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

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

data_Cd(BDC)(AZPY)_ScCO2_0_0001_GPa_298_K
_database_code_depnum_ccdc_archive 'CCDC 2046185'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Cd(BDC)(AZPY)_ScCO2_0_0001_GPa_298_K 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.925 Why?
RESPONSE: Low factor is a result from the weak diffraction and the inclusion of reflections that are essentially unobserved. Crystal after supercritical CO2 treatment significantly lost its crystallinity.
;
_vrf_RINTA01_Cd(BDC)(AZPY)_ScCO2_0_0001_GPa_298_K 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Low factor is a result from the weak diffraction and the inclusion of reflections that are essentially unobserved. Crystal after supercritical CO2 treatment significantly lost its crystallinity.
;
_vrf_PLAT020_Cd(BDC)(AZPY)_ScCO2_0_0001_GPa_298_K 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.247 Report
RESPONSE: Low factor is a result from the weak diffraction and the inclusion of reflections that are essentially unobserved. Crystal after supercritical CO2 treatment significantly lost its crystallinity.
;
_vrf_PLAT342_Cd(BDC)(AZPY)_ScCO2_0_0001_GPa_298_K 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03333 Ang.
RESPONSE: Low factor is a result from the weak diffraction and the inclusion of reflections that are essentially unobserved. Crystal after supercritical CO2 treatment significantly lost its crystallinity.
;
_vrf_PLAT601_Cd(BDC)(AZPY)_ScCO2_0_0001_GPa_298_K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        112 Ang**3
RESPONSE: This is the desired effect for the MOF compound AMU3. Supercritical CO2 treatment gave the expected effect of guest removal. 
;
_vrf_PLAT911_Cd(BDC)(AZPY)_ScCO2_0_0001_GPa_298_K 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        143 Report
RESPONSE: Low factor is a result from the weak diffraction and the inclusion of reflections that are essentially unobserved. Crystal after supercritical CO2 treatment significantly lost its crystallinity.
;
# Added during the CSD deposition process: Tuesday 24 November 2020 04:59 PM
# end Validation Reply Form

_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_common            AMU3
_chemical_name_systematic        Cd(BDC)(AZPY)
_chemical_formula_moiety         'C18 H12 Cd N4 O4'
_chemical_formula_sum            'C18 H12 Cd N4 O4'
_chemical_formula_weight         460.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.6516(14)
_cell_length_b                   20.855(2)
_cell_length_c                   14.2061(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4044.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.3760
_cell_measurement_theta_min      4.2220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.908
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange/green
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 9 -4 0.0235
7 -9 1 0.0471
-7 9 -1 0.0285
2 7 8 0.0185
-6 -11 0 0.0113
-1 -6 -8 0.0084
1 5 9 0.0152

_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.026
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2472
_diffrn_reflns_av_unetI/netI     0.2334
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8944
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.349
_diffrn_reflns_theta_min         4.240
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -15.00   1.00   12.83    --  -41.73 -57.00  60.00   45
  2  ω      4.00  38.00   1.00   12.83    --  -41.73  19.00  90.00   34
  3  ω     -5.00  22.00   1.00   12.83    --  -41.73  37.00 120.00   27
  4  ω   -109.00 -37.00   1.00   12.83    --  -41.73 -57.00  30.00   72
  5  ω    -36.00  26.00   1.00   12.83    --   41.73 -19.00 -30.00   62
  6  ω     37.00  65.00   1.00   12.83    --   41.73 -57.00 -30.00   28
  7  ω     19.00 118.00   1.00   12.83    --   41.73  77.00 -60.00   99
  8  ω    -12.00  21.00   1.00   12.83    --   41.73 -19.00-180.00   33
  9  ω     82.00 147.00   1.00   17.32    --  112.00 111.00-150.00   65
 10  ω    133.00 158.00   1.00   17.32    --  112.00  30.00 150.00   25
 11  ω    112.00 158.00   1.00   17.32    --  112.00  77.00  30.00   46
 12  ω     43.00  69.00   1.00   17.32    --  112.00 -61.00 150.00   26
 13  ω     79.00 145.00   1.00   17.32    --  112.00 111.00-180.00   66
 14  ω     41.00  66.00   1.00   17.32    --  112.00 -61.00  30.00   25
 15  ω    120.00 158.00   1.00   17.32    --  112.00  76.00 -23.19   38
 16  ω     86.00 115.00   1.00   17.32    --  112.00  45.00  60.00   29
 17  ω    121.00 155.00   1.00   17.32    --  112.00  77.00  60.00   34
 18  ω     41.00  67.00   1.00   17.32    --  112.00 -61.00 120.00   26
 19  ω    122.00 154.00   1.00   17.32    --  112.00  75.00   4.78   32
 20  ω     79.00 106.00   1.00   17.32    --  112.00  77.00  60.00   27
 21  ω     38.00  94.00   1.00   17.32    --  112.00 -94.00  30.00   56
 22  ω     80.00 105.00   1.00   17.32    --  112.00  77.00  30.00   25
 23  ω     84.00 111.00   1.00   17.32    --  112.00  61.00   0.00   27
 24  ω     37.00  43.00   1.00   17.32    --  112.00 -77.00 -30.00    6
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0684835000
_diffrn_orient_matrix_UB_12      0.0553681000
_diffrn_orient_matrix_UB_13      -0.0287273000
_diffrn_orient_matrix_UB_21      0.0880642000
_diffrn_orient_matrix_UB_22      0.0366612000
_diffrn_orient_matrix_UB_23      -0.0411985000
_diffrn_orient_matrix_UB_31      -0.0172097000
_diffrn_orient_matrix_UB_32      -0.0323337000
_diffrn_orient_matrix_UB_33      -0.0960991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                817
_reflns_number_total             2010
_reflns_special_details          
;
 Data were collected at room temperature and pressure.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.2427
_refine_ls_R_factor_gt           0.1234
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2648
_refine_ls_wR_factor_ref         0.3443
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.06690(8) 0.09813(15) 0.0528(7) Uani 1 2 d S T P . .
O4 O 0.000000 0.4431(8) 0.4320(14) 0.076(7) Uani 1 2 d S T P . .
O3 O 0.000000 0.4848(8) 0.2912(14) 0.102(9) Uani 1 2 d S T P . .
O1 O 0.000000 0.1807(8) 0.0900(14) 0.079(6) Uani 1 2 d S T P . .
C1 C 0.000000 0.2519(12) 0.223(2) 0.064(7) Uani 1 2 d S T P . .
C8 C 0.000000 0.4395(10) 0.345(2) 0.045(5) Uani 1 2 d S T P . .
C2 C 0.000000 0.3069(12) 0.166(2) 0.067(8) Uani 1 2 d S T P . .
H2 H 0.000000 0.302929 0.101018 0.080 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.1393(8) 0.2249(13) 0.090(7) Uani 1 2 d S T P . .
C5 C 0.000000 0.3171(10) 0.362(2) 0.056(7) Uani 1 2 d S T P . .
H5 H 0.000000 0.320525 0.427233 0.068 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2591(10) 0.318(2) 0.068(9) Uani 1 2 d S T P . .
H6 H 0.000000 0.222358 0.354786 0.082 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.1872(13) 0.173(2) 0.063(7) Uani 1 2 d S T P . .
C4 C 0.000000 0.3728(10) 0.302(2) 0.050(6) Uani 1 2 d S T P . .
C3 C 0.000000 0.3648(14) 0.206(2) 0.078(9) Uani 1 2 d S T P . .
H3 H 0.000000 0.400828 0.167050 0.093 Uiso 1 2 calc R U P . .
C2' C 0.2149(13) 0.1178(7) 0.0354(13) 0.132(8) Uani 1 1 d G U . . .
H2' H 0.177910 0.148832 0.004584 0.158 Uiso 1 1 calc R U . . .
N1' N 0.1685(8) 0.0684(7) 0.0835(11) 0.083(5) Uani 1 1 d G U . . .
C6' C 0.2237(12) 0.0220(7) 0.1296(11) 0.108(7) Uani 1 1 d G U . . .
H6' H 0.192665 -0.011051 0.161810 0.129 Uiso 1 1 calc R U . . .
C5' C 0.3254(12) 0.0252(8) 0.1277(12) 0.115(8) Uani 1 1 d G U . . .
H5' H 0.362386 -0.005831 0.158543 0.138 Uiso 1 1 calc R U . . .
C4' C 0.3718(9) 0.0746(10) 0.0796(14) 0.113(8) Uani 1 1 d G U . . .
C3' C 0.3166(13) 0.1210(8) 0.0335(14) 0.134(9) Uani 1 1 d G U . . .
H3' H 0.347634 0.154052 0.001317 0.160 Uiso 1 1 calc R U . . .
N2' N 0.480(3) 0.0512(14) 0.082(2) 0.078(9) Uani 0.5 1 d . . P A -1
N2" N 0.471(3) 0.1013(16) 0.061(3) 0.082(9) Uani 0.5 1 d . . P A -1


_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
Cd1 O4 2.617(16) 10_556 ?
Cd1 O4 2.37(2) 2_554 ?
Cd1 O3 2.324(18) 10_556 ?
Cd1 O1 2.376(17) . ?
Cd1 O2 2.350(17) . ?
Cd1 C7 2.72(3) . ?
Cd1 N1' 2.309(13) 11 ?
Cd1 N1' 2.309(12) . ?
O4 C8 1.24(3) . ?
O3 C8 1.22(3) . ?
O1 C7 1.19(3) . ?
C1 C2 1.40(4) . ?
C1 C6 1.36(4) . ?
C1 C7 1.52(3) . ?
C8 C4 1.52(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.33(3) . ?
O2 C7 1.24(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.36(3) . ?
C5 C4 1.44(3) . ?
C6 H6 0.9300 . ?
C4 C3 1.38(4) . ?
C3 H3 0.9300 . ?
C2' H2' 0.9300 . ?
C2' N1' 1.3900 . ?
C2' C3' 1.3900 . ?
N1' C6' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' C5' 1.3900 . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.55(5) . ?
C4' N2" 1.49(4) . ?
C3' H3' 0.9300 . ?
N2' N2" 1.09(4) . ?

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
O4 Cd1 O4 75.5(6) 2_554 10_556 ?
O4 Cd1 O1 92.3(6) 2_554 . ?
O4 Cd1 C7 118.0(8) 2_554 . ?
O4 Cd1 C7 166.5(8) 10_556 . ?
O3 Cd1 O4 127.5(6) 10_556 2_554 ?
O3 Cd1 O4 52.0(6) 10_556 10_556 ?
O3 Cd1 O1 140.2(7) 10_556 . ?
O3 Cd1 O2 87.4(7) 10_556 . ?
O3 Cd1 C7 114.5(9) 10_556 . ?
O1 Cd1 O4 167.8(7) . 10_556 ?
O1 Cd1 C7 25.8(7) . . ?
O2 Cd1 O4 139.4(6) . 10_556 ?
O2 Cd1 O4 145.1(6) . 2_554 ?
O2 Cd1 O1 52.8(7) . . ?
O2 Cd1 C7 27.1(7) . . ?
N1' Cd1 O4 84.9(14) 11 2_554 ?
N1' Cd1 O4 89.9(4) . 10_556 ?
N1' Cd1 O4 89.9(14) 11 10_556 ?
N1' Cd1 O4 84.9(4) . 2_554 ?
N1' Cd1 O3 94.0(4) . 10_556 ?
N1' Cd1 O3 94.0(15) 11 10_556 ?
N1' Cd1 O1 89.0(15) 11 . ?
N1' Cd1 O1 89.0(4) . . ?
N1' Cd1 O2 93.5(14) 11 . ?
N1' Cd1 O2 93.5(4) . . ?
N1' Cd1 C7 91.3(14) 11 . ?
N1' Cd1 C7 91.3(4) . . ?
N1' Cd1 N1' 169.6(18) . 11 ?
Cd1 O4 Cd1 104.5(6) 2 10_566 ?
C8 O4 Cd1 84.1(14) . 10_566 ?
C8 O4 Cd1 171.4(16) . 2 ?
C8 O3 Cd1 98.4(17) . 10_566 ?
C7 O1 Cd1 93.8(17) . . ?
C2 C1 C7 117(3) . . ?
C6 C1 C2 119(2) . . ?
C6 C1 C7 124(3) . . ?
O4 C8 C4 117(2) . . ?
O3 C8 O4 126(2) . . ?
O3 C8 C4 117(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120(3) . . ?
C3 C2 H2 119.9 . . ?
C7 O2 Cd1 93.5(17) . . ?
C6 C5 H5 121.8 . . ?
C6 C5 C4 116(3) . . ?
C4 C5 H5 121.8 . . ?
C1 C6 C5 124(3) . . ?
C1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
O1 C7 Cd1 60.5(15) . . ?
O1 C7 C1 124(3) . . ?
O1 C7 O2 120(3) . . ?
C1 C7 Cd1 175(2) . . ?
O2 C7 Cd1 59.4(14) . . ?
O2 C7 C1 116(3) . . ?
C5 C4 C8 120(2) . . ?
C3 C4 C8 121(2) . . ?
C3 C4 C5 119(2) . . ?
C2 C3 C4 122(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1' C2' H2' 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' N1' Cd1 120.5(9) . . ?
C6' N1' Cd1 119.3(9) . . ?
C6' N1' C2' 120.0 . . ?
N1' C6' H6' 120.0 . . ?
N1' C6' C5' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C5' C4' N2' 100.8(18) . . ?
C5' C4' N2" 141(2) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' N2' 138.1(18) . . ?
C3' C4' N2" 99(2) . . ?
N2" C4' N2' 42.1(16) . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
N2" N2' C4' 66(3) . . ?
N2' N2" C4' 72(3) . . ?

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
Cd1 O4 C8 O3 0.000(6) 10_566 . . . ?
Cd1 O4 C8 C4 180.000(5) 10_566 . . . ?
Cd1 O3 C8 O4 0.000(6) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(5) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(3) . . . . ?
Cd1 O1 C7 O2 0.000(2) . . . . ?
Cd1 O2 C7 O1 0.000(3) . . . . ?
Cd1 O2 C7 C1 180.000(3) . . . . ?
Cd1 N1' C6' C5' -175.0(10) . . . . ?
O4 C8 C4 C5 0.000(8) . . . . ?
O4 C8 C4 C3 180.000(7) . . . . ?
O3 C8 C4 C5 180.000(8) . . . . ?
O3 C8 C4 C3 0.000(7) . . . . ?
C1 C2 C3 C4 0.000(5) . . . . ?
C8 C4 C3 C2 180.000(6) . . . . ?
C2 C1 C6 C5 0.000(6) . . . . ?
C2 C1 C7 O1 0.000(4) . . . . ?
C2 C1 C7 O2 180.000(4) . . . . ?
C5 C4 C3 C2 0.000(6) . . . . ?
C6 C1 C2 C3 0.000(6) . . . . ?
C6 C1 C7 O1 180.000(5) . . . . ?
C6 C1 C7 O2 0.000(5) . . . . ?
C6 C5 C4 C8 180.000(6) . . . . ?
C6 C5 C4 C3 0.000(6) . . . . ?
C7 C1 C2 C3 180.000(5) . . . . ?
C7 C1 C6 C5 180.000(5) . . . . ?
C4 C5 C6 C1 0.000(6) . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -170.3(17) . . . . ?
C6' C5' C4' N2" 175(3) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -167(3) . . . . ?
C5' C4' N2" N2' 21(4) . . . . ?
C3' C2' N1' Cd1 174.9(10) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2' N2" 26(4) . . . . ?
C3' C4' N2" N2' -163(2) . . . . ?
N2' C4' C3' C2' 166(2) . . . . ?
N2" C4' C3' C2' -177.0(18) . . . . ?

####################################################################### 
# 
# 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_Cd(BDC)(AZPY)DMF_0_0001_GPa_298_K
_database_code_depnum_ccdc_archive 'CCDC 2046188'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_common            AMU3
_chemical_name_systematic        Cd(BDC)(AZPY)*DMF
_chemical_formula_moiety         'C18 H12 Cd N4 O4, 0.5(C6 H14 N2 O2)'
_chemical_formula_sum            'C21 H19 Cd N5 O5'
_chemical_formula_weight         533.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.7238(4)
_cell_length_b                   20.7039(6)
_cell_length_c                   14.7091(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4179.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3580
_cell_measurement_theta_min      4.2560
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.292
_exptl_absorpt_coefficient_mu    8.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-30 -7 8 0.0524
0 13 -1 0.0133
0 7 -8 0.0348
0 -7 8 0.0075
6 -9 -1 0.0840
-1 -13 -3 0.0265

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.04
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8571
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.433
_diffrn_reflns_theta_min         4.271
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  32.00   1.00   10.25    --  -40.71  37.00  60.00   82
  2  ω    -66.00  33.00   1.00   10.25    --  -40.71  37.00 -30.00   99
  3  ω    -35.00  28.00   1.00   10.25    --  -40.71  37.00-150.00   63
  4  ω     86.00 113.00   1.00   30.70    --  113.00  30.00-120.00   27
  5  ω     40.00  66.00   1.00   30.70    --  113.00 -30.00 120.00   26
  6  ω     39.00  70.00   1.00   30.70    --  113.00 -45.00  30.00   31
  7  ω     47.00  75.00   1.00   30.70    --  113.00 -45.00   0.00   28
  8  ω     36.00  69.00   1.00   30.70    --  113.00 -30.00-150.00   33
  9  ω     36.00  63.00   1.00   30.70    --  113.00 -30.00-120.00   27
 10  ω     46.00  76.00   1.00   30.70    --  113.00 -45.00  90.00   30
 11  ω     45.00  75.00   1.00   30.70    --  113.00 -45.00-180.00   30
 12  ω     76.00 158.00   1.00   30.70    --  113.00   0.00  60.00   82
 13  ω     45.00  75.00   1.00   30.70    --  113.00 -45.00 -60.00   30
 14  ω     28.00  56.00   1.00   30.70    --  113.00   0.00  60.00   28
 15  ω     43.00  75.00   1.00   30.70    --  113.00 -45.00 -30.00   32
 16  ω     61.00  87.00   1.00   30.70    --  113.00 -94.00   0.00   26
 17  ω     47.00  74.00   1.00   30.70    --  113.00 -77.00-180.00   27
 18  ω    100.00 142.00   1.00   30.70    --  113.00 -77.00-180.00   42
 19  ω     93.00 133.00   1.00   30.70    --  113.00  45.00 -30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0951085000
_diffrn_orient_matrix_UB_12      -0.0014855000
_diffrn_orient_matrix_UB_13      -0.0555884000
_diffrn_orient_matrix_UB_21      -0.0232625000
_diffrn_orient_matrix_UB_22      -0.0693530000
_diffrn_orient_matrix_UB_23      -0.0310746000
_diffrn_orient_matrix_UB_31      -0.0549015000
_diffrn_orient_matrix_UB_32      0.0269394000
_diffrn_orient_matrix_UB_33      -0.0831377000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2130
_reflns_number_total             2261
_reflns_special_details          
;
   Data were collected at room temperature and pressure.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+7.0673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.06637(2) 0.09475(2) 0.03644(18) Uani 1 2 d S T P . .
O4 O 0.000000 0.43895(19) 0.4368(3) 0.0548(11) Uani 1 2 d S T P . .
O3 O 0.000000 0.48343(18) 0.3021(3) 0.0580(11) Uani 1 2 d S T P . .
O1 O 0.000000 0.1819(2) 0.0904(3) 0.0592(12) Uani 1 2 d S T P . .
C1 C 0.000000 0.2496(2) 0.2214(4) 0.0414(10) Uani 1 2 d S T P . .
C8 C 0.000000 0.4345(2) 0.3520(4) 0.0411(12) Uani 1 2 d S T P . .
C2 C 0.000000 0.3057(2) 0.1694(4) 0.0453(11) Uani 1 2 d S T P . .
H2 H 0.000000 0.303213 0.106307 0.054 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.13515(19) 0.2235(3) 0.0652(12) Uani 1 2 d S T P . .
C5 C 0.000000 0.3132(2) 0.3586(4) 0.0440(11) Uani 1 2 d S T P . .
H5 H 0.000000 0.315451 0.421707 0.053 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2535(2) 0.3155(4) 0.0457(11) Uani 1 2 d S T P . .
H6 H 0.000000 0.215910 0.350052 0.055 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.1844(2) 0.1751(4) 0.0437(11) Uani 1 2 d S T P . .
C4 C 0.000000 0.3695(2) 0.3072(4) 0.0401(10) Uani 1 2 d S T P . .
C3 C 0.000000 0.3657(2) 0.2125(4) 0.0442(11) Uani 1 2 d S T P . .
H3 H 0.000000 0.403300 0.177932 0.053 Uiso 1 2 calc R U P . .
C2' C 0.2172(3) 0.1099(2) 0.0277(3) 0.108(3) Uani 1 1 d G . . . .
H2' H 0.180737 0.138412 -0.007322 0.130 Uiso 1 1 calc R U . . .
N1' N 0.17050(19) 0.06485(15) 0.0826(2) 0.0577(11) Uani 1 1 d G . . . .
C6' C 0.2250(3) 0.0222(2) 0.1350(3) 0.102(2) Uani 1 1 d G . . . .
H6' H 0.193745 -0.007908 0.171750 0.123 Uiso 1 1 calc R U . A 2
C5' C 0.3262(3) 0.0246(3) 0.1325(4) 0.123(3) Uani 1 1 d G . . . .
H5' H 0.362626 -0.003881 0.167592 0.148 Uiso 1 1 calc R U . . .
C4' C 0.37287(19) 0.0697(3) 0.0776(3) 0.110(4) Uani 1 1 d G . . . .
C3' C 0.3184(3) 0.1123(3) 0.0252(4) 0.130(3) Uani 1 1 d G . . . .
H3' H 0.349621 0.142439 -0.011480 0.156 Uiso 1 1 calc R U . . .
O5 O 0.2508(10) 0.3785(6) 0.1999(11) 0.134(5) Uani 0.5 1 d . . P B -1
N3 N 0.2488(13) 0.2724(6) 0.2207(9) 0.092(5) Uani 0.5 1 d . . P B -1
C10 C 0.250000 0.3318(8) 0.250000 0.114(4) Uani 1 2 d S T P . .
H10 H 0.250257 0.338839 0.312450 0.137 Uiso 0.5 1 calc R U P B -1
C11 C 0.2458(13) 0.2623(12) 0.1219(13) 0.117(6) Uani 0.5 1 d . . P B -1
H11A H 0.192714 0.233928 0.107086 0.175 Uiso 0.5 1 calc R U P B -1
H11B H 0.305956 0.243227 0.102146 0.175 Uiso 0.5 1 calc R U P B -1
H11C H 0.236660 0.302976 0.091852 0.175 Uiso 0.5 1 calc R U P B -1
N2' N 0.4767(6) 0.0467(5) 0.0908(5) 0.064(3) Uani 0.5 1 d . . P C -1
N2" N 0.4764(6) 0.0941(4) 0.0613(6) 0.068(3) Uani 0.5 1 d . . P C -1
C12 C 0.247(2) 0.2200(11) 0.283(2) 0.20(2) Uani 0.5 1 d . . P B -1
H12A H 0.244253 0.236483 0.344124 0.294 Uiso 0.5 1 calc R U P B -1
H12B H 0.305273 0.194621 0.275965 0.294 Uiso 0.5 1 calc R U P B -1
H12C H 0.191147 0.193544 0.271661 0.294 Uiso 0.5 1 calc R U P B -1


_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
Cd1 O4 2.326(5) 2_554 ?
Cd1 O3 2.291(4) 10_556 ?
Cd1 O1 2.393(4) . ?
Cd1 O2 2.369(4) . ?
Cd1 N1' 2.347(3) . ?
Cd1 N1' 2.347(3) 11 ?
O4 C8 1.250(8) . ?
O3 C8 1.250(7) . ?
O1 C7 1.247(7) . ?
C1 C2 1.390(7) . ?
C1 C6 1.387(8) . ?
C1 C7 1.511(6) . ?
C8 C4 1.499(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(7) . ?
O2 C7 1.243(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(7) . ?
C5 C4 1.390(7) . ?
C6 H6 0.9300 . ?
C4 C3 1.395(7) . ?
C3 H3 0.9300 . ?
C2' H2' 0.9300 . ?
C2' N1' 1.3900 . ?
C2' C3' 1.3900 . ?
N1' C6' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' C5' 1.3900 . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.514(9) . ?
C4' N2" 1.527(9) . ?
C3' H3' 0.9300 . ?
O5 C10 1.216(15) . ?
N3 C10 1.304(18) . ?
N3 C11 1.47(2) . ?
N3 C12 1.42(2) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O4 Cd1 O1 91.19(13) 2_554 . ?
O4 Cd1 O2 145.77(14) 2_554 . ?
O4 Cd1 N1' 85.61(9) 2_554 . ?
O4 Cd1 N1' 85.6(3) 2_554 11 ?
O3 Cd1 O4 128.74(14) 10_556 2_554 ?
O3 Cd1 O1 140.07(14) 10_556 . ?
O3 Cd1 O2 85.49(15) 10_556 . ?
O3 Cd1 N1' 92.3(3) 10_556 11 ?
O3 Cd1 N1' 92.31(8) 10_556 . ?
O2 Cd1 O1 54.58(14) . . ?
N1' Cd1 O1 90.7(3) 11 . ?
N1' Cd1 O1 90.65(8) . . ?
N1' Cd1 O2 93.9(3) 11 . ?
N1' Cd1 O2 93.94(8) . . ?
N1' Cd1 N1' 171.2(4) . 11 ?
C8 O4 Cd1 173.1(3) . 2 ?
C8 O3 Cd1 102.6(3) . 10_566 ?
C7 O1 Cd1 90.9(3) . . ?
C2 C1 C7 119.9(5) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 C7 120.1(5) . . ?
O4 C8 C4 120.3(4) . . ?
O3 C8 O4 121.7(4) . . ?
O3 C8 C4 118.0(5) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C7 O2 Cd1 92.1(3) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O1 C7 C1 119.1(5) . . ?
O2 C7 O1 122.5(5) . . ?
O2 C7 C1 118.4(5) . . ?
C5 C4 C8 121.0(5) . . ?
C5 C4 C3 119.7(5) . . ?
C3 C4 C8 119.4(5) . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N1' C2' H2' 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' N1' Cd1 119.66(19) . . ?
C6' N1' Cd1 120.18(19) . . ?
C6' N1' C2' 120.0 . . ?
N1' C6' H6' 120.0 . . ?
N1' C6' C5' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C5' C4' N2' 98.6(5) . . ?
C5' C4' N2" 137.9(5) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' N2' 140.9(5) . . ?
C3' C4' N2" 101.7(5) . . ?
N2' C4' N2" 41.3(5) . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C10 N3 C11 117.6(14) . . ?
C10 N3 C12 120.4(16) . . ?
C12 N3 C11 122(2) . . ?
O5 C10 N3 162.0(12) . 8_545 ?
O5 C10 N3 123.4(10) . . ?
O5 C10 H10 118.3 . . ?
N3 C10 N3 38.7(12) . 8_545 ?
N3 C10 H10 118.3 . . ?
N3 C10 H10 79.7 8_545 . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2' N2" C4' 99.5(7) 11_655 . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Cd1 O3 C8 O4 0.000(1) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(1) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(1) . . . . ?
Cd1 O1 C7 O2 0.000(1) . . . . ?
Cd1 O2 C7 O1 0.000(1) . . . . ?
Cd1 O2 C7 C1 180.000(1) . . . . ?
Cd1 N1' C6' C5' -175.4(2) . . . . ?
O4 C8 C4 C5 0.000(2) . . . . ?
O4 C8 C4 C3 180.000(1) . . . . ?
O3 C8 C4 C5 180.000(1) . . . . ?
O3 C8 C4 C3 0.000(2) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C8 C4 C3 C2 180.000(1) . . . . ?
C2 C1 C6 C5 0.000(1) . . . . ?
C2 C1 C7 O1 0.000(1) . . . . ?
C2 C1 C7 O2 180.000(1) . . . . ?
C5 C4 C3 C2 0.000(1) . . . . ?
C6 C1 C2 C3 0.000(1) . . . . ?
C6 C1 C7 O1 180.000(1) . . . . ?
C6 C1 C7 O2 0.000(1) . . . . ?
C6 C5 C4 C8 180.000(1) . . . . ?
C6 C5 C4 C3 0.000(1) . . . . ?
C7 C1 C2 C3 180.000(1) . . . . ?
C7 C1 C6 C5 180.000(1) . . . . ?
C4 C5 C6 C1 0.000(1) . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -173.5(5) . . . . ?
C6' C5' C4' N2" 171.8(7) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2" N2' 22.1(10) . . . 11_655 ?
C3' C2' N1' Cd1 175.4(2) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2" N2' -165.2(6) . . . 11_655 ?
C11 N3 C10 O5 -1.6(19) . . . . ?
C11 N3 C10 N3 -179(3) . . . 8_545 ?
N2' C4' C3' C2' 169.7(7) . . . . ?
N2' C4' N2" N2' -0.31(16) . . . 11_655 ?
N2" C4' C3' C2' -174.4(5) . . . . ?
C12 N3 C10 O5 -179.5(18) . . . . ?
C12 N3 C10 N3 2.6(16) . . . 8_545 ?

####################################################################### 
# 
# 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_Cd(BDC)(AZPY)_CHCl3_0_0001_GPa_298_K
_database_code_depnum_ccdc_archive 'CCDC 2046187'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_Cd(BDC)(AZPY)_CHCl3_0_0001_GPa_298_K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        123 Ang**3
RESPONSE: This is the desired effect for the MOF compound AMU3. Solvent exchange treatment gave the expected effect of guest removal.
;
# Added during the CSD deposition process: Tuesday 24 November 2020 04:59 PM
# end Validation Reply Form

_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_common            AMU3
_chemical_name_systematic        Cd(BDC)(AZPY)
_chemical_formula_moiety         'C11.077 Cd0.615 N2.462 O2.462'
_chemical_formula_sum            'C11.08 Cd0.62 N2.46 O2.46'
_chemical_formula_weight         276.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.6548(10)
_cell_length_b                   20.8439(15)
_cell_length_c                   14.1944(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4040.0(5)
_cell_formula_units_Z            13
_cell_measurement_reflns_used    2529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8470
_cell_measurement_theta_min      3.0540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.916
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -13 2 0.0135
-9 1 -1 0.0750
0 13 -2 0.0098
-1 -6 -8 0.0069
0 -9 7 0.0142
0 9 -7 0.0237
9 -1 1 0.1222

_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.028
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7949
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.434
_diffrn_reflns_theta_min         4.970
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00  -9.00   1.00   35.40    --  -41.60 -77.00 -90.00  108
  2  ω    -38.00   3.00   1.00   35.40    --   41.60 -19.00  90.00   41
  3  ω    -36.00  26.00   1.00   35.40    --   41.60 -19.00 -30.00   62
  4  ω     36.00  95.00   1.00   40.09    --  112.00 -77.00 -90.00   59
  5  ω    122.00 158.00   1.00   40.09    --  112.00  77.00 -60.00   36
  6  ω     91.00 136.00   1.00   40.09    --  112.00  45.00 120.00   45
  7  ω     90.00 118.00   1.00   40.09    --  112.00  77.00 -60.00   28
  8  ω     29.00 109.00   1.00   40.09    --  112.00 -94.00  90.00   80
  9  ω     41.00  69.00   1.00   40.09    --  112.00 -61.00 -60.00   28
 10  ω     89.00 158.00   1.00   40.09    --  112.00  61.00-150.00   69
 11  ω     41.00  70.00   1.00   40.09    --  112.00 -61.00 -90.00   29
 12  ω     42.00  97.00   1.00   40.09    --  112.00 -77.00-150.00   55
 13  ω     93.00 150.00   1.00   40.09    --  112.00  45.00  30.00   57
 14  ω    133.00 158.00   1.00   40.09    --  112.00  45.00-180.00   25
 15  ω     84.00 127.00   1.00   40.09    --  112.00  61.00 150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0830431000
_diffrn_orient_matrix_UB_12      -0.0218320000
_diffrn_orient_matrix_UB_13      0.0663360000
_diffrn_orient_matrix_UB_21      0.0518581000
_diffrn_orient_matrix_UB_22      -0.0329516000
_diffrn_orient_matrix_UB_23      -0.0831464000
_diffrn_orient_matrix_UB_31      0.0560093000
_diffrn_orient_matrix_UB_32      0.0625981000
_diffrn_orient_matrix_UB_33      -0.0207906000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1819
_reflns_number_total             2178
_reflns_special_details          
;
 Data were collected at room temperature and pressure.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.815
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1501P)²+14.7019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2218
_refine_special_details          ?
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.06676(3) 0.09791(5) 0.0461(3) Uani 1 2 d S T P . .
O4 O 0.000000 0.4424(4) 0.4331(7) 0.067(2) Uani 1 2 d S T P . .
O3 O 0.000000 0.4844(3) 0.2936(6) 0.074(2) Uani 1 2 d S T P . .
O1 O 0.000000 0.1815(4) 0.0896(6) 0.074(3) Uani 1 2 d S T P . .
C1 C 0.000000 0.2512(5) 0.2205(8) 0.060(3) Uani 1 2 d S T P . .
C8 C 0.000000 0.4375(4) 0.3476(8) 0.049(2) Uani 1 2 d S T P . .
C2 C 0.000000 0.3055(6) 0.1634(8) 0.068(3) Uani 1 2 d S T P . .
O2 O 0.000000 0.1370(4) 0.2274(6) 0.077(3) Uani 1 2 d S T P . .
C5 C 0.000000 0.3169(5) 0.3611(10) 0.070(3) Uani 1 2 d S T P . .
C6 C 0.000000 0.2553(5) 0.3183(9) 0.068(3) Uani 1 2 d S T P . .
C7 C 0.000000 0.1854(5) 0.1759(8) 0.057(3) Uani 1 2 d S T P . .
C4 C 0.000000 0.3715(5) 0.3023(8) 0.055(2) Uani 1 2 d S T P . .
C3 C 0.000000 0.3658(5) 0.2056(9) 0.062(3) Uani 1 2 d S T P . .
C2' C 0.2144(5) 0.1163(4) 0.0331(7) 0.122(5) Uani 1 1 d G . . . .
N1' N 0.1690(4) 0.0677(3) 0.0841(5) 0.071(2) Uani 1 1 d G . . . .
C6' C 0.2252(5) 0.0225(4) 0.1315(6) 0.105(4) Uani 1 1 d G . . . .
C5' C 0.3269(5) 0.0258(5) 0.1280(7) 0.143(7) Uani 1 1 d G . . . .
C4' C 0.3722(4) 0.0744(5) 0.0770(7) 0.127(6) Uani 1 1 d G . . . .
C3' C 0.3160(5) 0.1196(4) 0.0295(8) 0.156(8) Uani 1 1 d G . . . .
N2' N 0.4785(11) 0.0511(9) 0.0885(11) 0.072(6) Uani 0.5 1 d . . P A -1
N2" N 0.4764(17) 0.0992(8) 0.0592(14) 0.087(8) Uani 0.5 1 d . . P A -1


_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
Cd1 O4 2.347(10) 2_554 ?
Cd1 O4 2.630(8) 10_556 ?
Cd1 O3 2.306(8) 10_556 ?
Cd1 O1 2.394(9) . ?
Cd1 O2 2.350(8) . ?
Cd1 C7 2.709(10) . ?
Cd1 N1' 2.316(5) 11 ?
Cd1 N1' 2.316(5) . ?
O4 C8 1.218(16) . ?
O3 C8 1.242(13) . ?
O1 C7 1.228(12) . ?
C1 C2 1.392(16) . ?
C1 C6 1.391(17) . ?
C1 C7 1.512(13) . ?
C8 C4 1.518(13) . ?
C2 C3 1.393(15) . ?
O2 C7 1.245(13) . ?
C5 C6 1.420(15) . ?
C5 C4 1.410(16) . ?
C4 C3 1.378(16) . ?
C2' N1' 1.3900 . ?
C2' C3' 1.3900 . ?
N1' C6' 1.3900 . ?
C6' C5' 1.3900 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.539(16) . ?
C4' N2" 1.54(2) . ?
N2' N2" 1.09(2) . ?

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
O4 Cd1 O4 75.7(3) 2_554 10_556 ?
O4 Cd1 O1 91.8(3) 2_554 . ?
O4 Cd1 O2 146.1(3) 2_554 . ?
O4 Cd1 C7 118.8(3) 2_554 . ?
O4 Cd1 C7 165.5(3) 10_556 . ?
O3 Cd1 O4 51.5(3) 10_556 10_556 ?
O3 Cd1 O4 127.2(3) 10_556 2_554 ?
O3 Cd1 O1 141.0(3) 10_556 . ?
O3 Cd1 O2 86.7(3) 10_556 . ?
O3 Cd1 C7 114.0(3) 10_556 . ?
O3 Cd1 N1' 93.6(6) 10_556 11 ?
O3 Cd1 N1' 93.61(15) 10_556 . ?
O1 Cd1 O4 167.5(3) . 10_556 ?
O1 Cd1 C7 27.0(3) . . ?
O2 Cd1 O4 138.2(3) . 10_556 ?
O2 Cd1 O1 54.3(3) . . ?
O2 Cd1 C7 27.3(3) . . ?
N1' Cd1 O4 85.2(6) 11 2_554 ?
N1' Cd1 O4 85.19(18) . 2_554 ?
N1' Cd1 O4 89.66(15) . 10_556 ?
N1' Cd1 O4 89.7(6) 11 10_556 ?
N1' Cd1 O1 89.28(14) . . ?
N1' Cd1 O1 89.3(6) 11 . ?
N1' Cd1 O2 93.5(6) 11 . ?
N1' Cd1 O2 93.50(17) . . ?
N1' Cd1 C7 91.5(6) 11 . ?
N1' Cd1 C7 91.54(15) . . ?
N1' Cd1 N1' 170.2(8) 11 . ?
Cd1 O4 Cd1 104.3(3) 2 10_566 ?
C8 O4 Cd1 170.5(7) . 2 ?
C8 O4 Cd1 85.2(6) . 10_566 ?
C8 O3 Cd1 100.0(7) . 10_566 ?
C7 O1 Cd1 90.9(7) . . ?
C2 C1 C7 119.6(10) . . ?
C6 C1 C2 122.1(10) . . ?
C6 C1 C7 118.3(10) . . ?
O4 C8 O3 123.2(9) . . ?
O4 C8 C4 119.9(9) . . ?
O3 C8 C4 116.9(10) . . ?
C1 C2 C3 118.9(11) . . ?
C7 O2 Cd1 92.6(6) . . ?
C4 C5 C6 118.5(12) . . ?
C1 C6 C5 118.8(11) . . ?
O1 C7 Cd1 62.1(6) . . ?
O1 C7 C1 118.6(10) . . ?
O1 C7 O2 122.2(10) . . ?
C1 C7 Cd1 179.3(8) . . ?
O2 C7 Cd1 60.1(5) . . ?
O2 C7 C1 119.3(9) . . ?
C5 C4 C8 118.7(10) . . ?
C3 C4 C8 120.0(10) . . ?
C3 C4 C5 121.3(10) . . ?
C4 C3 C2 120.4(10) . . ?
N1' C2' C3' 120.0 . . ?
C2' N1' Cd1 119.6(3) . . ?
C2' N1' C6' 120.0 . . ?
C6' N1' Cd1 120.2(3) . . ?
C5' C6' N1' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' N2' 97.8(9) . . ?
C5' C4' N2" 138.1(9) . . ?
C3' C4' N2' 141.8(9) . . ?
C3' C4' N2" 101.7(9) . . ?
N2" C4' N2' 41.4(9) . . ?
C4' C3' C2' 120.0 . . ?
N2" N2' C4' 69.1(15) . . ?
N2' N2" C4' 69.5(13) . . ?

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
Cd1 O4 C8 O3 0.000(2) 10_566 . . . ?
Cd1 O4 C8 C4 180.000(2) 10_566 . . . ?
Cd1 O3 C8 O4 0.000(3) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(2) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(1) . . . . ?
Cd1 O1 C7 O2 0.000(1) . . . . ?
Cd1 O2 C7 O1 0.000(1) . . . . ?
Cd1 O2 C7 C1 180.000(1) . . . . ?
Cd1 N1' C6' C5' -175.7(5) . . . . ?
O4 C8 C4 C5 0.000(3) . . . . ?
O4 C8 C4 C3 180.000(3) . . . . ?
O3 C8 C4 C5 180.000(3) . . . . ?
O3 C8 C4 C3 0.000(3) . . . . ?
C1 C2 C3 C4 0.000(3) . . . . ?
C8 C4 C3 C2 180.000(3) . . . . ?
C2 C1 C6 C5 0.000(3) . . . . ?
C2 C1 C7 O1 0.000(2) . . . . ?
C2 C1 C7 O2 180.000(2) . . . . ?
C5 C4 C3 C2 0.000(3) . . . . ?
C6 C1 C2 C3 0.000(3) . . . . ?
C6 C1 C7 O1 180.000(1) . . . . ?
C6 C1 C7 O2 0.000(2) . . . . ?
C6 C5 C4 C8 180.000(2) . . . . ?
C6 C5 C4 C3 0.000(3) . . . . ?
C7 C1 C2 C3 180.000(2) . . . . ?
C7 C1 C6 C5 180.000(2) . . . . ?
C4 C5 C6 C1 0.000(3) . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -174.4(9) . . . . ?
C6' C5' C4' N2" 174.7(14) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -168.9(14) . . . . ?
C5' C4' N2" N2' 17(2) . . . . ?
C3' C2' N1' Cd1 175.8(5) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2' N2" 19(2) . . . . ?
C3' C4' N2" N2' -168.1(12) . . . . ?
N2' C4' C3' C2' 170.9(14) . . . . ?
N2" C4' C3' C2' -176.4(10) . . . . ?

####################################################################### 
# 
# 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_Cd(BDC)(AZPY)DMF_140_K
_database_code_depnum_ccdc_archive 'CCDC 2046190'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_Cd(BDC)(AZPY)DMF_140_K 
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd1       1.96 eA-3
RESPONSE: The alert was mainly due to there is q peak that not assigned to any element. However, when observed closely the electron density appears to be near to the metal centres. Thus, such residual density is likely not from unaccounted atom types.
;
# Added during the CSD deposition process: Tuesday 24 November 2020 04:59 PM
# end Validation Reply Form

_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_common            AMU3
_chemical_name_systematic        Cd(BDC)(AZPY)*DMF
_chemical_formula_moiety         'C18 H12 Cd N4 O4, 0.5(C6 H14 N2 O2)'
_chemical_formula_sum            'C21 H18 Cd N5 O5'
_chemical_formula_weight         532.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.627(2)
_cell_length_b                   20.790(3)
_cell_length_c                   14.267(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4042.2(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    343
_cell_measurement_temperature    139.8(4)
_cell_measurement_theta_max      18.2990
_cell_measurement_theta_min      3.3470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 12 4 0.0127
8 -25 5 0.0777
-6 -14 -16 0.0105
-6 28 -1 0.0560
7 12 17 0.0236
-17 -13 1 0.0250

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.042
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1730
_diffrn_reflns_av_unetI/netI     0.2778
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5058
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.369
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  94.00   1.00   22.50    --   21.75 179.00 120.00   35
  2  ω    -17.00  95.00   1.00   22.50    --   21.75   0.00   0.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139963000
_diffrn_orient_matrix_UB_12      0.0310930000
_diffrn_orient_matrix_UB_13      0.0157198000
_diffrn_orient_matrix_UB_21      -0.0414906000
_diffrn_orient_matrix_UB_22      -0.0134248000
_diffrn_orient_matrix_UB_23      0.0227155000
_diffrn_orient_matrix_UB_31      0.0281730000
_diffrn_orient_matrix_UB_32      -0.0043578000
_diffrn_orient_matrix_UB_33      0.0412611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                893
_reflns_number_total             2136
_reflns_special_details          
;
Data were collected at temperature of 140K and 0.1MPa pressure.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1721
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.06517(6) 0.09728(8) 0.0281(4) Uani 1 2 d S T P . .
O4 O 0.000000 0.4421(5) 0.4345(7) 0.037(3) Uani 1 2 d S T P . .
O3 O 0.000000 0.4837(6) 0.2937(7) 0.047(4) Uani 1 2 d S T P . .
O1 O 0.000000 0.1791(5) 0.0900(7) 0.036(3) Uani 1 2 d S T P . .
C1 C 0.000000 0.2500(8) 0.2196(11) 0.029(4) Uani 1 2 d S T P . .
C8 C 0.000000 0.4354(8) 0.3481(10) 0.023(3) Uani 1 2 d S T P . .
C2 C 0.000000 0.3050(7) 0.1628(11) 0.037(5) Uani 1 2 d S T P . .
H2 H 0.000000 0.301001 0.097871 0.044 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.1362(5) 0.2272(7) 0.038(3) Uani 1 2 d S T P . .
C5 C 0.000000 0.3146(8) 0.3591(11) 0.036(4) Uani 1 2 d S T P . .
H5 H 0.000000 0.317601 0.424160 0.043 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2554(8) 0.3166(11) 0.043(5) Uani 1 2 d S T P . .
H6 H 0.000000 0.218446 0.353295 0.052 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.1850(8) 0.1743(11) 0.026(4) Uani 1 2 d S T P . .
C4 C 0.000000 0.3714(8) 0.3036(10) 0.029(4) Uani 1 2 d S T P . .
C3 C 0.000000 0.3659(8) 0.2041(11) 0.035(5) Uani 1 2 d S T P . .
H3 H 0.000000 0.402574 0.166805 0.043 Uiso 1 2 calc R U P . .
C2' C 0.2139(7) 0.1134(4) 0.0315(7) 0.118(8) Uani 1 1 d G . . . .
H2' H 0.175861 0.142749 -0.001759 0.141 Uiso 1 1 calc R U . . .
N1' N 0.1690(5) 0.0661(4) 0.0853(6) 0.042(3) Uani 1 1 d G . . . .
C6' C 0.2258(7) 0.0223(4) 0.1350(6) 0.090(6) Uani 1 1 d G . . . .
H6' H 0.195801 -0.009304 0.171068 0.108 Uiso 1 1 calc R U . . .
C5' C 0.3276(7) 0.0259(6) 0.1309(7) 0.111(7) Uani 1 1 d G . . . .
H5' H 0.365655 -0.003430 0.164165 0.134 Uiso 1 1 calc R U . . .
C4' C 0.3725(5) 0.0732(7) 0.0771(7) 0.078(5) Uani 1 1 d G . . . .
C3' C 0.3157(8) 0.1170(6) 0.0274(7) 0.131(8) Uani 1 1 d G . . . .
H3' H 0.345719 0.148623 -0.008662 0.157 Uiso 1 1 calc R U . . .
O5 O 0.229(3) 0.3830(15) 0.238(6) 0.253(15) Uani 0.5 1 d D . P A -1
N3 N 0.244(6) 0.267(2) 0.223(7) 0.253(15) Uani 0.5 1 d . . P A -1
C10 C 0.250000 0.3270(16) 0.250000 0.253(15) Uani 1 2 d DS T P . .
H10 H 0.287886 0.326317 0.304207 0.304 Uiso 0.5 1 calc R U P A .
C11 C 0.238(3) 0.269(2) 0.108(4) 0.253(15) Uani 0.5 1 d . . P A -1
H11A H 0.179038 0.248376 0.087225 0.379 Uiso 0.5 1 calc R U P A -1
H11B H 0.293914 0.247445 0.081553 0.379 Uiso 0.5 1 calc R U P A -1
H11C H 0.237869 0.313174 0.087391 0.379 Uiso 0.5 1 calc R U P A -1
N2' N 0.482(3) 0.0459(9) 0.0875(16) 0.067(7) Uani 0.5 1 d . . P B -1
N2" N 0.4760(19) 0.0953(10) 0.0617(14) 0.056(6) Uani 0.5 1 d . . P B -1
C12 C 0.233(5) 0.2080(17) 0.270(8) 0.253(15) Uani 0.5 1 d . . P A -1
H12A H 0.295635 0.188392 0.279087 0.379 Uiso 0.5 1 calc R U P A -1
H12B H 0.191750 0.179946 0.233521 0.379 Uiso 0.5 1 calc R U P A -1
H12C H 0.202426 0.215687 0.329735 0.379 Uiso 0.5 1 calc R U P A -1


_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
Cd1 O4 2.600(11) 10_556 ?
Cd1 O4 2.327(10) 2_554 ?
Cd1 O3 2.298(11) 10_556 ?
Cd1 O1 2.370(10) . ?
Cd1 O2 2.370(10) . ?
Cd1 C7 2.722(16) . ?
Cd1 N1' 2.309(7) . ?
Cd1 N1' 2.309(7) 11 ?
O4 C8 1.241(15) . ?
O3 C8 1.269(18) . ?
O1 C7 1.209(16) . ?
C1 C2 1.40(2) . ?
C1 C6 1.388(18) . ?
C1 C7 1.50(2) . ?
C8 C4 1.47(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(19) . ?
O2 C7 1.264(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.37(2) . ?
C5 C4 1.42(2) . ?
C6 H6 0.9300 . ?
C4 C3 1.425(18) . ?
C3 H3 0.9300 . ?
C2' H2' 0.9300 . ?
C2' N1' 1.3900 . ?
C2' C3' 1.3900 . ?
N1' C6' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' C5' 1.3900 . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.61(3) . ?
C4' N2" 1.50(3) . ?
C3' H3' 0.9300 . ?
O5 C10 1.209(19) . ?
O5 H10 1.34(5) 8_545 ?
N3 C10 1.32(5) . ?
N3 H10 1.37(4) 8_545 ?
N3 C11 1.64(10) . ?
N3 C12 1.40(5) . ?
C10 H10 0.9300 . ?
C10 H10 0.9300 8_545 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N2' N2" 1.09(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O4 Cd1 O4 76.3(4) 2_554 10_556 ?
O4 Cd1 O1 91.2(4) 2_554 . ?
O4 Cd1 O2 145.2(4) 2_554 . ?
O4 Cd1 C7 117.5(4) 2_554 . ?
O4 Cd1 C7 166.3(4) 10_556 . ?
O3 Cd1 O4 52.6(3) 10_556 10_556 ?
O3 Cd1 O4 128.9(4) 10_556 2_554 ?
O3 Cd1 O1 140.0(4) 10_556 . ?
O3 Cd1 O2 86.0(4) 10_556 . ?
O3 Cd1 C7 113.6(5) 10_556 . ?
O3 Cd1 N1' 93.2(9) 10_556 11 ?
O3 Cd1 N1' 93.2(2) 10_556 . ?
O1 Cd1 O4 167.4(3) . 10_556 ?
O1 Cd1 C7 26.3(4) . . ?
O2 Cd1 O4 138.6(3) . 10_556 ?
O2 Cd1 O1 54.0(3) . . ?
O2 Cd1 C7 27.7(4) . . ?
N1' Cd1 O4 89.8(2) . 10_556 ?
N1' Cd1 O4 89.8(8) 11 10_556 ?
N1' Cd1 O4 85.8(7) 11 2_554 ?
N1' Cd1 O4 85.8(2) . 2_554 ?
N1' Cd1 O1 89.3(2) . . ?
N1' Cd1 O1 89.3(9) 11 . ?
N1' Cd1 O2 93.00(19) . . ?
N1' Cd1 O2 93.0(7) 11 . ?
N1' Cd1 C7 91.2(8) 11 . ?
N1' Cd1 C7 91.2(2) . . ?
N1' Cd1 N1' 171.5(9) 11 . ?
Cd1 O4 Cd1 103.8(4) 2 10_566 ?
C8 O4 Cd1 169.9(12) . 2 ?
C8 O4 Cd1 86.3(10) . 10_566 ?
C8 O3 Cd1 99.8(10) . 10_566 ?
C7 O1 Cd1 93.3(10) . . ?
C2 C1 C7 119.1(14) . . ?
C6 C1 C2 120.6(16) . . ?
C6 C1 C7 120.3(15) . . ?
O4 C8 O3 121.3(16) . . ?
O4 C8 C4 121.8(16) . . ?
O3 C8 C4 116.9(13) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(15) . . ?
C3 C2 H2 120.1 . . ?
C7 O2 Cd1 91.9(9) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.9(16) . . ?
C4 C5 H5 120.0 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.9(17) . . ?
C5 C6 H6 119.5 . . ?
O1 C7 Cd1 60.4(8) . . ?
O1 C7 C1 121.4(15) . . ?
O1 C7 O2 120.9(15) . . ?
C1 C7 Cd1 178.2(11) . . ?
O2 C7 Cd1 60.5(8) . . ?
O2 C7 C1 117.7(13) . . ?
C5 C4 C8 120.7(14) . . ?
C5 C4 C3 119.2(15) . . ?
C3 C4 C8 120.1(15) . . ?
C2 C3 C4 119.6(15) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N1' C2' H2' 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' N1' Cd1 119.1(6) . . ?
C2' N1' C6' 120.0 . . ?
C6' N1' Cd1 120.8(5) . . ?
N1' C6' H6' 120.0 . . ?
C5' C6' N1' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C5' C4' N2' 96.3(12) . . ?
C5' C4' N2" 135.4(12) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' N2' 142.9(12) . . ?
C3' C4' N2" 104.4(12) . . ?
N2" C4' N2' 41.0(9) . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C10 O5 H10 42.4(13) . 8_545 ?
C10 N3 H10 40.4(12) . 8_545 ?
C10 N3 C11 106(4) . . ?
C10 N3 C12 134(8) . . ?
C11 N3 H10 71(4) . 8_545 ?
C12 N3 H10 152(7) . 8_545 ?
C12 N3 C11 120(6) . . ?
O5 C10 N3 149(5) . . ?
O5 C10 H10 76(3) . 8_545 ?
O5 C10 H10 105.3 . . ?
N3 C10 H10 105.3 . . ?
N3 C10 H10 73(3) . 8_545 ?
H10 C10 H10 178.2 . 8_545 ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2" N2' C4' 64(2) . . ?
N2' N2" C4' 75(3) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Cd1 O4 C8 O3 180.000(15) 2 . . . ?
Cd1 O4 C8 O3 0.000(3) 10_566 . . . ?
Cd1 O4 C8 C4 0.000(18) 2 . . . ?
Cd1 O4 C8 C4 180.000(3) 10_566 . . . ?
Cd1 O3 C8 O4 0.000(3) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(3) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(2) . . . . ?
Cd1 O1 C7 O2 0.000(1) . . . . ?
Cd1 O2 C7 O1 0.000(1) . . . . ?
Cd1 O2 C7 C1 180.000(2) . . . . ?
Cd1 N1' C6' C5' -176.5(5) . . . . ?
O4 C8 C4 C5 0.000(5) . . . . ?
O4 C8 C4 C3 180.000(5) . . . . ?
O3 C8 C4 C5 180.000(4) . . . . ?
O3 C8 C4 C3 0.000(4) . . . . ?
C1 C2 C3 C4 0.000(3) . . . . ?
C8 C4 C3 C2 180.000(3) . . . . ?
C2 C1 C6 C5 0.000(3) . . . . ?
C2 C1 C7 O1 0.000(2) . . . . ?
C2 C1 C7 O2 180.000(2) . . . . ?
C5 C4 C3 C2 0.000(3) . . . . ?
C6 C1 C2 C3 0.000(3) . . . . ?
C6 C1 C7 O1 180.000(2) . . . . ?
C6 C1 C7 O2 0.000(2) . . . . ?
C6 C5 C4 C8 180.000(3) . . . . ?
C6 C5 C4 C3 0.000(4) . . . . ?
C7 C1 C2 C3 180.000(3) . . . . ?
C7 C1 C6 C5 180.000(3) . . . . ?
C4 C5 C6 C1 0.000(3) . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -171.8(10) . . . . ?
C6' C5' C4' N2" 173.9(15) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -164.7(18) . . . . ?
C5' C4' N2" N2' 22(2) . . . . ?
C3' C2' N1' Cd1 176.6(5) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2' N2" 27(3) . . . . ?
C3' C4' N2" N2' -163.4(17) . . . . ?
C11 N3 C10 O5 32(13) . . . . ?
N2' C4' C3' C2' 166.3(17) . . . . ?
N2" C4' C3' C2' -175.6(11) . . . . ?
C12 N3 C10 O5 -140(9) . . . . ?

####################################################################### 
# 
# 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_Cd(BDC)(AZPY)MeCN_0_0001_GPa_298_K
_database_code_depnum_ccdc_archive 'CCDC 2046186'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_common            AMU3
_chemical_name_systematic        Cd(BDC)(AZPY)*MeCN
_chemical_formula_moiety         'C18 H12 Cd N4 O4, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C20 H15 Cd N5 O4'
_chemical_formula_weight         501.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.6976(4)
_cell_length_b                   20.7250(7)
_cell_length_c                   14.6495(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4158.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9340
_cell_measurement_theta_min      4.2350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18009
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.807
_diffrn_reflns_theta_min         4.266
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -19.00   1.00    3.74    --  -41.66 125.00-150.00   79
  2  ω    -71.00  27.00   1.00    3.74    --  -41.66  77.00-180.00   98
  3  ω    -88.00 -26.00   1.00    3.74    --  -41.66 -37.00 -30.00   62
  4  ω   -118.00 -13.00   1.00    3.74    --  -41.66 -77.00  90.00  105
  5  ω    -32.00  16.00   1.00    3.74    --   41.66 -19.00 -90.00   48
  6  ω     50.00 113.00   1.00   14.96    --  112.00-111.00 -60.00   63
  7  ω     84.00 140.00   1.00   14.96    --  112.00  30.00  60.00   56
  8  ω    120.00 157.00   1.00   14.96    --  112.00  61.00-120.00   37
  9  ω     55.00  85.00   1.00   14.96    --  112.00-111.00  90.00   30
 10  ω     92.00 158.00   1.00   14.96    --  112.00  77.00-150.00   66
 11  ω     43.00  71.00   1.00   14.96    --  112.00 -61.00-150.00   28
 12  ω     36.00  76.00   1.00   14.96    --  112.00-111.00  60.00   40
 13  ω     32.00  85.00   1.00   14.96    --  112.00 -94.00 -30.00   53
 14  ω     89.00 149.00   1.00   14.96    --  112.00 111.00  30.00   60
 15  ω     40.00  65.00   1.00   14.96    --  112.00 -61.00 -60.00   25
 16  ω    132.00 158.00   1.00   14.96    --  112.00  77.00 150.00   26
 17  ω     84.00 112.00   1.00   14.96    --  112.00  77.00 150.00   28
 18  ω     96.00 158.00   1.00   14.96    --  112.00  77.00 -90.00   62
 19  ω     37.00 104.00   1.00   14.96    --  112.00-111.00-120.00   67
 20  ω     36.00 106.00   1.00   14.96    --  112.00-111.00  30.00   70
 21  ω     40.00  71.00   1.00   14.96    --  112.00 -61.00 150.00   31
 22  ω     44.00  69.00   1.00   14.96    --  112.00 -61.00  90.00   25
 23  ω     84.00 158.00   1.00   14.96    --  112.00  77.00 120.00   74
 24  ω     47.00 111.00   1.00   14.96    --  112.00-111.00-180.00   64
 25  ω    100.00 146.00   1.00   14.96    --  112.00 111.00  60.00   46
 26  ω     88.00 113.00   1.00   14.96    --  112.00-111.00  60.00   25
 27  ω     41.00  66.00   1.00   14.96    --  112.00 -61.00 -90.00   25
 28  ω     86.00 113.00   1.00   14.96    --  112.00  61.00 150.00   27
 29  ω    121.00 153.00   1.00   14.96    --  112.00  61.00 150.00   32
 30  ω     39.00 111.00   1.00   14.96    --  112.00-111.00 120.00   72
 31  ω     29.00  81.00   1.00   14.96    --  112.00 -94.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291121000
_diffrn_orient_matrix_UB_12      -0.0471483000
_diffrn_orient_matrix_UB_13      0.0765186000
_diffrn_orient_matrix_UB_21      -0.0095176000
_diffrn_orient_matrix_UB_22      -0.0569166000
_diffrn_orient_matrix_UB_23      -0.0671168000
_diffrn_orient_matrix_UB_31      0.1082195000
_diffrn_orient_matrix_UB_32      0.0079421000
_diffrn_orient_matrix_UB_33      -0.0264409000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2057
_reflns_number_total             2270
_reflns_special_details          
;
 Data were collected at room temperature and pressure.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1326P)²+8.0661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1817
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.06646(2) 0.09495(3) 0.0384(2) Uani 1 2 d S T P . .
O4 O 0.000000 0.4393(3) 0.4359(5) 0.0562(15) Uani 1 2 d S T P . .
O3 O 0.000000 0.4836(2) 0.3008(4) 0.0623(15) Uani 1 2 d S T P . .
O1 O 0.000000 0.1823(3) 0.0898(3) 0.0624(17) Uani 1 2 d S T P . .
C1 C 0.000000 0.2503(3) 0.2206(5) 0.0447(14) Uani 1 2 d S T P . .
C8 C 0.000000 0.4352(3) 0.3519(6) 0.0428(16) Uani 1 2 d S T P . .
C2 C 0.000000 0.3063(3) 0.1687(5) 0.0476(15) Uani 1 2 d S T P . .
H H 0.000000 0.303807 0.105312 0.057 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.1358(3) 0.2235(4) 0.0679(16) Uani 1 2 d S T P . .
C5 C 0.000000 0.3138(3) 0.3578(5) 0.0474(14) Uani 1 2 d S T P . .
HA H 0.000000 0.316047 0.421229 0.057 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2541(3) 0.3147(5) 0.0479(15) Uani 1 2 d S T P . .
HB H 0.000000 0.216550 0.349408 0.058 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.1846(3) 0.1750(5) 0.0466(15) Uani 1 2 d S T P . .
C4 C 0.000000 0.3704(3) 0.3060(5) 0.0429(13) Uani 1 2 d S T P . .
C3 C 0.000000 0.3662(3) 0.2115(5) 0.0461(14) Uani 1 2 d S T P . .
HC H 0.000000 0.403635 0.176528 0.055 Uiso 1 2 calc R U P . .
C2' C 0.2174(4) 0.1102(3) 0.0281(5) 0.115(4) Uani 1 1 d G . . . .
HD H 0.181403 0.138787 -0.007411 0.138 Uiso 1 1 calc R U . . .
N1' N 0.1698(2) 0.0655(2) 0.0831(3) 0.0599(14) Uani 1 1 d G . . . .
C6' C 0.2236(4) 0.0228(3) 0.1362(4) 0.107(3) Uani 1 1 d G . . . .
HE H 0.191807 -0.007082 0.173030 0.128 Uiso 1 1 calc R U . A 2
C5' C 0.3251(4) 0.0247(4) 0.1341(5) 0.138(5) Uani 1 1 d G . . . .
HF H 0.361073 -0.003919 0.169617 0.166 Uiso 1 1 calc R U . . .
C4' C 0.3727(2) 0.0693(4) 0.0791(5) 0.115(5) Uani 1 1 d G . . . .
C3' C 0.3188(4) 0.1121(4) 0.0260(5) 0.138(5) Uani 1 1 d G . . . .
HG H 0.350672 0.141951 -0.010824 0.165 Uiso 1 1 calc R U . . .
N2' N 0.4772(9) 0.0463(8) 0.0910(7) 0.072(4) Uani 0.5 1 d . . P B -1
N2" N 0.494(4) 0.0960(6) 0.0609(9) 0.133(9) Uani 0.5 1 d . . P B -1
N3 N 0.250000 0.3512(18) 0.250000 0.239(13) Uani 1 2 d S T P . .
C9 C 0.250000 0.2768(8) 0.250000 0.27(2) Uani 1 2 d S T P . .
C10 C 0.250000 0.227(2) 0.250000 0.32(3) Uani 1 2 d S T P . .
H10A H 0.185184 0.211289 0.262014 0.476 Uiso 0.5 1 calc R U P C -1
H10B H 0.293535 0.211289 0.296478 0.476 Uiso 0.5 1 calc R U P C -1
H10C H 0.271280 0.211289 0.191508 0.476 Uiso 0.5 1 calc R U P C -1


_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
Cd1 O4 2.332(7) 2_554 ?
Cd1 O3 2.298(5) 10_556 ?
Cd1 O1 2.402(6) . ?
Cd1 O2 2.369(6) . ?
Cd1 C7 2.715(7) . ?
Cd1 N1' 2.333(4) 11 ?
Cd1 N1' 2.333(3) . ?
O4 C8 1.234(11) . ?
O3 C8 1.251(9) . ?
O1 C7 1.250(8) . ?
C1 C2 1.387(10) . ?
C1 C6 1.382(10) . ?
C1 C7 1.517(9) . ?
C8 C4 1.503(9) . ?
C2 H 0.9300 . ?
C2 C3 1.390(10) . ?
O2 C7 1.236(9) . ?
C5 HA 0.9300 . ?
C5 C6 1.387(10) . ?
C5 C4 1.398(10) . ?
C6 HB 0.9300 . ?
C4 C3 1.387(10) . ?
C3 HC 0.9300 . ?
C2' HD 0.9300 . ?
C2' N1' 1.3900 . ?
C2' C3' 1.3900 . ?
N1' C6' 1.3900 . ?
C6' HE 0.9300 . ?
C6' C5' 1.3900 . ?
C5' HF 0.9300 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.520(13) . ?
C4' N2" 1.77(5) . ?
C3' HG 0.9300 . ?
N2' N2" 1.14(2) . ?
N3 C9 1.54(4) . ?
C9 C10 1.04(5) . ?
C10 H10A 0.9748 . ?
C10 H10B 0.9748 . ?
C10 H10C 0.9748 . ?

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
O4 Cd1 O1 91.14(17) 2_554 . ?
O4 Cd1 O2 145.62(19) 2_554 . ?
O4 Cd1 C7 118.5(2) 2_554 . ?
O4 Cd1 N1' 85.7(4) 2_554 11 ?
O4 Cd1 N1' 85.73(12) 2_554 . ?
O3 Cd1 O4 128.7(2) 10_556 2_554 ?
O3 Cd1 O1 140.17(19) 10_556 . ?
O3 Cd1 O2 85.7(2) 10_556 . ?
O3 Cd1 C7 112.8(2) 10_556 . ?
O3 Cd1 N1' 92.5(4) 10_556 11 ?
O3 Cd1 N1' 92.47(10) 10_556 . ?
O1 Cd1 C7 27.41(19) . . ?
O2 Cd1 O1 54.48(18) . . ?
O2 Cd1 C7 27.1(2) . . ?
N1' Cd1 O1 90.3(4) 11 . ?
N1' Cd1 O1 90.33(10) . . ?
N1' Cd1 O2 93.7(4) 11 . ?
N1' Cd1 O2 93.66(11) . . ?
N1' Cd1 C7 92.3(4) 11 . ?
N1' Cd1 C7 92.26(11) . . ?
N1' Cd1 N1' 171.4(5) 11 . ?
C8 O4 Cd1 173.1(4) . 2 ?
C8 O3 Cd1 101.6(5) . 10_566 ?
C7 O1 Cd1 90.4(5) . . ?
C2 C1 C7 120.7(6) . . ?
C6 C1 C2 119.9(6) . . ?
C6 C1 C7 119.4(6) . . ?
O4 C8 O3 122.8(6) . . ?
O4 C8 C4 120.6(6) . . ?
O3 C8 C4 116.7(7) . . ?
C1 C2 H 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C3 C2 H 120.0 . . ?
C7 O2 Cd1 92.3(4) . . ?
C6 C5 HA 120.0 . . ?
C6 C5 C4 120.0(7) . . ?
C4 C5 HA 120.0 . . ?
C1 C6 C5 120.3(6) . . ?
C1 C6 HB 119.8 . . ?
C5 C6 HB 119.8 . . ?
O1 C7 Cd1 62.2(4) . . ?
O1 C7 C1 118.2(7) . . ?
C1 C7 Cd1 179.5(5) . . ?
O2 C7 Cd1 60.7(4) . . ?
O2 C7 O1 122.9(7) . . ?
O2 C7 C1 118.8(6) . . ?
C5 C4 C8 120.5(6) . . ?
C3 C4 C8 120.2(6) . . ?
C3 C4 C5 119.3(6) . . ?
C2 C3 HC 119.8 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 HC 119.8 . . ?
N1' C2' HD 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' HD 120.0 . . ?
C2' N1' Cd1 120.3(2) . . ?
C2' N1' C6' 120.0 . . ?
C6' N1' Cd1 119.5(2) . . ?
N1' C6' HE 120.0 . . ?
C5' C6' N1' 120.0 . . ?
C5' C6' HE 120.0 . . ?
C6' C5' HF 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' HF 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' N2' 99.6(7) . . ?
C5' C4' N2" 137.3(8) . . ?
C3' C4' N2' 139.8(7) . . ?
C3' C4' N2" 102.4(8) . . ?
N2' C4' N2" 39.7(10) . . ?
C2' C3' HG 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' HG 120.0 . . ?
N2" N2' C4' 82(3) . . ?
N2' N2" C4' 58(2) . . ?
C10 C9 N3 180.0 . . ?
C9 C10 H10A 111.8 . . ?
C9 C10 H10B 111.8 . . ?
C9 C10 H10C 111.8 . . ?
H10A C10 H10B 107.1 . . ?
H10A C10 H10C 107.1 . . ?
H10B C10 H10C 107.1 . . ?

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
Cd1 O3 C8 O4 0.000(2) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(1) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(1) . . . . ?
Cd1 O1 C7 O2 0.000(1) . . . . ?
Cd1 O2 C7 O1 0.000(1) . . . . ?
Cd1 O2 C7 C1 180.000(1) . . . . ?
Cd1 N1' C6' C5' -175.8(3) . . . . ?
O4 C8 C4 C5 0.000(2) . . . . ?
O4 C8 C4 C3 180.000(2) . . . . ?
O3 C8 C4 C5 180.000(2) . . . . ?
O3 C8 C4 C3 0.000(2) . . . . ?
C1 C2 C3 C4 0.000(2) . . . . ?
C8 C4 C3 C2 180.000(1) . . . . ?
C2 C1 C6 C5 0.000(2) . . . . ?
C2 C1 C7 O1 0.000(1) . . . . ?
C2 C1 C7 O2 180.000(1) . . . . ?
C5 C4 C3 C2 0.000(2) . . . . ?
C6 C1 C2 C3 0.000(1) . . . . ?
C6 C1 C7 O1 180.000(1) . . . . ?
C6 C1 C7 O2 0.000(1) . . . . ?
C6 C5 C4 C8 180.000(2) . . . . ?
C6 C5 C4 C3 0.000(2) . . . . ?
C7 C1 C2 C3 180.000(1) . . . . ?
C7 C1 C6 C5 180.000(1) . . . . ?
C4 C5 C6 C1 0.000(2) . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -172.9(6) . . . . ?
C6' C5' C4' N2" 172.4(11) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -164.3(9) . . . . ?
C5' C4' N2" N2' 23.1(15) . . . . ?
C3' C2' N1' Cd1 175.8(3) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2' N2" 25.3(14) . . . . ?
C3' C4' N2" N2' -163.6(9) . . . . ?
N2' C4' C3' C2' 169.1(10) . . . . ?
N2" C4' C3' C2' -174.7(7) . . . . ?

####################################################################### 
# 
# 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_Cd(BDC)(AZPY)DMF_100_K
_database_code_depnum_ccdc_archive 'CCDC 2046191'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_Cd(BDC)(AZPY)DMF_100_K 
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd1       2.25 eA-3
RESPONSE: The alert was mainly due to there is q peak that not assigned to any element. However, when observed closely the electron density appears to be near to the metal centres. Thus, such residual density is likely not from unaccounted atom types.
;
# Added during the CSD deposition process: Tuesday 24 November 2020 04:59 PM
# end Validation Reply Form

_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_common            AMU3
_chemical_name_systematic        Cd(BDC)(AZPY)*DMF
_chemical_formula_moiety         
'C20.571 H13.714 Cd1.143 N4.571 O4.571, 0.571(C6 H12 N2 O2)'
_chemical_formula_sum            'C24 H21.71 Cd1.14 N5.71 O5.71'
_chemical_formula_weight         610.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.620(2)
_cell_length_b                   20.790(3)
_cell_length_c                   14.247(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4034.2(12)
_cell_formula_units_Z            7
_cell_measurement_reflns_used    346
_cell_measurement_temperature    99.93(16)
_cell_measurement_theta_max      18.5930
_cell_measurement_theta_min      3.3480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
26 12 -1 0.0145
-7 -2 2 0.0150
5 10 18 0.0415
-5 -10 -18 0.0415
12 -22 4 0.0644
-11 24 -1 0.0642

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.042
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1796
_diffrn_reflns_av_unetI/netI     0.2625
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5277
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.373
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.93(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  94.00   1.00   22.50    --   21.75 179.00 120.00   35
  2  ω    -17.00  95.00   1.00   22.50    --   21.75   0.00   0.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139024000
_diffrn_orient_matrix_UB_12      0.0310685000
_diffrn_orient_matrix_UB_13      0.0158154000
_diffrn_orient_matrix_UB_21      -0.0415174000
_diffrn_orient_matrix_UB_22      -0.0134119000
_diffrn_orient_matrix_UB_23      0.0227799000
_diffrn_orient_matrix_UB_31      0.0281843000
_diffrn_orient_matrix_UB_32      -0.0044433000
_diffrn_orient_matrix_UB_33      0.0413331000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                937
_reflns_number_total             2149
_reflns_special_details          
;
Data were collected at temperature of 100K and 0.1MPa pressure.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.2117
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1843
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.06512(6) 0.09738(8) 0.0247(4) Uani 1 2 d S T P . .
O4 O 0.000000 0.4432(5) 0.4342(7) 0.031(3) Uani 1 2 d S TU P . .
O3 O 0.000000 0.4840(5) 0.2909(7) 0.046(4) Uani 1 2 d S T P . .
O1 O 0.000000 0.1793(5) 0.0887(7) 0.033(3) Uani 1 2 d S T P . .
C1 C 0.000000 0.2487(9) 0.2207(11) 0.030(4) Uani 1 2 d S T P . .
C8 C 0.000000 0.4372(8) 0.3472(10) 0.023(3) Uani 1 2 d S T P . .
C2 C 0.000000 0.3034(8) 0.1621(11) 0.030(4) Uani 1 2 d S T P . .
H2 H 0.000000 0.299276 0.097118 0.035 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.1361(5) 0.2279(7) 0.037(3) Uani 1 2 d S T P . .
C5 C 0.000000 0.3148(7) 0.3594(11) 0.022(3) Uani 1 2 d S T P . .
H5 H 0.000000 0.318070 0.424495 0.026 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2563(8) 0.3167(11) 0.029(4) Uani 1 2 d S T P . .
H6 H 0.000000 0.219640 0.354188 0.034 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.1858(8) 0.1756(11) 0.024(3) Uani 1 2 d S T P . .
C4 C 0.000000 0.3710(8) 0.3024(11) 0.026(4) Uani 1 2 d S T P . .
C3 C 0.000000 0.3644(8) 0.2050(11) 0.033(5) Uani 1 2 d S T P . .
H3 H 0.000000 0.401016 0.167579 0.039 Uiso 1 2 calc R U P . .
C2' C 0.2156(8) 0.1129(4) 0.0331(7) 0.091(6) Uani 1 1 d G . . . .
H2' H 0.178991 0.143145 0.000042 0.109 Uiso 1 1 calc R U . . .
N1' N 0.1683(5) 0.0659(5) 0.0856(6) 0.040(3) Uani 1 1 d G . . . .
C6' C 0.2230(7) 0.0207(4) 0.1350(6) 0.083(6) Uani 1 1 d G . . . .
H6' H 0.191326 -0.010814 0.170149 0.100 Uiso 1 1 calc R U . . .
C5' C 0.3249(7) 0.0225(6) 0.1318(7) 0.105(7) Uani 1 1 d G . . . .
H5' H 0.361510 -0.007741 0.164796 0.126 Uiso 1 1 calc R U . . .
C4' C 0.3722(5) 0.0695(7) 0.0792(7) 0.073(5) Uani 1 1 d G . . . .
C3' C 0.3175(8) 0.1147(5) 0.0299(8) 0.118(8) Uani 1 1 d G . . . .
H3' H 0.349178 0.146219 -0.005312 0.142 Uiso 1 1 calc R U . . .
O5 O 0.250(8) 0.3841(15) 0.286(5) 0.22(2) Uani 0.5 1 d . U P A -1
N3 N 0.244(3) 0.2729(19) 0.206(3) 0.141(16) Uani 0.5 1 d D U P A -1
C10 C 0.250000 0.333(3) 0.250000 0.156(16) Uani 1 2 d DS TU P . .
C11 C 0.250(3) 0.271(2) 0.108(3) 0.180(19) Uani 0.5 1 d D U P A -1
H11A H 0.188854 0.257317 0.082079 0.270 Uiso 0.5 1 calc R U P A -1
H11B H 0.301286 0.241960 0.089367 0.270 Uiso 0.5 1 calc R U P A -1
H11C H 0.265480 0.313554 0.084767 0.270 Uiso 0.5 1 calc R U P A -1
N2' N 0.4788(19) 0.0485(9) 0.0861(14) 0.050(6) Uani 0.5 1 d . . P B -1
N2" N 0.4739(19) 0.0986(10) 0.0607(15) 0.058(6) Uani 0.5 1 d . . P B -1
C12 C 0.266(10) 0.2134(19) 0.247(9) 0.18(3) Uani 0.5 1 d D U P A -1
H12A H 0.336461 0.208660 0.250433 0.276 Uiso 0.5 1 calc R U P A -1
H12B H 0.239727 0.179555 0.208572 0.276 Uiso 0.5 1 calc R U P A -1
H12C H 0.238710 0.211253 0.308406 0.276 Uiso 0.5 1 calc R U P A -1


_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
Cd1 O4 2.573(10) 10_556 ?
Cd1 O4 2.331(10) 2_554 ?
Cd1 O3 2.318(11) 10_556 ?
Cd1 O1 2.377(10) . ?
Cd1 O2 2.374(10) . ?
Cd1 C7 2.745(17) . ?
Cd1 N1' 2.298(7) . ?
Cd1 N1' 2.298(7) 11 ?
O4 C8 1.246(15) . ?
O3 C8 1.262(18) . ?
O1 C7 1.245(17) . ?
C1 C2 1.41(2) . ?
C1 C6 1.378(18) . ?
C1 C7 1.46(2) . ?
C8 C4 1.52(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.41(2) . ?
O2 C7 1.273(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(19) . ?
C5 C4 1.42(2) . ?
C6 H6 0.9300 . ?
C4 C3 1.395(19) . ?
C3 H3 0.9300 . ?
C2' H2' 0.9300 . ?
C2' N1' 1.3900 . ?
C2' C3' 1.3900 . ?
N1' C6' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' C5' 1.3900 . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.52(3) . ?
C4' N2" 1.53(3) . ?
C3' H3' 0.9300 . ?
O5 C10 1.18(5) . ?
N3 C10 1.40(3) . ?
N3 C11 1.40(3) . ?
N3 C12 1.40(3) . ?
C10 C10 0.00(10) 8_545 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N2' N2" 1.10(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O4 Cd1 O4 75.6(4) 2_554 10_556 ?
O4 Cd1 O1 91.3(4) 2_554 . ?
O4 Cd1 O2 145.8(4) 2_554 . ?
O4 Cd1 C7 166.1(4) 10_556 . ?
O4 Cd1 C7 118.2(4) 2_554 . ?
O3 Cd1 O4 129.1(4) 10_556 2_554 ?
O3 Cd1 O4 53.4(3) 10_556 10_556 ?
O3 Cd1 O1 139.6(4) 10_556 . ?
O3 Cd1 O2 85.1(4) 10_556 . ?
O3 Cd1 C7 112.7(5) 10_556 . ?
O1 Cd1 O4 166.9(3) . 10_556 ?
O1 Cd1 C7 26.9(4) . . ?
O2 Cd1 O4 138.5(4) . 10_556 ?
O2 Cd1 O1 54.5(4) . . ?
O2 Cd1 C7 27.6(4) . . ?
N1' Cd1 O4 89.6(2) . 10_556 ?
N1' Cd1 O4 89.6(9) 11 10_556 ?
N1' Cd1 O4 85.9(7) 11 2_554 ?
N1' Cd1 O4 85.9(2) . 2_554 ?
N1' Cd1 O3 93.1(2) . 10_556 ?
N1' Cd1 O3 93.1(9) 11 10_556 ?
N1' Cd1 O1 89.4(2) . . ?
N1' Cd1 O1 89.4(9) 11 . ?
N1' Cd1 O2 93.03(19) . . ?
N1' Cd1 O2 93.0(7) 11 . ?
N1' Cd1 C7 91.3(2) . . ?
N1' Cd1 C7 91.3(8) 11 . ?
N1' Cd1 N1' 171.6(9) . 11 ?
Cd1 O4 Cd1 104.4(4) 2 10_566 ?
C8 O4 Cd1 169.9(12) . 2 ?
C8 O4 Cd1 85.7(10) . 10_566 ?
C8 O3 Cd1 97.2(9) . 10_566 ?
C7 O1 Cd1 93.2(10) . . ?
C2 C1 C7 117.6(14) . . ?
C6 C1 C2 119.7(16) . . ?
C6 C1 C7 122.7(16) . . ?
O4 C8 O3 123.7(16) . . ?
O4 C8 C4 120.7(15) . . ?
O3 C8 C4 115.6(13) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(15) . . ?
C3 C2 H2 121.0 . . ?
C7 O2 Cd1 92.6(9) . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.7(15) . . ?
C4 C5 H5 120.7 . . ?
C1 C6 H6 118.5 . . ?
C5 C6 C1 123.1(16) . . ?
C5 C6 H6 118.5 . . ?
O1 C7 Cd1 59.9(8) . . ?
O1 C7 C1 122.3(16) . . ?
O1 C7 O2 119.6(15) . . ?
C1 C7 Cd1 177.8(12) . . ?
O2 C7 Cd1 59.8(8) . . ?
O2 C7 C1 118.1(14) . . ?
C5 C4 C8 120.3(13) . . ?
C3 C4 C8 120.6(15) . . ?
C3 C4 C5 119.1(15) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(16) . . ?
C4 C3 H3 119.3 . . ?
N1' C2' H2' 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' N1' Cd1 120.4(6) . . ?
C2' N1' C6' 120.0 . . ?
C6' N1' Cd1 119.5(5) . . ?
N1' C6' H6' 120.0 . . ?
C5' C6' N1' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C5' C4' N2' 101.9(12) . . ?
C5' C4' N2" 142.0(12) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' N2' 137.7(12) . . ?
C3' C4' N2" 97.5(12) . . ?
N2' C4' N2" 42.4(9) . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C10 N3 C11 118(4) . . ?
C10 N3 C12 126(5) . . ?
C12 N3 C11 112(7) . . ?
O5 C10 N3 176(5) . . ?
C10 C10 O5 0(10) 8_545 . ?
C10 C10 N3 0(10) 8_545 . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2" N2' C4' 69(2) . . ?
N2' N2" C4' 68(2) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Cd1 O4 C8 O3 180.000(15) 2 . . . ?
Cd1 O4 C8 O3 0.000(3) 10_566 . . . ?
Cd1 O4 C8 C4 0.000(18) 2 . . . ?
Cd1 O4 C8 C4 180.000(3) 10_566 . . . ?
Cd1 O3 C8 O4 0.000(3) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(3) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(2) . . . . ?
Cd1 O1 C7 O2 0.000(1) . . . . ?
Cd1 O2 C7 O1 0.000(1) . . . . ?
Cd1 O2 C7 C1 180.000(2) . . . . ?
Cd1 N1' C6' C5' -177.1(5) . . . . ?
O4 C8 C4 C5 0.000(5) . . . . ?
O4 C8 C4 C3 180.000(4) . . . . ?
O3 C8 C4 C5 180.000(4) . . . . ?
O3 C8 C4 C3 0.000(4) . . . . ?
C1 C2 C3 C4 0.000(3) . . . . ?
C8 C4 C3 C2 180.000(3) . . . . ?
C2 C1 C6 C5 0.000(3) . . . . ?
C2 C1 C7 O1 0.000(2) . . . . ?
C2 C1 C7 O2 180.000(2) . . . . ?
C5 C4 C3 C2 0.000(3) . . . . ?
C6 C1 C2 C3 0.000(3) . . . . ?
C6 C1 C7 O1 180.000(2) . . . . ?
C6 C1 C7 O2 0.000(3) . . . . ?
C6 C5 C4 C8 180.000(3) . . . . ?
C6 C5 C4 C3 0.000(4) . . . . ?
C7 C1 C2 C3 180.000(3) . . . . ?
C7 C1 C6 C5 180.000(3) . . . . ?
C4 C5 C6 C1 0.000(4) . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -173.4(10) . . . . ?
C6' C5' C4' N2" 169.8(18) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -164.7(17) . . . . ?
C5' C4' N2" N2' 25(3) . . . . ?
C3' C2' N1' Cd1 177.0(5) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2' N2" 24(2) . . . . ?
C3' C4' N2" N2' -164.0(16) . . . . ?
C11 N3 C10 C10 0(2) . . . 8_545 ?
N2' C4' C3' C2' 170.3(15) . . . . ?
N2" C4' C3' C2' -173.7(11) . . . . ?
C12 N3 C10 C10 0(2) . . . 8_545 ?

####################################################################### 
# 
# 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_Cd(BDC)(AZPY)DMF_220_K
_database_code_depnum_ccdc_archive 'CCDC 2046189'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Cd(BDC)(AZPY)DMF_220_K 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to the weak diffraction produced by these crystals, data was truncated to include only the portion in which reflections were observed.
;
_vrf_PLAT260_Cd(BDC)(AZPY)DMF_220_K 
;
PROBLEM: Large Average Ueq of Residue Including        O5      0.304 Check
RESPONSE: The single crystal structure has severe disorders in framework as well as solvent molecules. This atom belongs to a solvent molecule which is disordered.
;
# Added during the CSD deposition process: Tuesday 24 November 2020 04:59 PM
# end Validation Reply Form

_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_common            AMU3
_chemical_name_systematic        Cd(BDC)(AZPY)*DMF
_chemical_formula_moiety         
'C24 H16 Cd1.333 N5.333 O5.333, 0.667(C6 H12 N2 O2)'
_chemical_formula_sum            'C28 H24 Cd1.33 N6.67 O6.67'
_chemical_formula_weight         710.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.649(2)
_cell_length_b                   20.820(3)
_cell_length_c                   14.371(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4084.0(12)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    349
_cell_measurement_temperature    219.8(2)
_cell_measurement_theta_max      18.1770
_cell_measurement_theta_min      3.3290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -23 3 0.0879
-5 -9 -18 0.0096
5 9 18 0.0309
-4 5 -4 0.0590
-17 -13 2 0.0190
18 12 -1 0.0433

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.042
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1380
_diffrn_reflns_av_unetI/netI     0.1749
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4129
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.251
_diffrn_reflns_theta_max         23.251
_diffrn_reflns_theta_min         2.835
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.8(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  94.00   1.00   22.50    --   21.75 179.00 120.00   35
  2  ω    -17.00  95.00   1.00   22.50    --   21.75   0.00   0.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135653000
_diffrn_orient_matrix_UB_12      0.0309836000
_diffrn_orient_matrix_UB_13      0.0160380000
_diffrn_orient_matrix_UB_21      -0.0416425000
_diffrn_orient_matrix_UB_22      -0.0133499000
_diffrn_orient_matrix_UB_23      0.0223202000
_diffrn_orient_matrix_UB_31      0.0280275000
_diffrn_orient_matrix_UB_32      -0.0048370000
_diffrn_orient_matrix_UB_33      0.0409350000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                799
_reflns_number_total             1531
_reflns_special_details          
;
 Data were collected at temperature of 220K and 0.1MPa pressure.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1531
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.06601(6) 0.09671(8) 0.0330(5) Uani 1 2 d S T P . .
O4 O 0.000000 0.4406(5) 0.4341(7) 0.042(3) Uani 1 2 d S T P . .
O3 O 0.000000 0.4846(6) 0.2955(8) 0.056(4) Uani 1 2 d S T P . .
O1 O 0.000000 0.1804(5) 0.0891(8) 0.047(3) Uani 1 2 d S T P . .
C1 C 0.000000 0.2515(9) 0.2201(12) 0.039(4) Uani 1 2 d S T P . .
C8 C 0.000000 0.4362(9) 0.3484(10) 0.030(4) Uani 1 2 d S T P . .
C2 C 0.000000 0.3048(8) 0.1649(12) 0.048(5) Uani 1 2 d S T P . .
H2 H 0.000000 0.301183 0.100398 0.058 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.1370(5) 0.2254(7) 0.051(4) Uani 1 2 d S T P . .
C5 C 0.000000 0.3142(7) 0.3603(12) 0.035(4) Uani 1 2 d S T P . .
H5 H 0.000000 0.316623 0.424958 0.042 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2561(8) 0.3166(11) 0.038(4) Uani 1 2 d S T P . .
H6 H 0.000000 0.218800 0.352089 0.045 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.1859(8) 0.1757(11) 0.030(4) Uani 1 2 d S T P . .
C4 C 0.000000 0.3728(9) 0.3039(11) 0.038(5) Uani 1 2 d S T P . .
C3 C 0.000000 0.3645(8) 0.2074(11) 0.046(5) Uani 1 2 d S T P . .
H3 H 0.000000 0.400900 0.169900 0.056 Uiso 1 2 calc R U P . .
C2' C 0.2149(7) 0.1134(4) 0.0310(7) 0.115(7) Uani 1 1 d G . . . .
H2' H 0.177097 0.142920 -0.001805 0.138 Uiso 1 1 calc R U . . .
N1' N 0.1697(5) 0.0663(4) 0.0844(5) 0.047(3) Uani 1 1 d G . . . .
C6' C 0.2261(7) 0.0222(4) 0.1334(6) 0.094(6) Uani 1 1 d G . . . .
H6' H 0.195898 -0.009286 0.169191 0.112 Uiso 1 1 calc R U . . .
C5' C 0.3278(7) 0.0252(6) 0.1289(7) 0.126(8) Uani 1 1 d G . . . .
H5' H 0.365517 -0.004321 0.161646 0.152 Uiso 1 1 calc R U . . .
C4' C 0.3729(5) 0.0723(6) 0.0754(7) 0.081(5) Uani 1 1 d G . . . .
C3' C 0.3165(7) 0.1164(5) 0.0264(8) 0.130(8) Uani 1 1 d G . . . .
H3' H 0.346719 0.147885 -0.009350 0.156 Uiso 1 1 calc R U . . .
O5 O 0.251(4) 0.3814(18) 0.280(7) 0.30(2) Uani 0.5 1 d . . P A -1
N3 N 0.248(4) 0.270(3) 0.201(3) 0.30(2) Uani 0.5 1 d D . P A -1
C10 C 0.250000 0.327(2) 0.250000 0.30(2) Uani 1 2 d DS T P . .
C11 C 0.243(4) 0.276(3) 0.105(3) 0.30(2) Uani 0.5 1 d D . P A -1
H11A H 0.306381 0.268661 0.078352 0.457 Uiso 0.5 1 calc R U P A -1
H11B H 0.220234 0.317946 0.088697 0.457 Uiso 0.5 1 calc R U P A -1
H11C H 0.197718 0.244321 0.080627 0.457 Uiso 0.5 1 calc R U P A -1
N2' N 0.478(2) 0.0483(10) 0.0869(17) 0.071(7) Uani 0.5 1 d . . P B -1
N2" N 0.475(2) 0.0970(11) 0.0638(18) 0.076(7) Uani 0.5 1 d . . P B -1
C12 C 0.272(5) 0.214(2) 0.247(8) 0.30(2) Uani 0.5 1 d D . P A -1
H12A H 0.292188 0.181879 0.202852 0.457 Uiso 0.5 1 calc R U P A -1
H12B H 0.215338 0.198321 0.280341 0.457 Uiso 0.5 1 calc R U P A -1
H12C H 0.323912 0.221926 0.290175 0.457 Uiso 0.5 1 calc R U P A -1


_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
Cd1 O4 2.648(11) 10_556 ?
Cd1 O4 2.341(10) 2_554 ?
Cd1 O3 2.295(12) 10_556 ?
Cd1 O1 2.384(10) . ?
Cd1 O2 2.367(10) . ?
Cd1 C7 2.743(17) . ?
Cd1 N1' 2.323(6) . ?
Cd1 N1' 2.323(7) 11 ?
O4 C8 1.236(15) . ?
O3 C8 1.263(18) . ?
O1 C7 1.250(17) . ?
C1 C2 1.37(2) . ?
C1 C6 1.390(19) . ?
C1 C7 1.51(2) . ?
C8 C4 1.47(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.38(2) . ?
O2 C7 1.245(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.36(2) . ?
C5 C4 1.46(2) . ?
C6 H6 0.9300 . ?
C4 C3 1.397(19) . ?
C3 H3 0.9300 . ?
C2' H2' 0.9300 . ?
C2' N1' 1.3900 . ?
C2' C3' 1.3900 . ?
N1' C6' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' C5' 1.3900 . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.52(3) . ?
C4' N2" 1.49(3) . ?
C3' H3' 0.9300 . ?
O5 C10 1.22(6) . ?
N3 C10 1.38(2) . ?
N3 C11 1.39(2) . ?
N3 C12 1.386(18) . ?
C10 C10 0.00(10) 8_545 ?
C11 H11A 0.9751 . ?
C11 H11B 0.9752 . ?
C11 H11C 0.9749 . ?
N2' N2" 1.07(3) . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9601 . ?

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
O4 Cd1 O4 77.0(4) 2_554 10_556 ?
O4 Cd1 O1 90.8(4) 2_554 . ?
O4 Cd1 O2 144.8(4) 2_554 . ?
O4 Cd1 C7 117.8(4) 2_554 . ?
O4 Cd1 C7 165.2(4) 10_556 . ?
O3 Cd1 O4 129.1(4) 10_556 2_554 ?
O3 Cd1 O4 52.1(3) 10_556 10_556 ?
O3 Cd1 O1 140.2(4) 10_556 . ?
O3 Cd1 O2 86.2(4) 10_556 . ?
O3 Cd1 C7 113.1(5) 10_556 . ?
O3 Cd1 N1' 93.1(2) 10_556 . ?
O3 Cd1 N1' 93.1(9) 10_556 11 ?
O1 Cd1 O4 167.8(3) . 10_556 ?
O1 Cd1 C7 27.1(4) . . ?
O2 Cd1 O4 138.2(3) . 10_556 ?
O2 Cd1 O1 54.0(4) . . ?
O2 Cd1 C7 26.9(4) . . ?
N1' Cd1 O4 89.4(8) 11 10_556 ?
N1' Cd1 O4 89.4(2) . 10_556 ?
N1' Cd1 O4 85.7(7) 11 2_554 ?
N1' Cd1 O4 85.66(19) . 2_554 ?
N1' Cd1 O1 89.6(9) 11 . ?
N1' Cd1 O1 89.6(2) . . ?
N1' Cd1 O2 93.30(19) . . ?
N1' Cd1 O2 93.3(7) 11 . ?
N1' Cd1 C7 91.7(8) 11 . ?
N1' Cd1 C7 91.7(2) . . ?
N1' Cd1 N1' 171.3(9) 11 . ?
Cd1 O4 Cd1 103.0(4) 2 10_566 ?
C8 O4 Cd1 172.4(12) . 2 ?
C8 O4 Cd1 84.6(11) . 10_566 ?
C8 O3 Cd1 100.6(10) . 10_566 ?
C7 O1 Cd1 92.7(10) . . ?
C2 C1 C6 121.5(17) . . ?
C2 C1 C7 119.4(15) . . ?
C6 C1 C7 119.1(17) . . ?
O4 C8 O3 122.7(17) . . ?
O4 C8 C4 120.1(16) . . ?
O3 C8 C4 117.2(14) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(16) . . ?
C3 C2 H2 120.9 . . ?
C7 O2 Cd1 93.6(10) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.9(16) . . ?
C4 C5 H5 120.6 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.5(17) . . ?
C5 C6 H6 119.2 . . ?
O1 C7 Cd1 60.2(8) . . ?
O1 C7 C1 120.4(15) . . ?
C1 C7 Cd1 179.4(12) . . ?
O2 C7 Cd1 59.5(9) . . ?
O2 C7 O1 119.7(16) . . ?
O2 C7 C1 119.9(15) . . ?
C5 C4 C8 120.5(14) . . ?
C3 C4 C8 122.9(16) . . ?
C3 C4 C5 116.6(16) . . ?
C2 C3 C4 123.3(17) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
N1' C2' H2' 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' N1' Cd1 119.1(5) . . ?
C6' N1' Cd1 120.8(5) . . ?
C6' N1' C2' 120.0 . . ?
N1' C6' H6' 120.0 . . ?
C5' C6' N1' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' N2' 97.2(13) . . ?
C5' C4' N2" 135.9(13) . . ?
C3' C4' N2' 142.3(13) . . ?
C3' C4' N2" 103.4(13) . . ?
N2" C4' N2' 41.5(10) . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C10 N3 C11 116(6) . . ?
C10 N3 C12 118(3) . . ?
C12 N3 C11 124(7) . . ?
O5 C10 N3 169(4) . . ?
C10 C10 O5 0(10) 8_545 . ?
C10 C10 N3 0(10) 8_545 . ?
N3 C11 H11A 111.2 . . ?
N3 C11 H11B 111.2 . . ?
N3 C11 H11C 111.0 . . ?
H11A C11 H11B 107.8 . . ?
H11A C11 H11C 107.8 . . ?
H11B C11 H11C 107.7 . . ?
N2" N2' C4' 68(2) . . ?
N2' N2" C4' 71(2) . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.2 . . ?
N3 C12 H12C 109.6 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Cd1 O4 C8 O3 0.000(3) 10_566 . . . ?
Cd1 O4 C8 C4 180.000(3) 10_566 . . . ?
Cd1 O3 C8 O4 0.000(3) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(3) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(2) . . . . ?
Cd1 O1 C7 O2 0.000(1) . . . . ?
Cd1 O2 C7 O1 0.000(2) . . . . ?
Cd1 O2 C7 C1 180.000(2) . . . . ?
Cd1 N1' C6' C5' -176.8(5) . . . . ?
O4 C8 C4 C5 0.000(5) . . . . ?
O4 C8 C4 C3 180.000(4) . . . . ?
O3 C8 C4 C5 180.000(4) . . . . ?
O3 C8 C4 C3 0.000(4) . . . . ?
C1 C2 C3 C4 0.000(3) . . . . ?
C8 C4 C3 C2 180.000(4) . . . . ?
C2 C1 C6 C5 0.000(3) . . . . ?
C2 C1 C7 O1 0.000(3) . . . . ?
C2 C1 C7 O2 180.000(2) . . . . ?
C5 C4 C3 C2 0.000(3) . . . . ?
C6 C1 C2 C3 0.000(4) . . . . ?
C6 C1 C7 O1 180.000(2) . . . . ?
C6 C1 C7 O2 0.000(3) . . . . ?
C6 C5 C4 C8 180.000(4) . . . . ?
C6 C5 C4 C3 0.000(4) . . . . ?
C7 C1 C2 C3 180.000(3) . . . . ?
C7 C1 C6 C5 180.000(3) . . . . ?
C4 C5 C6 C1 0.000(3) . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -173.9(11) . . . . ?
C6' C5' C4' N2" 169.0(17) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -162(2) . . . . ?
C5' C4' N2" N2' 26(3) . . . . ?
C3' C2' N1' Cd1 176.8(5) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2' N2" 27(3) . . . . ?
C3' C4' N2" N2' -164(2) . . . . ?
C11 N3 C10 O5 1(12) . . . . ?
C11 N3 C10 C10 0.0(19) . . . 8_545 ?
N2' C4' C3' C2' 170.0(18) . . . . ?
N2" C4' C3' C2' -172.2(12) . . . . ?
C12 N3 C10 O5 167(11) . . . . ?
C12 N3 C10 C10 0(2) . . . 8_545 ?

####################################################################### 
# 
# 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_Cd(BDC)(AZPY)DMF_180_K
_database_code_depnum_ccdc_archive 'CCDC 2046192'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Cd(BDC)(AZPY)DMF_180_K 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to the weak diffraction produced by these crystals, data was truncated to include only the portion in which reflections were observed.
;
_vrf_PLAT342_Cd(BDC)(AZPY)DMF_180_K 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02183 Ang.
RESPONSE: Due to the weak diffraction produced by these crystals, data was truncated to include only the portion in which reflections were observed.
;
_vrf_PLAT973_Cd(BDC)(AZPY)DMF_180_K 
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd1       1.54 eA-3
RESPONSE: The alert was mainly due to there is q peak that not assigned to any element. However, when observed closely the electron density appears to be near to the metal centres. Thus, such residual density is likely not from unaccounted atom types.
;
# Added during the CSD deposition process: Tuesday 24 November 2020 04:59 PM
# end Validation Reply Form

_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_name_common            AMU3
_chemical_name_systematic        Cd(BDC)(AZPY)*DMF
_chemical_formula_moiety         
'C24 H16 Cd1.333 N5.333 O5.333, 0.667(C6 H14 N2 O2)'
_chemical_formula_sum            'C28 H20 Cd1.33 N6.67 O6.67'
_chemical_formula_weight         706.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.625(3)
_cell_length_b                   20.771(4)
_cell_length_c                   14.303(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4047.8(15)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    361
_cell_measurement_temperature    179.8(3)
_cell_measurement_theta_max      18.3360
_cell_measurement_theta_min      3.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -22 4 0.0879
-4 5 -4 0.0590
-5 -9 -18 0.0096
5 10 18 0.0309
18 12 -1 0.0433
-17 -13 2 0.0190

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.042
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_unetI/netI     0.1708
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4001
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.250
_diffrn_reflns_theta_max         23.250
_diffrn_reflns_theta_min         2.848
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.8(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  94.00   1.00   22.50    --   21.75 179.00 120.00   35
  2  ω    -17.00  95.00   1.00   22.50    --   21.75   0.00   0.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139078000
_diffrn_orient_matrix_UB_12      0.0311148000
_diffrn_orient_matrix_UB_13      0.0157591000
_diffrn_orient_matrix_UB_21      -0.0414898000
_diffrn_orient_matrix_UB_22      -0.0134158000
_diffrn_orient_matrix_UB_23      0.0226804000
_diffrn_orient_matrix_UB_31      0.0282317000
_diffrn_orient_matrix_UB_32      -0.0044296000
_diffrn_orient_matrix_UB_33      0.0411289000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                800
_reflns_number_total             1515
_reflns_special_details          
;
 Data were collected at temperature of 180K and 0.1MPa pressure.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1515
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1687
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.06568(6) 0.09689(9) 0.0296(5) Uani 1 2 d S T P . .
O4 O 0.000000 0.4414(5) 0.4339(7) 0.035(3) Uani 1 2 d S T P . .
O3 O 0.000000 0.4840(6) 0.2932(8) 0.047(4) Uani 1 2 d S T P . .
O1 O 0.000000 0.1803(5) 0.0886(8) 0.043(3) Uani 1 2 d S T P . .
C1 C 0.000000 0.2505(9) 0.2205(13) 0.040(5) Uani 1 2 d S T P . .
C8 C 0.000000 0.4369(9) 0.3454(11) 0.032(4) Uani 1 2 d S T P . .
C2 C 0.000000 0.3062(8) 0.1652(12) 0.037(5) Uani 1 2 d S T P . .
H2 H 0.000000 0.302899 0.100362 0.044 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.1356(6) 0.2277(8) 0.046(4) Uani 1 2 d S T P . .
C5 C 0.000000 0.3146(8) 0.3606(12) 0.030(4) Uani 1 2 d S T P . .
H5 H 0.000000 0.317292 0.425508 0.036 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2561(9) 0.3163(12) 0.042(5) Uani 1 2 d S T P . .
H6 H 0.000000 0.218810 0.352343 0.051 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.1849(9) 0.1769(12) 0.028(4) Uani 1 2 d S T P . .
C4 C 0.000000 0.3719(9) 0.3034(11) 0.031(4) Uani 1 2 d S T P . .
C3 C 0.000000 0.3642(9) 0.2060(12) 0.043(5) Uani 1 2 d S T P . .
H3 H 0.000000 0.400760 0.168389 0.052 Uiso 1 2 calc R U P . .
C2' C 0.2147(8) 0.1145(5) 0.0308(8) 0.116(8) Uani 1 1 d G . . . .
H2' H 0.177548 0.144289 -0.002470 0.140 Uiso 1 1 calc R U . . .
N1' N 0.1684(5) 0.0671(5) 0.0833(6) 0.045(3) Uani 1 1 d G . . . .
C6' C 0.2240(7) 0.0227(4) 0.1331(7) 0.089(6) Uani 1 1 d G . . . .
H6' H 0.192965 -0.009040 0.168216 0.107 Uiso 1 1 calc R U . A 2
C5' C 0.3258(7) 0.0256(6) 0.1302(7) 0.107(7) Uani 1 1 d G . . . .
H5' H 0.363009 -0.004183 0.163482 0.128 Uiso 1 1 calc R U . . .
C4' C 0.3722(5) 0.0730(7) 0.0777(8) 0.082(5) Uani 1 1 d G . . . .
C3' C 0.3166(8) 0.1174(6) 0.0280(8) 0.138(9) Uani 1 1 d G . . . .
H3' H 0.347596 0.149146 -0.007204 0.165 Uiso 1 1 calc R U . . .
O5 O 0.240(5) 0.3805(17) 0.220(5) 0.27(2) Uani 0.5 1 d D . P B -1
N3 N 0.251(6) 0.265(3) 0.216(7) 0.27(2) Uani 0.5 1 d . . P B -1
C10 C 0.250000 0.327(2) 0.250000 0.27(2) Uani 1 2 d DS T P . .
H10 H 0.259646 0.327596 0.314362 0.327 Uiso 0.5 1 calc R U P B .
C11 C 0.246(4) 0.275(2) 0.111(4) 0.27(2) Uani 0.5 1 d D . P B -1
H11A H 0.261829 0.319292 0.096964 0.408 Uiso 0.5 1 calc R U P B -1
H11B H 0.180584 0.266073 0.089849 0.408 Uiso 0.5 1 calc R U P B -1
H11C H 0.291590 0.247260 0.080608 0.408 Uiso 0.5 1 calc R U P B -1
N2' N 0.479(2) 0.0489(10) 0.0868(16) 0.060(6) Uani 0.5 1 d . . P C -1
N2" N 0.475(2) 0.0974(11) 0.0617(16) 0.060(6) Uani 0.5 1 d . . P C -1
C12 C 0.267(6) 0.210(3) 0.272(8) 0.27(2) Uani 0.5 1 d . . P B -1
H12A H 0.295093 0.222877 0.331043 0.408 Uiso 0.5 1 calc R U P B -1
H12B H 0.311201 0.180986 0.241173 0.408 Uiso 0.5 1 calc R U P B -1
H12C H 0.205632 0.188622 0.283332 0.408 Uiso 0.5 1 calc R U P B -1


_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
Cd1 O4 2.618(11) 10_556 ?
Cd1 O4 2.336(10) 2_554 ?
Cd1 O3 2.312(12) 10_556 ?
Cd1 O1 2.384(11) . ?
Cd1 O2 2.368(11) . ?
Cd1 C7 2.727(17) . ?
Cd1 N1' 2.303(7) . ?
Cd1 N1' 2.303(7) 11 ?
O4 C8 1.269(17) . ?
O3 C8 1.232(19) . ?
O1 C7 1.267(18) . ?
C1 C2 1.40(2) . ?
C1 C6 1.38(2) . ?
C1 C7 1.50(2) . ?
C8 C4 1.48(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.34(2) . ?
O2 C7 1.255(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.37(2) . ?
C5 C4 1.44(2) . ?
C6 H6 0.9300 . ?
C4 C3 1.40(2) . ?
C3 H3 0.9300 . ?
C2' H2' 0.9300 . ?
C2' N1' 1.3900 . ?
C2' C3' 1.3900 . ?
N1' C6' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' C5' 1.3900 . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.54(3) . ?
C4' N2" 1.50(3) . ?
C3' H3' 0.9300 . ?
O5 C10 1.20(2) . ?
O5 H10 1.20(6) 8_545 ?
N3 C10 1.38(6) . ?
N3 H10 1.37(6) 8_545 ?
N3 C11 1.51(9) . ?
N3 C12 1.42(7) . ?
C10 H10 0.9300 . ?
C10 H10 0.9300 8_545 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N2' N2" 1.07(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O4 Cd1 O4 76.7(4) 2_554 10_556 ?
O4 Cd1 O1 90.8(4) 2_554 . ?
O4 Cd1 O2 145.8(4) 2_554 . ?
O4 Cd1 C7 118.4(5) 2_554 . ?
O4 Cd1 C7 164.9(4) 10_556 . ?
O3 Cd1 O4 129.2(4) 10_556 2_554 ?
O3 Cd1 O4 52.5(3) 10_556 10_556 ?
O3 Cd1 O1 140.0(4) 10_556 . ?
O3 Cd1 O2 85.0(4) 10_556 . ?
O3 Cd1 C7 112.4(5) 10_556 . ?
O1 Cd1 O4 167.4(3) . 10_556 ?
O1 Cd1 C7 27.7(4) . . ?
O2 Cd1 O4 137.5(4) . 10_556 ?
O2 Cd1 O1 55.0(4) . . ?
O2 Cd1 C7 27.4(4) . . ?
N1' Cd1 O4 85.2(7) 11 2_554 ?
N1' Cd1 O4 89.9(2) . 10_556 ?
N1' Cd1 O4 85.2(2) . 2_554 ?
N1' Cd1 O4 89.9(9) 11 10_556 ?
N1' Cd1 O3 93.8(2) . 10_556 ?
N1' Cd1 O3 93.8(9) 11 10_556 ?
N1' Cd1 O1 89.0(9) 11 . ?
N1' Cd1 O1 89.0(2) . . ?
N1' Cd1 O2 93.3(7) 11 . ?
N1' Cd1 O2 93.3(2) . . ?
N1' Cd1 C7 91.3(8) 11 . ?
N1' Cd1 C7 91.3(2) . . ?
N1' Cd1 N1' 170.2(10) . 11 ?
Cd1 O4 Cd1 103.3(4) 2 10_566 ?
C8 O4 Cd1 84.6(10) . 10_566 ?
C8 O4 Cd1 172.1(12) . 2 ?
C8 O3 Cd1 99.9(11) . 10_566 ?
C7 O1 Cd1 91.4(10) . . ?
C2 C1 C7 121.1(16) . . ?
C6 C1 C2 119.5(18) . . ?
C6 C1 C7 119.4(17) . . ?
O4 C8 C4 118.3(16) . . ?
O3 C8 O4 123.0(18) . . ?
O3 C8 C4 118.7(14) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(17) . . ?
C3 C2 H2 120.1 . . ?
C7 O2 Cd1 92.5(10) . . ?
C6 C5 H5 121.0 . . ?
C6 C5 C4 117.9(17) . . ?
C4 C5 H5 121.0 . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.4(19) . . ?
C5 C6 H6 118.8 . . ?
O1 C7 Cd1 60.9(8) . . ?
O1 C7 C1 118.9(16) . . ?
C1 C7 Cd1 179.8(13) . . ?
O2 C7 Cd1 60.2(9) . . ?
O2 C7 O1 121.0(16) . . ?
O2 C7 C1 120.1(15) . . ?
C5 C4 C8 121.5(15) . . ?
C3 C4 C8 120.5(16) . . ?
C3 C4 C5 118.0(16) . . ?
C2 C3 C4 122.3(18) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N1' C2' H2' 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' N1' Cd1 120.5(5) . . ?
C2' N1' C6' 120.0 . . ?
C6' N1' Cd1 119.4(5) . . ?
N1' C6' H6' 120.0 . . ?
N1' C6' C5' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C5' C4' N2' 98.8(13) . . ?
C5' C4' N2" 138.0(13) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' N2' 140.5(12) . . ?
C3' C4' N2" 101.8(13) . . ?
N2" C4' N2' 41.1(10) . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C10 O5 H10 45.6(13) . 8_545 ?
C10 N3 H10 39.5(15) . 8_545 ?
C10 N3 C11 103(5) . . ?
C10 N3 C12 123(7) . . ?
C11 N3 H10 63(4) . 8_545 ?
C12 N3 H10 163(7) . 8_545 ?
C12 N3 C11 133(7) . . ?
O5 C10 N3 137(6) . . ?
O5 C10 H10 111.3 . . ?
O5 C10 H10 67(4) . 8_545 ?
N3 C10 H10 70(4) . 8_545 ?
N3 C10 H10 111.3 . . ?
H10 C10 H10 178.5 . 8_545 ?
N3 C11 H10 54(3) . 8_545 ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H10 58.8 . 8_545 ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H10 108.7 . 8_545 ?
H11B C11 H11C 109.5 . . ?
H11C C11 H10 141.7 . 8_545 ?
N2" N2' C4' 68(2) . . ?
N2' N2" C4' 71(2) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Cd1 O4 C8 O3 0.000(4) 10_566 . . . ?
Cd1 O4 C8 C4 180.000(3) 10_566 . . . ?
Cd1 O3 C8 O4 0.000(3) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(3) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(2) . . . . ?
Cd1 O1 C7 O2 0.000(1) . . . . ?
Cd1 O2 C7 O1 0.000(2) . . . . ?
Cd1 O2 C7 C1 180.000(2) . . . . ?
Cd1 N1' C6' C5' -175.9(5) . . . . ?
O4 C8 C4 C5 0.000(5) . . . . ?
O4 C8 C4 C3 180.000(5) . . . . ?
O3 C8 C4 C5 180.000(5) . . . . ?
O3 C8 C4 C3 0.000(4) . . . . ?
C1 C2 C3 C4 0.000(3) . . . . ?
C8 C4 C3 C2 180.000(4) . . . . ?
C2 C1 C6 C5 0.000(5) . . . . ?
C2 C1 C7 O1 0.000(3) . . . . ?
C2 C1 C7 O2 180.000(2) . . . . ?
C5 C4 C3 C2 0.000(4) . . . . ?
C6 C1 C2 C3 0.000(4) . . . . ?
C6 C1 C7 O1 180.000(2) . . . . ?
C6 C1 C7 O2 0.000(3) . . . . ?
C6 C5 C4 C8 180.000(4) . . . . ?
C6 C5 C4 C3 0.000(4) . . . . ?
C7 C1 C2 C3 180.000(3) . . . . ?
C7 C1 C6 C5 180.000(3) . . . . ?
C4 C5 C6 C1 0.000(4) . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -172.3(11) . . . . ?
C6' C5' C4' N2" 173.0(17) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -165(2) . . . . ?
C5' C4' N2" N2' 22(3) . . . . ?
C3' C2' N1' Cd1 175.9(5) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2' N2" 26(3) . . . . ?
C3' C4' N2" N2' -163.7(19) . . . . ?
C11 N3 C10 O5 6(9) . . . . ?
N2' C4' C3' C2' 167.9(17) . . . . ?
N2" C4' C3' C2' -175.2(12) . . . . ?
C12 N3 C10 O5 179(5) . . . . ?

