492(13) 1 d . U P A 2
F4A F 0.6598(3) 0.3951(4) 0.4514(7) 0.085(4) Uani 0.492(13) 1 d . U P A 2
F5A F 0.7055(10) 0.3297(7) 0.4372(11) 0.129(8) Uani 0.492(13) 1 d . U P A 2
F6 F 0.70571(18) 0.43557(14) 0.3736(2) 0.0908(12) Uani 1 1 d . . . . .
F7 F 0.4798(4) 0.4449(2) 0.0223(3) 0.092(3) Uani 0.772(19) 1 d . . P B 1
F7A F 0.5243(14) 0.4536(7) 0.0207(10) 0.094(12) Uani 0.228(19) 1 d . . P B 2
F8 F 0.5453(2) 0.4770(2) -0.0401(3) 0.139(2) Uani 1 1 d . . . . .
F9 F 0.5319(2) 0.50551(18) 0.0689(2) 0.1102(17) Uani 1 1 d . . . . .
F10 F 0.48955(14) 0.70927(14) 0.4440(2) 0.0771(10) Uani 1 1 d . . . . .
F11 F 0.44270(14) 0.76419(13) 0.5029(2) 0.0822(11) Uani 1 1 d . . . . .
F12 F 0.51060(16) 0.79116(12) 0.5607(2) 0.0826(11) Uani 1 1 d . . . . .
N1 N 0.58118(12) 0.66456(12) 0.29548(17) 0.0348(7) Uani 1 1 d . . . . .
N2 N 0.57526(14) 0.74503(13) 0.2768(2) 0.0450(8) Uani 1 1 d . . . . .
H2 H 0.568572 0.776661 0.284431 0.054 Uiso 1 1 calc R U . . .
N3 N 0.51737(11) 0.57309(11) 0.41631(16) 0.0290(6) Uani 1 1 d . . . . .
N4 N 0.45683(12) 0.54446(12) 0.48268(17) 0.0349(7) Uani 1 1 d . . . . .
H4A H 0.430321 0.527335 0.495178 0.042 Uiso 1 1 calc R U . . .
N5 N 0.57424(12) 0.51307(12) 0.28287(16) 0.0317(7) Uani 1 1 d . . . . .
N6 N 0.57842(14) 0.43651(13) 0.24353(17) 0.0394(8) Uani 1 1 d . . . . .
H6A H 0.590243 0.406489 0.235353 0.047 Uiso 1 1 calc R U . . .
N7 N 0.66675(12) 0.58465(11) 0.36043(17) 0.0313(7) Uani 1 1 d . . . . .
N8 N 0.74784(14) 0.59376(15) 0.3603(2) 0.0509(10) Uani 1 1 d . . . . .
H8 H 0.777422 0.605457 0.349167 0.061 Uiso 1 1 calc R U . . .
O1 O 0.62022(12) 0.59396(11) 0.19996(17) 0.0462(7) Uani 1 1 d . . . . .
O2 O 0.59459(10) 0.63496(10) 0.45753(14) 0.0335(6) Uani 1 1 d . . . . .
O3 O 0.49862(12) 0.58225(10) 0.25671(15) 0.0402(6) Uani 1 1 d . . . . .
O4 O 0.61280(10) 0.51511(10) 0.44118(15) 0.0375(6) Uani 1 1 d . . . . .
O5 O 0.84251(11) 0.5943(3) 0.2781(3) 0.078(3) Uani 0.670(13) 1 d G . P . .
H5D H 0.84012 0.625795 0.274296 0.117 Uiso 0.670(13) 1 d G U P . .
H5E H 0.870091 0.587296 0.258647 0.117 Uiso 0.670(13) 1 d G U P . .
O6 O 0.42171(11) 0.65067(14) 0.2940(2) 0.0676(16) Uani 0.822(9) 1 d G . P . .
H6B H 0.426049 0.655505 0.250582 0.101 Uiso 0.822(9) 1 d G U P . .
H6C H 0.44909 0.638257 0.308063 0.101 Uiso 0.822(9) 1 d G U P . .
O7 O 0.40342(11) 0.64634(18) 0.4402(2) 0.0695(16) Uani 0.822(9) 1 d G . P . .
H7A H 0.402661 0.635567 0.398474 0.104 Uiso 0.822(9) 1 d G U P . .
H7B H 0.414668 0.675828 0.436742 0.104 Uiso 0.822(9) 1 d G U P . .
P1 P 0.70826(5) 0.38223(5) 0.41125(7) 0.0503(3) Uani 1 1 d . . . . .
P2 P 0.5 0.5 0 0.0839(9) Uani 1 2 d S . P . .
P3 P 0.5 0.75 0.50395(11) 0.0568(5) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.303(6) . ?
C1 N2 1.359(6) . ?
C1 H1 0.95 . ?
C2 N2 1.355(6) . ?
C2 C3 1.371(6) . ?
C2 C5 1.500(6) . ?
C3 N1 1.388(5) . ?
C3 C4 1.432(6) . ?
C4 O1 1.222(5) . ?
C4 H4 0.95 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 N3 1.311(5) . ?
C6 N4 1.361(5) . ?
C6 H6 0.95 . ?
C7 N4 1.359(5) . ?
C7 C8 1.379(5) . ?
C7 C10 1.482(6) . ?
C8 N3 1.386(5) . ?
C8 C9 1.426(5) . ?
C9 O2 1.229(5) . ?
C9 H9 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N5 1.311(5) . ?
C11 N6 1.357(5) . ?
C11 H11 0.95 . ?
C12 N6 1.350(6) . ?
C12 C13 1.365(5) . ?
C12 C15 1.491(6) . ?
C13 N5 1.381(5) . ?
C13 C14 1.437(6) . ?
C14 O3 1.235(5) . ?
C14 H14 0.95 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N7 1.309(5) . ?
C16 N8 1.347(6) . ?
C16 H16 0.95 . ?
C17 N8 1.350(6) . ?
C17 C18 1.374(6) . ?
C17 C20 1.486(6) . ?
C18 N7 1.385(5) . ?
C18 C19 1.432(6) . ?
C19 O4 1.223(5) . ?
C19 H19 0.95 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
Cd1 N1 2.260(3) . ?
Cd1 N5 2.263(3) . ?
Cd1 N3 2.299(3) . ?
Cd1 N7 2.307(3) . ?
Cd1 O2 2.621(3) . ?
F1 P1 1.520(12) . ?
F2 P1 1.554(7) . ?
F3 P1 1.511(13) . ?
F4 P1 1.586(8) . ?
F5 P1 1.609(17) . ?
F1A P1 1.554(11) . ?
F2A P1 1.615(8) . ?
F3A P1 1.599(9) . ?
F4A P1 1.549(8) . ?
F5A P1 1.496(18) . ?
F6 P1 1.604(4) . ?
F7 P2 1.633(7) . ?
F7A P2 1.460(18) . ?
F8 P2 1.565(5) . ?
F9 P2 1.580(4) . ?
F10 P3 1.609(4) . ?
F11 P3 1.584(4) . ?
F12 P3 1.576(4) . ?
N2 H2 0.88 . ?
N4 H4A 0.88 . ?
N6 H6A 0.88 . ?
N8 H8 0.88 . ?
O5 H5D 0.8498 . ?
O5 H5E 0.8498 . ?
O6 H6B 0.8495 . ?
O6 H6C 0.8502 . ?
O7 H7A 0.8502 . ?
O7 H7B 0.8497 . ?

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 C1 N2 111.0(4) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
N2 C2 C3 105.5(4) . . ?
N2 C2 C5 122.4(4) . . ?
C3 C2 C5 132.1(4) . . ?
C2 C3 N1 109.5(4) . . ?
C2 C3 C4 128.5(4) . . ?
N1 C3 C4 122.0(4) . . ?
O1 C4 C3 122.8(4) . . ?
O1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 110.9(3) . . ?
N3 C6 H6 124.5 . . ?
N4 C6 H6 124.5 . . ?
N4 C7 C8 104.6(3) . . ?
N4 C7 C10 123.9(4) . . ?
C8 C7 C10 131.6(4) . . ?
C7 C8 N3 110.3(3) . . ?
C7 C8 C9 129.5(4) . . ?
N3 C8 C9 120.2(3) . . ?
O2 C9 C8 121.5(3) . . ?
O2 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 N6 110.4(4) . . ?
N5 C11 H11 124.8 . . ?
N6 C11 H11 124.8 . . ?
N6 C12 C13 105.3(4) . . ?
N6 C12 C15 122.3(4) . . ?
C13 C12 C15 132.3(4) . . ?
C12 C13 N5 109.8(4) . . ?
C12 C13 C14 129.6(4) . . ?
N5 C13 C14 120.6(3) . . ?
O3 C14 C13 121.9(4) . . ?
O3 C14 H14 119 . . ?
C13 C14 H14 119 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 N8 111.1(4) . . ?
N7 C16 H16 124.5 . . ?
N8 C16 H16 124.5 . . ?
N8 C17 C18 105.1(4) . . ?
N8 C17 C20 123.8(4) . . ?
C18 C17 C20 131.1(5) . . ?
C17 C18 N7 109.6(4) . . ?
C17 C18 C19 128.9(4) . . ?
N7 C18 C19 121.5(3) . . ?
O4 C19 C18 122.7(4) . . ?
O4 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 Cd1 N5 128.68(12) . . ?
N1 Cd1 N3 112.12(12) . . ?
N5 Cd1 N3 95.74(11) . . ?
N1 Cd1 N7 95.43(11) . . ?
N5 Cd1 N7 98.89(11) . . ?
N3 Cd1 N7 129.22(11) . . ?
N1 Cd1 O2 82.23(10) . . ?
N5 Cd1 O2 149.09(10) . . ?
N3 Cd1 O2 68.17(10) . . ?
N7 Cd1 O2 74.82(10) . . ?
C1 N1 C3 105.8(3) . . ?
C1 N1 Cd1 131.6(3) . . ?
C3 N1 Cd1 122.6(3) . . ?
C2 N2 C1 108.3(4) . . ?
C2 N2 H2 125.9 . . ?
C1 N2 H2 125.9 . . ?
C6 N3 C8 105.4(3) . . ?
C6 N3 Cd1 135.8(3) . . ?
C8 N3 Cd1 117.9(2) . . ?
C7 N4 C6 108.8(3) . . ?
C7 N4 H4A 125.6 . . ?
C6 N4 H4A 125.6 . . ?
C11 N5 C13 105.7(3) . . ?
C11 N5 Cd1 133.0(3) . . ?
C13 N5 Cd1 121.1(2) . . ?
C12 N6 C11 108.7(3) . . ?
C12 N6 H6A 125.7 . . ?
C11 N6 H6A 125.7 . . ?
C16 N7 C18 105.4(3) . . ?
C16 N7 Cd1 132.7(3) . . ?
C18 N7 Cd1 121.9(3) . . ?
C16 N8 C17 108.8(4) . . ?
C16 N8 H8 125.6 . . ?
C17 N8 H8 125.6 . . ?
C9 O2 Cd1 111.9(2) . . ?
H5D O5 H5E 104.4 . . ?
H6B O6 H6C 104.5 . . ?
H7A O7 H7B 104.5 . . ?
F3 P1 F1 176.5(10) . . ?
F5A P1 F4A 90.2(10) . . ?
F3 P1 F2 90.2(7) . . ?
F1 P1 F2 86.7(7) . . ?
F5A P1 F1A 88.1(11) . . ?
F4A P1 F1A 90.8(10) . . ?
F3 P1 F4 99.1(10) . . ?
F1 P1 F4 84.2(10) . . ?
F2 P1 F4 168.1(9) . . ?
F5A P1 F3A 105.0(11) . . ?
F4A P1 F3A 87.7(7) . . ?
F1A P1 F3A 166.7(9) . . ?
F5A P1 F6 171.0(10) . . ?
F3 P1 F6 89.8(7) . . ?
F1 P1 F6 88.9(10) . . ?
F4A P1 F6 89.3(3) . . ?
F2 P1 F6 94.9(3) . . ?
F1A P1 F6 82.9(7) . . ?
F4 P1 F6 92.6(4) . . ?
F3A P1 F6 83.9(5) . . ?
F3 P1 F5 78.5(10) . . ?
F1 P1 F5 103.1(12) . . ?
F2 P1 F5 91.3(7) . . ?
F4 P1 F5 83.4(7) . . ?
F6 P1 F5 166.8(7) . . ?
F5A P1 F2A 96.6(10) . . ?
F4A P1 F2A 173.0(4) . . ?
F1A P1 F2A 87.9(9) . . ?
F3A P1 F2A 92.1(7) . . ?
F6 P1 F2A 83.7(3) . . ?
F7A P2 F7A 180 9_665 . ?
F7A P2 F8 123.3(10) 9_665 . ?
F7A P2 F8 56.7(10) . . ?
F8 P2 F8 180 9_665 . ?
F8 P2 F9 91.5(3) 9_665 9_665 ?
F8 P2 F9 88.5(3) . 9_665 ?
F7A P2 F9 112.9(11) 9_665 . ?
F7A P2 F9 67.1(11) . . ?
F8 P2 F9 88.5(3) 9_665 . ?
F8 P2 F9 91.5(3) . . ?
F9 P2 F9 180.00(16) 9_665 . ?
F8 P2 F7 91.7(4) 9_665 9_665 ?
F8 P2 F7 88.3(4) . 9_665 ?
F9 P2 F7 92.7(3) 9_665 9_665 ?
F9 P2 F7 87.3(3) . 9_665 ?
F8 P2 F7 88.3(4) 9_665 . ?
F8 P2 F7 91.7(4) . . ?
F9 P2 F7 87.3(3) 9_665 . ?
F9 P2 F7 92.7(3) . . ?
F7 P2 F7 180 9_665 . ?
F12 P3 F12 92.8(3) . 6_564 ?
F12 P3 F11 90.1(2) . 6_564 ?
F12 P3 F11 90.9(2) 6_564 6_564 ?
F12 P3 F11 90.9(2) . . ?
F12 P3 F11 90.1(2) 6_564 . ?
F11 P3 F11 178.5(4) 6_564 . ?
F12 P3 F10 178.1(2) . . ?
F12 P3 F10 89.1(2) 6_564 . ?
F11 P3 F10 89.8(2) 6_564 . ?
F11 P3 F10 89.1(2) . . ?
F12 P3 F10 89.1(2) . 6_564 ?
F12 P3 F10 178.1(2) 6_564 6_564 ?
F11 P3 F10 89.1(2) 6_564 6_564 ?
F11 P3 F10 89.8(2) . 6_564 ?
F10 P3 F10 89.1(3) . 6_564 ?

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
N2 C2 C3 N1 0.1(5) . . . . ?
C5 C2 C3 N1 178.6(5) . . . . ?
N2 C2 C3 C4 -177.6(4) . . . . ?
C5 C2 C3 C4 1.0(8) . . . . ?
C2 C3 C4 O1 177.9(4) . . . . ?
N1 C3 C4 O1 0.5(6) . . . . ?
N4 C7 C8 N3 0.8(4) . . . . ?
C10 C7 C8 N3 -179.3(4) . . . . ?
N4 C7 C8 C9 -176.5(4) . . . . ?
C10 C7 C8 C9 3.4(7) . . . . ?
C7 C8 C9 O2 175.2(4) . . . . ?
N3 C8 C9 O2 -1.8(5) . . . . ?
N6 C12 C13 N5 -1.5(4) . . . . ?
C15 C12 C13 N5 177.2(4) . . . . ?
N6 C12 C13 C14 177.1(4) . . . . ?
C15 C12 C13 C14 -4.1(8) . . . . ?
C12 C13 C14 O3 -178.6(4) . . . . ?
N5 C13 C14 O3 0.0(6) . . . . ?
N8 C17 C18 N7 0.7(5) . . . . ?
C20 C17 C18 N7 -177.7(5) . . . . ?
N8 C17 C18 C19 -178.6(4) . . . . ?
C20 C17 C18 C19 3.0(9) . . . . ?
C17 C18 C19 O4 -176.5(4) . . . . ?
N7 C18 C19 O4 4.3(6) . . . . ?
N2 C1 N1 C3 0.9(5) . . . . ?
N2 C1 N1 Cd1 178.3(3) . . . . ?
C2 C3 N1 C1 -0.6(5) . . . . ?
C4 C3 N1 C1 177.2(4) . . . . ?
C2 C3 N1 Cd1 -178.3(3) . . . . ?
C4 C3 N1 Cd1 -0.5(5) . . . . ?
C3 C2 N2 C1 0.5(5) . . . . ?
C5 C2 N2 C1 -178.3(4) . . . . ?
N1 C1 N2 C2 -0.9(5) . . . . ?
N4 C6 N3 C8 0.1(4) . . . . ?
N4 C6 N3 Cd1 168.4(3) . . . . ?
C7 C8 N3 C6 -0.6(4) . . . . ?
C9 C8 N3 C6 177.0(3) . . . . ?
C7 C8 N3 Cd1 -171.4(2) . . . . ?
C9 C8 N3 Cd1 6.2(4) . . . . ?
C8 C7 N4 C6 -0.7(4) . . . . ?
C10 C7 N4 C6 179.4(4) . . . . ?
N3 C6 N4 C7 0.4(4) . . . . ?
N6 C11 N5 C13 -0.1(4) . . . . ?
N6 C11 N5 Cd1 174.5(2) . . . . ?
C12 C13 N5 C11 1.1(4) . . . . ?
C14 C13 N5 C11 -177.7(4) . . . . ?
C12 C13 N5 Cd1 -174.3(2) . . . . ?
C14 C13 N5 Cd1 6.9(5) . . . . ?
C13 C12 N6 C11 1.4(4) . . . . ?
C15 C12 N6 C11 -177.5(4) . . . . ?
N5 C11 N6 C12 -0.8(4) . . . . ?
N8 C16 N7 C18 1.1(5) . . . . ?
N8 C16 N7 Cd1 -177.0(3) . . . . ?
C17 C18 N7 C16 -1.1(5) . . . . ?
C19 C18 N7 C16 178.3(4) . . . . ?
C17 C18 N7 Cd1 177.2(3) . . . . ?
C19 C18 N7 Cd1 -3.4(5) . . . . ?
N7 C16 N8 C17 -0.7(5) . . . . ?
C18 C17 N8 C16 0.0(5) . . . . ?
C20 C17 N8 C16 178.6(5) . . . . ?
C8 C9 O2 Cd1 -2.8(4) . . . . ?

# END of CIF

