# 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)DMF_0_4_GPa_GLY
_database_code_depnum_ccdc_archive 'CCDC 2046207'
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)DMF_0_4_GPa_GLY 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.752 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT082_Cd(BDC)(AZPY)DMF_0_4_GPa_GLY 
;
PROBLEM: High R1 Value ..................................       0.25 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT084_Cd(BDC)(AZPY)DMF_0_4_GPa_GLY 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.64 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT973_Cd(BDC)(AZPY)DMF_0_4_GPa_GLY 
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd1       3.13 eA-3
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle. Additionally, 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 centers. Thus, such residual density is likely not from unaccounted atom types.
;
_vrf_PLAT342_Cd(BDC)(AZPY)DMF_0_4_GPa_GLY 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04583 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT910_Cd(BDC)(AZPY)DMF_0_4_GPa_GLY 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         27 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)DMF_0_4_GPa_GLY 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588        326 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
# Added during the CSD deposition process: Tuesday 24 November 2020 05:21 PM
# end Validation Reply Form

_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 0.0033 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                   13.729(2)
_cell_length_b                   20.856(4)
_cell_length_c                   14.403(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4124.0(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9600
_cell_measurement_theta_min      5.6550
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.926
_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    1.720
_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
9 -24 7 0.1254
-9 24 -7 0.1160
-13 -11 13 0.0330
14 13 -14 0.0202
-9 -26 -2 0.0291
9 26 2 0.0165

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.063
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1686
_diffrn_reflns_av_unetI/netI     0.1231
_diffrn_reflns_Laue_measured_fraction_full 0.752
_diffrn_reflns_Laue_measured_fraction_max 0.752
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7579
_diffrn_reflns_point_group_measured_fraction_full 0.752
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         5.670
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.752
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -35.00  19.75   0.75   33.00   0.00 -30.00   0.00    --    73
  2  φ    140.00 200.00   0.75   33.00   0.00 -30.00   0.00    --    80
  3  φ    160.00 217.00   0.75   33.00   0.00  30.00   0.00    --    76
  4  φ    -20.00  34.75   0.75   33.00   0.00  30.00   0.00    --    73
  5  ω    -24.00  24.00   0.75   33.00    --   30.00  39.46 -12.90   64
  6  ω    -24.00  24.00   0.75   33.00    --   30.00  39.46 167.10   64
  7  ω    -50.00  10.00   0.75   33.00    --  -30.00  39.46 167.10   80
  8  ω    -50.00  10.00   0.75   33.00    --  -30.00  39.46 -12.90   80
  9  ω    -64.00  -8.50   0.75   33.00    --  -30.00  81.40 -28.90   74
 10  ω    -64.00  -8.50   0.75   33.00    --  -30.00  81.40 151.10   74
 11  ω    -19.00   8.00   0.75   33.00    --   30.00  81.40 151.10   36
 12  ω    -19.00   8.00   0.75   33.00    --   30.00  81.40 -28.90   36
 13  ω    -43.00 -21.25   0.75   33.00    --   30.00 134.60 -56.90   29
 14  ω    -43.00 -21.25   0.75   33.00    --   30.00 134.60 123.10   29
 15  ω    -90.00 -36.00   0.75   33.00    --  -30.00 134.60 123.10   72
 16  ω    -90.00 -36.00   0.75   33.00    --  -30.00 134.60 -56.90   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0221925000
_diffrn_orient_matrix_UB_12      0.0207153000
_diffrn_orient_matrix_UB_13      0.0326902000
_diffrn_orient_matrix_UB_21      -0.0079810000
_diffrn_orient_matrix_UB_22      -0.0231658000
_diffrn_orient_matrix_UB_23      0.0352953000
_diffrn_orient_matrix_UB_31      0.0460931000
_diffrn_orient_matrix_UB_32      -0.0139091000
_diffrn_orient_matrix_UB_33      -0.0097456000
_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                567
_reflns_number_total             1387
_reflns_special_details          
;
Data were collected at room temperature and pressure of 0.40(2) GPa (400000 kPa).
 Pressure was determined by monitoring the shift of the ruby R1-fluorescence line.
;
_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         1.777
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1387
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.3614
_refine_ls_R_factor_gt           0.2497
_refine_ls_restrained_S_all      1.863
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5497
_refine_ls_wR_factor_ref         0.6414
_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 0.06469(18) 0.0961(2) 0.113(3) Uani 1 2 d S T P . .
O4 O 0.000000 0.4417(15) 0.446(2) 0.121(11) Uani 1 2 d DS TU P . .
O3 O 0.000000 0.4886(16) 0.307(3) 0.201(17) Uani 1 2 d DS TU P . .
O1 O 0.000000 0.1735(15) 0.091(2) 0.126(10) Uani 1 2 d DS TU P . .
C1 C 0.000000 0.2489(18) 0.217(2) 0.118(11) Uani 1 2 d DS T P . .
C8 C 0.000000 0.4312(17) 0.3528(17) 0.099(10) Uani 1 2 d DS TU P . .
C2 C 0.000000 0.3061(15) 0.169(3) 0.133(13) Uani 1 2 d DS T P . .
H2 H 0.000000 0.304008 0.104424 0.159 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.1342(14) 0.230(3) 0.167(12) Uani 1 2 d DS T P . .
C5 C 0.000000 0.3124(12) 0.361(3) 0.123(9) Uani 1 2 d DS T P . .
H5 H 0.000000 0.314234 0.425456 0.148 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2551(17) 0.313(2) 0.120(11) Uani 1 2 d DS T P . .
H6 H 0.000000 0.217566 0.347581 0.144 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.181(3) 0.176(3) 0.146(14) Uani 1 2 d DS T P . .
C4 C 0.000000 0.3665(16) 0.3061(17) 0.123(9) Uani 1 2 d DS TU P . .
C3 C 0.000000 0.3664(18) 0.2094(19) 0.123(9) Uani 1 2 d DS T P . .
H3 H 0.000000 0.403966 0.174589 0.148 Uiso 1 2 calc R U P . .
C2' C 0.220(2) 0.1098(14) 0.0226(17) 0.172(17) Uani 1 1 d G . . . .
H2' H 0.184680 0.137848 -0.014618 0.206 Uiso 1 1 calc R U . . .
N1' N 0.1713(14) 0.0667(12) 0.0800(14) 0.127(10) Uani 1 1 d G . . . .
C6' C 0.2239(19) 0.0248(10) 0.1357(15) 0.132(10) Uani 1 1 d G . . . .
H6' H 0.191379 -0.004013 0.174059 0.158 Uiso 1 1 calc R U . . .
C5' C 0.3251(19) 0.0258(12) 0.1340(17) 0.137(11) Uani 1 1 d G . . . .
H5' H 0.360320 -0.002299 0.171312 0.164 Uiso 1 1 calc R U . . .
C4' C 0.3737(14) 0.0688(16) 0.0767(18) 0.173(18) Uani 1 1 d G . . . .
C3' C 0.321(2) 0.1108(16) 0.0210(18) 0.164(15) Uani 1 1 d G . . . .
H3' H 0.353624 0.139562 -0.017365 0.197 Uiso 1 1 calc R U . . .
O5 O 0.202(5) 0.392(4) 0.243(7) 0.24(3) Uani 0.5 1 d . U P A -1
N3 N 0.272(3) 0.284(3) 0.248(7) 0.114(16) Uani 0.5 1 d D U P A -1
C10 C 0.250000 0.354(3) 0.250000 0.130(15) Uani 1 2 d DS TU P . .
H10 H 0.308972 0.373444 0.265294 0.156 Uiso 0.5 1 calc R U P A .
C11 C 0.260(9) 0.267(5) 0.108(5) 0.18(3) Uani 0.5 1 d D U P A -1
H11A H 0.252281 0.222051 0.097414 0.270 Uiso 0.5 1 calc R U P A -1
H11B H 0.318013 0.281907 0.077200 0.270 Uiso 0.5 1 calc R U P A -1
H11C H 0.204656 0.289718 0.083818 0.270 Uiso 0.5 1 calc R U P A -1
N2' N 0.515(7) 0.044(3) 0.078(3) 0.113(11) Uani 0.5 1 d . U P B -1
N2" N 0.480(5) 0.092(2) 0.054(3) 0.113(11) Uani 0.5 1 d . U P B -1
C12 C 0.248(7) 0.225(3) 0.288(5) 0.15(2) Uani 0.5 1 d D U P A -1
H12A H 0.237663 0.230717 0.353566 0.232 Uiso 0.5 1 calc R U P A -1
H12B H 0.300343 0.195436 0.278285 0.232 Uiso 0.5 1 calc R U P A -1
H12C H 0.189655 0.208906 0.259995 0.232 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 2.64(3) 10_556 ?
Cd1 O4 2.16(3) 2_554 ?
Cd1 O3 2.11(4) 10_556 ?
Cd1 O1 2.27(3) . ?
Cd1 O2 2.41(4) . ?
Cd1 C7 2.68(7) . ?
Cd1 N1' 2.36(2) . ?
Cd1 N1' 2.36(2) 11 ?
O4 C8 1.37(4) . ?
O3 C8 1.37(3) . ?
O1 C7 1.24(4) . ?
C1 C2 1.38(3) . ?
C1 C6 1.39(2) . ?
C1 C7 1.54(7) . ?
C8 C4 1.51(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.39(3) . ?
O2 C7 1.24(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(2) . ?
C5 C4 1.38(3) . ?
C6 H6 0.9300 . ?
C4 C3 1.39(3) . ?
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" 1.57(7) . ?
C3' H3' 0.9300 . ?
O5 C10 1.04(7) . ?
O5 H10 0.43(11) 8_545 ?
N3 C10 1.49(7) . ?
N3 C11 2.06(12) . ?
N3 C12 1.40(2) . ?
C10 H10 0.9300 . ?
C10 H10 0.9300 8_545 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N2' N2" 1.16(7) . ?
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 73.1(11) 2_554 10_556 ?
O4 Cd1 O1 91.6(13) 2_554 . ?
O4 Cd1 O2 146.6(13) 2_554 . ?
O4 Cd1 C7 167.8(9) 10_556 . ?
O4 Cd1 C7 119.1(11) 2_554 . ?
O4 Cd1 N1' 84.5(19) 2_554 11 ?
O4 Cd1 N1' 84.5(5) 2_554 . ?
O3 Cd1 O4 54.7(14) 10_556 10_556 ?
O3 Cd1 O4 127.7(13) 10_556 2_554 ?
O3 Cd1 O1 140.6(14) 10_556 . ?
O3 Cd1 O2 85.6(15) 10_556 . ?
O3 Cd1 C7 113.1(13) 10_556 . ?
O3 Cd1 N1' 94(2) 10_556 11 ?
O3 Cd1 N1' 94.5(6) 10_556 . ?
O1 Cd1 O4 164.7(11) . 10_556 ?
O1 Cd1 O2 55.0(13) . . ?
O1 Cd1 C7 27.5(8) . . ?
O1 Cd1 N1' 89(2) . 11 ?
O1 Cd1 N1' 88.8(6) . . ?
O2 Cd1 O4 140.3(10) . 10_556 ?
O2 Cd1 C7 27.5(7) . . ?
N1' Cd1 O4 89.7(6) . 10_556 ?
N1' Cd1 O4 90(2) 11 10_556 ?
N1' Cd1 O2 94(2) 11 . ?
N1' Cd1 O2 93.9(5) . . ?
N1' Cd1 C7 91(2) 11 . ?
N1' Cd1 C7 91.5(6) . . ?
N1' Cd1 N1' 169(2) 11 . ?
Cd1 O4 Cd1 106.9(11) 2 10_566 ?
C8 O4 Cd1 167(2) . 2 ?
C8 O4 Cd1 85.8(19) . 10_566 ?
C8 O3 Cd1 110(3) . 10_566 ?
C7 O1 Cd1 95(4) . . ?
C2 C1 C6 115(3) . . ?
C2 C1 C7 128(2) . . ?
C6 C1 C7 118(2) . . ?
O4 C8 O3 109(4) . . ?
O4 C8 C4 126(2) . . ?
O3 C8 C4 125(2) . . ?
C1 C2 H2 117.5 . . ?
C1 C2 C3 125(3) . . ?
C3 C2 H2 117.5 . . ?
C7 O2 Cd1 88(4) . . ?
C6 C5 H5 122.6 . . ?
C4 C5 H5 122.6 . . ?
C4 C5 C6 115(3) . . ?
C1 C6 H6 117.2 . . ?
C5 C6 C1 126(3) . . ?
C5 C6 H6 117.2 . . ?
O1 C7 Cd1 58(3) . . ?
O1 C7 C1 119(4) . . ?
C1 C7 Cd1 176.7(15) . . ?
O2 C7 Cd1 64(4) . . ?
O2 C7 O1 122(7) . . ?
O2 C7 C1 119(4) . . ?
C5 C4 C8 119(2) . . ?
C5 C4 C3 125(3) . . ?
C3 C4 C8 116.5(19) . . ?
C2 C3 C4 115(3) . . ?
C2 C3 H3 122.6 . . ?
C4 C3 H3 122.5 . . ?
N1' C2' H2' 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' N1' Cd1 123.2(13) . . ?
C2' N1' C6' 120.0 . . ?
C6' N1' Cd1 116.7(13) . . ?
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' C3' 120.0 . . ?
C5' C4' N2" 140(2) . . ?
C3' C4' N2" 100(2) . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C10 O5 H10 63(8) . 8_545 ?
C10 N3 C11 100(5) . . ?
C12 N3 C10 144(6) . . ?
C12 N3 C11 104(5) . . ?
O5 C10 N3 151(6) . . ?
O5 C10 H10 104.5 . . ?
O5 C10 H10 25(6) . 8_545 ?
N3 C10 H10 104.6 . . ?
N3 C10 H10 126(2) . 8_545 ?
H10 C10 H10 128.9 . 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' 93(6) . . ?
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 180.00(3) 2 . . . ?
Cd1 O4 C8 O3 0.000(10) 10_566 . . . ?
Cd1 O4 C8 C4 180.000(4) 10_566 . . . ?
Cd1 O4 C8 C4 0.00(3) 2 . . . ?
Cd1 O3 C8 O4 0.000(8) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(8) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(4) . . . . ?
Cd1 O1 C7 O2 0.000(6) . . . . ?
Cd1 O2 C7 O1 0.000(4) . . . . ?
Cd1 O2 C7 C1 180.000(4) . . . . ?
Cd1 N1' C6' C5' -176.3(15) . . . . ?
O4 C8 C4 C5 0.000(7) . . . . ?
O4 C8 C4 C3 180.000(7) . . . . ?
O3 C8 C4 C5 180.000(8) . . . . ?
O3 C8 C4 C3 0.000(5) . . . . ?
C1 C2 C3 C4 0.000(3) . . . . ?
C8 C4 C3 C2 180.000(8) . . . . ?
C2 C1 C6 C5 0.000(4) . . . . ?
C2 C1 C7 O1 0.000(7) . . . . ?
C2 C1 C7 O2 180.000(6) . . . . ?
C5 C4 C3 C2 0.000(4) . . . . ?
C6 C1 C2 C3 0.000(6) . . . . ?
C6 C1 C7 O1 180.000(5) . . . . ?
C6 C1 C7 O2 0.000(7) . . . . ?
C6 C5 C4 C8 180.000(7) . . . . ?
C6 C5 C4 C3 0.000(7) . . . . ?
C7 C1 C2 C3 180.000(5) . . . . ?
C7 C1 C6 C5 180.000(5) . . . . ?
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" 175(4) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2" N2' 25(7) . . . . ?
C3' C2' N1' Cd1 176.0(15) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2" N2' -159(4) . . . . ?
C11 N3 C10 O5 70(14) . . . . ?
N2" C4' C3' C2' -177(3) . . . . ?
C12 N3 C10 O5 -60(20) . . . . ?

####################################################################### 
# 
# 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_6_GPa_GLY
# Added during the CSD deposition process: Wednesday 28 April 2021 03:10 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2046211'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.417 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT088_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.82 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_RINTA01_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT020_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.199 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT026_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        34% Check
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT084_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT250_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.7 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT342_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04917 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT910_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)DMF_0_6_GPa_GLY 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588        135 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_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'
_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 0.0033 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                   13.688(3)
_cell_length_b                   20.77(5)
_cell_length_c                   14.369(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4085(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7720
_cell_measurement_theta_min      4.6230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_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    1.498
_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
-14 -6 13 0.1254
15 6 -13 0.1160
-15 -2 -12 0.0330
17 3 13 0.0202
-10 -25 -3 0.0291
10 25 3 0.0165

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.063
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1988
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.417
_diffrn_reflns_Laue_measured_fraction_max 0.417
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7027
_diffrn_reflns_point_group_measured_fraction_full 0.417
_diffrn_reflns_point_group_measured_fraction_max 0.417
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         4.614
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.417
_diffrn_measured_fraction_theta_max 0.417
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -35.00  19.75   0.75   28.00   0.00 -30.00   0.00    --    73
  2  φ    140.00 200.00   0.75   28.00   0.00 -30.00   0.00    --    80
  3  φ    160.00 217.00   0.75   28.00   0.00  30.00   0.00    --    76
  4  φ    -20.00  34.75   0.75   28.00   0.00  30.00   0.00    --    73
  5  ω    -24.00  24.00   0.75   28.00    --   30.00  39.46 -12.90   64
  6  ω    -24.00  24.00   0.75   28.00    --   30.00  39.46 167.10   64
  7  ω    -50.00  10.00   0.75   28.00    --  -30.00  39.46 167.10   80
  8  ω    -50.00  10.00   0.75   28.00    --  -30.00  39.46 -12.90   80
  9  ω    -64.00  -8.50   0.75   28.00    --  -30.00  81.40 -28.90   74
 10  ω    -64.00  -8.50   0.75   28.00    --  -30.00  81.40 151.10   74
 11  ω    -19.00   8.00   0.75   28.00    --   30.00  81.40 151.10   36
 12  ω    -19.00   8.00   0.75   28.00    --   30.00  81.40 -28.90   36
 13  ω    -43.00 -21.25   0.75   28.00    --   30.00 134.60 -56.90   29
 14  ω    -43.00 -21.25   0.75   28.00    --   30.00 134.60 123.10   29
 15  ω    -90.00 -36.00   0.75   28.00    --  -30.00 134.60 123.10   72
 16  ω    -90.00 -36.00   0.75   28.00    --  -30.00 134.60 -56.90   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041508000
_diffrn_orient_matrix_UB_12      0.0335640000
_diffrn_orient_matrix_UB_13      0.0063256000
_diffrn_orient_matrix_UB_21      -0.0517563000
_diffrn_orient_matrix_UB_22      -0.0027946000
_diffrn_orient_matrix_UB_23      -0.0018600000
_diffrn_orient_matrix_UB_31      -0.0014321000
_diffrn_orient_matrix_UB_32      -0.0043676000
_diffrn_orient_matrix_UB_33      0.0490775000
_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                258
_reflns_number_total             763
_reflns_special_details          
;
Data were collected at room temperature and pressure of 0.60(2) GPa (600000 kPa).
 Pressure was determined by monitoring the shift of the ruby R1-fluorescence line.
;
_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         0.906
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         763
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.1183
_refine_ls_restrained_S_all      1.213
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3180
_refine_ls_wR_factor_ref         0.4450
_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 0.0654(5) 0.0959(2) 0.253(6) Uani 1 2 d DS TU P . .
O4 O 0.000000 0.4419(12) 0.4339(18) 0.21(2) Uani 1 2 d DS TU P . .
O3 O 0.000000 0.485(3) 0.294(2) 0.223(14) Uani 1 2 d DS TU P . .
O1 O 0.000000 0.1787(12) 0.083(2) 0.257(9) Uani 1 2 d DS TU P . .
C1 C 0.000000 0.254(2) 0.2184(19) 0.247(12) Uani 1 2 d DS TU P . .
C8 C 0.000000 0.441(3) 0.349(2) 0.190(14) Uani 1 2 d DS TU P . .
C2 C 0.000000 0.310(2) 0.1636(16) 0.235(12) Uani 1 2 d DS TU P . .
H2 H 0.000000 0.306359 0.099045 0.282 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.137(2) 0.226(2) 0.257(9) Uani 1 2 d DS TU P . .
C5 C 0.000000 0.319(2) 0.3594(16) 0.209(12) Uani 1 2 d DS TU P . .
H5 H 0.000000 0.322715 0.423952 0.251 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.258(2) 0.3166(18) 0.222(13) Uani 1 2 d DS TU P . .
H6 H 0.000000 0.221325 0.352881 0.267 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.190(2) 0.174(3) 0.257(9) Uani 1 2 d DS TU P . .
C4 C 0.000000 0.376(2) 0.3039(17) 0.192(13) Uani 1 2 d DS TU P . .
C3 C 0.000000 0.371(2) 0.2061(16) 0.217(11) Uani 1 2 d DS TU P . .
H3 H 0.000000 0.407753 0.169680 0.260 Uiso 1 2 calc R U P . .
C2' C 0.215(2) 0.109(2) 0.026(2) 0.22(2) Uani 1 1 d G U . . .
H2' H 0.178548 0.138409 -0.008208 0.262 Uiso 1 1 calc R U . . .
N1' N 0.1689(14) 0.062(2) 0.0794(17) 0.191(14) Uani 1 1 d G U . . .
C6' C 0.224(2) 0.019(2) 0.131(2) 0.21(2) Uani 1 1 d G U . . .
H6' H 0.192714 -0.012387 0.166472 0.254 Uiso 1 1 calc R U . . .
C5' C 0.325(2) 0.022(2) 0.129(2) 0.145(16) Uani 1 1 d G U . . .
H5' H 0.361984 -0.007149 0.163463 0.174 Uiso 1 1 calc R U . . .
C4' C 0.3717(14) 0.069(2) 0.076(2) 0.124(13) Uani 1 1 d G U . . .
C3' C 0.317(2) 0.112(2) 0.024(2) 0.18(2) Uani 1 1 d G U . . .
H3' H 0.347821 0.143647 -0.011217 0.214 Uiso 1 1 calc R U . . .
N2' N 0.484(7) 0.047(6) 0.071(4) 0.135(17) Uani 0.5 1 d D U P A -1
N2" N 0.473(6) 0.105(5) 0.079(5) 0.144(18) Uani 0.5 1 d D 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 2.60(3) 4_545 ?
Cd1 O4 2.33(3) 2_554 ?
Cd1 O3 2.31(6) 10_556 ?
Cd1 O1 2.36(2) . ?
Cd1 C8 2.71(5) 10_556 ?
Cd1 O2 2.40(2) . ?
Cd1 N1' 2.324(19) . ?
Cd1 N1' 2.32(2) 11 ?
O4 C8 1.21(3) . ?
O3 C8 1.22(3) . ?
O1 C7 1.33(4) . ?
C1 C2 1.404(14) . ?
C1 C6 1.416(13) . ?
C1 C7 1.47(2) . ?
C8 C4 1.50(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.408(14) . ?
O2 C7 1.32(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(14) . ?
C5 C4 1.413(13) . ?
C6 H6 0.9300 . ?
C4 C3 1.410(13) . ?
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' 1.60(10) . ?
C4' N2" 1.57(8) . ?
C3' H3' 0.9300 . ?
N2' N2" 1.22(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 76.8(5) 2_554 4_545 ?
O4 Cd1 O1 89.1(11) 2_554 . ?
O4 Cd1 C8 103.2(7) 2_554 10_556 ?
O4 Cd1 C8 26.3(5) 4_545 10_556 ?
O4 Cd1 O2 145.1(14) 2_554 . ?
O3 Cd1 O4 53.0(9) 10_556 4_545 ?
O3 Cd1 O4 129.8(10) 10_556 2_554 ?
O3 Cd1 O1 141.0(14) 10_556 . ?
O3 Cd1 C8 26.7(5) 10_556 10_556 ?
O3 Cd1 O2 85.1(17) 10_556 . ?
O3 Cd1 N1' 93(2) 10_556 11 ?
O3 Cd1 N1' 92.9(10) 10_556 . ?
O1 Cd1 O4 166.0(10) . 4_545 ?
O1 Cd1 C8 167.7(12) . 10_556 ?
O1 Cd1 O2 55.9(14) . . ?
O2 Cd1 O4 138.1(13) . 4_545 ?
O2 Cd1 C8 111.8(15) . 10_556 ?
N1' Cd1 O4 84.1(6) . 2_554 ?
N1' Cd1 O4 87.6(12) . 4_545 ?
N1' Cd1 O4 88(3) 11 4_545 ?
N1' Cd1 O4 84(2) 11 2_554 ?
N1' Cd1 O1 91(3) 11 . ?
N1' Cd1 O1 91.0(12) . . ?
N1' Cd1 C8 90.3(12) . 10_556 ?
N1' Cd1 C8 90(3) 11 10_556 ?
N1' Cd1 O2 95.5(10) . . ?
N1' Cd1 O2 95(3) 11 . ?
N1' Cd1 N1' 168(3) . 11 ?
Cd1 O4 Cd1 103.2(5) 2 10_566 ?
C8 O4 Cd1 82(2) . 10_566 ?
C8 O4 Cd1 175(2) . 2 ?
C8 O3 Cd1 95(3) . 10_566 ?
C7 O1 Cd1 95(2) . . ?
C2 C1 C6 120.1(8) . . ?
C2 C1 C7 120.2(11) . . ?
C6 C1 C7 119.8(11) . . ?
O4 C8 Cd1 72(2) . 10_566 ?
O4 C8 C4 117(2) . . ?
O3 C8 Cd1 58(3) . 10_566 ?
O3 C8 O4 130(5) . . ?
O3 C8 C4 113(4) . . ?
C4 C8 Cd1 171.0(15) . 10_566 ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(8) . . ?
C3 C2 H2 119.9 . . ?
C7 O2 Cd1 94(2) . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(8) . . ?
C4 C5 H5 120.1 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.9(8) . . ?
C5 C6 H6 120.1 . . ?
O1 C7 C1 126(3) . . ?
O2 C7 O1 115(4) . . ?
O2 C7 C1 119(3) . . ?
C5 C4 C8 119.8(10) . . ?
C3 C4 C8 120.0(11) . . ?
C3 C4 C5 120.2(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
N1' C2' H2' 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' N1' Cd1 119.5(17) . . ?
C2' N1' C6' 120.0 . . ?
C6' N1' Cd1 120.1(16) . . ?
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' C3' 120.0 . . ?
C5' C4' N2' 105(4) . . ?
C5' C4' N2" 136(4) . . ?
C3' C4' N2' 133(4) . . ?
C3' C4' N2" 100(5) . . ?
N2' C4' N2" 45.0(18) . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
N2" N2' C4' 66(6) . . ?
N2' N2" C4' 69(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O4 C8 O3 0.000(15) 10_566 . . . ?
Cd1 O4 C8 C4 180.000(4) 10_566 . . . ?
Cd1 O3 C8 O4 0.000(10) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(7) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(4) . . . . ?
Cd1 O1 C7 O2 0.000(2) . . . . ?
Cd1 O2 C7 O1 0.000(3) . . . . ?
Cd1 O2 C7 C1 180.000(4) . . . . ?
Cd1 N1' C6' C5' -173(2) . . . . ?
O4 C8 C4 C5 0.000(10) . . . . ?
O4 C8 C4 C3 180.000(6) . . . . ?
O3 C8 C4 C5 180.000(6) . . . . ?
O3 C8 C4 C3 0.000(9) . . . . ?
C1 C2 C3 C4 0.000(5) . . . . ?
C8 C4 C3 C2 180.000(4) . . . . ?
C2 C1 C6 C5 0.000(7) . . . . ?
C2 C1 C7 O1 0.000(3) . . . . ?
C2 C1 C7 O2 180.000(5) . . . . ?
C5 C4 C3 C2 0.000(5) . . . . ?
C6 C1 C2 C3 0.000(11) . . . . ?
C6 C1 C7 O1 180.000(6) . . . . ?
C6 C1 C7 O2 0.000(3) . . . . ?
C6 C5 C4 C8 180.000(6) . . . . ?
C6 C5 C4 C3 0.000(4) . . . . ?
C7 C1 C2 C3 180.000(4) . . . . ?
C7 C1 C6 C5 180.000(4) . . . . ?
C4 C5 C6 C1 0.000(5) . . . . ?
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' -167(4) . . . . ?
C6' C5' C4' N2" 154(7) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -141(4) . . . . ?
C5' C4' N2" N2' 60(7) . . . . ?
C3' C2' N1' Cd1 173(2) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2' N2" 54(7) . . . . ?
C3' C4' N2" N2' -143(4) . . . . ?
N2' C4' C3' C2' 162(6) . . . . ?
N2" C4' C3' C2' -162(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 -0.740 214.8 43.8 ?
2 0.250 0.750 -0.434 214.8 43.8 ?
3 0.750 0.250 -0.434 214.8 43.8 ?
4 0.750 0.750 -0.740 214.8 43.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.0
####################################################################### 
# 
# 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_1_12_GPa_GLY
# Added during the CSD deposition process: Wednesday 28 April 2021 03:10 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2046212'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        27% Check
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT029_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.369 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_RINTA01_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT020_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.206 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT084_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT088_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.38 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT149_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.09 Degree
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle. Additionally, in this case, the crystal loses its crystallinity which further reduces the amount of information.
;
_vrf_PLAT234_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: Large Hirshfeld Difference Cd1      --O1_e     .       0.26 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle. Additionally, in this case, the crystal loses its crystallinity which further reduces the amount of information.
;
_vrf_PLAT342_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04563 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT910_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         44 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)DMF_1_12_GPa_GLY 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1787 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_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'
_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 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.241(12)
_cell_length_b                   13.970(11)
_cell_length_c                   12.627(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.67(9)
_cell_angle_gamma                90
_cell_volume                     1978(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    575
_cell_measurement_temperature    297.90(10)
_cell_measurement_theta_max      25.0820
_cell_measurement_theta_min      5.4860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 14 5 0.1000
7 9 5 0.1000
11 5 -5 0.1000
7 9 -11 0.1000
0 14 -5 0.1000
0 -14 5 0.1000
0 -14 -5 0.1000
-7 -9 -5 0.1000
-11 -5 5 0.1000
-7 -9 11 0.1000
4 0 11 0.1000
11 -5 -5 0.1000
4 0 -14 0.1000
-7 9 -5 0.1000
-7 9 11 0.1000
-4 0 14 0.1000
7 -9 5 0.1000
7 -9 -11 0.1000
-4 0 -11 0.1000
-11 5 5 0.1000

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.063
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2060
_diffrn_reflns_av_unetI/netI     0.3105
_diffrn_reflns_Laue_measured_fraction_full 0.369
_diffrn_reflns_Laue_measured_fraction_max 0.361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4071
_diffrn_reflns_point_group_measured_fraction_full 0.369
_diffrn_reflns_point_group_measured_fraction_max 0.361
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.488
_diffrn_reflns_theta_min         5.694
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.90(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.369
_diffrn_measured_fraction_theta_max 0.361
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -35.00  19.75   0.75   35.00   0.00 -30.00   0.00    --    73
  2  φ    140.00 200.00   0.75   35.00   0.00 -30.00   0.00    --    80
  3  φ    160.00 217.00   0.75   35.00   0.00  30.00   0.00    --    76
  4  φ    -20.00  34.75   0.75   35.00   0.00  30.00   0.00    --    73
  5  ω    -24.00  24.00   0.75   35.00    --   30.00  39.46 -12.90   64
  6  ω    -24.00  24.00   0.75   35.00    --   30.00  39.46 167.10   64
  7  ω    -50.00  10.00   0.75   35.00    --  -30.00  39.46 167.10   80
  8  ω    -50.00  10.00   0.75   35.00    --  -30.00  39.46 -12.90   80
  9  ω    -64.00  -8.50   0.75   35.00    --  -30.00  81.40 -28.90   74
 10  ω    -64.00  -8.50   0.75   35.00    --  -30.00  81.40 151.10   74
 11  ω    -19.00   8.00   0.75   35.00    --   30.00  81.40 151.10   36
 12  ω    -19.00   8.00   0.75   35.00    --   30.00  81.40 -28.90   36
 13  ω    -43.00 -21.25   0.75   35.00    --   30.00 134.60 -56.90   29
 14  ω    -43.00 -21.25   0.75   35.00    --   30.00 134.60 123.10   29
 15  ω    -90.00 -36.00   0.75   35.00    --  -30.00 134.60 123.10   72
 16  ω    -90.00 -36.00   0.75   35.00    --  -30.00 134.60 -56.90   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0411521000
_diffrn_orient_matrix_UB_12      0.0349031000
_diffrn_orient_matrix_UB_13      0.0020331000
_diffrn_orient_matrix_UB_21      0.0423088000
_diffrn_orient_matrix_UB_22      0.0365095000
_diffrn_orient_matrix_UB_23      0.0056174000
_diffrn_orient_matrix_UB_31      -0.0230723000
_diffrn_orient_matrix_UB_32      0.0046575000
_diffrn_orient_matrix_UB_33      -0.0613403000
_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                359
_reflns_number_total             1328
_reflns_special_details          
;
Data were collected at room temperature and pressure of 1.20(2) GPa (1200000 kPa).
 Pressure was determined by monitoring the shift of the ruby R1-fluorescence line.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.733
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.2950
_refine_ls_R_factor_gt           0.1435
_refine_ls_restrained_S_all      0.950
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3394
_refine_ls_wR_factor_ref         0.4466
_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 -0.0618(3) 0.0975(2) 0.0657(3) 0.111(2) Uani 1 1 d . . . . .
O4 O 0.062(2) 0.0747(19) -0.0583(19) 0.091(8) Uani 1 1 d . U . . .
C2' C 0.108(3) 0.038(2) 0.312(3) 0.124(13) Uani 1 1 d G . . . .
H2' H 0.040258 0.004286 0.306736 0.148 Uiso 1 1 calc R U . . .
C3' C 0.209(3) 0.038(2) 0.416(2) 0.16(2) Uani 1 1 d G . . . .
H3' H 0.208010 0.005515 0.479605 0.187 Uiso 1 1 calc R U . . .
C4' C 0.310(2) 0.088(2) 0.424(2) 0.107(12) Uani 1 1 d G . . . .
C5' C 0.311(2) 0.137(3) 0.328(3) 0.151(19) Uani 1 1 d G . . . .
H5' H 0.378837 0.170213 0.333808 0.181 Uiso 1 1 calc R U . . .
C6' C 0.210(3) 0.136(2) 0.225(2) 0.15(2) Uani 1 1 d G . . . .
H6' H 0.211087 0.168985 0.160939 0.177 Uiso 1 1 calc R U . . .
N1' N 0.109(2) 0.0865(19) 0.217(2) 0.121(13) Uani 1 1 d G . . . .
C4 C 0.127(2) 0.2031(18) -0.133(2) 0.092(8) Uani 1 1 d G U . . .
C5 C 0.178(3) 0.1448(13) -0.190(2) 0.082(8) Uani 1 1 d G U . . .
H5 H 0.169758 0.078634 -0.188377 0.098 Uiso 1 1 calc R U . . .
C6 C 0.241(2) 0.1852(18) -0.249(2) 0.097(9) Uani 1 1 d G U . . .
H6 H 0.275209 0.146179 -0.286639 0.116 Uiso 1 1 calc R U . . .
C1 C 0.253(2) 0.284(2) -0.251(2) 0.087(8) Uani 1 1 d G U . . .
C2 C 0.202(2) 0.3424(13) -0.194(2) 0.083(8) Uani 1 1 d G U . . .
H2 H 0.210207 0.408574 -0.195019 0.099 Uiso 1 1 calc R U . . .
C3 C 0.139(2) 0.3020(17) -0.135(2) 0.097(9) Uani 1 1 d G U . . .
H3 H 0.104756 0.341031 -0.096755 0.116 Uiso 1 1 calc R U . . .
O3 O 0.020(3) 0.2103(19) -0.004(2) 0.103(8) Uani 1 1 d . U . . .
N2' N 0.433(4) 0.075(3) 0.533(4) 0.136(14) Uani 1 1 d . . . . .
N2" N 0.431(4) 0.052(3) 0.633(3) 0.145(15) Uani 1 1 d . . . . .
C4" C 0.556(3) 0.068(2) 0.717(3) 0.114(11) Uani 1 1 d G . . . .
C3" C 0.574(3) 0.022(3) 0.821(3) 0.17(2) Uani 1 1 d G . . . .
H3" H 0.513445 -0.015047 0.826207 0.208 Uiso 1 1 calc R U . . .
C2" C 0.682(3) 0.032(2) 0.916(2) 0.130(14) Uani 1 1 d G . . . .
H2" H 0.693807 0.001157 0.984682 0.156 Uiso 1 1 calc R U . . .
N1" N 0.772(2) 0.087(2) 0.907(2) 0.122(11) Uani 1 1 d G U . . .
C6" C 0.755(3) 0.133(3) 0.804(3) 0.159(14) Uani 1 1 d G U . . .
H6" H 0.815332 0.170265 0.798261 0.190 Uiso 1 1 calc R U . . .
C5" C 0.647(4) 0.123(2) 0.709(2) 0.17(2) Uani 1 1 d G . . . .
H5" H 0.634971 0.154062 0.639784 0.201 Uiso 1 1 calc R U . . .
C7 C 0.320(5) 0.328(4) -0.316(4) 0.095(9) Uani 1 1 d . U . . .
O2 O 0.360(3) 0.280(3) -0.366(2) 0.123(9) Uani 1 1 d . U . . .
C8 C 0.068(5) 0.167(4) -0.055(4) 0.090(9) Uani 1 1 d . U . . .
O1 O 0.336(3) 0.414(2) -0.319(3) 0.116(9) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.60(3) . ?
Cd1 O4 2.41(3) 3 ?
Cd1 N1' 2.20(2) . ?
Cd1 O3 2.23(3) . ?
Cd1 N1" 2.21(3) 1_454 ?
Cd1 C7 2.68(6) 4_566 ?
Cd1 O2 2.30(4) 4_566 ?
Cd1 O1 2.28(4) 4_566 ?
O4 C8 1.30(5) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.3900 . ?
C2' N1' 1.3900 . ?
C3' H3' 0.9300 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C4' N2' 1.59(5) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' N1' 1.3900 . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C4 C8 1.52(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C1 1.3900 . ?
C1 C2 1.3900 . ?
C1 C7 1.50(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
O3 C8 1.20(4) . ?
N2' N2" 1.31(5) . ?
N2" C4" 1.49(5) . ?
C4" C3" 1.3900 . ?
C4" C5" 1.3900 . ?
C3" H3" 0.9300 . ?
C3" C2" 1.3900 . ?
C2" H2" 0.9300 . ?
C2" N1" 1.3900 . ?
N1" C6" 1.3900 . ?
C6" H6" 0.9300 . ?
C6" C5" 1.3900 . ?
C5" H5" 0.9300 . ?
C7 O2 1.15(5) . ?
C7 O1 1.22(5) . ?

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 81.1(9) 3 . ?
O4 Cd1 C7 164.0(13) . 4_566 ?
O4 Cd1 C7 114.9(13) 3 4_566 ?
N1' Cd1 O4 87.1(9) . 3 ?
N1' Cd1 O4 86.2(9) . . ?
N1' Cd1 O3 88.2(12) . . ?
N1' Cd1 N1" 172(5) . 1_454 ?
N1' Cd1 C7 94.7(13) . 4_566 ?
N1' Cd1 O2 96.9(10) . 4_566 ?
N1' Cd1 O1 91.0(11) . 4_566 ?
O3 Cd1 O4 133.3(9) . 3 ?
O3 Cd1 O4 52.2(9) . . ?
O3 Cd1 C7 111.8(13) . 4_566 ?
O3 Cd1 O2 86.6(11) . 4_566 ?
O3 Cd1 O1 138.5(11) . 4_566 ?
N1" Cd1 O4 90(6) 1_454 . ?
N1" Cd1 O4 85(5) 1_454 3 ?
N1" Cd1 O3 95(7) 1_454 . ?
N1" Cd1 C7 91(5) 1_454 4_566 ?
N1" Cd1 O2 91(5) 1_454 4_566 ?
N1" Cd1 O1 92(6) 1_454 4_566 ?
O2 Cd1 O4 140.1(10) 4_566 3 ?
O2 Cd1 O4 138.7(10) 4_566 . ?
O2 Cd1 C7 25.3(11) 4_566 4_566 ?
O1 Cd1 O4 168.9(11) 4_566 . ?
O1 Cd1 O4 88.1(11) 4_566 3 ?
O1 Cd1 C7 27.0(10) 4_566 4_566 ?
O1 Cd1 O2 52.3(10) 4_566 4_566 ?
Cd1 O4 Cd1 98.9(9) 3 . ?
C8 O4 Cd1 84(2) . . ?
C8 O4 Cd1 176(2) . 3 ?
C3' C2' H2' 120.0 . . ?
C3' C2' N1' 120.0 . . ?
N1' C2' H2' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' N2' 121(3) . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' N2' 118(3) . . ?
C4' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C5' C6' N1' 120.0 . . ?
N1' C6' H6' 120.0 . . ?
C2' N1' Cd1 116.8(17) . . ?
C6' N1' Cd1 122.7(17) . . ?
C6' N1' C2' 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 125(2) . . ?
C3 C4 C8 115(2) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C1 C6 H6 120.0 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 C7 120(3) . . ?
C2 C1 C7 120(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C8 O3 Cd1 105(4) . . ?
N2" N2' C4' 119(5) . . ?
N2' N2" C4" 104(5) . . ?
C3" C4" N2" 109(3) . . ?
C3" C4" C5" 120.0 . . ?
C5" C4" N2" 131(3) . . ?
C4" C3" H3" 120.0 . . ?
C2" C3" C4" 120.0 . . ?
C2" C3" H3" 120.0 . . ?
C3" C2" H2" 120.0 . . ?
N1" C2" C3" 120.0 . . ?
N1" C2" H2" 120.0 . . ?
C2" N1" Cd1 116(2) . 1_656 ?
C2" N1" C6" 120.0 . . ?
C6" N1" Cd1 124(2) . 1_656 ?
N1" C6" H6" 120.0 . . ?
C5" C6" N1" 120.0 . . ?
C5" C6" H6" 120.0 . . ?
C4" C5" H5" 120.0 . . ?
C6" C5" C4" 120.0 . . ?
C6" C5" H5" 120.0 . . ?
C1 C7 Cd1 179(3) . 4_665 ?
O2 C7 Cd1 59(4) . 4_665 ?
O2 C7 C1 121(6) . . ?
O2 C7 O1 117(6) . . ?
O1 C7 Cd1 58(3) . 4_665 ?
O1 C7 C1 123(4) . . ?
C7 O2 Cd1 96(4) . 4_665 ?
O4 C8 C4 110(3) . . ?
O3 C8 O4 119(5) . . ?
O3 C8 C4 131(5) . . ?
C7 O1 Cd1 95(3) . 4_665 ?

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 C4 -173(3) . . . . ?
Cd1 O4 C8 O3 0(4) . . . . ?
Cd1 O3 C8 O4 0(5) . . . . ?
Cd1 O3 C8 C4 172(4) . . . . ?
Cd1 N1" C6" C5" -179.2(17) 1_656 . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C2' C3' C4' N2' -169(3) . . . . ?
C3' C2' N1' Cd1 -171.6(16) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C3' C4' N2' N2" -27(5) . . . . ?
C4' C5' C6' N1' 0.0 . . . . ?
C4' N2' N2" C4" -168(3) . . . . ?
C5' C4' N2' N2" 163(3) . . . . ?
C5' C6' N1' Cd1 171.1(18) . . . . ?
C5' C6' N1' C2' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C8 O4 -7(4) . . . . ?
C5 C4 C8 O3 -178(4) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C6 C1 C7 -179(3) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C7 O2 1(6) . . . . ?
C6 C1 C7 O1 -179(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C7 O2 Cd1 179(4) . . . 4_665 ?
C1 C7 O1 Cd1 -179(4) . . . 4_665 ?
C2 C1 C7 O2 -178(4) . . . . ?
C2 C1 C7 O1 2(6) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C8 O4 -180(2) . . . . ?
C3 C4 C8 O3 9(6) . . . . ?
N2' C4' C5' C6' 170(3) . . . . ?
N2' N2" C4" C3" -164(3) . . . . ?
N2' N2" C4" C5" 20(6) . . . . ?
N2" C4" C3" C2" -176(3) . . . . ?
N2" C4" C5" C6" 175(4) . . . . ?
C4" C3" C2" N1" 0.0 . . . . ?
C3" C4" C5" C6" 0.0 . . . . ?
C3" C2" N1" Cd1 179.3(16) . . . 1_656 ?
C3" C2" N1" C6" 0.0 . . . . ?
C2" N1" C6" C5" 0.0 . . . . ?
N1" C6" C5" C4" 0.0 . . . . ?
C5" C4" C3" C2" 0.0 . . . . ?
C7 C1 C2 C3 179(3) . . . . ?
O2 C7 O1 Cd1 1(5) . . . 4_665 ?
C8 C4 C5 C6 -173(3) . . . . ?
C8 C4 C3 C2 173(3) . . . . ?
O1 C7 O2 Cd1 -1(5) . . . 4_665 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 140.0 8.4 ?
2 0.500 0.500 0.000 140.0 8.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
####################################################################### 
# 
# 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_1_GPa_GLY
_database_code_depnum_ccdc_archive 'CCDC 2046208'
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_PLAT026_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT029_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.419 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_RINTA01_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT020_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.239 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT084_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT088_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.68 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT149_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.08 Degree
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle. Additionally, in this case, the crystal loses its crystallinity which further reduces the amount of information.
;
_vrf_PLAT342_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03562 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT910_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)DMF_1_GPa_GLY 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1737 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
# Added during the CSD deposition process: Tuesday 24 November 2020 05:21 PM
# end Validation Reply Form

_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'
_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 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.275(11)
_cell_length_b                   13.969(8)
_cell_length_c                   12.634(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.67(8)
_cell_angle_gamma                90
_cell_volume                     1984(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9480
_cell_measurement_theta_min      4.4050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 14 5 0.1000
7 9 5 0.1000
11 5 -5 0.1000
7 9 -11 0.1000
0 14 -5 0.1000
0 -14 5 0.1000
0 -14 -5 0.1000
-7 -9 -5 0.1000
-11 -5 5 0.1000
-7 -9 11 0.1000
4 0 11 0.1000
11 -5 -5 0.1000
4 0 -14 0.1000
-7 9 -5 0.1000
-7 9 11 0.1000
-4 0 14 0.1000
7 -9 5 0.1000
7 -9 -11 0.1000
-4 0 -11 0.1000
-11 5 5 0.1000

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.063
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2393
_diffrn_reflns_av_unetI/netI     0.2259
_diffrn_reflns_Laue_measured_fraction_full 0.419
_diffrn_reflns_Laue_measured_fraction_max 0.356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6911
_diffrn_reflns_point_group_measured_fraction_full 0.419
_diffrn_reflns_point_group_measured_fraction_max 0.356
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.343
_diffrn_reflns_theta_min         4.179
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.419
_diffrn_measured_fraction_theta_max 0.356
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -35.00  19.75   0.75   35.00   0.00 -30.00   0.00    --    73
  2  φ    140.00 200.00   0.75   35.00   0.00 -30.00   0.00    --    80
  3  φ    160.00 217.00   0.75   35.00   0.00  30.00   0.00    --    76
  4  φ    -20.00  34.75   0.75   35.00   0.00  30.00   0.00    --    73
  5  ω    -24.00  24.00   0.75   35.00    --   30.00  39.46 -12.90   64
  6  ω    -24.00  24.00   0.75   35.00    --   30.00  39.46 167.10   64
  7  ω    -50.00  10.00   0.75   35.00    --  -30.00  39.46 167.10   80
  8  ω    -50.00  10.00   0.75   35.00    --  -30.00  39.46 -12.90   80
  9  ω    -64.00  -8.50   0.75   35.00    --  -30.00  81.40 -28.90   74
 10  ω    -64.00  -8.50   0.75   35.00    --  -30.00  81.40 151.10   74
 11  ω    -19.00   8.00   0.75   35.00    --   30.00  81.40 151.10   36
 12  ω    -19.00   8.00   0.75   35.00    --   30.00  81.40 -28.90   36
 13  ω    -43.00 -21.25   0.75   35.00    --   30.00 134.60 -56.90   29
 14  ω    -43.00 -21.25   0.75   35.00    --   30.00 134.60 123.10   29
 15  ω    -90.00 -36.00   0.75   35.00    --  -30.00 134.60 123.10   72
 16  ω    -90.00 -36.00   0.75   35.00    --  -30.00 134.60 -56.90   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0425799000
_diffrn_orient_matrix_UB_12      0.0324668000
_diffrn_orient_matrix_UB_13      0.0037566000
_diffrn_orient_matrix_UB_21      0.0388744000
_diffrn_orient_matrix_UB_22      0.0390032000
_diffrn_orient_matrix_UB_23      0.0052159000
_diffrn_orient_matrix_UB_31      -0.0244777000
_diffrn_orient_matrix_UB_32      0.0051078000
_diffrn_orient_matrix_UB_33      -0.0614324000
_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                441
_reflns_number_total             1597
_reflns_special_details          
;
Data were collected at room temperature and pressure of 1.00(2) GPa (1000000 kPa).
 Pressure was determined by monitoring the shift of the ruby R1-fluorescence line.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.744
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.2808
_refine_ls_R_factor_gt           0.1424
_refine_ls_restrained_S_all      0.973
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3587
_refine_ls_wR_factor_ref         0.4493
_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 -0.0636(3) 0.09715(18) 0.0640(2) 0.118(2) Uani 1 1 d . . . . .
O4 O 0.048(2) 0.0754(16) -0.0602(13) 0.103(9) Uani 1 1 d D U . . .
C2' C 0.096(2) 0.0370(19) 0.312(2) 0.158(12) Uani 1 1 d G U . . .
H2' H 0.026746 0.005953 0.306364 0.190 Uiso 1 1 calc R U . . .
C3' C 0.196(3) 0.0350(19) 0.4148(18) 0.170(13) Uani 1 1 d G U . . .
H3' H 0.194810 0.002659 0.478428 0.204 Uiso 1 1 calc R U . . .
C4' C 0.300(2) 0.0814(19) 0.4227(18) 0.136(11) Uani 1 1 d G U . . .
C5' C 0.3021(19) 0.130(2) 0.328(3) 0.136(11) Uani 1 1 d G U . . .
H5' H 0.371146 0.160856 0.332875 0.163 Uiso 1 1 calc R U . . .
C6' C 0.201(3) 0.1318(15) 0.2245(19) 0.148(12) Uani 1 1 d G U . . .
H6' H 0.203084 0.164152 0.160810 0.177 Uiso 1 1 calc R U . . .
N1' N 0.098(2) 0.0854(15) 0.2165(17) 0.124(9) Uani 1 1 d G U . . .
C4 C 0.1278(16) 0.2025(11) -0.1290(15) 0.088(7) Uani 1 1 d DG U . . .
C5 C 0.1876(19) 0.1435(9) -0.1765(15) 0.096(7) Uani 1 1 d DG U . . .
H5 H 0.181727 0.077337 -0.172452 0.116 Uiso 1 1 calc R U . . .
C6 C 0.2561(18) 0.1833(11) -0.2301(15) 0.100(8) Uani 1 1 d DG U . . .
H6 H 0.296109 0.143822 -0.261831 0.120 Uiso 1 1 calc R U . . .
C1 C 0.2649(17) 0.2822(11) -0.2361(15) 0.089(7) Uani 1 1 d DG U . . .
C2 C 0.2051(17) 0.3413(9) -0.1886(15) 0.084(7) Uani 1 1 d DG U . . .
H2 H 0.210989 0.407423 -0.192685 0.101 Uiso 1 1 calc R U . . .
C3 C 0.1366(16) 0.3014(10) -0.1351(15) 0.094(8) Uani 1 1 d DG U . . .
H3 H 0.096607 0.340940 -0.103305 0.113 Uiso 1 1 calc R U . . .
O3 O 0.008(3) 0.2109(17) -0.023(2) 0.118(7) Uani 1 1 d D U . . .
N2' N 0.419(4) 0.070(3) 0.521(3) 0.150(12) Uani 1 1 d . U . . .
N2" N 0.421(4) 0.057(3) 0.617(3) 0.146(11) Uani 1 1 d . U . . .
C4" C 0.548(2) 0.0698(18) 0.7074(18) 0.118(10) Uani 1 1 d G U . . .
C3" C 0.567(2) 0.026(2) 0.812(2) 0.148(12) Uani 1 1 d G U . . .
H3" H 0.506024 -0.008629 0.819951 0.178 Uiso 1 1 calc R U . . .
C2" C 0.677(3) 0.0334(17) 0.9046(16) 0.136(10) Uani 1 1 d G U . . .
H2" H 0.689417 0.004028 0.974524 0.163 Uiso 1 1 calc R U . . .
N1" N 0.768(2) 0.0850(18) 0.8926(19) 0.144(10) Uani 1 1 d G U . . .
C6" C 0.750(2) 0.1289(18) 0.788(3) 0.171(14) Uani 1 1 d G U . . .
H6" H 0.810694 0.163393 0.780040 0.205 Uiso 1 1 calc R U . . .
C5" C 0.640(3) 0.1213(15) 0.6954(17) 0.123(10) Uani 1 1 d G U . . .
H5" H 0.627301 0.150737 0.625466 0.148 Uiso 1 1 calc R U . . .
C7 C 0.319(4) 0.325(2) -0.310(3) 0.111(9) Uani 1 1 d D U . . .
O2 O 0.373(3) 0.2828(18) -0.3609(19) 0.128(8) Uani 1 1 d D U . . .
C8 C 0.066(4) 0.1646(19) -0.072(3) 0.092(8) Uani 1 1 d D U . . .
O1 O 0.339(3) 0.4132(15) -0.3163(19) 0.116(9) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.48(3) . ?
Cd1 O4 2.42(2) 3 ?
Cd1 N1' 2.15(2) . ?
Cd1 O3 2.29(2) . ?
Cd1 N1" 2.32(2) 1_454 ?
Cd1 O2 2.21(3) 4_566 ?
Cd1 O1 2.27(3) 4_566 ?
O4 C8 1.28(3) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.3900 . ?
C2' N1' 1.3900 . ?
C3' H3' 0.9300 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C4' N2' 1.50(4) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' N1' 1.3900 . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C4 C8 1.35(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C1 1.3900 . ?
C1 C2 1.3900 . ?
C1 C7 1.47(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
O3 C8 1.29(3) . ?
N2' N2" 1.22(4) . ?
N2" C4" 1.54(4) . ?
C4" C3" 1.3900 . ?
C4" C5" 1.3900 . ?
C3" H3" 0.9300 . ?
C3" C2" 1.3900 . ?
C2" H2" 0.9300 . ?
C2" N1" 1.3900 . ?
N1" C6" 1.3900 . ?
C6" H6" 0.9300 . ?
C6" C5" 1.3900 . ?
C5" H5" 0.9300 . ?
C7 O2 1.24(3) . ?
C7 O1 1.27(3) . ?

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 78.3(8) 3 . ?
N1' Cd1 O4 90.7(8) . . ?
N1' Cd1 O4 83.6(7) . 3 ?
N1' Cd1 O3 95.1(10) . . ?
N1' Cd1 N1" 171(4) . 1_454 ?
N1' Cd1 O2 91.7(9) . 4_566 ?
N1' Cd1 O1 86.6(10) . 4_566 ?
O3 Cd1 O4 50.9(9) . . ?
O3 Cd1 O4 129.2(9) . 3 ?
O3 Cd1 N1" 88(5) . 1_454 ?
N1" Cd1 O4 85(5) 1_454 . ?
N1" Cd1 O4 88(4) 1_454 3 ?
O2 Cd1 O4 137.8(8) 4_566 . ?
O2 Cd1 O4 143.8(9) 4_566 3 ?
O2 Cd1 O3 86.9(11) 4_566 . ?
O2 Cd1 N1" 97(4) 4_566 1_454 ?
O2 Cd1 O1 52.9(8) 4_566 4_566 ?
O1 Cd1 O4 91.0(8) 4_566 3 ?
O1 Cd1 O4 169.1(8) 4_566 . ?
O1 Cd1 O3 139.8(9) 4_566 . ?
O1 Cd1 N1" 96(5) 4_566 1_454 ?
Cd1 O4 Cd1 101.7(8) 3 . ?
C8 O4 Cd1 97(2) . . ?
C8 O4 Cd1 161(2) . 3 ?
C3' C2' H2' 120.0 . . ?
C3' C2' N1' 120.0 . . ?
N1' C2' H2' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' N2' 125(3) . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' N2' 114(3) . . ?
C4' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
N1' C6' C5' 120.0 . . ?
N1' C6' H6' 120.0 . . ?
C2' N1' Cd1 118.7(15) . . ?
C6' N1' Cd1 121.1(15) . . ?
C6' N1' C2' 120.0 . . ?
C5 C4 C3 120.0 . . ?
C8 C4 C5 120.5(8) . . ?
C8 C4 C3 119.5(8) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C6 C1 C7 120.2(8) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 118.9(8) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C8 O3 Cd1 106(3) . . ?
N2" N2' C4' 117(5) . . ?
N2' N2" C4" 109(4) . . ?
C3" C4" N2" 113(2) . . ?
C3" C4" C5" 120.0 . . ?
C5" C4" N2" 127(2) . . ?
C4" C3" H3" 120.0 . . ?
C4" C3" C2" 120.0 . . ?
C2" C3" H3" 120.0 . . ?
C3" C2" H2" 120.0 . . ?
N1" C2" C3" 120.0 . . ?
N1" C2" H2" 120.0 . . ?
C2" N1" Cd1 113.0(17) . 1_656 ?
C2" N1" C6" 120.0 . . ?
C6" N1" Cd1 126.8(17) . 1_656 ?
N1" C6" H6" 120.0 . . ?
N1" C6" C5" 120.0 . . ?
C5" C6" H6" 120.0 . . ?
C4" C5" H5" 120.0 . . ?
C6" C5" C4" 120.0 . . ?
C6" C5" H5" 120.0 . . ?
O2 C7 C1 127(3) . . ?
O2 C7 O1 106(4) . . ?
O1 C7 C1 126(3) . . ?
C7 O2 Cd1 102(3) . 4_665 ?
O4 C8 C4 127(2) . . ?
O4 C8 O3 106(4) . . ?
O3 C8 C4 127(3) . . ?
C7 O1 Cd1 99(2) . 4_665 ?

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 C4 177(3) . . . . ?
Cd1 O4 C8 C4 11(9) 3 . . . ?
Cd1 O4 C8 O3 -172(4) 3 . . . ?
Cd1 O4 C8 O3 -5(3) . . . . ?
Cd1 O3 C8 O4 6(3) . . . . ?
Cd1 O3 C8 C4 -177(3) . . . . ?
Cd1 N1" C6" C5" -174.4(15) 1_656 . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C2' C3' C4' N2' -168(2) . . . . ?
C3' C2' N1' Cd1 -174.6(14) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C3' C4' N2' N2" -34(4) . . . . ?
C4' C5' C6' N1' 0.0 . . . . ?
C4' N2' N2" C4" -167(3) . . . . ?
C5' C4' N2' N2" 157(3) . . . . ?
C5' C6' N1' Cd1 174.5(15) . . . . ?
C5' C6' N1' C2' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C8 O4 -4(5) . . . . ?
C5 C4 C8 O3 179(3) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C6 C1 C7 -169(2) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C7 O2 -9(6) . . . . ?
C6 C1 C7 O1 -175(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C7 O2 Cd1 -175(3) . . . 4_665 ?
C1 C7 O1 Cd1 175(3) . . . 4_665 ?
C2 C1 C7 O2 -178(4) . . . . ?
C2 C1 C7 O1 16(5) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C8 O4 179(3) . . . . ?
C3 C4 C8 O3 2(5) . . . . ?
N2' C4' C5' C6' 169(2) . . . . ?
N2' N2" C4" C3" -159(3) . . . . ?
N2' N2" C4" C5" 23(4) . . . . ?
N2" C4" C3" C2" -178(2) . . . . ?
N2" C4" C5" C6" 178(3) . . . . ?
C4" C3" C2" N1" 0.0 . . . . ?
C3" C4" C5" C6" 0.0 . . . . ?
C3" C2" N1" Cd1 175.1(13) . . . 1_656 ?
C3" C2" N1" C6" 0.0 . . . . ?
C2" N1" C6" C5" 0.0 . . . . ?
N1" C6" C5" C4" 0.0 . . . . ?
C5" C4" C3" C2" 0.0 . . . . ?
C7 C1 C2 C3 169(2) . . . . ?
O2 C7 O1 Cd1 7(4) . . . 4_665 ?
C8 C4 C5 C6 -177(3) . . . . ?
C8 C4 C3 C2 177(2) . . . . ?
O1 C7 O2 Cd1 -7(4) . . . 4_665 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.143 0.500 238.6 52.8 ?
2 0.500 0.546 0.000 238.6 52.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
####################################################################### 
# 
# 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_2_GPa_GLY
# Added during the CSD deposition process: Wednesday 28 April 2021 03:10 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2046210'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Cd(BDC)(AZPY)DMF_0_2_GPa_GLY 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.590 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT973_Cd(BDC)(AZPY)DMF_0_2_GPa_GLY 
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd1       2.21 eA-3
RESPONSE:  The data come from high-pressure studies and are limited by the DAC opening angle. Additionally, 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 centers. Thus, such residual density is likely not from unaccounted atom types.
;
_vrf_RINTA01_Cd(BDC)(AZPY)DMF_0_2_GPa_GLY 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT020_Cd(BDC)(AZPY)DMF_0_2_GPa_GLY 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.213 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT084_Cd(BDC)(AZPY)DMF_0_2_GPa_GLY 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT088_Cd(BDC)(AZPY)DMF_0_2_GPa_GLY 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.42 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT342_Cd(BDC)(AZPY)DMF_0_2_GPa_GLY 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03083 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT910_Cd(BDC)(AZPY)DMF_0_2_GPa_GLY 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         27 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)DMF_0_2_GPa_GLY 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        564 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_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 0.0033 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                   13.707(2)
_cell_length_b                   20.816(4)
_cell_length_c                   14.544(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4150.1(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1413
_cell_measurement_temperature    297.90(10)
_cell_measurement_theta_max      24.4590
_cell_measurement_theta_min      5.5150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.953
_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    1.709
_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
-9 24 6 0.1254
9 -24 -7 0.1160
12 11 14 0.0330
-13 -13 -14 0.0202
9 26 -2 0.0291
-9 -26 2 0.0165
_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.063
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2133
_diffrn_reflns_av_unetI/netI     0.1515
_diffrn_reflns_Laue_measured_fraction_full 0.590
_diffrn_reflns_Laue_measured_fraction_max 0.580
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7456
_diffrn_reflns_point_group_measured_fraction_full 0.590
_diffrn_reflns_point_group_measured_fraction_max 0.580
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.457
_diffrn_reflns_theta_min         5.664
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.90(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.590
_diffrn_measured_fraction_theta_max 0.580
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -35.00  19.75   0.75   23.00   0.00 -30.00   0.00    --    73
  2  φ    140.00 200.00   0.75   23.00   0.00 -30.00   0.00    --    80
  3  φ    160.00 217.00   0.75   23.00   0.00  30.00   0.00    --    76
  4  φ    -20.00  34.75   0.75   23.00   0.00  30.00   0.00    --    73
  5  ω    -24.00  24.00   0.75   23.00    --   30.00  39.46 -12.90   64
  6  ω    -24.00  24.00   0.75   23.00    --   30.00  39.46 167.10   64
  7  ω    -50.00  10.00   0.75   23.00    --  -30.00  39.46 167.10   80
  8  ω    -50.00  10.00   0.75   23.00    --  -30.00  39.46 -12.90   80
  9  ω    -64.00  -8.50   0.75   23.00    --  -30.00  81.40 -28.90   74
 10  ω    -64.00  -8.50   0.75   23.00    --  -30.00  81.40 151.10   74
 11  ω    -19.00   8.00   0.75   23.00    --   30.00  81.40 151.10   36
 12  ω    -19.00   8.00   0.75   23.00    --   30.00  81.40 -28.90   36
 13  ω    -43.00 -21.25   0.75   23.00    --   30.00 134.60 -56.90   29
 14  ω    -43.00 -21.25   0.75   23.00    --   30.00 134.60 123.10   29
 15  ω    -90.00 -36.00   0.75   23.00    --  -30.00 134.60 123.10   72
 16  ω    -90.00 -36.00   0.75   23.00    --  -30.00 134.60 -56.90   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0226638000
_diffrn_orient_matrix_UB_12      -0.0201986000
_diffrn_orient_matrix_UB_13      0.0328865000
_diffrn_orient_matrix_UB_21      0.0069774000
_diffrn_orient_matrix_UB_22      0.0238819000
_diffrn_orient_matrix_UB_23      0.0342619000
_diffrn_orient_matrix_UB_31      -0.0459242000
_diffrn_orient_matrix_UB_32      0.0136145000
_diffrn_orient_matrix_UB_33      -0.0110928000
_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                535
_reflns_number_total             1168
_reflns_special_details          
;
Data were collected at room temperature and pressure of 0.20(2) GPa (200000 kPa).
 Pressure was determined by monitoring the shift of the ruby R1-fluorescence line.
;
_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         1.218
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1168
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.2456
_refine_ls_R_factor_gt           0.1448
_refine_ls_restrained_S_all      1.252
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3543
_refine_ls_wR_factor_ref         0.4519
_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 0.06573(11) 0.09524(18) 0.0749(16) Uani 1 2 d S T P . .
O4 O 0.000000 0.4418(11) 0.436(2) 0.086(7) Uani 1 2 d DS T P . .
O3 O 0.000000 0.4794(13) 0.2988(17) 0.103(8) Uani 1 2 d DS T P . .
O1 O 0.000000 0.1810(12) 0.0895(18) 0.098(7) Uani 1 2 d S T P . .
C1 C 0.000000 0.2506(11) 0.2194(17) 0.071(8) Uani 1 2 d DS T P . .
C8 C 0.000000 0.4356(13) 0.3534(17) 0.100(12) Uani 1 2 d DS T P . .
C2 C 0.000000 0.3070(9) 0.1667(18) 0.069(7) Uani 1 2 d DS T P . .
H2 H 0.000000 0.304750 0.102862 0.082 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.1312(10) 0.2203(16) 0.098(7) Uani 1 2 d S T P . .
C5 C 0.000000 0.3142(9) 0.3592(18) 0.081(8) Uani 1 2 d DS T P . .
H5 H 0.000000 0.316724 0.423014 0.097 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2535(11) 0.3156(17) 0.074(7) Uani 1 2 d DS T P . .
H6 H 0.000000 0.216032 0.350371 0.089 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.1822(13) 0.184(3) 0.059(6) Uani 1 2 d S T P . .
C4 C 0.000000 0.3706(11) 0.3063(15) 0.089(9) Uani 1 2 d DS T P . .
C3 C 0.000000 0.3665(10) 0.2105(15) 0.071(8) Uani 1 2 d DS T P . .
H3 H 0.000000 0.403912 0.175521 0.086 Uiso 1 2 calc R U P . .
C2' C 0.2174(14) 0.1098(10) 0.0265(16) 0.151(10) Uani 1 1 d G U . . .
H2' H 0.181035 0.138312 -0.008774 0.181 Uiso 1 1 calc R U . . .
N1' N 0.1704(10) 0.0649(10) 0.0818(13) 0.108(7) Uani 1 1 d G U . . .
C6' C 0.2247(15) 0.0222(10) 0.1345(13) 0.140(9) Uani 1 1 d G U . . .
H6' H 0.193282 -0.007782 0.171443 0.168 Uiso 1 1 calc R U . . .
C5' C 0.3260(15) 0.0244(10) 0.1319(15) 0.136(9) Uani 1 1 d G U . . .
H5' H 0.362385 -0.004182 0.167216 0.164 Uiso 1 1 calc R U . . .
C4' C 0.3730(10) 0.0692(11) 0.0767(15) 0.119(8) Uani 1 1 d G U . . .
C3' C 0.3187(14) 0.1119(11) 0.0240(16) 0.145(9) Uani 1 1 d G U . . .
H3' H 0.350141 0.141912 -0.013001 0.174 Uiso 1 1 calc R U . . .
O5 O 0.245(4) 0.378(2) 0.202(4) 0.162(18) Uani 0.5 1 d . U P A -1
N3 N 0.245(4) 0.279(2) 0.223(2) 0.086(11) Uani 0.5 1 d D U P A -1
C10 C 0.250000 0.339(3) 0.250000 0.112(12) Uani 1 2 d DS TU P . .
H10 H 0.258640 0.348208 0.312099 0.134 Uiso 0.5 1 calc R U P A .
C11 C 0.244(4) 0.258(2) 0.130(3) 0.093(14) Uani 0.5 1 d D U P A -1
H11A H 0.199780 0.284405 0.095417 0.139 Uiso 0.5 1 calc R U P A -1
H11B H 0.223996 0.214354 0.127742 0.139 Uiso 0.5 1 calc R U P A -1
H11C H 0.308686 0.262457 0.105218 0.139 Uiso 0.5 1 calc R U P A -1
N2' N 0.489(6) 0.0402(18) 0.092(2) 0.086(9) Uani 0.5 1 d . U P B -1
N2" N 0.477(3) 0.0957(19) 0.070(3) 0.091(9) Uani 0.5 1 d . U P B -1
C12 C 0.249(5) 0.229(3) 0.287(3) 0.118(18) Uani 0.5 1 d D U P A -1
H12A H 0.297091 0.238809 0.332952 0.176 Uiso 0.5 1 calc R U P A -1
H12B H 0.267172 0.189816 0.256102 0.176 Uiso 0.5 1 calc R U P A -1
H12C H 0.186642 0.223527 0.315513 0.176 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 2.32(3) 2_554 ?
Cd1 O4 2.62(2) 10_556 ?
Cd1 O3 2.37(2) 10_556 ?
Cd1 O1 2.40(3) . ?
Cd1 O2 2.27(2) . ?
Cd1 C7 2.74(3) . ?
Cd1 N1' 2.344(14) . ?
Cd1 N1' 2.344(14) 11 ?
O4 C8 1.21(3) . ?
O3 C8 1.21(3) . ?
O1 C7 1.37(3) . ?
C1 C2 1.403(19) . ?
C1 C6 1.401(19) . ?
C1 C7 1.52(4) . ?
C8 C4 1.52(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(19) . ?
O2 C7 1.19(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(19) . ?
C5 C4 1.40(2) . ?
C6 H6 0.9300 . ?
C4 C3 1.396(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' 1.72(8) . ?
C4' N2" 1.53(5) . ?
C3' H3' 0.9300 . ?
O5 C10 1.07(5) . ?
O5 H10 0.65(8) 8_545 ?
N3 C10 1.31(6) . ?
N3 C11 1.41(2) . ?
N3 C12 1.41(2) . ?
C10 H10 0.9300 8_545 ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N2' N2" 1.21(5) . ?
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 76.0(9) 2_554 10_556 ?
O4 Cd1 O3 126.7(9) 2_554 10_556 ?
O4 Cd1 O1 91.9(9) 2_554 . ?
O4 Cd1 C7 121.8(9) 2_554 . ?
O4 Cd1 C7 162.1(10) 10_556 . ?
O4 Cd1 N1' 85.2(4) 2_554 . ?
O4 Cd1 N1' 85.2(16) 2_554 11 ?
O3 Cd1 O4 50.7(9) 10_556 10_556 ?
O3 Cd1 O1 141.4(9) 10_556 . ?
O3 Cd1 C7 111.5(10) 10_556 . ?
O1 Cd1 O4 167.9(9) . 10_556 ?
O1 Cd1 C7 30.0(7) . . ?
O2 Cd1 O4 136.9(9) . 10_556 ?
O2 Cd1 O4 147.0(8) . 2_554 ?
O2 Cd1 O3 86.3(9) . 10_556 ?
O2 Cd1 O1 55.1(8) . . ?
O2 Cd1 C7 25.2(9) . . ?
O2 Cd1 N1' 94.1(14) . 11 ?
O2 Cd1 N1' 94.1(4) . . ?
N1' Cd1 O4 88.7(5) . 10_556 ?
N1' Cd1 O4 88.8(15) 11 10_556 ?
N1' Cd1 O3 92.8(5) . 10_556 ?
N1' Cd1 O3 92.8(17) 11 10_556 ?
N1' Cd1 O1 90.3(5) . . ?
N1' Cd1 O1 90.2(16) 11 . ?
N1' Cd1 C7 92.6(4) . . ?
N1' Cd1 C7 92.6(15) 11 . ?
N1' Cd1 N1' 170.4(19) . 11 ?
Cd1 O4 Cd1 104.0(9) 2 10_566 ?
C8 O4 Cd1 86.0(16) . 10_566 ?
C8 O4 Cd1 170(2) . 2 ?
C8 O3 Cd1 98(2) . 10_566 ?
C7 O1 Cd1 89.1(16) . . ?
C2 C1 C7 127(2) . . ?
C6 C1 C2 121(2) . . ?
C6 C1 C7 113(2) . . ?
O4 C8 C4 123(2) . . ?
O3 C8 O4 125(3) . . ?
O3 C8 C4 112(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 120.2 . . ?
C7 O2 Cd1 100(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120(2) . . ?
C1 C6 C5 119(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O1 C7 Cd1 61.0(15) . . ?
O1 C7 C1 111(2) . . ?
C1 C7 Cd1 172(2) . . ?
O2 C7 Cd1 54.6(17) . . ?
O2 C7 O1 116(3) . . ?
O2 C7 C1 133(3) . . ?
C5 C4 C8 119.9(15) . . ?
C3 C4 C8 120.3(15) . . ?
C3 C4 C5 120(2) . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N1' C2' H2' 120.0 . . ?
N1' C2' C3' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' N1' Cd1 120.3(11) . . ?
C2' N1' C6' 120.0 . . ?
C6' N1' Cd1 119.5(11) . . ?
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' C3' 120.0 . . ?
C5' C4' N2' 97(2) . . ?
C5' C4' N2" 135(2) . . ?
C3' C4' N2' 143(2) . . ?
C3' C4' N2" 104(2) . . ?
N2" C4' N2' 43(2) . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C10 O5 H10 60(4) . 8_545 ?
C10 N3 C11 126(4) . . ?
C10 N3 C12 120(3) . . ?
C12 N3 C11 114(3) . . ?
O5 C10 N3 121(4) . . ?
O5 C10 H10 37(4) . 8_545 ?
O5 C10 H10 119.6 . . ?
N3 C10 H10 83.7(15) . 8_545 ?
N3 C10 H10 119.6 . . ?
H10 C10 H10 156.8 . 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' 60(3) . . ?
N2' N2" C4' 77(4) . . ?
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 180.00(3) 2 . . . ?
Cd1 O4 C8 O3 0.000(7) 10_566 . . . ?
Cd1 O4 C8 C4 0.00(3) 2 . . . ?
Cd1 O4 C8 C4 180.000(5) 10_566 . . . ?
Cd1 O3 C8 O4 0.000(7) 10_566 . . . ?
Cd1 O3 C8 C4 180.000(4) 10_566 . . . ?
Cd1 O1 C7 C1 180.000(2) . . . . ?
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' -175.4(10) . . . . ?
O4 C8 C4 C5 0.000(6) . . . . ?
O4 C8 C4 C3 180.000(6) . . . . ?
O3 C8 C4 C5 180.000(7) . . . . ?
O3 C8 C4 C3 0.000(5) . . . . ?
C1 C2 C3 C4 0.000(3) . . . . ?
C8 C4 C3 C2 180.000(6) . . . . ?
C2 C1 C6 C5 0.000(3) . . . . ?
C2 C1 C7 O1 0.000(5) . . . . ?
C2 C1 C7 O2 180.000(4) . . . . ?
C5 C4 C3 C2 0.000(3) . . . . ?
C6 C1 C2 C3 0.000(5) . . . . ?
C6 C1 C7 O1 180.000(3) . . . . ?
C6 C1 C7 O2 0.000(5) . . . . ?
C6 C5 C4 C8 180.000(6) . . . . ?
C6 C5 C4 C3 0.000(5) . . . . ?
C7 C1 C2 C3 180.000(3) . . . . ?
C7 C1 C6 C5 180.000(4) . . . . ?
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' -172.4(16) . . . . ?
C6' C5' C4' N2" 165(3) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -156(2) . . . . ?
C5' C4' N2" N2' 34(3) . . . . ?
C3' C2' N1' Cd1 175.4(10) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' N2' N2" 34(3) . . . . ?
C3' C4' N2" N2' -159.3(19) . . . . ?
C11 N3 C10 O5 9(7) . . . . ?
N2' C4' C3' C2' 168(3) . . . . ?
N2" C4' C3' C2' -169.0(19) . . . . ?
C12 N3 C10 O5 -178(6) . . . . ?

####################################################################### 
# 
# 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_8_GPa_GLY
# Added during the CSD deposition process: Wednesday 28 April 2021 03:10 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2046209'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.293 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT084_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.51 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_RINTA01_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT020_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.184 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT026_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        31% Check
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT149_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.30 Degree
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle. Additionally, in this case, the crystal loses its crystallinity which further reduces the amount of information.
;
_vrf_PLAT250_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        6.2 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT260_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: Large Average Ueq of Residue Including       Cd1      0.309 Check
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle. Additionally, in this case, the crystal loses its crystallinity which further reduces the amount of information.
;
_vrf_PLAT342_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0625 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT780_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT910_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)DMF_0_8_GPa_GLY 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588       1484 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_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'
_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 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.56(3)
_cell_length_b                   13.962(5)
_cell_length_c                   12.60(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.1(3)
_cell_angle_gamma                90
_cell_volume                     2001(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0700
_cell_measurement_theta_min      4.6390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.952
_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    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 20 3 0.1254
16 -7 -8 0.0165
12 -6 8 0.0202
2 -20 -3 0.1160
-10 6 -8 0.0330
-16 7 8 0.0291

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.063
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1845
_diffrn_reflns_av_unetI/netI     0.1527
_diffrn_reflns_Laue_measured_fraction_full 0.293
_diffrn_reflns_Laue_measured_fraction_max 0.293
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3273
_diffrn_reflns_point_group_measured_fraction_full 0.293
_diffrn_reflns_point_group_measured_fraction_max 0.293
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         4.200
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.293
_diffrn_measured_fraction_theta_max 0.293
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -35.00  19.75   0.75   26.00   0.00 -30.00   0.00    --    73
  2  φ    140.00 200.00   0.75   26.00   0.00 -30.00   0.00    --    80
  3  φ    160.00 217.00   0.75   26.00   0.00  30.00   0.00    --    76
  4  φ    -20.00  34.75   0.75   26.00   0.00  30.00   0.00    --    73
  5  ω    -24.00  24.00   0.75   26.00    --   30.00  39.46 -12.90   64
  6  ω    -24.00  24.00   0.75   26.00    --   30.00  39.46 167.10   64
  7  ω    -50.00  10.00   0.75   26.00    --  -30.00  39.46 167.10   80
  8  ω    -50.00  10.00   0.75   26.00    --  -30.00  39.46 -12.90   80
  9  ω    -64.00  -8.50   0.75   26.00    --  -30.00  81.40 -28.90   74
 10  ω    -64.00  -8.50   0.75   26.00    --  -30.00  81.40 151.10   74
 11  ω    -19.00   8.00   0.75   26.00    --   30.00  81.40 151.10   36
 12  ω    -19.00   8.00   0.75   26.00    --   30.00  81.40 -28.90   36
 13  ω    -43.00 -21.25   0.75   26.00    --   30.00 134.60 -56.90   29
 14  ω    -43.00 -21.25   0.75   26.00    --   30.00 134.60 123.10   29
 15  ω    -90.00 -36.00   0.75   26.00    --  -30.00 134.60 123.10   72
 16  ω    -90.00 -36.00   0.75   26.00    --  -30.00 134.60 -56.90   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0354629000
_diffrn_orient_matrix_UB_12      0.0062007000
_diffrn_orient_matrix_UB_13      -0.0324319000
_diffrn_orient_matrix_UB_21      -0.0352556000
_diffrn_orient_matrix_UB_22      0.0389137000
_diffrn_orient_matrix_UB_23      -0.0299251000
_diffrn_orient_matrix_UB_31      0.0371211000
_diffrn_orient_matrix_UB_32      0.0311588000
_diffrn_orient_matrix_UB_33      0.0435790000
_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                305
_reflns_number_total             998
_reflns_special_details          
;
Data were collected at room temperature and pressure of 0.80(2) GPa (800000 kPa).
 Pressure was determined by monitoring the shift of the ruby R1-fluorescence line.
;
_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         0.516
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         998
_refine_ls_number_restraints     667
_refine_ls_R_factor_all          0.2790
_refine_ls_R_factor_gt           0.1519
_refine_ls_restrained_S_all      1.147
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3813
_refine_ls_wR_factor_ref         0.5058
_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
C8 C 0.0731(12) 0.1334(17) -0.0770(13) 0.386(6) Uani 1 1 d D U . . .
Cd1 Cd -0.0665(6) 0.0954(2) 0.0661(6) 0.371(6) Uani 1 1 d . U . . .
O4 O 0.095(2) 0.057(2) -0.111(2) 0.386(6) Uani 1 1 d D U . . .
O3 O 0.052(2) 0.209(2) -0.043(2) 0.386(6) Uani 1 1 d D U . . .
C4 C 0.137(4) 0.1856(15) -0.136(4) 0.386(6) Uani 1 1 d D U . . .
C5' C 0.304(4) 0.135(3) 0.322(4) 0.259(8) Uani 1 1 d G U . . .
H5' H 0.362185 0.173978 0.317943 0.310 Uiso 1 1 calc R U . . .
C6' C 0.195(4) 0.129(2) 0.226(3) 0.259(8) Uani 1 1 d G U . . .
H6' H 0.180983 0.162919 0.157660 0.310 Uiso 1 1 calc R U . . .
N1' N 0.107(3) 0.071(3) 0.231(3) 0.259(8) Uani 1 1 d G U . . .
C2' C 0.128(4) 0.020(3) 0.333(4) 0.259(8) Uani 1 1 d G U . . .
H2' H 0.069558 -0.018510 0.336715 0.310 Uiso 1 1 calc R U . . .
C3' C 0.237(5) 0.027(3) 0.429(3) 0.259(8) Uani 1 1 d G U . . .
H3' H 0.250758 -0.007453 0.496999 0.310 Uiso 1 1 calc R U . . .
C4' C 0.324(4) 0.084(3) 0.423(4) 0.259(8) Uani 1 1 d G U . . .
C5 C 0.194(4) 0.1320(16) -0.196(4) 0.386(6) Uani 1 1 d D U . . .
H5 H 0.190047 0.065534 -0.198082 0.463 Uiso 1 1 calc R U . . .
C3 C 0.144(3) 0.2895(17) -0.132(3) 0.386(6) Uani 1 1 d D U . . .
H3 H 0.109697 0.324159 -0.092177 0.463 Uiso 1 1 calc R U . . .
C6 C 0.258(3) 0.1813(15) -0.251(4) 0.386(6) Uani 1 1 d D U . . .
H6 H 0.303720 0.147262 -0.279753 0.463 Uiso 1 1 calc R U . . .
C2 C 0.206(4) 0.339(2) -0.191(4) 0.386(6) Uani 1 1 d D U . . .
H2 H 0.216759 0.404707 -0.182600 0.463 Uiso 1 1 calc R U . . .
N2' N 0.422(5) 0.068(4) 0.545(4) 0.227(13) Uani 1 1 d D U . . .
C1 C 0.249(4) 0.2852(18) -0.262(4) 0.386(6) Uani 1 1 d D U . . .
N2" N 0.396(4) 0.063(4) 0.635(5) 0.233(13) Uani 1 1 d D U . . .
C7 C 0.310(4) 0.335(2) -0.324(4) 0.386(6) Uani 1 1 d D U . . .
C4" C 0.548(4) 0.072(3) 0.698(4) 0.222(16) Uani 1 1 d G U . . .
C3" C 0.558(3) 0.028(3) 0.801(5) 0.236(18) Uani 1 1 d G U . . .
H3" H 0.494968 -0.005855 0.801864 0.284 Uiso 1 1 calc R U . . .
C2" C 0.663(4) 0.035(2) 0.902(4) 0.23(2) Uani 1 1 d G U . . .
H2" H 0.669320 0.005321 0.970357 0.270 Uiso 1 1 calc R U . . .
N1" N 0.757(3) 0.085(2) 0.900(3) 0.20(2) Uani 1 1 d G U . . .
C6" C 0.747(4) 0.129(2) 0.797(4) 0.21(2) Uani 1 1 d G U . . .
H6" H 0.810745 0.162293 0.795360 0.251 Uiso 1 1 calc R U . . .
C5" C 0.643(5) 0.122(3) 0.696(3) 0.229(17) Uani 1 1 d G U . . .
H5" H 0.636393 0.151118 0.626865 0.275 Uiso 1 1 calc R U . . .
O2 O 0.377(3) 0.277(2) -0.335(3) 0.386(6) Uani 1 1 d D U . . .
O1 O 0.319(4) 0.418(2) -0.296(4) 0.386(6) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 O4 1.22(3) . ?
C8 O3 1.22(3) . ?
C8 C4 1.50(2) . ?
Cd1 O4 2.27(3) 3 ?
Cd1 O3 2.89(3) . ?
Cd1 N1' 2.31(2) . ?
Cd1 C7 2.66(4) 4_566 ?
Cd1 N1" 2.32(4) 1_454 ?
Cd1 O2 2.45(4) 4_566 ?
O3 C4 1.93(3) . ?
C4 C5 1.45(2) . ?
C4 C3 1.45(2) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.3900 . ?
C5' C4' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' N1' 1.3900 . ?
N1' C2' 1.3900 . ?
C2' H2' 0.9300 . ?
C2' C3' 1.3900 . ?
C3' H3' 0.9300 . ?
C3' C4' 1.3900 . ?
C4' N2' 1.51(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.44(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.45(2) . ?
C6 H6 0.9300 . ?
C6 C1 1.46(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.44(2) . ?
N2' N2" 1.31(2) . ?
C1 C7 1.48(2) . ?
N2" C4" 1.74(6) . ?
C7 O2 1.21(3) . ?
C7 O1 1.21(3) . ?
C4" C3" 1.3900 . ?
C4" C5" 1.3900 . ?
C3" H3" 0.9300 . ?
C3" C2" 1.3900 . ?
C2" H2" 0.9300 . ?
C2" N1" 1.3900 . ?
N1" C6" 1.3900 . ?
C6" H6" 0.9300 . ?
C6" C5" 1.3900 . ?
C5" H5" 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C8 C4 90.1(9) . . ?
O3 C8 O4 179.8(12) . . ?
O3 C8 C4 89.8(9) . . ?
O4 Cd1 O3 143.2(13) 3 . ?
O4 Cd1 N1' 80.0(13) 3 . ?
O4 Cd1 C7 91.6(12) 3 4_566 ?
O4 Cd1 N1" 89(7) 3 1_454 ?
O4 Cd1 O2 116.5(14) 3 4_566 ?
N1' Cd1 O3 91.7(17) . . ?
N1' Cd1 C7 97.0(18) . 4_566 ?
N1' Cd1 N1" 168(6) . 1_454 ?
N1' Cd1 O2 90.9(12) . 4_566 ?
C7 Cd1 O3 125.1(10) 4_566 . ?
N1" Cd1 O3 95(9) 1_454 . ?
N1" Cd1 C7 87(8) 1_454 4_566 ?
N1" Cd1 O2 98(6) 1_454 4_566 ?
O2 Cd1 O3 99.3(13) 4_566 . ?
O2 Cd1 C7 27.0(8) 4_566 4_566 ?
C8 O4 Cd1 130.4(18) . 3 ?
C8 O3 Cd1 85.5(12) . . ?
C8 O3 C4 51.1(9) . . ?
C4 O3 Cd1 136.6(14) . . ?
C8 C4 O3 39.1(8) . . ?
C5 C4 C8 119.7(10) . . ?
C5 C4 O3 158.8(12) . . ?
C5 C4 C3 119.8(8) . . ?
C3 C4 C8 120.4(10) . . ?
C3 C4 O3 81.3(11) . . ?
C6' C5' H5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
N1' C6' C5' 120.0 . . ?
N1' C6' H6' 120.0 . . ?
C6' N1' Cd1 110(3) . . ?
C6' N1' C2' 120.0 . . ?
C2' N1' Cd1 130(3) . . ?
N1' C2' H2' 120.0 . . ?
C3' C2' N1' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C5' C4' N2' 140(4) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' N2' 100(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.1 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C1 119.2(10) . . ?
C1 C6 H6 120.4 . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.7(9) . . ?
C1 C2 H2 120.2 . . ?
N2" N2' C4' 120(6) . . ?
C6 C1 C7 118.8(12) . . ?
C2 C1 C6 119.4(11) . . ?
C2 C1 C7 120.3(12) . . ?
N2' N2" C4" 76(4) . . ?
C1 C7 Cd1 173.2(17) . 4_665 ?
O2 C7 Cd1 67(3) . 4_665 ?
O2 C7 C1 106(3) . . ?
O1 C7 Cd1 78(4) . 4_665 ?
O1 C7 C1 108(3) . . ?
O1 C7 O2 134(5) . . ?
C3" C4" N2" 92(4) . . ?
C3" C4" C5" 120.0 . . ?
C5" C4" N2" 144(4) . . ?
C4" C3" H3" 120.0 . . ?
C4" C3" C2" 120.0 . . ?
C2" C3" H3" 120.0 . . ?
C3" C2" H2" 120.0 . . ?
N1" C2" C3" 120.0 . . ?
N1" C2" H2" 120.0 . . ?
C2" N1" Cd1 121(3) . 1_656 ?
C6" N1" Cd1 119(3) . 1_656 ?
C6" N1" C2" 120.0 . . ?
N1" C6" H6" 120.0 . . ?
C5" C6" N1" 120.0 . . ?
C5" C6" H6" 120.0 . . ?
C4" C5" H5" 120.0 . . ?
C6" C5" C4" 120.0 . . ?
C6" C5" H5" 120.0 . . ?
C7 O2 Cd1 86(2) . 4_665 ?
C7 O1 Cd1 76(3) . 4_665 ?

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
C8 C4 C5 C6 -179(4) . . . . ?
C8 C4 C3 C2 -179(4) . . . . ?
Cd1 N1' C2' C3' -170(2) . . . . ?
Cd1 N1" C6" C5" 179(2) 1_656 . . . ?
O4 C8 C4 O3 180.00(3) . . . . ?
O4 C8 C4 C5 -2(5) . . . . ?
O4 C8 C4 C3 179(4) . . . . ?
O3 C8 C4 C5 178(5) . . . . ?
O3 C8 C4 C3 -1(4) . . . . ?
O3 C4 C5 C6 -175(10) . . . . ?
O3 C4 C3 C2 180(4) . . . . ?
C4 C8 O4 Cd1 172(2) . . . 3 ?
C4 C8 O3 Cd1 -179(2) . . . . ?
C4 C5 C6 C1 -9(8) . . . . ?
C4 C3 C2 C1 6(7) . . . . ?
C5' C6' N1' Cd1 172.1(19) . . . . ?
C5' C6' N1' C2' 0.0 . . . . ?
C5' C4' N2' N2" 140(5) . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -180(5) . . . . ?
C6' N1' C2' C3' 0.0 . . . . ?
N1' C2' C3' C4' 0.0 . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C2' C3' C4' N2' 180(3) . . . . ?
C3' C4' N2' N2" -39(6) . . . . ?
C4' C5' C6' N1' 0.0 . . . . ?
C4' N2' N2" C4" -169(5) . . . . ?
C5 C4 C3 C2 2(7) . . . . ?
C5 C6 C1 C2 17(8) . . . . ?
C5 C6 C1 C7 -177(5) . . . . ?
C3 C4 C5 C6 0(8) . . . . ?
C3 C2 C1 C6 -15(7) . . . . ?
C3 C2 C1 C7 179(4) . . . . ?
C6 C1 C7 O2 -13(6) . . . . ?
C6 C1 C7 O1 -162(4) . . . . ?
C2 C1 C7 O2 153(5) . . . . ?
C2 C1 C7 O1 4(7) . . . . ?
N2' N2" C4" C3" -156(4) . . . . ?
N2' N2" C4" C5" 48(7) . . . . ?
C1 C7 O2 Cd1 -180(3) . . . 4_665 ?
C1 C7 O1 Cd1 176(4) . . . 4_665 ?
N2" C4" C3" C2" -164(2) . . . . ?
N2" C4" C5" C6" 152(5) . . . . ?
C4" C3" C2" N1" 0.0 . . . . ?
C3" C4" C5" C6" 0.0 . . . . ?
C3" C2" N1" Cd1 -179(2) . . . 1_656 ?
C3" C2" N1" C6" 0.0 . . . . ?
C2" N1" C6" C5" 0.0 . . . . ?
N1" C6" C5" C4" 0.0 . . . . ?
C5" C4" C3" C2" 0.0 . . . . ?
O2 C7 O1 Cd1 41(6) . . . 4_665 ?
O1 C7 O2 Cd1 -44(7) . . . 4_665 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.794 0.500 244.3 5.1 ?
2 0.500 0.558 0.000 244.3 5.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
