# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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-mof-1
_database_code_depnum_ccdc_archive 'CCDC 1950444'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 Cd N5 O6, 3(O)'
_chemical_formula_sum            'C20 H21 Cd N5 O9'
_chemical_formula_weight         587.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H21CdN5O9
_chemical_oxdiff_usercomment     18-04-2018
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1657(3)
_cell_length_b                   21.3974(8)
_cell_length_c                   14.5383(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.455(4)
_cell_angle_gamma                90
_cell_volume                     3109.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8473
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.2330
_cell_measurement_theta_min      3.6780
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.939
_diffrn_reflns_theta_min         3.296
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  87.00   1.00    2.50    --   19.00  57.00  30.00   87
  2  ω      0.00  87.00   1.00    2.50    --   19.00  57.00-150.00   87
  3  ω      0.00  87.00   1.00    2.50    --   19.00  57.00 -60.00   87
  4  ω      0.00  87.00   1.00    2.50    --   19.00  57.00 120.00   87
  5  ω    -25.00  59.00   1.00    2.50    --   19.00 -99.00 150.00   84
  6  ω    -25.00  59.00   1.00    2.50    --   19.00 -99.00  60.00   84
  7  ω    -25.00  59.00   1.00    2.50    --   19.00 -99.00 -30.00   84
  8  ω    -25.00  59.00   1.00    2.50    --   19.00 -99.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0253529000
_diffrn_orient_matrix_UB_12      -0.0292828000
_diffrn_orient_matrix_UB_13      -0.0180755000
_diffrn_orient_matrix_UB_21      -0.0002434000
_diffrn_orient_matrix_UB_22      -0.0107784000
_diffrn_orient_matrix_UB_23      0.0460872000
_diffrn_orient_matrix_UB_31      -0.0662868000
_diffrn_orient_matrix_UB_32      0.0112075000
_diffrn_orient_matrix_UB_33      -0.0028859000
_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                4818
_reflns_number_total             7932
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     322
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1552P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O9B)=1-FVAR(1)
 Sof(O9A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C10(H10), C8(H8), C12(H12), C19(H19), C15(H15), C6(H6), C16(H16),
 C18(H18), C5(H5), C2(H2), C3(H3)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.03241(4) 0.39288(2) 0.96571(3) 0.0414(2) Uani 1 1 d . U . . .
O6 O -0.0314(5) 0.18855(19) 0.5743(3) 0.0542(11) Uani 1 1 d . U . . .
O5 O 0.0994(4) 0.4524(2) 0.8917(4) 0.0612(12) Uani 1 1 d . U . . .
O3 O 0.7276(5) 0.3918(2) 0.9789(4) 0.0595(13) Uani 1 1 d . U . . .
O2 O 0.8021(4) 0.4582(2) 0.8881(4) 0.0653(13) Uani 1 1 d . U . . .
O4 O 0.2255(5) 0.3839(2) 0.9738(4) 0.0665(14) Uani 1 1 d . U . . .
N3 N -0.0426(5) 0.3112(2) 0.8613(4) 0.0503(12) Uani 1 1 d . U . . .
N4 N 0.0119(6) 0.1137(2) 0.6821(4) 0.0529(13) Uani 1 1 d . U . . .
H4 H 0.019346 0.103600 0.740064 0.063 Uiso 1 1 calc R U . . .
O1 O 0.4127(6) 0.8025(3) 0.4505(4) 0.0766(14) Uani 1 1 d . U . . .
H1 H 0.478173 0.825378 0.463401 0.115 Uiso 1 1 calc R U . . .
N5 N 0.0285(5) 0.0684(2) 0.6162(3) 0.0497(12) Uani 1 1 d . U . . .
H5A H -0.021534 0.035166 0.623222 0.060 Uiso 1 1 calc R U . . .
H5B H 0.113626 0.056225 0.625495 0.060 Uiso 1 1 calc R U . . .
N2 N 0.3928(6) 0.5861(3) 0.7348(5) 0.0687(16) Uani 1 1 d . U . . .
C20 C -0.0150(6) 0.1720(3) 0.6561(4) 0.0438(12) Uani 1 1 d . U . . .
C17 C -0.0266(6) 0.2175(3) 0.7304(4) 0.0462(13) Uani 1 1 d . U . . .
C11 C 0.3317(6) 0.4588(3) 0.8894(4) 0.0482(13) Uani 1 1 d . U . . .
C14 C 0.7068(5) 0.4352(3) 0.9231(5) 0.0469(13) Uani 1 1 d . U . . .
C10 C 0.4602(6) 0.4340(3) 0.9223(5) 0.0482(13) Uani 1 1 d . U . . .
H10 H 0.472535 0.400853 0.964408 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2129(6) 0.4282(3) 0.9218(5) 0.0504(14) Uani 1 1 d . U . . .
C8 C 0.5514(6) 0.5099(3) 0.8282(5) 0.0545(14) Uani 1 1 d . U . . .
H8 H 0.624463 0.526841 0.806696 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4858(6) 0.6019(3) 0.6951(5) 0.0719(18) Uani 1 1 d . U . . .
C12 C 0.3154(6) 0.5094(3) 0.8289(5) 0.0545(15) Uani 1 1 d . U . . .
H12 H 0.230761 0.526462 0.809367 0.065 Uiso 1 1 calc R U . . .
C19 C -0.1114(9) 0.3160(3) 0.7748(5) 0.076(2) Uani 1 1 d . U . . .
H19 H -0.165964 0.350655 0.758467 0.091 Uiso 1 1 calc R U . . .
C7 C 0.4240(6) 0.5347(3) 0.7977(5) 0.0544(15) Uani 1 1 d . U . . .
C1 C 0.4269(8) 0.7531(3) 0.5093(5) 0.0648(17) Uani 1 1 d . U . . .
C9 C 0.5694(5) 0.4610(3) 0.8892(5) 0.0476(13) Uani 1 1 d . U . . .
C15 C 0.0253(9) 0.2593(4) 0.8840(5) 0.080(3) Uani 1 1 d . U . . .
H15 H 0.067454 0.253910 0.945811 0.096 Uiso 1 1 calc R U . . .
C6 C 0.3299(8) 0.7395(3) 0.5625(6) 0.071(2) Uani 1 1 d . U . . .
H6 H 0.253249 0.764029 0.556161 0.086 Uiso 1 1 calc R U . . .
C16 C 0.0369(9) 0.2128(3) 0.8213(5) 0.081(3) Uani 1 1 d . U . . .
H16 H 0.088512 0.177765 0.840721 0.097 Uiso 1 1 calc R U . . .
C4 C 0.4585(7) 0.6532(3) 0.6339(5) 0.0630(17) Uani 1 1 d . U . . .
C18 C -0.1034(9) 0.2701(3) 0.7081(5) 0.078(2) Uani 1 1 d . U . . .
H18 H -0.150709 0.275140 0.647495 0.094 Uiso 1 1 calc R U . . .
C5 C 0.3456(7) 0.6906(3) 0.6239(6) 0.0693(19) Uani 1 1 d . U . . .
H5 H 0.280010 0.682395 0.659247 0.083 Uiso 1 1 calc R U . . .
C2 C 0.5422(9) 0.7182(5) 0.5234(6) 0.092(3) Uani 1 1 d . U . . .
H2 H 0.610699 0.728552 0.491540 0.110 Uiso 1 1 calc R U . . .
C3 C 0.5578(9) 0.6689(4) 0.5831(7) 0.085(3) Uani 1 1 d . U . . .
H3 H 0.635730 0.645242 0.590333 0.102 Uiso 1 1 calc R U . . .
O9B O 0.151(2) -0.0327(11) 0.9225(13) 0.216(12) Uani 0.567(13) 1 d . . P A 2
O9A O 0.086(2) 0.0560(5) 0.8536(8) 0.125(8) Uani 0.433(13) 1 d . . P A 1
O7 O 0.647(3) 0.6678(11) 0.2942(17) 0.51(2) Uani 1 1 d . . . . .
O8 O 0.2984(14) 0.3273(7) 1.1477(8) 0.271(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.350(4) 4_566 ?
Cd1 O5 2.258(4) . ?
Cd1 O3 2.481(5) 1_455 ?
Cd1 O2 2.317(5) 1_455 ?
Cd1 O4 2.610(5) . ?
Cd1 N3 2.306(5) . ?
Cd1 N5 2.317(5) 4_566 ?
O6 C20 1.223(7) . ?
O5 C13 1.268(7) . ?
O3 C14 1.227(7) . ?
O2 C14 1.271(7) . ?
O4 C13 1.205(8) . ?
N3 C19 1.327(9) . ?
N3 C15 1.318(8) . ?
N4 H4 0.8600 . ?
N4 N5 1.396(6) . ?
N4 C20 1.316(7) . ?
O1 H1 0.8200 . ?
O1 C1 1.350(8) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N2 N1 1.241(8) . ?
N2 C7 1.428(8) . ?
C20 C17 1.475(8) . ?
C17 C16 1.365(10) . ?
C17 C18 1.375(10) . ?
C11 C10 1.411(8) . ?
C11 C13 1.522(8) . ?
C11 C12 1.386(8) . ?
C14 C9 1.499(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.411(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.395(8) . ?
C8 C9 1.363(8) . ?
N1 C4 1.409(9) . ?
C12 H12 0.9300 . ?
C12 C7 1.378(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.393(9) . ?
C1 C6 1.390(10) . ?
C1 C2 1.373(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.365(9) . ?
C16 H16 0.9300 . ?
C4 C5 1.385(9) . ?
C4 C3 1.395(10) . ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.358(11) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cd1 O3 79.96(16) 4_566 1_455 ?
O6 Cd1 O4 91.88(16) 4_566 . ?
O5 Cd1 O6 143.86(16) . 4_566 ?
O5 Cd1 O3 135.97(15) . 1_455 ?
O5 Cd1 O2 82.47(15) . 1_455 ?
O5 Cd1 O4 52.05(15) . . ?
O5 Cd1 N3 94.22(17) . . ?
O5 Cd1 N5 99.68(18) . 4_566 ?
O3 Cd1 O4 171.60(15) 1_455 . ?
O2 Cd1 O6 133.54(16) 1_455 4_566 ?
O2 Cd1 O3 53.58(15) 1_455 1_455 ?
O2 Cd1 O4 134.52(15) 1_455 . ?
N3 Cd1 O6 82.79(18) . 4_566 ?
N3 Cd1 O3 96.66(18) . 1_455 ?
N3 Cd1 O2 101.25(19) . 1_455 ?
N3 Cd1 O4 84.19(18) . . ?
N3 Cd1 N5 149.99(19) . 4_566 ?
N5 Cd1 O6 70.31(15) 4_566 4_566 ?
N5 Cd1 O3 91.63(18) 4_566 1_455 ?
N5 Cd1 O2 106.84(18) 4_566 1_455 ?
N5 Cd1 O4 83.66(18) 4_566 . ?
C20 O6 Cd1 114.9(4) . 4_565 ?
C13 O5 Cd1 100.8(4) . . ?
C14 O3 Cd1 89.7(4) . 1_655 ?
C14 O2 Cd1 96.3(4) . 1_655 ?
C13 O4 Cd1 85.5(4) . . ?
C19 N3 Cd1 121.2(4) . . ?
C15 N3 Cd1 121.0(5) . . ?
C15 N3 C19 117.8(6) . . ?
N5 N4 H4 119.8 . . ?
C20 N4 H4 119.8 . . ?
C20 N4 N5 120.4(5) . . ?
C1 O1 H1 109.5 . . ?
Cd1 N5 H5A 109.5 4_565 . ?
Cd1 N5 H5B 109.5 4_565 . ?
N4 N5 Cd1 110.7(3) . 4_565 ?
N4 N5 H5A 109.5 . . ?
N4 N5 H5B 109.5 . . ?
H5A N5 H5B 108.1 . . ?
N1 N2 C7 114.2(6) . . ?
O6 C20 N4 122.6(6) . . ?
O6 C20 C17 120.4(5) . . ?
N4 C20 C17 117.1(5) . . ?
C16 C17 C20 125.0(6) . . ?
C16 C17 C18 115.9(6) . . ?
C18 C17 C20 119.0(6) . . ?
C10 C11 C13 118.1(6) . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 C13 121.5(5) . . ?
O3 C14 O2 120.4(6) . . ?
O3 C14 C9 122.3(5) . . ?
O2 C14 C9 117.3(6) . . ?
C11 C10 H10 121.1 . . ?
C11 C10 C9 117.9(6) . . ?
C9 C10 H10 121.1 . . ?
O5 C13 C11 116.2(6) . . ?
O4 C13 O5 121.6(6) . . ?
O4 C13 C11 122.2(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(5) . . ?
N2 N1 C4 115.3(6) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 C11 120.3(6) . . ?
C7 C12 H12 119.9 . . ?
N3 C19 H19 119.4 . . ?
N3 C19 C18 121.1(6) . . ?
C18 C19 H19 119.4 . . ?
C8 C7 N2 125.5(6) . . ?
C12 C7 N2 114.5(6) . . ?
C12 C7 C8 120.0(6) . . ?
O1 C1 C6 120.7(7) . . ?
O1 C1 C2 120.7(7) . . ?
C2 C1 C6 118.4(7) . . ?
C10 C9 C14 118.8(6) . . ?
C8 C9 C14 120.2(5) . . ?
C8 C9 C10 121.0(5) . . ?
N3 C15 H15 118.3 . . ?
N3 C15 C16 123.3(7) . . ?
C16 C15 H15 118.3 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(7) . . ?
C5 C6 H6 119.6 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C5 C4 N1 125.6(6) . . ?
C5 C4 C3 118.1(7) . . ?
C3 C4 N1 116.3(6) . . ?
C17 C18 C19 121.0(7) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(7) . . ?
C3 C2 H2 119.5 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3 H3 119.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 O9A 0.86 1.95 2.763(11) 156.1 . yes
N5 H5A O5 0.89 1.94 2.794(7) 161.4 2_546 yes

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 O6 C20 N4 5.8(8) 4_565 . . . ?
Cd1 O6 C20 C17 -173.5(4) 4_565 . . . ?
Cd1 O5 C13 O4 1.9(8) . . . . ?
Cd1 O5 C13 C11 -177.4(4) . . . . ?
Cd1 O3 C14 O2 0.1(6) 1_655 . . . ?
Cd1 O3 C14 C9 176.7(5) 1_655 . . . ?
Cd1 O2 C14 O3 -0.1(7) 1_655 . . . ?
Cd1 O2 C14 C9 -176.8(4) 1_655 . . . ?
Cd1 O4 C13 O5 -1.6(7) . . . . ?
Cd1 O4 C13 C11 177.6(6) . . . . ?
Cd1 N3 C19 C18 171.4(6) . . . . ?
Cd1 N3 C15 C16 -171.1(7) . . . . ?
O6 C20 C17 C16 -153.0(8) . . . . ?
O6 C20 C17 C18 25.0(9) . . . . ?
O3 C14 C9 C10 -0.4(9) . . . . ?
O3 C14 C9 C8 179.1(6) . . . . ?
O2 C14 C9 C10 176.2(5) . . . . ?
O2 C14 C9 C8 -4.3(9) . . . . ?
N3 C19 C18 C17 1.7(13) . . . . ?
N3 C15 C16 C17 -2.1(15) . . . . ?
N4 C20 C17 C16 27.7(10) . . . . ?
N4 C20 C17 C18 -154.3(7) . . . . ?
O1 C1 C6 C5 -178.2(7) . . . . ?
O1 C1 C2 C3 179.3(9) . . . . ?
N5 N4 C20 O6 2.7(10) . . . . ?
N5 N4 C20 C17 -178.0(5) . . . . ?
N2 N1 C4 C5 8.1(12) . . . . ?
N2 N1 C4 C3 -175.3(8) . . . . ?
C20 N4 N5 Cd1 -9.5(7) . . . 4_565 ?
C20 C17 C16 C15 176.5(7) . . . . ?
C20 C17 C18 C19 -176.5(7) . . . . ?
C11 C10 C9 C14 -179.9(5) . . . . ?
C11 C10 C9 C8 0.7(9) . . . . ?
C11 C12 C7 N2 179.2(6) . . . . ?
C11 C12 C7 C8 -1.1(10) . . . . ?
C10 C11 C13 O5 179.1(6) . . . . ?
C10 C11 C13 O4 -0.2(10) . . . . ?
C10 C11 C12 C7 2.3(10) . . . . ?
C13 C11 C10 C9 177.6(5) . . . . ?
C13 C11 C12 C7 -177.3(6) . . . . ?
N1 N2 C7 C8 11.6(11) . . . . ?
N1 N2 C7 C12 -168.7(7) . . . . ?
N1 C4 C5 C6 179.7(8) . . . . ?
N1 C4 C3 C2 -178.9(9) . . . . ?
C12 C11 C10 C9 -2.1(9) . . . . ?
C12 C11 C13 O5 -1.2(9) . . . . ?
C12 C11 C13 O4 179.5(6) . . . . ?
C19 N3 C15 C16 5.5(13) . . . . ?
C7 N2 N1 C4 -179.0(6) . . . . ?
C7 C8 C9 C14 -178.9(6) . . . . ?
C7 C8 C9 C10 0.5(10) . . . . ?
C1 C6 C5 C4 -0.5(13) . . . . ?
C1 C2 C3 C4 -1.7(16) . . . . ?
C9 C8 C7 N2 179.3(6) . . . . ?
C9 C8 C7 C12 -0.3(10) . . . . ?
C15 N3 C19 C18 -5.2(12) . . . . ?
C6 C1 C2 C3 4.4(15) . . . . ?
C16 C17 C18 C19 1.7(12) . . . . ?
C18 C17 C16 C15 -1.5(13) . . . . ?
C5 C4 C3 C2 -2.1(14) . . . . ?
C2 C1 C6 C5 -3.3(13) . . . . ?
C3 C4 C5 C6 3.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.744
_oxdiff_exptl_absorpt_empirical_full_min 0.423

# start Validation Reply Form
_vrf_PLAT601_cd-mof-1            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        331 Ang**3
RESPONSE: The highest peak in the final difference map is just 1.02 e/A3 and no 
model for any solvent could be found.
;
_vrf_PLAT043_cd-mof-1            
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       6.04 Check 
RESPONSE: There were not sufficient electron density near the lattice  occluded 
water molecules, therefore H-atoms could not be added, however their contribution 
was included in the reported formula.
;
_vrf_PLAT214_cd-mof-1            
;
PROBLEM: Atom O9A       (Anion/Solvent) ADP max/min Ratio        5.4 prolat 
RESPONSE: The lattice water molecules are thermally disorederd in the structure. In
particular the disordered O9 is modelled over two positions with partial occpancies
total equal to one).
;
_vrf_PLAT260_cd-mof-1            
;
PROBLEM: Large Average Ueq of Residue Including        O7      0.508 Check 
RESPONSE: The lattice water molecules are thermally disorederd in the structure.
Attempts were made to best resolve all solvent positions.
;
_vrf_PLAT306_cd-mof-1            
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) .......  
RESPONSE: There were not sufficient electron density near the lattice occluded 
water molecules, Therefore Hydrogen atoms of the solvate water molecules were
not located 
;
_vrf_PLAT415_cd-mof-1            
;
PROBLEM:  Short Inter D-H..H-X       H1       ..H10      .       1.94 Ang.  
1-x,1/2+y,3/2-z  =      2_656 Check  
RESPONSE: X-ray data was not of sufficient quality to refine proton positions. 
Therefore proton atoms were placed in geometrically estimated positions using 
the riding model. In a number of instances the estimated positions are unlikely 
to be highly accurate, in particular, for phenolic moeiety.  
;
_vrf_PLAT420_cd-mof-1            
;
PROBLEM:  D-H Without Acceptor       O1       --H1       .     Please Check   
RESPONSE: X-ray data was not of sufficient quality to refine proton positions. 
Therefore proton atoms were placed in geometrically estimated positions using 
the riding model. In a number of instances the estimated positions are unlikely 
to be highly accurate, in particular, for phenolic moeiety.  
;
_vrf_PLAT430_cd-mof-1            
;
PROBLEM:  Short Inter D...A Contact  O4       ..O8       .       2.78 Ang.  
x,y,z  =      1_555 Check   
RESPONSE: O8 is thermally disorderd water molecule,  
;
_vrf_PLAT041_cd-mof-1            
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: There were not sufficient electron density near the lattice  occluded 
water molecules, therefore H-atoms could not be added, however their contribution 
was included in the reported formula.
;
# end Validation Reply Form
####################################################################### 
# 
# 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-MOF-2
_database_code_depnum_ccdc_archive 'CCDC 1950445'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_audit_creation_date             2020-05-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H11 Cd N3 O5, 2(C3 H7 N O)'
_chemical_formula_sum            'C20 H25 Cd N5 O7'
_chemical_formula_weight         559.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cd'
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           11
_space_group_name_H-M_alt        P121/m1
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.0491(2)
_cell_length_b                   19.8236(5)
_cell_length_c                   8.8113(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.547(3)
_cell_angle_gamma                90
_cell_volume                     1173.99(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.2930
_cell_measurement_theta_min      3.4030
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8424
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.353
_diffrn_reflns_theta_min         3.179
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  -8.00   0.50    5.00    --   -9.95  96.00 166.00   50
  2  ω    -21.00  15.00   0.50    5.00    --   10.22 -96.00  57.00   72
  3  ω    -44.00  -3.00   0.50    5.00    --   -9.95 125.00 -60.00   82
  4  ω    -50.00  -1.00   0.50    5.00    --   -9.95 -38.00-180.00   98
  5  ω    -53.00 -10.00   0.50    5.00    --   -9.95 125.00  30.00   86
  6  ω    -28.00  -3.00   0.50    5.00    --   -9.95 125.00-120.00   50
  7  ω    -18.00  52.00   0.50    5.00    --   -9.95  38.00-150.00  140
  8  ω      7.00  58.00   0.50    5.00    --   10.22-125.00-180.00  102
  9  ω    -13.00  37.00   0.50    5.00    --   10.22  77.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0226531000
_diffrn_orient_matrix_UB_12      0.0126703000
_diffrn_orient_matrix_UB_13      -0.0787369000
_diffrn_orient_matrix_UB_21      -0.0468535000
_diffrn_orient_matrix_UB_22      -0.0309488000
_diffrn_orient_matrix_UB_23      -0.0299344000
_diffrn_orient_matrix_UB_31      -0.0918213000
_diffrn_orient_matrix_UB_32      0.0127014000
_diffrn_orient_matrix_UB_33      0.0055213000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2430
_reflns_number_total             2561
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+0.5303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C3(H3), C9(H9), C7(H7), C10(H10), C8(H8), C11(H11)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.67727(3) 0.250000 0.61010(2) 0.02816(9) Uani 1 2 d S T P . .
O3 O 0.4509(4) 0.250000 0.3556(3) 0.0544(8) Uani 1 2 d S T P . .
O2 O 0.8958(3) 0.32174(9) 0.5452(3) 0.0530(5) Uani 1 1 d . . . . .
N1 N 0.3561(4) 0.250000 0.6314(3) 0.0320(6) Uani 1 2 d S T P . .
H1A H 0.338512 0.213638 0.684860 0.038 Uiso 0.5 1 calc R U P . .
H1B H 0.338512 0.286362 0.684860 0.038 Uiso 0.5 1 calc R U P . .
O1 O 0.6606(3) 0.37875(12) 0.5984(3) 0.0654(7) Uani 1 1 d . . . . .
N2 N 0.2165(4) 0.250000 0.4790(3) 0.0439(8) Uani 1 2 d S T P . .
H2 H 0.091397 0.250000 0.469400 0.053 Uiso 1 2 calc R U P . .
N3 N -0.1525(4) 0.250000 -0.1118(3) 0.0414(7) Uani 1 2 d S T P . .
C5 C 0.2755(5) 0.250000 0.3511(3) 0.0302(7) Uani 1 2 d S T P . .
C2 C 0.9128(4) 0.44063(12) 0.5314(3) 0.0365(5) Uani 1 1 d . . . . .
O4 O 0.3608(5) 0.35729(17) 0.8630(3) 0.0853(8) Uani 1 1 d . . . . .
C6 C 0.1166(5) 0.250000 0.1931(3) 0.0340(7) Uani 1 2 d S T P . .
C1 C 0.8168(4) 0.37657(12) 0.5622(3) 0.0403(5) Uani 1 1 d . . . . .
C4 C 1.1803(4) 0.49774(12) 0.4698(3) 0.0441(6) Uani 1 1 d . . . . .
H4 H 1.301651 0.495925 0.448529 0.053 Uiso 1 1 calc R U . . .
C3 C 1.0950(4) 0.43927(13) 0.5020(3) 0.0436(6) Uani 1 1 d . . . . .
H3 H 1.160342 0.398361 0.504018 0.052 Uiso 1 1 calc R U . . .
C9 C -0.2119(5) 0.250000 0.0162(4) 0.0559(11) Uani 1 2 d S T P . .
H9 H -0.348039 0.250000 0.002379 0.067 Uiso 1 2 calc R U P . .
C7 C 0.1757(6) 0.250000 0.0618(5) 0.104(3) Uani 1 2 d S T P . .
H7 H 0.310687 0.250000 0.071314 0.124 Uiso 1 2 calc R U P . .
N4 N 0.6019(7) 0.4180(2) 1.0348(4) 0.1064(13) Uani 1 1 d . . . . .
C10 C -0.0841(5) 0.250000 0.1701(4) 0.0589(12) Uani 1 2 d S T P . .
H10 H -0.133868 0.250000 0.256554 0.071 Uiso 1 2 calc R U P . .
C8 C 0.0378(6) 0.250000 -0.0866(5) 0.112(3) Uani 1 2 d S T P . .
H8 H 0.084583 0.250000 -0.174645 0.134 Uiso 1 2 calc R U P . .
C11 C 0.5071(8) 0.3918(3) 0.8904(5) 0.0934(13) Uani 1 1 d . . . . .
H11 H 0.558323 0.401150 0.806946 0.112 Uiso 1 1 calc R U . . .
C13 C 0.5120(11) 0.4071(3) 1.1658(5) 0.154(3) Uani 1 1 d . . . . .
H13A H 0.370157 0.403405 1.121908 0.231 Uiso 1 1 calc R U . . .
H13B H 0.543770 0.444603 1.238119 0.231 Uiso 1 1 calc R U . . .
H13C H 0.564148 0.366390 1.221831 0.231 Uiso 1 1 calc R U . . .
C12 C 0.7916(9) 0.4524(4) 1.0595(9) 0.178(3) Uani 1 1 d . . . . .
H12A H 0.898428 0.420896 1.099653 0.267 Uiso 1 1 calc R U . . .
H12B H 0.803221 0.488287 1.134935 0.267 Uiso 1 1 calc R U . . .
H12C H 0.798016 0.470650 0.960291 0.267 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.327(2) . ?
Cd1 O2 2.2921(18) 4_565 ?
Cd1 O2 2.2921(19) . ?
Cd1 N1 2.328(3) . ?
Cd1 O1 2.556(2) 4_565 ?
Cd1 O1 2.556(2) . ?
Cd1 N3 2.382(2) 1_656 ?
O3 C5 1.225(4) . ?
O2 C1 1.251(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.405(3) . ?
O1 C1 1.236(3) . ?
N2 H2 0.8600 . ?
N2 C5 1.314(4) . ?
N3 C9 1.316(4) . ?
N3 C8 1.292(5) . ?
C5 C6 1.501(4) . ?
C2 C1 1.502(3) . ?
C2 C4 1.385(3) 3_766 ?
C2 C3 1.385(3) . ?
O4 C11 1.200(5) . ?
C6 C7 1.342(5) . ?
C6 C10 1.368(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(3) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.383(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(5) . ?
N4 C11 1.350(5) . ?
N4 C13 1.491(6) . ?
N4 C12 1.457(7) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 N1 71.14(8) . . ?
O3 Cd1 O1 87.21(5) . 4_565 ?
O3 Cd1 O1 87.21(5) . . ?
O3 Cd1 N3 167.90(9) . 1_656 ?
O2 Cd1 O3 94.39(7) . . ?
O2 Cd1 O3 94.39(7) 4_565 . ?
O2 Cd1 O2 76.70(9) . 4_565 ?
O2 Cd1 N1 139.76(5) . . ?
O2 Cd1 N1 139.76(5) 4_565 . ?
O2 Cd1 O1 52.88(6) 4_565 4_565 ?
O2 Cd1 O1 52.88(6) . . ?
O2 Cd1 O1 129.47(6) 4_565 . ?
O2 Cd1 O1 129.48(6) . 4_565 ?
O2 Cd1 N3 95.09(8) 4_565 1_656 ?
O2 Cd1 N3 95.09(8) . 1_656 ?
N1 Cd1 O1 88.24(4) . 4_565 ?
N1 Cd1 O1 88.24(4) . . ?
N1 Cd1 N3 96.76(9) . 1_656 ?
O1 Cd1 O1 174.13(11) . 4_565 ?
N3 Cd1 O1 92.54(5) 1_656 4_565 ?
N3 Cd1 O1 92.54(5) 1_656 . ?
C5 O3 Cd1 115.02(19) . . ?
C1 O2 Cd1 98.77(16) . . ?
Cd1 N1 H1A 109.7 . . ?
Cd1 N1 H1B 109.7 . . ?
H1A N1 H1B 108.2 . . ?
N2 N1 Cd1 109.94(17) . . ?
N2 N1 H1A 109.7 . . ?
N2 N1 H1B 109.7 . . ?
C1 O1 Cd1 86.66(17) . . ?
N1 N2 H2 119.7 . . ?
C5 N2 N1 120.5(3) . . ?
C5 N2 H2 119.7 . . ?
C9 N3 Cd1 133.6(2) . 1_454 ?
C8 N3 Cd1 110.6(2) . 1_454 ?
C8 N3 C9 115.8(3) . . ?
O3 C5 N2 123.4(3) . . ?
O3 C5 C6 119.5(3) . . ?
N2 C5 C6 117.1(3) . . ?
C4 C2 C1 120.6(2) 3_766 . ?
C4 C2 C3 118.7(2) 3_766 . ?
C3 C2 C1 120.7(2) . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 C10 116.6(3) . . ?
C10 C6 C5 125.9(3) . . ?
O2 C1 C2 118.2(2) . . ?
O1 C1 O2 121.6(2) . . ?
O1 C1 C2 120.1(2) . . ?
C2 C4 H4 119.7 3_766 . ?
C3 C4 C2 120.7(2) . 3_766 ?
C3 C4 H4 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
N3 C9 H9 118.0 . . ?
N3 C9 C10 123.9(3) . . ?
C10 C9 H9 118.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C11 N4 C13 118.0(5) . . ?
C11 N4 C12 119.5(5) . . ?
C12 N4 C13 122.5(4) . . ?
C6 C10 C9 119.0(3) . . ?
C6 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N3 C8 C7 124.3(4) . . ?
N3 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
O4 C11 N4 124.1(4) . . ?
O4 C11 H11 118.0 . . ?
N4 C11 H11 118.0 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O2 0.86 2.22 2.875(3) 133.0 1_455 yes
N2 H2 O2 0.86 2.22 2.875(3) 133.0 4_465 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O3 C5 N2 0.000(1) . . . . ?
Cd1 O3 C5 C6 180.000(0) . . . . ?
Cd1 O2 C1 O1 -2.4(3) . . . . ?
Cd1 O2 C1 C2 179.89(18) . . . . ?
Cd1 N1 N2 C5 0.000(1) . . . . ?
Cd1 O1 C1 O2 2.1(3) . . . . ?
Cd1 O1 C1 C2 179.8(2) . . . . ?
Cd1 N3 C9 C10 180.000(0) 1_454 . . . ?
Cd1 N3 C8 C7 180.000(0) 1_454 . . . ?
O3 C5 C6 C7 0.000(1) . . . . ?
O3 C5 C6 C10 180.000(1) . . . . ?
N1 N2 C5 O3 0.000(1) . . . . ?
N1 N2 C5 C6 180.000(1) . . . . ?
N2 C5 C6 C7 180.000(1) . . . . ?
N2 C5 C6 C10 0.000(1) . . . . ?
N3 C9 C10 C6 0.000(0) . . . . ?
C5 C6 C7 C8 180.000(0) . . . . ?
C5 C6 C10 C9 180.000(0) . . . . ?
C2 C4 C3 C2 1.0(4) 3_766 . . . ?
C6 C7 C8 N3 0.000(1) . . . . ?
C1 C2 C3 C4 178.3(2) . . . . ?
C4 C2 C1 O2 172.4(2) 3_766 . . . ?
C4 C2 C1 O1 -5.3(4) 3_766 . . . ?
C4 C2 C3 C4 -1.0(4) 3_766 . . . ?
C3 C2 C1 O2 -6.9(4) . . . . ?
C3 C2 C1 O1 175.3(2) . . . . ?
C9 N3 C8 C7 0.000(1) . . . . ?
C7 C6 C10 C9 0.000(1) . . . . ?
C10 C6 C7 C8 0.000(0) . . . . ?
C8 N3 C9 C10 0.000(1) . . . . ?
C13 N4 C11 O4 -4.2(8) . . . . ?
C12 N4 C11 O4 172.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.371
_oxdiff_exptl_absorpt_empirical_full_min 0.788
