# 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)MeCN_0_6_GPa_MEW
_database_code_depnum_ccdc_archive 'CCDC 2046216'
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)MeCN_0_6_GPa_MEW 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.416 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT088_Cd(BDC)(AZPY)MeCN_0_6_GPa_MEW 
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.53 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_THETM01_Cd(BDC)(AZPY)MeCN_0_6_GPa_MEW 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT084_Cd(BDC)(AZPY)MeCN_0_6_GPa_MEW 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT213_Cd(BDC)(AZPY)MeCN_0_6_GPa_MEW 
;
PROBLEM: Atom Cd1             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle. RIGU restraints were applied. Several of the atoms were still not ideally shaped, however, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT241_Cd(BDC)(AZPY)MeCN_0_6_GPa_MEW 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cd1 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)MeCN_0_6_GPa_MEW 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04083 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT910_Cd(BDC)(AZPY)MeCN_0_6_GPa_MEW 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)MeCN_0_6_GPa_MEW 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.555        112 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 05:28 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)*MeCN
_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                   13.6195(11)
_cell_length_b                   20.7923(17)
_cell_length_c                   14.241(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4033(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8590
_cell_measurement_theta_min      4.1370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.933
_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    1.518
_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
-19 -1 0 0.1649
-1 29 0 0.0122
19 -2 0 0.1493
0 -29 0 0.0606
0 1 -20 0.0285
0 -1 20 0.0279

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.051
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.416
_diffrn_reflns_Laue_measured_fraction_max 0.416
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9945
_diffrn_reflns_point_group_measured_fraction_full 0.416
_diffrn_reflns_point_group_measured_fraction_max 0.416
_diffrn_reflns_theta_full        23.251
_diffrn_reflns_theta_max         23.251
_diffrn_reflns_theta_min         4.814
_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 0.416
_diffrn_measured_fraction_theta_max 0.416
_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   20.00   0.00 -30.00   0.00    --    73
  2  φ    140.00 200.00   0.75   27.00   0.00 -30.00   0.00    --    80
  3  φ    160.00 217.00   0.75   27.00   0.00  30.00   0.00    --    76
  4  φ    -20.00  34.75   0.75   27.00   0.00  30.00   0.00    --    73
  5  ω    -24.00  24.00   0.75   27.00    --   30.00  39.46 -12.90   64
  6  ω    -24.00  24.00   0.75   27.00    --   30.00  39.46 167.10   64
  7  ω    -50.00  10.00   0.75   27.00    --  -30.00  39.46 167.10   80
  8  ω    -50.00  10.00   0.75   27.00    --  -30.00  39.46 -12.90   80
  9  ω    -64.00  -8.50   0.75   27.00    --  -30.00  81.40 -28.90   74
 10  ω    -64.00  -8.50   0.75   27.00    --  -30.00  81.40 151.10   74
 11  ω    -19.00   8.00   0.75   27.00    --   30.00  81.40 151.10   36
 12  ω    -19.00   8.00   0.75   27.00    --   30.00  81.40 -28.90   36
 13  ω    -43.00 -21.25   0.75   27.00    --   30.00 134.60 -56.90   29
 14  ω    -43.00 -21.25   0.75   27.00    --   30.00 134.60 123.10   29
 15  ω    -90.00 -36.00   0.75   27.00    --  -30.00 134.60 123.10   72
 16  ω    -90.00 -36.00   0.75   27.00    --  -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      0.0010895000
_diffrn_orient_matrix_UB_12      -0.0012693000
_diffrn_orient_matrix_UB_13      0.0496580000
_diffrn_orient_matrix_UB_21      0.0431305000
_diffrn_orient_matrix_UB_22      -0.0192095000
_diffrn_orient_matrix_UB_23      -0.0018907000
_diffrn_orient_matrix_UB_31      0.0292909000
_diffrn_orient_matrix_UB_32      0.0281950000
_diffrn_orient_matrix_UB_33      0.0010020000
_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                388
_reflns_number_total             630
_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         1.361
_refine_diff_density_min         -2.238
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         630
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.1170
_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          0.3271
_refine_ls_wR_factor_ref         0.3717
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.06646(11) 0.0963(6) 0.225(7) Uani 1 2 d S T P . .
O2 O 0.000000 0.1397(9) 0.223(4) 0.137(16) Uani 1 2 d DS TU P . .
N1' N 0.1712(11) 0.0673(11) 0.076(3) 0.144(16) Uani 1 1 d G U . . .
C6' C 0.2234(12) 0.0162(11) 0.114(3) 0.148(17) Uani 1 1 d G U . . .
H6' H 0.190254 -0.016711 0.145088 0.178 Uiso 1 1 calc R U . . .
C5' C 0.3251(12) 0.0144(11) 0.107(3) 0.133(15) Uani 1 1 d G U . . .
H5' H 0.360022 -0.019753 0.132468 0.159 Uiso 1 1 calc R U . . .
C4' C 0.3746(11) 0.0637(12) 0.061(3) 0.124(12) Uani 1 1 d DG U . . .
C3' C 0.3224(15) 0.1147(13) 0.022(3) 0.153(16) Uani 1 1 d G U . . .
H3' H 0.355562 0.147660 -0.008444 0.183 Uiso 1 1 calc R U . . .
C2' C 0.2207(15) 0.1165(12) 0.030(4) 0.160(17) Uani 1 1 d G U . . .
H2' H 0.185794 0.150703 0.004175 0.192 Uiso 1 1 calc R U . . .
O1 O 0.000000 0.1856(10) 0.087(3) 0.138(16) Uani 1 2 d DS TU P . .
C7 C 0.000000 0.1859(13) 0.172(3) 0.135(16) Uani 1 2 d DS TU P . .
C1 C 0.000000 0.2514(11) 0.218(3) 0.114(15) Uani 1 2 d DS TU P . .
C2 C 0.000000 0.3063(9) 0.161(3) 0.107(15) Uani 1 2 d DS TU P . .
H2 H 0.000000 0.303176 0.095627 0.128 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2552(11) 0.315(3) 0.117(15) Uani 1 2 d DS TU P . .
H6 H 0.000000 0.218348 0.351907 0.140 Uiso 1 2 calc R U P . .
C3 C 0.000000 0.3655(12) 0.205(3) 0.106(15) Uani 1 2 d DS TU P . .
H3 H 0.000000 0.402542 0.168647 0.127 Uiso 1 2 calc R U P . .
C5 C 0.000000 0.3162(8) 0.355(3) 0.106(14) Uani 1 2 d DS TU P . .
H5 H 0.000000 0.319658 0.420603 0.128 Uiso 1 2 calc R U P . .
N2' N 0.4864(19) 0.0599(19) 0.063(6) 0.091(11) Uani 0.5 1 d D U P A -1
N2" N 0.466(3) 0.086(3) 0.009(6) 0.113(13) Uani 0.5 1 d D U P A -1
C4 C 0.000000 0.3718(9) 0.302(3) 0.095(14) Uani 1 2 d DS TU P . .
C8 C 0.000000 0.4373(11) 0.347(3) 0.144(16) Uani 1 2 d DS TU P . .
O4 O 0.000000 0.4451(12) 0.430(3) 0.149(16) Uani 1 2 d DS TU P . .
O3 O 0.000000 0.4865(9) 0.302(3) 0.141(16) Uani 1 2 d DS TU P . .


_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 O2 2.36(4) . ?
Cd1 N1' 2.350(16) 11 ?
Cd1 N1' 2.350(16) . ?
Cd1 O1 2.48(2) . ?
Cd1 C7 2.71(3) . ?
Cd1 O4 2.55(3) 10_556 ?
Cd1 O4 2.38(4) 2_554 ?
Cd1 O3 2.20(3) 10_556 ?
O2 C7 1.21(2) . ?
N1' C6' 1.3900 . ?
N1' C2' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' C5' 1.3900 . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.52(2) . ?
C4' N2" 1.52(2) . ?
C3' H3' 0.9300 . ?
C3' C2' 1.3900 . ?
C2' H2' 0.9300 . ?
O1 C7 1.21(3) . ?
C7 C1 1.51(2) . ?
C1 C2 1.400(19) . ?
C1 C6 1.39(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(19) . ?
C6 H6 0.9300 . ?
C6 C5 1.393(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.39(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(18) . ?
N2' N2" 0.98(2) . ?
C4 C8 1.50(2) . ?
C8 O4 1.20(2) . ?
C8 O3 1.202(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O1 53.1(12) . . ?
O2 Cd1 C7 26.5(6) . . ?
O2 Cd1 O4 145.7(11) . 2_554 ?
O2 Cd1 O4 138.7(13) . 10_556 ?
N1' Cd1 O2 95.2(10) . . ?
N1' Cd1 O2 95.2(10) 11 . ?
N1' Cd1 N1' 166(2) . 11 ?
N1' Cd1 O1 89.2(6) 11 . ?
N1' Cd1 O1 89.2(6) . . ?
N1' Cd1 C7 92.4(8) . . ?
N1' Cd1 C7 92.4(8) 11 . ?
N1' Cd1 O4 83.0(12) . 2_554 ?
N1' Cd1 O4 83.0(12) 11 2_554 ?
N1' Cd1 O4 89.4(6) . 10_556 ?
N1' Cd1 O4 89.4(6) 11 10_556 ?
O1 Cd1 C7 26.6(7) . . ?
O1 Cd1 O4 168.3(13) . 10_556 ?
O4 Cd1 O1 92.6(12) 2_554 . ?
O4 Cd1 C7 165.1(12) 10_556 . ?
O4 Cd1 C7 119.2(10) 2_554 . ?
O4 Cd1 O4 75.7(13) 2_554 10_556 ?
O3 Cd1 O2 89.1(13) 10_556 . ?
O3 Cd1 N1' 95.0(8) 10_556 . ?
O3 Cd1 N1' 95.0(8) 10_556 11 ?
O3 Cd1 O1 142.2(13) 10_556 . ?
O3 Cd1 C7 115.6(12) 10_556 . ?
O3 Cd1 O4 49.5(6) 10_556 10_556 ?
O3 Cd1 O4 125.2(11) 10_556 2_554 ?
C7 O2 Cd1 93(3) . . ?
C6' N1' Cd1 116.9(11) . . ?
C6' N1' C2' 120.0 . . ?
C2' N1' Cd1 123.0(10) . . ?
N1' C6' H6' 120.0 . . ?
C5' C6' N1' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' N2' 116(3) . . ?
C5' C4' N2" 149(3) . . ?
C3' C4' N2' 124(2) . . ?
C3' C4' N2" 89(3) . . ?
N2" C4' N2' 37.8(9) . . ?
C4' C3' H3' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
N1' C2' H2' 120.0 . . ?
C3' C2' N1' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C7 O1 Cd1 87(2) . . ?
O2 C7 Cd1 61(2) . . ?
O2 C7 O1 127(4) . . ?
O2 C7 C1 117(2) . . ?
O1 C7 Cd1 66.3(19) . . ?
O1 C7 C1 116(2) . . ?
C1 C7 Cd1 177.9(16) . . ?
C2 C1 C7 119.1(19) . . ?
C6 C1 C7 119(2) . . ?
C6 C1 C2 122(3) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117(3) . . ?
C3 C2 H2 121.3 . . ?
C1 C6 H6 121.1 . . ?
C1 C6 C5 118(3) . . ?
C5 C6 H6 121.1 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 123(3) . . ?
C4 C3 H3 118.7 . . ?
C6 C5 H5 118.8 . . ?
C4 C5 C6 122(3) . . ?
C4 C5 H5 118.8 . . ?
N2" N2' C4' 70.9(17) . . ?
N2' N2" C4' 71.4(18) . . ?
C3 C4 C8 120.3(17) . . ?
C5 C4 C3 118(3) . . ?
C5 C4 C8 121.9(17) . . ?
O4 C8 C4 123(2) . . ?
O3 C8 C4 124(2) . . ?
O3 C8 O4 114(2) . . ?
Cd1 O4 Cd1 104.3(13) 2 10_566 ?
C8 O4 Cd1 167(2) . 2 ?
C8 O4 Cd1 89.1(17) . 10_566 ?
C8 O3 Cd1 107(2) . 10_566 ?

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 O2 C7 O1 0.000(3) . . . . ?
Cd1 O2 C7 C1 180.000(3) . . . . ?
Cd1 N1' C6' C5' -179(2) . . . . ?
Cd1 N1' C2' C3' 178(2) . . . . ?
Cd1 O1 C7 O2 0.000(5) . . . . ?
Cd1 O1 C7 C1 180.000(3) . . . . ?
O2 C7 C1 C2 180.000(4) . . . . ?
O2 C7 C1 C6 0.000(4) . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' N1' C2' C3' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' 175(4) . . . . ?
C6' C5' C4' N2" -157(7) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" 157(5) . . . . ?
C5' C4' N2" N2' -42(9) . . . . ?
C4' C3' C2' N1' 0.0 . . . . ?
C3' C4' N2' N2" -28(7) . . . . ?
C3' C4' N2" N2' 157(6) . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
O1 C7 C1 C2 0.000(5) . . . . ?
O1 C7 C1 C6 180.000(4) . . . . ?
C7 C1 C2 C3 180.000(4) . . . . ?
C7 C1 C6 C5 180.000(6) . . . . ?
C1 C2 C3 C4 0.000(5) . . . . ?
C1 C6 C5 C4 0.000(6) . . . . ?
C2 C1 C6 C5 0.000(5) . . . . ?
C2 C3 C4 C5 0.000(6) . . . . ?
C2 C3 C4 C8 180.000(5) . . . . ?
C6 C1 C2 C3 0.000(7) . . . . ?
C6 C5 C4 C3 0.000(8) . . . . ?
C6 C5 C4 C8 180.000(7) . . . . ?
C3 C4 C8 O4 180.000(8) . . . . ?
C3 C4 C8 O3 0.000(8) . . . . ?
C5 C4 C8 O4 0.000(9) . . . . ?
C5 C4 C8 O3 180.000(8) . . . . ?
N2' C4' C3' C2' -175(4) . . . . ?
N2" C4' C3' C2' 168(4) . . . . ?
C4 C8 O4 Cd1 180.000(3) . . . 10_566 ?
C4 C8 O4 Cd1 0.00(3) . . . 2 ?
C4 C8 O3 Cd1 180.000(5) . . . 10_566 ?
O4 C8 O3 Cd1 0.000(7) . . . 10_566 ?
O3 C8 O4 Cd1 0.000(6) . . . 10_566 ?
O3 C8 O4 Cd1 180.00(3) . . . 2 ?

_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 -0.085 239.1 35.0 ?
2 0.250 0.750 -0.197 239.1 35.0 ?
3 0.750 0.250 -0.197 239.1 35.0 ?
4 0.750 0.750 -0.085 239.1 35.0 ?

_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)MeCN_1_GPa_MEW
_database_code_depnum_ccdc_archive 'CCDC 2046218'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Cd(BDC)(AZPY)MeCN_1_GPa_MEW 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT029_Cd(BDC)(AZPY)MeCN_1_GPa_MEW 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.411 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT088_Cd(BDC)(AZPY)MeCN_1_GPa_MEW 
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.38 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT084_Cd(BDC)(AZPY)MeCN_1_GPa_MEW 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT232_Cd(BDC)(AZPY)MeCN_1_GPa_MEW 
;
PROBLEM: Hirshfeld Test Diff (M-X)  Cd1      --O4_d     .       15.5 s.u.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle. RIGU restraints were applied. Several of the atoms were still not ideally shaped, however, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT241_Cd(BDC)(AZPY)MeCN_1_GPa_MEW 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cd1 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)MeCN_1_GPa_MEW 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.055 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT910_Cd(BDC)(AZPY)MeCN_1_GPa_MEW 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)MeCN_1_GPa_MEW 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500        275 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 05:28 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)*MeCN
_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                   12.368(2)
_cell_length_b                   14.14(2)
_cell_length_c                   12.444(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.65(2)
_cell_angle_gamma                90
_cell_volume                     1994(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.6630
_cell_measurement_theta_min      4.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.908
_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    1.535
_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
-7 1 -12 0.0950
15 -2 -14 0.0384
-13 1 12 0.0397
8 -2 11 0.1995
-2 -20 0 0.0098
2 20 -2 0.0263

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.051
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.411
_diffrn_reflns_Laue_measured_fraction_max 0.411
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8181
_diffrn_reflns_point_group_measured_fraction_full 0.411
_diffrn_reflns_point_group_measured_fraction_max 0.411
_diffrn_reflns_theta_full        20.812
_diffrn_reflns_theta_max         20.812
_diffrn_reflns_theta_min         4.824
_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 0.411
_diffrn_measured_fraction_theta_max 0.411
_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      -0.0021537000
_diffrn_orient_matrix_UB_12      -0.0499214000
_diffrn_orient_matrix_UB_13      -0.0000603000
_diffrn_orient_matrix_UB_21      -0.0627827000
_diffrn_orient_matrix_UB_22      0.0017070000
_diffrn_orient_matrix_UB_23      -0.0239660000
_diffrn_orient_matrix_UB_31      -0.0010226000
_diffrn_orient_matrix_UB_32      -0.0006933000
_diffrn_orient_matrix_UB_33      -0.0572142000
_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                518
_reflns_number_total             858
_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 1.171.39.43a (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         1.092
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.654
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         858
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.1267
_refine_ls_restrained_S_all      1.450
_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          0.3430
_refine_ls_wR_factor_ref         0.4056
_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 -0.0656(2) 0.0956(7) 0.0668(2) 0.198(7) Uani 1 1 d . U . . .
O4 O 0.050(2) 0.064(4) -0.063(3) 0.118(11) Uani 1 1 d D U . . .
C2' C 0.105(3) 0.035(5) 0.330(3) 0.140(11) Uani 1 1 d G U . . .
H2' H 0.036155 0.006351 0.327544 0.168 Uiso 1 1 calc R U . . .
C3' C 0.208(3) 0.028(5) 0.431(3) 0.144(17) Uani 1 1 d G U . . .
H3' H 0.208768 -0.004622 0.495898 0.172 Uiso 1 1 calc R U . . .
C4' C 0.311(2) 0.070(6) 0.435(3) 0.125(16) Uani 1 1 d G U . . .
C5' C 0.311(3) 0.119(6) 0.338(3) 0.142(17) Uani 1 1 d G U . . .
H5' H 0.379707 0.147387 0.340001 0.170 Uiso 1 1 calc R U . . .
C6' C 0.207(3) 0.126(5) 0.237(3) 0.140(11) Uani 1 1 d G U . . .
H6' H 0.207095 0.158362 0.171647 0.168 Uiso 1 1 calc R U . . .
N1' N 0.105(2) 0.083(5) 0.233(3) 0.140(11) Uani 1 1 d G U . . .
C4 C 0.1322(15) 0.194(3) -0.1272(15) 0.086(12) Uani 1 1 d DG U . . .
C5 C 0.1869(18) 0.140(2) -0.1846(19) 0.079(12) Uani 1 1 d DG U . . .
H5 H 0.184106 0.074271 -0.182647 0.095 Uiso 1 1 calc R U . . .
C6 C 0.2459(15) 0.184(3) -0.2450(15) 0.085(13) Uani 1 1 d DG . . . .
H6 H 0.282514 0.148569 -0.283404 0.102 Uiso 1 1 calc R U . . .
C1 C 0.2501(14) 0.283(3) -0.2480(14) 0.075(13) Uani 1 1 d DG . . . .
C2 C 0.1953(17) 0.336(2) -0.1906(17) 0.082(12) Uani 1 1 d DG . . . .
H2 H 0.198144 0.401850 -0.192557 0.099 Uiso 1 1 calc R U . . .
C3 C 0.1364(14) 0.292(3) -0.1302(15) 0.081(12) Uani 1 1 d DG U . . .
H3 H 0.099735 0.327554 -0.091799 0.097 Uiso 1 1 calc R U . . .
O3 O 0.018(2) 0.193(5) -0.013(2) 0.142(9) Uani 1 1 d D U . . .
N2' N 0.412(3) 0.032(5) 0.563(3) 0.116(12) Uani 1 1 d D U . . .
N2" N 0.473(3) 0.079(3) 0.571(2) 0.149(15) Uani 1 1 d D U . . .
C4" C 0.557(3) 0.076(6) 0.699(2) 0.13(3) Uani 1 1 d DG U . . .
C3" C 0.565(3) 0.031(5) 0.801(3) 0.14(3) Uani 1 1 d G U . . .
H3" H 0.501571 -0.004096 0.801198 0.163 Uiso 1 1 calc R U . . .
C2" C 0.667(3) 0.039(5) 0.903(3) 0.13(3) Uani 1 1 d G U . . .
H2" H 0.672298 0.008694 0.971187 0.154 Uiso 1 1 calc R U . . .
N1" N 0.762(2) 0.092(5) 0.903(2) 0.12(3) Uani 1 1 d G U . . .
C6" C 0.754(3) 0.137(5) 0.801(3) 0.12(3) Uani 1 1 d G U . . .
H6" H 0.817816 0.172103 0.800687 0.150 Uiso 1 1 calc R U . . .
C5" C 0.652(3) 0.129(6) 0.699(3) 0.13(3) Uani 1 1 d G U . . .
H5" H 0.647091 0.159315 0.630696 0.156 Uiso 1 1 calc R U . . .
C7 C 0.314(5) 0.325(3) -0.301(5) 0.108(15) Uani 1 1 d D . . . .
O2 O 0.362(2) 0.277(5) -0.357(2) 0.104(9) Uani 1 1 d D U . . .
C8 C 0.077(4) 0.147(3) -0.052(4) 0.124(12) Uani 1 1 d D U . . .
O1 O 0.314(3) 0.416(4) -0.313(3) 0.102(10) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.59(3) . ?
Cd1 O4 2.26(5) 3 ?
Cd1 N1' 2.29(2) . ?
Cd1 O3 2.18(5) . ?
Cd1 N1" 2.29(2) 1_454 ?
Cd1 O2 2.37(5) 4_566 ?
Cd1 O1 2.51(2) 4_566 ?
O4 C8 1.22(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' 1.67(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 1.51(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C1 1.3900 . ?
C1 C2 1.3900 . ?
C1 C7 1.36(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
O3 C8 1.22(3) . ?
N2' N2" 0.98(2) . ?
N2" C4" 1.51(2) . ?
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 1.29(4) . ?
C7 O1 1.29(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O4 74.8(13) 3 . ?
O4 Cd1 N1' 84(2) 3 . ?
O4 Cd1 N1" 91(9) 3 1_454 ?
O4 Cd1 O2 144.6(14) 3 4_566 ?
O4 Cd1 O1 91.5(15) 3 4_566 ?
N1' Cd1 O4 90.7(12) . . ?
N1' Cd1 O2 93.1(17) . 4_566 ?
N1' Cd1 O1 90.5(14) . 4_566 ?
O3 Cd1 O4 123.7(17) . 3 ?
O3 Cd1 O4 49.1(18) . . ?
O3 Cd1 N1' 91.4(14) . . ?
O3 Cd1 N1" 93(5) . 1_454 ?
O3 Cd1 O2 92(2) . 4_566 ?
O3 Cd1 O1 144.7(18) . 4_566 ?
N1" Cd1 O4 89(7) 1_454 . ?
N1" Cd1 N1' 174(8) 1_454 . ?
N1" Cd1 O2 91(10) 1_454 4_566 ?
N1" Cd1 O1 88(6) 1_454 4_566 ?
O2 Cd1 O4 140.6(17) 4_566 . ?
O2 Cd1 O1 53.2(19) 4_566 4_566 ?
O1 Cd1 O4 166.1(17) 4_566 . ?
Cd1 O4 Cd1 105.2(13) 3 . ?
C8 O4 Cd1 88(2) . . ?
C8 O4 Cd1 160(3) . 3 ?
C3' C2' H2' 120.0 . . ?
C3' C2' N1' 120.0 . . ?
N1' C2' H2' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' N2' 102(3) . . ?
C5' C4' N2' 137(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 120.3(19) . . ?
C6' N1' Cd1 119.7(19) . . ?
C6' N1' C2' 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 120.7(8) . . ?
C3 C4 C8 119.0(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C1 C6 H6 120.0 . . ?
C2 C1 C6 120.0 . . ?
C7 C1 C6 119.6(8) . . ?
C7 C1 C2 120.2(9) . . ?
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 109(4) . . ?
N2" N2' C4' 97(5) . . ?
N2' N2" C4" 105(4) . . ?
C3" C4" N2" 138(3) . . ?
C3" C4" C5" 120.0 . . ?
C5" C4" N2" 102(3) . . ?
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 119.8(19) . 1_656 ?
C2" N1" C6" 120.0 . . ?
C6" N1" Cd1 120.1(18) . 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 . . ?
O2 C7 C1 121(2) . . ?
O1 C7 C1 122(2) . . ?
O1 C7 O2 116(4) . . ?
C7 O2 Cd1 98(3) . 4_665 ?
O4 C8 C4 122(2) . . ?
O4 C8 O3 112(4) . . ?
O3 C8 C4 121(2) . . ?
C7 O1 Cd1 92(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 -167(4) . . . . ?
Cd1 O4 C8 C4 60(13) 3 . . . ?
Cd1 O4 C8 O3 -14(5) . . . . ?
Cd1 O4 C8 O3 -146(6) 3 . . . ?
Cd1 O3 C8 O4 17(6) . . . . ?
Cd1 O3 C8 C4 171(3) . . . . ?
Cd1 N1" C6" C5" 176(3) 1_656 . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C2' C3' C4' N2' -173(5) . . . . ?
C3' C2' N1' Cd1 -180(4) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C3' C4' N2' N2" -162(4) . . . . ?
C4' C5' C6' N1' 0.0 . . . . ?
C4' N2' N2" C4" 163(3) . . . . ?
C5' C4' N2' N2" 26(8) . . . . ?
C5' C6' N1' Cd1 180(3) . . . . ?
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 -20(6) . . . . ?
C5 C4 C8 O3 -172(3) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C6 C1 C7 176(4) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C7 O2 6(7) . . . . ?
C6 C1 C7 O1 175(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C7 O2 Cd1 175(5) . . . 4_665 ?
C1 C7 O1 Cd1 -174(5) . . . 4_665 ?
C2 C1 C7 O2 -178(4) . . . . ?
C2 C1 C7 O1 -9(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C8 O4 165(4) . . . . ?
C3 C4 C8 O3 14(6) . . . . ?
N2' C4' C5' C6' 170(7) . . . . ?
N2' N2" C4" C3" -5(8) . . . . ?
N2' N2" C4" C5" 168(5) . . . . ?
N2" C4" C3" C2" 172(6) . . . . ?
N2" C4" C5" C6" -175(4) . . . . ?
C4" C3" C2" N1" 0.0 . . . . ?
C3" C4" C5" C6" 0.0 . . . . ?
C3" C2" N1" Cd1 -176(3) . . . 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 -176(4) . . . . ?
O2 C7 O1 Cd1 -5(6) . . . 4_665 ?
C8 C4 C5 C6 -174(3) . . . . ?
C8 C4 C3 C2 174(3) . . . . ?
O1 C7 O2 Cd1 5(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 -0.622 0.500 237.4 51.4 ?
2 0.500 -0.255 0.000 237.4 51.4 ?

_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)MeCN_0_88_GPa_MEW
_database_code_depnum_ccdc_archive 'CCDC 2046220'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Cd(BDC)(AZPY)MeCN_0_88_GPa_MEW 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT029_Cd(BDC)(AZPY)MeCN_0_88_GPa_MEW 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.439 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT088_Cd(BDC)(AZPY)MeCN_0_88_GPa_MEW 
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.31 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_RINTA01_Cd(BDC)(AZPY)MeCN_0_88_GPa_MEW 
;
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)MeCN_0_88_GPa_MEW 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.186 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT084_Cd(BDC)(AZPY)MeCN_0_88_GPa_MEW 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT241_Cd(BDC)(AZPY)MeCN_0_88_GPa_MEW 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cd1 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)MeCN_0_88_GPa_MEW 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05438 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT910_Cd(BDC)(AZPY)MeCN_0_88_GPa_MEW 
;
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)MeCN_0_88_GPa_MEW 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.454        242 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 05:28 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)*MeCN
_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                   12.372(3)
_cell_length_b                   14.15(3)
_cell_length_c                   12.433(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.58(3)
_cell_angle_gamma                90
_cell_volume                     1995(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.5790
_cell_measurement_theta_min      4.1720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.871
_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    1.534
_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
-16 -1 13 0.0534
16 1 -13 0.0116
-1 0 18 0.1096
-1 20 -2 0.0214
0 2 -17 0.1458
1 -20 2 0.0312

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.051
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1862
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_Laue_measured_fraction_full 0.439
_diffrn_reflns_Laue_measured_fraction_max 0.439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5526
_diffrn_reflns_point_group_measured_fraction_full 0.439
_diffrn_reflns_point_group_measured_fraction_max 0.439
_diffrn_reflns_theta_full        18.843
_diffrn_reflns_theta_max         18.843
_diffrn_reflns_theta_min         4.184
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.439
_diffrn_measured_fraction_theta_max 0.439
_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  19.40   0.85   32.00   0.00 -30.00   0.00    --    64
  2  φ    140.00 199.50   0.85   32.00   0.00 -30.00   0.00    --    70
  3  φ    160.00 216.95   0.85   32.00   0.00  30.00   0.00    --    67
  4  φ    -20.00  34.40   0.85   32.00   0.00  30.00   0.00    --    64
  5  ω      4.40  23.95   0.85   32.00    --   30.00  39.46 -16.00   23
  6  ω      4.40  23.95   0.85   32.00    --   30.00  39.46 164.00   23
  7  ω    -50.00   9.50   0.85   32.00    --  -30.00  39.46 167.10   70
  8  ω    -50.00   9.50   0.85   32.00    --  -30.00  39.46 -12.90   70
  9  ω    -63.00  -8.60   0.85   32.00    --  -30.00  81.40 -33.00   64
 10  ω    -63.00  -8.60   0.85   32.00    --  -30.00  81.40 147.00   64
 11  ω     -3.10  11.35   0.85   32.00    --   30.00  81.40 147.00   17
 12  ω     -3.10  11.35   0.85   32.00    --   30.00  81.40 -33.00   17
 13  ω    -34.00 -18.70   0.85   32.00    --   30.00 134.60 -60.00   18
 14  ω    -34.00 -18.70   0.85   32.00    --   30.00 134.60 120.00   18
 15  ω    -90.00 -36.45   0.85   32.00    --  -30.00 134.60 120.00   63
 16  ω    -90.00 -36.45   0.85   32.00    --  -30.00 134.60 -60.00   63
;
_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      0.0017839000
_diffrn_orient_matrix_UB_12      -0.0499996000
_diffrn_orient_matrix_UB_13      0.0023758000
_diffrn_orient_matrix_UB_21      0.0625761000
_diffrn_orient_matrix_UB_22      0.0014961000
_diffrn_orient_matrix_UB_23      0.0238868000
_diffrn_orient_matrix_UB_31      0.0010408000
_diffrn_orient_matrix_UB_32      0.0014708000
_diffrn_orient_matrix_UB_33      0.0574693000
_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                366
_reflns_number_total             689
_reflns_special_details          
;
Data were collected at room temperature and pressure of 0.88(2) GPa (880000 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         0.881
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         689
_refine_ls_number_restraints     551
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.1125
_refine_ls_restrained_S_all      0.946
_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          0.2923
_refine_ls_wR_factor_ref         0.3577
_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 -0.0660(2) 0.0927(8) 0.0661(3) 0.209(9) Uani 1 1 d . U . . .
O4 O 0.055(2) 0.071(6) -0.052(2) 0.142(14) Uani 1 1 d D U . . .
C2' C 0.109(2) 0.012(5) 0.331(3) 0.113(15) Uani 1 1 d G U . . .
H2' H 0.043069 -0.022070 0.326698 0.136 Uiso 1 1 calc R U . . .
C3' C 0.211(3) 0.011(5) 0.434(3) 0.127(15) Uani 1 1 d G U . . .
H3' H 0.212933 -0.024329 0.498286 0.153 Uiso 1 1 calc R U . . .
C4' C 0.309(3) 0.062(5) 0.441(3) 0.129(14) Uani 1 1 d G U . . .
C5' C 0.306(3) 0.114(5) 0.345(3) 0.125(15) Uani 1 1 d G U . . .
H5' H 0.372293 0.148110 0.350023 0.150 Uiso 1 1 calc R U . . .
C6' C 0.205(3) 0.115(5) 0.243(3) 0.119(15) Uani 1 1 d G U . . .
H6' H 0.202431 0.150370 0.178434 0.143 Uiso 1 1 calc R U . . .
N1' N 0.106(2) 0.064(5) 0.236(2) 0.107(15) Uani 1 1 d G U . . .
C4 C 0.1320(12) 0.205(3) -0.1280(12) 0.108(13) Uani 1 1 d G U . . .
C5 C 0.1874(17) 0.151(3) -0.1850(17) 0.103(13) Uani 1 1 d DG U . . .
H5 H 0.184591 0.085685 -0.183018 0.123 Uiso 1 1 calc R U . . .
C6 C 0.2469(15) 0.196(3) -0.2448(16) 0.099(13) Uani 1 1 d DG U . . .
H6 H 0.283954 0.160089 -0.282881 0.119 Uiso 1 1 calc R U . . .
C1 C 0.2510(13) 0.294(3) -0.2477(14) 0.101(12) Uani 1 1 d G U . . .
C2 C 0.1957(18) 0.347(3) -0.1908(19) 0.100(12) Uani 1 1 d DG U . . .
H2 H 0.198434 0.413126 -0.192689 0.120 Uiso 1 1 calc R U . . .
C3 C 0.1361(15) 0.303(3) -0.1309(16) 0.107(13) Uani 1 1 d DG U . . .
H3 H 0.099071 0.338724 -0.092825 0.128 Uiso 1 1 calc R U . . .
O3 O 0.017(2) 0.201(6) -0.007(2) 0.142(14) Uani 1 1 d D U . . .
N2' N 0.435(5) 0.084(4) 0.527(4) 0.137(15) Uani 1 1 d . U . . .
N2" N 0.426(5) 0.046(8) 0.600(4) 0.137(15) Uani 1 1 d . U . . .
C4" C 0.559(3) 0.055(5) 0.696(3) 0.136(15) Uani 1 1 d G U . . .
C3" C 0.569(3) 0.004(5) 0.795(3) 0.137(16) Uani 1 1 d G U . . .
H3" H 0.506738 -0.033469 0.793085 0.165 Uiso 1 1 calc R U . . .
C2" C 0.673(3) 0.008(5) 0.896(3) 0.131(16) Uani 1 1 d G U . . .
H2" H 0.679142 -0.026433 0.961858 0.157 Uiso 1 1 calc R U . . .
N1" N 0.766(3) 0.064(5) 0.898(3) 0.128(16) Uani 1 1 d G U . . .
C6" C 0.756(3) 0.115(5) 0.800(3) 0.136(16) Uani 1 1 d G U . . .
H6" H 0.818687 0.152679 0.801293 0.163 Uiso 1 1 calc R U . . .
C5" C 0.653(3) 0.111(5) 0.699(3) 0.134(16) Uani 1 1 d G U . . .
H5" H 0.646283 0.145644 0.632519 0.161 Uiso 1 1 calc R U . . .
C7 C 0.312(4) 0.340(4) -0.309(4) 0.113(13) Uani 1 1 d D U . . .
O2 O 0.359(2) 0.290(5) -0.358(2) 0.127(14) Uani 1 1 d D U . . .
C8 C 0.075(3) 0.163(5) -0.068(3) 0.131(13) Uani 1 1 d D U . . .
O1 O 0.317(2) 0.427(5) -0.312(2) 0.119(13) 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 2.32(8) 3 ?
Cd1 O4 2.50(4) . ?
Cd1 N1' 2.35(2) . ?
Cd1 O3 2.23(6) . ?
Cd1 N1" 2.32(6) 1_454 ?
Cd1 C7 2.73(7) 4_566 ?
Cd1 O2 2.27(6) 4_566 ?
Cd1 O1 2.49(3) 4_566 ?
O4 C8 1.36(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' 1.53(6) . ?
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(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C1 1.3900 . ?
C1 C2 1.3900 . ?
C1 C7 1.43(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
O3 C8 1.36(4) . ?
N2' N2" 1.10(11) . ?
N2" C4" 1.61(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 1.22(5) . ?
C7 O1 1.23(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 76(2) 3 . ?
O4 Cd1 N1' 80.8(17) 3 . ?
O4 Cd1 C7 167(2) . 4_566 ?
O4 Cd1 C7 116.9(14) 3 4_566 ?
O4 Cd1 O1 90.1(18) 3 4_566 ?
N1' Cd1 O4 88.0(11) . . ?
N1' Cd1 C7 93.3(12) . 4_566 ?
N1' Cd1 O1 88.4(11) . 4_566 ?
O3 Cd1 O4 127.2(17) . 3 ?
O3 Cd1 O4 51(3) . . ?
O3 Cd1 N1' 94.8(15) . . ?
O3 Cd1 N1" 98(6) . 1_454 ?
O3 Cd1 C7 116(2) . 4_566 ?
O3 Cd1 O2 90(3) . 4_566 ?
O3 Cd1 O1 143(2) . 4_566 ?
N1" Cd1 O4 89(8) 1_454 . ?
N1" Cd1 O4 79(8) 1_454 3 ?
N1" Cd1 N1' 160(8) 1_454 . ?
N1" Cd1 C7 94(8) 1_454 4_566 ?
N1" Cd1 O1 90(7) 1_454 4_566 ?
O2 Cd1 O4 140(3) 4_566 . ?
O2 Cd1 O4 143.2(18) 4_566 3 ?
O2 Cd1 N1' 97.2(14) 4_566 . ?
O2 Cd1 N1" 98(9) 4_566 1_454 ?
O2 Cd1 C7 26.3(13) 4_566 4_566 ?
O2 Cd1 O1 53(2) 4_566 4_566 ?
O1 Cd1 O4 166(3) 4_566 . ?
O1 Cd1 C7 26.7(10) 4_566 4_566 ?
Cd1 O4 Cd1 104(2) 3 . ?
C8 O4 Cd1 157(3) . 3 ?
C8 O4 Cd1 99(4) . . ?
C3' C2' H2' 120.0 . . ?
C3' C2' N1' 120.0 . . ?
N1' C2' H2' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' N2' 141(4) . . ?
C5' C4' N2' 99(4) . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' C4' 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 124.3(19) . . ?
C6' N1' Cd1 115(2) . . ?
C6' N1' C2' 120.0 . . ?
C5 C4 C3 120.0 . . ?
C8 C4 C5 120.9(10) . . ?
C8 C4 C3 119.1(10) . . ?
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 C2 120.0 . . ?
C6 C1 C7 120.2(9) . . ?
C2 C1 C7 119.8(9) . . ?
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 112(5) . . ?
N2" N2' C4' 94(7) . . ?
N2' N2" C4" 99(8) . . ?
C3" C4" N2" 108(4) . . ?
C3" C4" C5" 120.0 . . ?
C5" C4" N2" 131(4) . . ?
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 124(2) . 1_656 ?
C2" N1" C6" 120.0 . . ?
C6" N1" Cd1 116(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 173.2(18) . 4_665 ?
O2 C7 Cd1 55(4) . 4_665 ?
O2 C7 C1 118(4) . . ?
O2 C7 O1 121(7) . . ?
O1 C7 Cd1 66(4) . 4_665 ?
O1 C7 C1 121(4) . . ?
C7 O2 Cd1 98(5) . 4_665 ?
O4 C8 C4 132(3) . . ?
O3 C8 O4 98(6) . . ?
O3 C8 C4 130(5) . . ?
C7 O1 Cd1 88(4) . 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 -178(2) . . . . ?
Cd1 O4 C8 C4 3(7) 3 . . . ?
Cd1 O4 C8 O3 1.0(19) . . . . ?
Cd1 O4 C8 O3 -178(4) 3 . . . ?
Cd1 O3 C8 O4 -1(2) . . . . ?
Cd1 O3 C8 C4 177.4(19) . . . . ?
Cd1 N1" C6" C5" -173(3) 1_656 . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C2' C3' C4' N2' 179(6) . . . . ?
C3' C2' N1' Cd1 -171(3) . . . . ?
C3' C2' N1' C6' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C3' C4' N2' N2" -4(7) . . . . ?
C4' C5' C6' N1' 0.0 . . . . ?
C4' N2' N2" C4" 175(5) . . . . ?
C5' C4' N2' N2" 175(5) . . . . ?
C5' C6' N1' Cd1 171(3) . . . . ?
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 -2(3) . . . . ?
C5 C4 C8 O3 180(2) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C6 C1 C7 -179.8(17) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C7 O2 0(3) . . . . ?
C6 C1 C7 O1 -179(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C7 O2 Cd1 179.9(19) . . . 4_665 ?
C1 C7 O1 Cd1 180(2) . . . 4_665 ?
C2 C1 C7 O2 -180(2) . . . . ?
C2 C1 C7 O1 1(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C8 O4 179(2) . . . . ?
C3 C4 C8 O3 1(3) . . . . ?
N2' C4' C5' C6' -180(4) . . . . ?
N2' N2" C4" C3" -175(5) . . . . ?
N2' N2" C4" C5" 12(9) . . . . ?
N2" C4" C3" C2" -174(5) . . . . ?
N2" C4" C5" C6" 172(6) . . . . ?
C4" C3" C2" N1" 0.0 . . . . ?
C3" C4" C5" C6" 0.0 . . . . ?
C3" C2" N1" Cd1 172(3) . . . 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 179.8(17) . . . . ?
O2 C7 O1 Cd1 1(3) . . . 4_665 ?
C8 C4 C5 C6 -179.1(15) . . . . ?
C8 C4 C3 C2 179.1(15) . . . . ?
O1 C7 O2 Cd1 -1(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 -0.912 0.500 242.2 47.6 ?
2 0.500 -0.469 0.000 242.2 47.6 ?

_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)MeCN_0_5_GPa_MEW
_database_code_depnum_ccdc_archive 'CCDC 2046217'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Polrolniczak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Cd(BDC)(AZPY)MeCN_0_5_GPa_MEW 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT029_Cd(BDC)(AZPY)MeCN_0_5_GPa_MEW 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.384 Why?
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT088_Cd(BDC)(AZPY)MeCN_0_5_GPa_MEW 
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.29 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_RINTA01_Cd(BDC)(AZPY)MeCN_0_5_GPa_MEW 
;
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)MeCN_0_5_GPa_MEW 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.201 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT234_Cd(BDC)(AZPY)MeCN_0_5_GPa_MEW 
;
PROBLEM: Large Hirshfeld Difference Cd1      --O2       .       0.28 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle. RIGU restraints were applied. Several of the atoms were still not ideally shaped, however, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT250_Cd(BDC)(AZPY)MeCN_0_5_GPa_MEW 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.2 Note
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_PLAT315_Cd(BDC)(AZPY)MeCN_0_5_GPa_MEW 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C9 Check
RESPONSE: This atom belongs to a solvent molecule which is acetonitrile and it shouldn't be connected with any hydrogen. 
;
_vrf_PLAT342_Cd(BDC)(AZPY)MeCN_0_5_GPa_MEW 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0525 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)MeCN_0_5_GPa_MEW 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.509         70 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 05:28 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)*MeCN
_chemical_formula_moiety         'C18 H12 Cd N4 O4, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C20 H15 Cd N5 O4'
_chemical_formula_weight         501.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   13.6209(16)
_cell_length_b                   20.750(2)
_cell_length_c                   14.33(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4049(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9220
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.943
_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    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 29 3 0.0164
19 4 -3 0.1648
-3 3 -20 0.0377
3 -4 20 0.0361
1 -29 -3 0.0433
-19 -3 3 0.1623
-4 28 3 0.0093

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.051
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2013
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.384
_diffrn_reflns_Laue_measured_fraction_max 0.384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7254
_diffrn_reflns_point_group_measured_fraction_full 0.384
_diffrn_reflns_point_group_measured_fraction_max 0.384
_diffrn_reflns_theta_full        21.227
_diffrn_reflns_theta_max         21.227
_diffrn_reflns_theta_min         3.579
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.384
_diffrn_measured_fraction_theta_max 0.384
_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  19.40   0.85   25.00   0.00 -30.00   0.00    --    64
  2  φ    140.00 199.50   0.85   25.00   0.00 -30.00   0.00    --    70
  3  φ    160.00 216.95   0.85   25.00   0.00  30.00   0.00    --    67
  4  φ    -20.00  34.40   0.85   25.00   0.00  30.00   0.00    --    64
  5  ω      4.40  23.95   0.85   25.00    --   30.00  39.46 -16.00   23
  6  ω      4.40  23.95   0.85   25.00    --   30.00  39.46 164.00   23
  7  ω    -50.00   9.50   0.85   25.00    --  -30.00  39.46 167.10   70
  8  ω    -50.00   9.50   0.85   25.00    --  -30.00  39.46 -12.90   70
  9  ω    -63.00  -8.60   0.85   25.00    --  -30.00  81.40 -33.00   64
 10  ω    -63.00  -8.60   0.85   25.00    --  -30.00  81.40 147.00   64
 11  ω     -3.10  11.35   0.85   25.00    --   30.00  81.40 147.00   17
 12  ω     -3.10  11.35   0.85   25.00    --   30.00  81.40 -33.00   17
 13  ω    -34.00 -18.70   0.85   25.00    --   30.00 134.60 -60.00   18
 14  ω    -34.00 -18.70   0.85   25.00    --   30.00 134.60 120.00   18
 15  ω    -90.00 -36.45   0.85   25.00    --  -30.00 134.60 120.00   63
 16  ω    -90.00 -36.45   0.85   25.00    --  -30.00 134.60 -60.00   63
;
_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      -0.0002950000
_diffrn_orient_matrix_UB_12      -0.0006183000
_diffrn_orient_matrix_UB_13      0.0496068000
_diffrn_orient_matrix_UB_21      0.0431159000
_diffrn_orient_matrix_UB_22      -0.0192830000
_diffrn_orient_matrix_UB_23      -0.0002821000
_diffrn_orient_matrix_UB_31      0.0292831000
_diffrn_orient_matrix_UB_32      0.0282598000
_diffrn_orient_matrix_UB_33      0.0008406000
_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                265
_reflns_number_total             457
_reflns_special_details          
;
Data were collected at room temperature and pressure of 0.50(2) GPa (500000 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         0.586
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         457
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      0.823
_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)+(0.1424P)²+102.3495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2531
_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
C6 C 0.000000 0.2563(11) 0.312(4) 0.12(2) Uani 1 2 d DS TU P . .
H6 H 0.000000 0.219118 0.347878 0.149 Uiso 1 2 calc R U P . .
O2 O 0.000000 0.1378(11) 0.224(6) 0.14(2) Uani 1 2 d DS T P . .
Cd1 Cd 0.000000 0.06649(14) 0.0946(8) 0.157(9) Uani 1 2 d S T P . .
C7 C 0.000000 0.189(2) 0.171(4) 0.14(2) Uani 1 2 d DS T P . .
O1 O 0.000000 0.1815(12) 0.080(5) 0.14(2) Uani 1 2 d DS T P . .
N1' N 0.1688(12) 0.0660(11) 0.083(4) 0.14(3) Uani 1 1 d G U . . .
C6' C 0.2221(16) 0.0239(13) 0.139(4) 0.17(3) Uani 1 1 d G U . . .
H6' H 0.189458 -0.004557 0.178705 0.204 Uiso 1 1 calc R U . . .
C5' C 0.3241(16) 0.0241(14) 0.136(4) 0.18(3) Uani 1 1 d G U . . .
H5' H 0.359689 -0.004112 0.173335 0.212 Uiso 1 1 calc R U . . .
C4' C 0.3728(12) 0.0666(14) 0.077(4) 0.16(3) Uani 1 1 d G U . . .
C3' C 0.3195(19) 0.1088(15) 0.021(4) 0.18(3) Uani 1 1 d G U . . .
H3' H 0.352144 0.137178 -0.018340 0.214 Uiso 1 1 calc R U . . .
C2' C 0.2175(19) 0.1085(13) 0.024(4) 0.17(3) Uani 1 1 d G U . . .
H2' H 0.181912 0.136734 -0.012972 0.208 Uiso 1 1 calc R U . . .
C1 C 0.000000 0.2518(11) 0.216(4) 0.13(2) Uani 1 2 d DS TU P . .
C2 C 0.000000 0.3072(12) 0.162(4) 0.13(2) Uani 1 2 d DS TU P . .
H2 H 0.000000 0.304312 0.097379 0.153 Uiso 1 2 calc R U P . .
C3 C 0.000000 0.3666(10) 0.205(3) 0.12(2) Uani 1 2 d DS TU P . .
H3 H 0.000000 0.403858 0.168740 0.147 Uiso 1 2 calc R U P . .
C5 C 0.000000 0.3159(12) 0.354(4) 0.13(2) Uani 1 2 d DS TU P . .
H5 H 0.000000 0.318889 0.418914 0.153 Uiso 1 2 calc R U P . .
C4 C 0.000000 0.3710(11) 0.301(3) 0.13(2) Uani 1 2 d DS TU P . .
N2' N 0.484(7) 0.042(2) 0.063(10) 0.14(4) Uani 0.5 1 d . U P A -1
N2" N 0.475(3) 0.094(3) 0.060(12) 0.15(4) Uani 0.5 1 d . U P A -1
C8 C 0.000000 0.4357(15) 0.347(4) 0.16(2) Uani 1 2 d DS T P . .
O4 O 0.000000 0.4441(14) 0.430(4) 0.16(2) Uani 1 2 d DS T P . .
O3 O 0.000000 0.4866(11) 0.307(5) 0.16(2) Uani 1 2 d DS T P . .
C10 C 0.250000 0.366(3) 0.250000 0.24(8) Uani 1 2 d S TU P . .
H10A H 0.316160 0.381797 0.244112 0.365 Uiso 0.5 1 calc R U P B -1
H10B H 0.222283 0.381797 0.307415 0.365 Uiso 0.5 1 calc R U P B -1
H10C H 0.211557 0.381797 0.198473 0.365 Uiso 0.5 1 calc R U P B -1
N3 N 0.250000 0.234(4) 0.250000 0.30(8) Uani 1 2 d S TU P . .
C9 C 0.250000 0.278(6) 0.250000 0.28(8) Uani 1 2 d S TU P . .


_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
C6 H6 0.9300 . ?
C6 C1 1.38(2) . ?
C6 C5 1.377(19) . ?
O2 Cd1 2.37(7) . ?
O2 C7 1.31(5) . ?
Cd1 O1 2.40(3) . ?
Cd1 N1' 2.305(17) 11 ?
Cd1 N1' 2.305(17) . ?
Cd1 O4 2.56(3) 10_556 ?
Cd1 O4 2.37(5) 2_554 ?
Cd1 O3 2.17(5) 10_556 ?
C7 O1 1.31(5) . ?
C7 C1 1.45(6) . ?
N1' C6' 1.3900 . ?
N1' C2' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' C5' 1.3900 . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.61(9) . ?
C4' N2" 1.52(6) . ?
C3' H3' 0.9300 . ?
C3' C2' 1.3900 . ?
C2' H2' 0.9300 . ?
C1 C2 1.382(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(19) . ?
C4 C8 1.50(2) . ?
C8 O4 1.20(3) . ?
C8 O3 1.20(2) . ?
C10 H10A 1.2620 . ?
C10 H10B 1.2620 . ?
C10 H10C 1.2620 . ?
C10 C9 1.84(12) . ?
N3 C9 0.91(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C6 H6 120.0 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C1 120.1(9) . . ?
C7 O2 Cd1 93(4) . . ?
O2 Cd1 O1 56(2) . . ?
O2 Cd1 O4 137(2) . 10_556 ?
O2 Cd1 O4 146.7(16) . 2_554 ?
O1 Cd1 O4 167(2) . 10_556 ?
N1' Cd1 O2 93.3(11) 11 . ?
N1' Cd1 O2 93.3(11) . . ?
N1' Cd1 O1 89.9(6) 11 . ?
N1' Cd1 O1 89.9(6) . . ?
N1' Cd1 N1' 172(3) 11 . ?
N1' Cd1 O4 89.2(6) . 10_556 ?
N1' Cd1 O4 86.0(14) . 2_554 ?
N1' Cd1 O4 89.2(6) 11 10_556 ?
N1' Cd1 O4 86.0(14) 11 2_554 ?
O4 Cd1 O1 90(2) 2_554 . ?
O4 Cd1 O4 76.8(14) 2_554 10_556 ?
O3 Cd1 O2 88(2) 10_556 . ?
O3 Cd1 O1 145(2) 10_556 . ?
O3 Cd1 N1' 92.4(10) 10_556 . ?
O3 Cd1 N1' 92.4(10) 10_556 11 ?
O3 Cd1 O4 125.0(17) 10_556 2_554 ?
O3 Cd1 O4 48.2(16) 10_556 10_556 ?
O2 C7 O1 118(5) . . ?
O2 C7 C1 119(5) . . ?
O1 C7 C1 123(4) . . ?
C7 O1 Cd1 92(3) . . ?
C6' N1' Cd1 118.9(16) . . ?
C6' N1' C2' 120.0 . . ?
C2' N1' Cd1 121.1(16) . . ?
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' 109(4) . . ?
C5' C4' N2" 140(5) . . ?
C3' C4' N2' 128(5) . . ?
C3' C4' N2" 99(5) . . ?
N2" C4' N2' 41(3) . . ?
C4' C3' H3' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
N1' C2' H2' 120.0 . . ?
C3' C2' N1' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C6 C1 C7 120(3) . . ?
C6 C1 C2 119.8(9) . . ?
C2 C1 C7 120(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(9) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(9) . . ?
C4 C3 H3 120.0 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.9(9) . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 C8 120.1(12) . . ?
C5 C4 C8 119.8(12) . . ?
O4 C8 C4 125(3) . . ?
O3 C8 C4 125(3) . . ?
O3 C8 O4 110(5) . . ?
Cd1 O4 Cd1 103.2(14) 2 10_566 ?
C8 O4 Cd1 166(3) . 2 ?
C8 O4 Cd1 90(3) . 10_566 ?
C8 O3 Cd1 111(4) . 10_566 ?
H10A C10 H10B 78.0 . . ?
H10A C10 H10C 78.0 . . ?
H10B C10 H10C 78.0 . . ?
C9 C10 H10A 133.4 . . ?
C9 C10 H10B 133.4 . . ?
C9 C10 H10C 133.4 . . ?
N3 C9 C10 180.000(12) . . ?

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
C6 C1 C2 C3 0.000(8) . . . . ?
C6 C5 C4 C3 0.000(5) . . . . ?
C6 C5 C4 C8 180.000(6) . . . . ?
O2 C7 O1 Cd1 0.000(4) . . . . ?
O2 C7 C1 C6 0.000(7) . . . . ?
O2 C7 C1 C2 180.000(7) . . . . ?
Cd1 O2 C7 O1 0.000(3) . . . . ?
Cd1 O2 C7 C1 180.000(5) . . . . ?
Cd1 N1' C6' C5' -178(2) . . . . ?
Cd1 N1' C2' C3' 178(2) . . . . ?
C7 C1 C2 C3 180.000(5) . . . . ?
O1 C7 C1 C6 180.000(8) . . . . ?
O1 C7 C1 C2 0.000(6) . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' N1' C2' C3' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -162(5) . . . . ?
C6' C5' C4' N2" 165(7) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C4' C3' C2' N1' 0.0 . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
C1 C6 C5 C4 0.000(6) . . . . ?
C1 C7 O1 Cd1 180.000(6) . . . . ?
C1 C2 C3 C4 0.000(7) . . . . ?
C2 C3 C4 C5 0.000(6) . . . . ?
C2 C3 C4 C8 180.000(5) . . . . ?
C3 C4 C8 O4 180.000(7) . . . . ?
C3 C4 C8 O3 0.000(14) . . . . ?
C5 C6 C1 C7 180.000(10) . . . . ?
C5 C6 C1 C2 0.000(9) . . . . ?
C5 C4 C8 O4 0.000(11) . . . . ?
C5 C4 C8 O3 180.000(14) . . . . ?
C4 C8 O4 Cd1 180.000(6) . . . 10_566 ?
C4 C8 O4 Cd1 0.00(4) . . . 2 ?
C4 C8 O3 Cd1 180.000(8) . . . 10_566 ?
N2' C4' C3' C2' 159(5) . . . . ?
N2" C4' C3' C2' -171(5) . . . . ?
O4 C8 O3 Cd1 0.000(11) . . . 10_566 ?
O3 C8 O4 Cd1 180.00(4) . . . 2 ?
O3 C8 O4 Cd1 0.000(8) . . . 10_566 ?

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

data_Cd(BDC)(AZPY)MeCN_0_4_GPa_MEW
_database_code_depnum_ccdc_archive 'CCDC 2046219'
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_RINTA01_Cd(BDC)(AZPY)MeCN_0_4_GPa_MEW 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT020_Cd(BDC)(AZPY)MeCN_0_4_GPa_MEW 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.285 Report
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT088_Cd(BDC)(AZPY)MeCN_0_4_GPa_MEW 
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.76 Note
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_THETM01_Cd(BDC)(AZPY)MeCN_0_4_GPa_MEW 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT241_Cd(BDC)(AZPY)MeCN_0_4_GPa_MEW 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cd1 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)MeCN_0_4_GPa_MEW 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05846 Ang.
RESPONSE: The data come from high-pressure studies and are limited by the DAC opening angle.
;
_vrf_PLAT911_Cd(BDC)(AZPY)MeCN_0_4_GPa_MEW 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.558        189 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 05:28 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)*MeCN
_chemical_formula_moiety         'C18 H3 Cd N4 O4, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C20 H6 Cd N5 O4'
_chemical_formula_weight         492.70
_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                   13.659(4)
_cell_length_b                   20.669(7)
_cell_length_c                   14.39(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4063(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2370
_cell_measurement_theta_min      3.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -29 -2 0.0328
-1 26 2 0.0162
-1 3 -20 0.0377
-19 2 2 0.2218
11 23 4 0.0614
0 -5 20 0.0263

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.051
loop_
_exptl_transmission_factor_max
?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2847
_diffrn_reflns_av_unetI/netI     0.1258
_diffrn_reflns_Laue_measured_fraction_full 0.364
_diffrn_reflns_Laue_measured_fraction_max 0.365
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7441
_diffrn_reflns_point_group_measured_fraction_full 0.364
_diffrn_reflns_point_group_measured_fraction_max 0.365
_diffrn_reflns_theta_full        23.349
_diffrn_reflns_theta_max         23.349
_diffrn_reflns_theta_min         3.602
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.364
_diffrn_measured_fraction_theta_max 0.365
_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  19.40   0.85   35.00   0.00 -30.00   0.00    --    64
  2  φ    140.00 199.50   0.85   35.00   0.00 -30.00   0.00    --    70
  3  φ    160.00 216.95   0.85   35.00   0.00  30.00   0.00    --    67
  4  φ    -20.00  34.40   0.85   35.00   0.00  30.00   0.00    --    64
  5  ω      4.40  23.95   0.85   35.00    --   30.00  39.46 -16.00   23
  6  ω      4.40  23.95   0.85   35.00    --   30.00  39.46 164.00   23
  7  ω    -50.00   9.50   0.85   35.00    --  -30.00  39.46 167.10   70
  8  ω    -50.00   9.50   0.85   35.00    --  -30.00  39.46 -12.90   70
  9  ω    -63.00  -8.60   0.85   35.00    --  -30.00  81.40 -33.00   64
 10  ω    -63.00  -8.60   0.85   35.00    --  -30.00  81.40 147.00   64
 11  ω     -3.10  11.35   0.85   35.00    --   30.00  81.40 147.00   17
 12  ω     -3.10  11.35   0.85   35.00    --   30.00  81.40 -33.00   17
 13  ω    -34.00 -18.70   0.85   35.00    --   30.00 134.60 -60.00   18
 14  ω    -34.00 -18.70   0.85   35.00    --   30.00 134.60 120.00   18
 15  ω    -90.00 -36.45   0.85   35.00    --  -30.00 134.60 120.00   63
 16  ω    -90.00 -36.45   0.85   35.00    --  -30.00 134.60 -60.00   63
;
_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      0.0004727000
_diffrn_orient_matrix_UB_12      -0.0017990000
_diffrn_orient_matrix_UB_13      0.0491465000
_diffrn_orient_matrix_UB_21      0.0427508000
_diffrn_orient_matrix_UB_22      -0.0196518000
_diffrn_orient_matrix_UB_23      -0.0017426000
_diffrn_orient_matrix_UB_31      0.0296390000
_diffrn_orient_matrix_UB_32      0.0280502000
_diffrn_orient_matrix_UB_33      0.0022087000
_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                250
_reflns_number_total             566
_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         0.821
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         566
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.2139
_refine_ls_R_factor_gt           0.1000
_refine_ls_restrained_S_all      0.884
_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)+(0.1224P)²+163.5310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.3175
_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
O2 O 0.000000 0.1321(15) 0.241(6) 0.102(17) Uani 1 2 d DS T P . .
Cd1 Cd 0.000000 0.06517(17) 0.0928(8) 0.166(9) Uani 1 2 d S TU P . .
O1 O 0.000000 0.1819(14) 0.085(5) 0.102(17) Uani 1 2 d DS T P . .
C7 C 0.000000 0.1787(19) 0.177(4) 0.102(17) Uani 1 2 d DS T P . .
N1' N 0.1699(11) 0.0635(12) 0.071(3) 0.121(10) Uani 1 1 d G U . . .
C6' C 0.2219(15) 0.0228(12) 0.130(3) 0.121(10) Uani 1 1 d G U . . .
C5' C 0.3236(15) 0.0239(13) 0.130(3) 0.125(15) Uani 1 1 d G U . . .
C4' C 0.3734(11) 0.0656(14) 0.071(4) 0.127(15) Uani 1 1 d G U . . .
C3' C 0.3214(16) 0.1063(14) 0.012(4) 0.140(15) Uani 1 1 d G U . . .
C2' C 0.2197(16) 0.1053(13) 0.012(4) 0.121(10) Uani 1 1 d G U . . .
C1 C 0.000000 0.2461(13) 0.216(4) 0.10(2) Uani 1 2 d DS T P . .
C2 C 0.000000 0.3044(15) 0.160(4) 0.10(2) Uani 1 2 d DS T P . .
H2 H 0.000000 0.301564 0.095983 0.114 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.2507(13) 0.317(4) 0.10(2) Uani 1 2 d DS T P . .
C3 C 0.000000 0.3670(13) 0.205(4) 0.09(2) Uani 1 2 d DS T P . .
H3 H 0.000000 0.404463 0.169240 0.109 Uiso 1 2 calc R U P . .
C5 C 0.000000 0.3134(14) 0.361(4) 0.077(19) Uani 1 2 d DS T P . .
H5 H 0.000000 0.316294 0.425676 0.093 Uiso 1 2 calc R U P . .
C4 C 0.000000 0.3716(13) 0.305(3) 0.09(2) Uani 1 2 d DS T P . .
N2' N 0.475(3) 0.037(3) 0.095(11) 0.109(18) Uani 0.5 1 d . U P A -1
N2" N 0.480(4) 0.090(3) 0.062(10) 0.106(15) Uani 0.5 1 d . U P A -1
C8 C 0.000000 0.4368(17) 0.351(4) 0.13(2) Uani 1 2 d DS T P . .
O4 O 0.000000 0.4397(16) 0.433(4) 0.13(2) Uani 1 2 d DS T P . .
O3 O 0.000000 0.4826(12) 0.303(5) 0.13(2) Uani 1 2 d DS T P . .
N3 N 0.250000 0.240(3) 0.250000 0.23(4) Uani 1 2 d S TU P . .
C9 C 0.250000 0.283(5) 0.250000 0.23(4) Uani 1 2 d S TU P . .
C10 C 0.250000 0.361(4) 0.250000 0.23(4) Uani 1 2 d S TU P . .
H10A H 0.205505 0.376385 0.296600 0.343 Uiso 0.5 1 calc R U P B -1
H10B H 0.229723 0.376385 0.190130 0.343 Uiso 0.5 1 calc R U P B -1
H10C H 0.314772 0.376385 0.263270 0.343 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 Cd1 2.54(7) . ?
O2 C7 1.33(6) . ?
Cd1 O1 2.41(3) . ?
Cd1 C7 2.64(4) . ?
Cd1 N1' 2.341(17) . ?
Cd1 N1' 2.341(17) 11 ?
Cd1 O4 2.31(5) 2_554 ?
Cd1 O4 2.62(3) 10_556 ?
Cd1 O3 2.27(5) 10_556 ?
O1 C7 1.33(6) . ?
C7 C1 1.50(2) . ?
N1' C6' 1.3900 . ?
N1' C2' 1.3900 . ?
C6' C5' 1.3900 . ?
C5' C4' 1.3900 . ?
C4' C3' 1.3900 . ?
C4' N2' 1.54(6) . ?
C4' N2" 1.54(6) . ?
C3' C2' 1.3900 . ?
C1 C2 1.45(2) . ?
C1 C6 1.45(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.44(2) . ?
C6 C5 1.45(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.45(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.45(2) . ?
C4 C8 1.50(2) . ?
N2' N2" 1.34(10) 11_655 ?
C8 O4 1.18(2) . ?
C8 O3 1.17(3) . ?
N3 C9 0.90(12) . ?
C9 C10 1.60(10) . ?
C10 H10A 1.0015 . ?
C10 H10B 1.0015 . ?
C10 H10C 1.0015 . ?

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
C7 O2 Cd1 79(4) . . ?
O2 Cd1 C7 29.6(11) . . ?
O2 Cd1 O4 131.0(19) . 10_556 ?
O1 Cd1 O2 60(2) . . ?
O1 Cd1 C7 30.0(13) . . ?
O1 Cd1 O4 169(2) . 10_556 ?
N1' Cd1 O2 96.8(11) . . ?
N1' Cd1 O2 96.8(11) 11 . ?
N1' Cd1 O1 90.5(7) 11 . ?
N1' Cd1 O1 90.5(7) . . ?
N1' Cd1 C7 94.2(8) . . ?
N1' Cd1 C7 94.2(8) 11 . ?
N1' Cd1 N1' 165(2) . 11 ?
N1' Cd1 O4 88.1(7) . 10_556 ?
N1' Cd1 O4 88.1(7) 11 10_556 ?
O4 Cd1 O2 149.5(16) 2_554 . ?
O4 Cd1 O1 90(2) 2_554 . ?
O4 Cd1 C7 119.9(15) 2_554 . ?
O4 Cd1 C7 160.6(17) 10_556 . ?
O4 Cd1 N1' 82.4(12) 2_554 11 ?
O4 Cd1 N1' 82.4(12) 2_554 . ?
O4 Cd1 O4 79.4(14) 2_554 10_556 ?
O3 Cd1 O2 82(2) 10_556 . ?
O3 Cd1 O1 141(2) 10_556 . ?
O3 Cd1 C7 111(2) 10_556 . ?
O3 Cd1 N1' 94.4(9) 10_556 . ?
O3 Cd1 N1' 94.4(9) 10_556 11 ?
O3 Cd1 O4 128.8(17) 10_556 2_554 ?
O3 Cd1 O4 49.4(14) 10_556 10_556 ?
C7 O1 Cd1 85(2) . . ?
O2 C7 Cd1 71(3) . . ?
O2 C7 O1 136(4) . . ?
O2 C7 C1 114(4) . . ?
O1 C7 Cd1 65(2) . . ?
O1 C7 C1 109(4) . . ?
C1 C7 Cd1 174(4) . . ?
C6' N1' Cd1 115.8(14) . . ?
C6' N1' C2' 120.0 . . ?
C2' N1' Cd1 123.8(14) . . ?
N1' C6' C5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C5' C4' N2' 94(5) . . ?
C5' C4' N2" 136(5) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' N2' 146(5) . . ?
C3' C4' N2" 103(4) . . ?
N2' C4' N2" 45(4) . . ?
C4' C3' C2' 120.0 . . ?
C3' C2' N1' 120.0 . . ?
C2 C1 C7 124(3) . . ?
C6 C1 C7 116(3) . . ?
C6 C1 C2 119.9(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 H2 120.0 . . ?
C5 C6 C1 120.1(8) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(8) . . ?
C4 C3 H3 119.9 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C8 119.5(11) . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 C8 120.5(11) . . ?
N2" N2' C4' 92(6) 11_655 . ?
O4 C8 C4 119(3) . . ?
O3 C8 C4 118(3) . . ?
O3 C8 O4 123(5) . . ?
Cd1 O4 Cd1 100.6(14) 2 10_566 ?
C8 O4 Cd1 174(3) . 2 ?
C8 O4 Cd1 85(3) . 10_566 ?
C8 O3 Cd1 103(4) . 10_566 ?
N3 C9 C10 180.000(14) . . ?
C9 C10 H10A 113.3 . . ?
C9 C10 H10B 113.3 . . ?
C9 C10 H10C 113.3 . . ?
H10A C10 H10B 105.4 . . ?
H10A C10 H10C 105.4 . . ?
H10B C10 H10C 105.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C7 C1 C2 180.000(4) . . . . ?
O2 C7 C1 C6 0.000(6) . . . . ?
Cd1 O2 C7 O1 0.000(5) . . . . ?
Cd1 O2 C7 C1 180.000(5) . . . . ?
Cd1 O1 C7 O2 0.000(7) . . . . ?
Cd1 O1 C7 C1 180.000(4) . . . . ?
Cd1 N1' C6' C5' -173(2) . . . . ?
Cd1 N1' C2' C3' 172(2) . . . . ?
O1 C7 C1 C2 0.000(5) . . . . ?
O1 C7 C1 C6 180.000(6) . . . . ?
C7 C1 C2 C3 180.000(5) . . . . ?
C7 C1 C6 C5 180.000(4) . . . . ?
N1' C6' C5' C4' 0.0 . . . . ?
C6' N1' C2' C3' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' N2' -173(5) . . . . ?
C6' C5' C4' N2" 167(6) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C5' C4' N2' N2" -162(8) . . . 11_655 ?
C4' C3' C2' N1' 0.0 . . . . ?
C3' C4' N2' N2" 29(13) . . . 11_655 ?
C2' N1' C6' C5' 0.0 . . . . ?
C1 C2 C3 C4 0.000(7) . . . . ?
C1 C6 C5 C4 0.000(6) . . . . ?
C2 C1 C6 C5 0.000(7) . . . . ?
C2 C3 C4 C5 0.000(5) . . . . ?
C2 C3 C4 C8 180.000(7) . . . . ?
C6 C1 C2 C3 0.000(8) . . . . ?
C6 C5 C4 C3 0.000(8) . . . . ?
C6 C5 C4 C8 180.000(6) . . . . ?
C3 C4 C8 O4 180.000(8) . . . . ?
C3 C4 C8 O3 0.000(14) . . . . ?
C5 C4 C8 O4 0.000(12) . . . . ?
C5 C4 C8 O3 180.000(15) . . . . ?
C4 C8 O4 Cd1 180.000(5) . . . 10_566 ?
C4 C8 O3 Cd1 180.000(8) . . . 10_566 ?
N2' C4' C3' C2' 168(8) . . . . ?
N2" C4' C3' C2' -170(5) . . . . ?
N2" C4' N2' N2" -1.4(19) . . . 11_655 ?
O4 C8 O3 Cd1 0.000(12) . . . 10_566 ?
O3 C8 O4 Cd1 0.000(8) . . . 10_566 ?

