# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1027847'
_audit_update_record             
;
2015-12-27 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'Cd-MOF 3'
_chemical_name_common            Cd-muc-4bpdh
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 Cd N4 O5'
_chemical_formula_sum            'C20 H20 Cd N4 O5'
_chemical_formula_weight         508.80

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.7731(11)
_cell_length_b                   18.9394(14)
_cell_length_c                   8.7562(6)
_cell_angle_alpha                90
_cell_angle_beta                 122.551(4)
_cell_angle_gamma                90
_cell_volume                     2065.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    2529
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.4

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       circular
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11876
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2529
_reflns_number_gt                1528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+13.4203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2529
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0000 0.39032(3) 0.2500 0.0314(2) Uani 1 2 d S T P . .
N1 N -0.1715(4) 0.4015(3) -0.0192(7) 0.0380(13) Uani 1 1 d . . . . .
O1 O 0.0563(4) 0.4021(2) 0.0359(6) 0.0446(12) Uani 1 1 d . . . . .
N2 N -0.4542(5) 0.4442(3) -0.6629(7) 0.0554(17) Uani 1 1 d . . . . .
O2 O 0.0806(4) 0.3002(2) 0.1678(7) 0.0519(13) Uani 1 1 d . . . . .
O1W O 0.0000 0.5134(3) 0.2500 0.0476(18) Uani 1 2 d S T P . .
H1W1 H -0.0586 0.5379 0.1579 0.057 Uiso 0.5 1 calc R U P . .
H1W2 H 0.0586 0.5379 0.3421 0.057 Uiso 0.5 1 calc R U P . .
C6 C -0.3624(5) 0.4089(3) -0.3589(8) 0.0366(16) Uani 1 1 d . . . . .
C4 C -0.2525(6) 0.3579(4) -0.0654(9) 0.0434(17) Uani 1 1 d . . . . .
H1 H -0.2440 0.3240 0.0183 0.052 Uiso 1 1 calc R U . . .
C9 C -0.4606(6) 0.4089(4) -0.5454(9) 0.0455(18) Uani 1 1 d . . . . .
C5 C -0.3492(6) 0.3601(4) -0.2316(9) 0.0468(19) Uani 1 1 d . . . . .
H5 H -0.4044 0.3290 -0.2568 0.056 Uiso 1 1 calc R U . . .
C1 C 0.0916(6) 0.3398(3) 0.0652(8) 0.0374(16) Uani 1 1 d . . . . .
C8 C -0.1865(6) 0.4497(4) -0.1430(9) 0.0440(18) Uani 1 1 d . . . . .
H2 H -0.1315 0.4815 -0.1136 0.053 Uiso 1 1 calc R U . . .
C7 C -0.2791(6) 0.4542(4) -0.3106(9) 0.0430(17) Uani 1 1 d . . . . .
H3 H -0.2854 0.4883 -0.3923 0.052 Uiso 1 1 calc R U . . .
C2 C 0.1489(6) 0.3153(4) -0.0202(10) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.1356 0.3392 -0.1231 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2183(6) 0.2617(4) 0.0379(11) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.2278 0.2364 0.1366 0.069 Uiso 1 1 calc R U . . .
C10 C -0.5553(6) 0.3658(5) -0.5850(11) 0.081(3) Uani 1 1 d . . . . .
H10A H -0.5415 0.3441 -0.4754 0.121 Uiso 1 1 calc R U . . .
H10B H -0.6174 0.3956 -0.6335 0.121 Uiso 1 1 calc R U . . .
H10C H -0.5681 0.3298 -0.6718 0.121 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 O1W 2.331(6) . ?
Cd1 N1 2.365(5) . ?
Cd1 N1 2.365(5) 2 ?
Cd1 O2 2.402(5) 2 ?
Cd1 O2 2.402(5) . ?
Cd1 O1 2.436(5) 2 ?
Cd1 O1 2.436(5) . ?
N1 C4 1.325(8) . ?
N1 C8 1.341(8) . ?
O1 C1 1.259(7) . ?
N2 C9 1.273(9) . ?
N2 N2 1.392(11) 2_453 ?
O2 C1 1.246(8) . ?
C6 C7 1.367(9) . ?
C6 C5 1.380(9) . ?
C6 C9 1.491(9) . ?
C4 C5 1.387(9) . ?
C9 C10 1.491(11) . ?
C1 C2 1.474(10) . ?
C8 C7 1.368(9) . ?
C2 C3 1.334(10) . ?
C3 C3 1.477(15) 7 ?

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
O1W Cd1 N1 84.85(12) . . ?
O1W Cd1 N1 84.85(12) . 2 ?
N1 Cd1 N1 169.7(2) . 2 ?
O1W Cd1 O2 135.26(12) . 2 ?
N1 Cd1 O2 85.67(18) . 2 ?
N1 Cd1 O2 101.72(18) 2 2 ?
O1W Cd1 O2 135.26(12) . . ?
N1 Cd1 O2 101.72(18) . . ?
N1 Cd1 O2 85.67(18) 2 . ?
O2 Cd1 O2 89.5(2) 2 . ?
O1W Cd1 O1 84.75(10) . 2 ?
N1 Cd1 O1 97.62(17) . 2 ?
N1 Cd1 O1 81.43(17) 2 2 ?
O2 Cd1 O1 53.47(15) 2 2 ?
O2 Cd1 O1 136.48(15) . 2 ?
O1W Cd1 O1 84.75(10) . . ?
N1 Cd1 O1 81.43(17) . . ?
N1 Cd1 O1 97.62(18) 2 . ?
O2 Cd1 O1 136.48(15) 2 . ?
O2 Cd1 O1 53.47(15) . . ?
O1 Cd1 O1 169.5(2) 2 . ?
C4 N1 C8 116.6(6) . . ?
C4 N1 Cd1 123.7(4) . . ?
C8 N1 Cd1 119.3(4) . . ?
C1 O1 Cd1 91.9(4) . . ?
C9 N2 N2 115.7(7) . 2_453 ?
C1 O2 Cd1 93.8(4) . . ?
C7 C6 C5 117.3(6) . . ?
C7 C6 C9 121.5(6) . . ?
C5 C6 C9 121.0(6) . . ?
N1 C4 C5 123.6(6) . . ?
N2 C9 C10 124.7(6) . . ?
N2 C9 C6 115.7(6) . . ?
C10 C9 C6 119.6(7) . . ?
C6 C5 C4 119.0(6) . . ?
O2 C1 O1 120.7(6) . . ?
O2 C1 C2 120.7(6) . . ?
O1 C1 C2 118.6(6) . . ?
N1 C8 C7 123.0(6) . . ?
C6 C7 C8 120.5(6) . . ?
C3 C2 C1 125.4(7) . . ?
C2 C3 C3 126.9(10) . 7 ?

_refine_diff_density_max         1.441
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.146

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Room temperature layering method'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1444466'
_audit_update_record             
;
2015-12-27 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_Compound1           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        574 Ang3
RESPONSE: The  disordered  guest  water  molecules  have been  treated  with SQUEEZE option of PLATON
;

# Added during the CSD deposition process: Sunday 27th of December 2015 09:33:05 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'Cd-MOF 1'
_chemical_name_common            Cd-muc-bpa
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Cd N3 O4'
_chemical_formula_sum            'C24 H22 Cd N3 O4'
_chemical_formula_weight         528.84

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   14.2940(5)
_cell_length_b                   16.7484(6)
_cell_length_c                   22.1104(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5293.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6597
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.4

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.855
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       circular
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74910
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.329
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6597
_reflns_number_gt                4934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+10.3465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6597
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.35961(2) 0.23723(2) 0.61075(2) 0.01205(6) Uani 1 1 d . . . . .
O3 O 0.39425(15) 0.23993(13) 0.49707(9) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.26731(16) 0.29998(13) 0.68198(9) 0.0272(5) Uani 1 1 d . . . . .
O4 O 0.29674(15) 0.32582(12) 0.54004(8) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.33621(15) 0.19133(14) 0.71645(9) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.49271(17) 0.31541(14) 0.62698(10) 0.0172(5) Uani 1 1 d . . . . .
C17 C 0.6122(3) 0.0166(2) 0.60729(19) 0.0407(10) Uani 1 1 d . . . . .
N1 N 0.46773(16) 0.12957(14) 0.60778(11) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.23582(16) 0.15155(14) 0.58558(10) 0.0152(5) Uani 1 1 d . . . . .
C2 C 0.2197(2) 0.25320(19) 0.77732(13) 0.0226(7) Uani 1 1 d . . . . .
C9 C 0.0824(2) 0.05614(17) 0.55414(12) 0.0172(6) Uani 1 1 d . . . . .
C22 C 0.5728(2) 0.42225(19) 0.67638(13) 0.0252(7) Uani 1 1 d . . . . .
H22 H 0.5726 0.4611 0.7064 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6458(2) 0.35417(17) 0.59525(14) 0.0211(6) Uani 1 1 d . . . . .
H21 H 0.6958 0.3462 0.5691 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5049(2) 0.10228(19) 0.55607(14) 0.0241(7) Uani 1 1 d . . . . .
H14 H 0.4815 0.1215 0.5197 0.029 Uiso 1 1 calc R U . . .
C7 C 0.15118(19) 0.18363(17) 0.57536(13) 0.0176(6) Uani 1 1 d . . . . .
H7 H 0.1443 0.2386 0.5789 0.021 Uiso 1 1 calc R U . . .
C8 C 0.0742(2) 0.13890(18) 0.55988(13) 0.0208(6) Uani 1 1 d . . . . .
H8 H 0.0168 0.1636 0.5533 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4961(2) 0.37288(19) 0.66890(13) 0.0236(7) Uani 1 1 d . . . . .
H23 H 0.4447 0.3800 0.6941 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2431(2) 0.07209(18) 0.58094(13) 0.0204(6) Uani 1 1 d . . . . .
H11 H 0.3010 0.0488 0.5887 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3171(2) 0.28120(19) 0.38244(13) 0.0210(6) Uani 1 1 d . . . . .
C5 C 0.2931(2) 0.31609(18) 0.43419(13) 0.0196(6) Uani 1 1 d . . . . .
C1 C 0.2788(2) 0.24707(18) 0.72186(13) 0.0209(7) Uani 1 1 d . . . . .
C3 C 0.2327(2) 0.20805(19) 0.82584(13) 0.0208(6) Uani 1 1 d . . . . .
C10 C 0.1695(2) 0.02282(18) 0.56532(14) 0.0217(6) Uani 1 1 d . . . . .
H10 H 0.1782 -0.0321 0.5623 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6499(2) 0.41378(18) 0.63905(14) 0.0223(6) Uani 1 1 d . . . . .
C13 C 0.5024(2) 0.1011(2) 0.65921(15) 0.0298(7) Uani 1 1 d . . . . .
H13 H 0.4777 0.1194 0.6956 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5761(2) 0.0472(2) 0.55442(17) 0.0341(8) Uani 1 1 d . . . . .
H15 H 0.6000 0.0304 0.5174 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5743(3) 0.0452(2) 0.66081(18) 0.0426(10) Uani 1 1 d . . . . .
H16 H 0.5968 0.0269 0.6978 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0008(2) 0.0053(2) 0.53441(13) 0.0221(7) Uani 1 1 d . . . . .
C24 C 0.5670(2) 0.30718(17) 0.59098(13) 0.0182(6) Uani 1 1 d . . . . .
H24 H 0.5655 0.2676 0.5615 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3323(2) 0.29268(18) 0.49411(13) 0.0182(6) Uani 1 1 d . . . . .
C19 C 0.7332(2) 0.4682(2) 0.64630(18) 0.0373(9) Uani 1 1 d . . . . .
H19A H 0.7116 0.5229 0.6427 0.045 Uiso 1 1 calc R U . . .
H19B H 0.7576 0.4615 0.6869 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6910(3) -0.0433(3) 0.6042(2) 0.0652(15) Uani 1 1 d . . . . .
H18A H 0.6650 -0.0961 0.6108 0.078 Uiso 1 1 calc R U . . .
H18B H 0.7166 -0.0424 0.5636 0.078 Uiso 1 1 calc R U . . .
H4 H 0.372(2) 0.2429(19) 0.3843(14) 0.022(9) Uiso 1 1 d . . . . .
H12A H -0.058(2) 0.0297(19) 0.5487(14) 0.022(9) Uiso 1 1 d . . . . .
H2 H 0.176(2) 0.295(2) 0.7757(15) 0.026(9) Uiso 1 1 d . . . . .
H12B H 0.004(2) -0.047(2) 0.5544(14) 0.024(9) Uiso 1 1 d . . . . .
H3 H 0.281(2) 0.1704(19) 0.8252(14) 0.022(8) Uiso 1 1 d . . . . .
H5 H 0.242(3) 0.351(2) 0.4369(15) 0.030(9) Uiso 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 O1 2.308(2) . ?
Cd1 O4 2.335(2) . ?
Cd1 N2 2.337(2) . ?
Cd1 N3 2.345(2) . ?
Cd1 N1 2.376(2) . ?
Cd1 O2 2.483(2) . ?
Cd1 O3 2.562(2) . ?
Cd1 C1 2.720(3) . ?
O3 C6 1.252(4) . ?
O1 C1 1.261(4) . ?
O4 C6 1.264(3) . ?
O2 C1 1.248(4) . ?
N2 C24 1.335(4) . ?
N2 C23 1.337(4) . ?
C17 C15 1.377(5) . ?
C17 C16 1.387(5) . ?
C17 C18 1.510(5) . ?
N1 C13 1.329(4) . ?
N1 C14 1.341(4) . ?
N3 C11 1.339(4) . ?
N3 C7 1.343(4) . ?
C2 C3 1.326(4) . ?
C2 C1 1.493(4) . ?
C9 C10 1.386(4) . ?
C9 C8 1.397(4) . ?
C9 C12 1.509(4) . ?
C22 C20 1.384(4) . ?
C22 C23 1.384(4) . ?
C21 C24 1.377(4) . ?
C21 C20 1.392(4) . ?
C14 C15 1.374(4) . ?
C7 C8 1.375(4) . ?
C11 C10 1.381(4) . ?
C4 C5 1.330(4) . ?
C4 C3 1.451(4) 2_554 ?
C5 C6 1.491(4) . ?
C3 C4 1.451(4) 2 ?
C20 C19 1.507(4) . ?
C13 C16 1.391(4) . ?
C12 C12 1.532(6) 5_556 ?
C19 C18 1.441(5) 7_765 ?
C18 C19 1.441(5) 7_755 ?

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
O1 Cd1 O4 86.99(7) . . ?
O1 Cd1 N2 96.05(8) . . ?
O4 Cd1 N2 93.45(8) . . ?
O1 Cd1 N3 90.53(8) . . ?
O4 Cd1 N3 86.53(8) . . ?
N2 Cd1 N3 173.41(8) . . ?
O1 Cd1 N1 137.42(8) . . ?
O4 Cd1 N1 135.57(8) . . ?
N2 Cd1 N1 84.26(8) . . ?
N3 Cd1 N1 91.14(8) . . ?
O1 Cd1 O2 54.66(7) . . ?
O4 Cd1 O2 140.81(7) . . ?
N2 Cd1 O2 97.96(8) . . ?
N3 Cd1 O2 86.12(8) . . ?
N1 Cd1 O2 83.03(8) . . ?
O1 Cd1 O3 140.53(7) . . ?
O4 Cd1 O3 53.59(7) . . ?
N2 Cd1 O3 89.06(7) . . ?
N3 Cd1 O3 85.63(7) . . ?
N1 Cd1 O3 81.99(7) . . ?
O2 Cd1 O3 162.72(7) . . ?
O1 Cd1 C1 27.52(8) . . ?
O4 Cd1 C1 113.76(8) . . ?
N2 Cd1 C1 99.96(8) . . ?
N3 Cd1 C1 86.04(8) . . ?
N1 Cd1 C1 110.31(9) . . ?
O2 Cd1 C1 27.29(8) . . ?
O3 Cd1 C1 165.27(8) . . ?
C6 O3 Cd1 85.82(16) . . ?
C1 O1 Cd1 94.74(18) . . ?
C6 O4 Cd1 95.97(18) . . ?
C1 O2 Cd1 86.97(17) . . ?
C24 N2 C23 117.3(2) . . ?
C24 N2 Cd1 119.90(18) . . ?
C23 N2 Cd1 122.6(2) . . ?
C15 C17 C16 116.7(3) . . ?
C15 C17 C18 119.2(4) . . ?
C16 C17 C18 124.0(4) . . ?
C13 N1 C14 117.3(3) . . ?
C13 N1 Cd1 119.4(2) . . ?
C14 N1 Cd1 122.7(2) . . ?
C11 N3 C7 117.1(2) . . ?
C11 N3 Cd1 124.58(19) . . ?
C7 N3 Cd1 118.35(18) . . ?
C3 C2 C1 123.1(3) . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C12 121.2(3) . . ?
C8 C9 C12 121.4(3) . . ?
C20 C22 C23 119.9(3) . . ?
C24 C21 C20 119.5(3) . . ?
N1 C14 C15 123.0(3) . . ?
N3 C7 C8 123.0(3) . . ?
C7 C8 C9 119.7(3) . . ?
N2 C23 C22 122.8(3) . . ?
N3 C11 C10 123.6(3) . . ?
C5 C4 C3 124.1(3) . 2_554 ?
C4 C5 C6 123.5(3) . . ?
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 116.9(3) . . ?
O2 C1 Cd1 65.75(15) . . ?
O1 C1 Cd1 57.74(15) . . ?
C2 C1 Cd1 170.6(2) . . ?
C2 C3 C4 123.9(3) . 2 ?
C11 C10 C9 119.2(3) . . ?
C22 C20 C21 117.0(3) . . ?
C22 C20 C19 120.2(3) . . ?
C21 C20 C19 122.7(3) . . ?
N1 C13 C16 122.6(3) . . ?
C14 C15 C17 120.3(3) . . ?
C17 C16 C13 120.0(3) . . ?
C9 C12 C12 111.3(3) . 5_556 ?
N2 C24 C21 123.4(3) . . ?
O3 C6 O4 123.5(3) . . ?
O3 C6 C5 119.9(3) . . ?
O4 C6 C5 116.6(3) . . ?
C18 C19 C20 116.4(3) 7_765 . ?
C19 C18 C17 116.3(3) 7_755 . ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.103

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Room temperature layering method'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1444467'
_audit_update_record             
;
2015-12-27 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_Compound2           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        684 Ang3
RESPONSE: The  disordered  guest  water  molecules  have been  treated  with SQUEEZE option of PLATON
;

# Added during the CSD deposition process: Sunday 27th of December 2015 09:33:05 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'Cd-MOF 2'
_chemical_name_common            Cd-muc-bpee
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H19 Cd N3 O4'
_chemical_formula_sum            'C24 H19 Cd N3 O4'
_chemical_formula_weight         525.82

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   14.094(5)
_cell_length_b                   17.248(5)
_cell_length_c                   22.357(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5435(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_cell_measurement_reflns_used    6724
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.4

_exptl_crystal_description       rectangular
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_meas      1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.833
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       circular
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69538
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6724
_reflns_number_gt                4805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+14.3790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6724
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.35951(2) 0.23066(2) 0.11508(2) 0.01323(11) Uani 1 1 d . . . . .
O1 O 0.2811(2) 0.2974(2) 0.19145(15) 0.0224(8) Uani 1 1 d . . . . .
C23 C 0.1428(3) 0.1837(3) 0.0908(3) 0.0260(11) Uani 1 1 d . . . . .
H23 H 0.1340 0.2342 0.1043 0.031 Uiso 1 1 calc R U . . .
O3 O 0.1201(2) 0.2669(2) 0.50222(15) 0.0241(8) Uani 1 1 d . . . . .
O2 O 0.3294(2) 0.1815(2) 0.21944(16) 0.0269(8) Uani 1 1 d . . . . .
O4 O 0.2073(2) 0.1777(2) 0.54632(15) 0.0227(8) Uani 1 1 d . . . . .
N2 N 1.0124(3) -0.1849(2) 0.12406(18) 0.0194(9) Uani 1 1 d . . . . .
C7 C 0.4987(3) 0.0985(3) 0.0596(2) 0.0180(10) Uani 1 1 d . . . . .
H7 H 0.4699 0.1153 0.0246 0.022 Uiso 1 1 calc R U . . .
N3 N 0.2295(3) 0.1538(2) 0.09263(18) 0.0169(9) Uani 1 1 d . . . . .
N1 N 0.4685(3) 0.1273(2) 0.11113(18) 0.0178(8) Uani 1 1 d . . . . .
C16 C 0.9402(3) -0.1903(3) 0.0856(2) 0.0220(11) Uani 1 1 d . . . . .
H16 H 0.9429 -0.2284 0.0563 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1770(3) 0.2107(3) 0.4999(2) 0.0161(10) Uani 1 1 d . . . . .
C8 C 0.5711(3) 0.0446(3) 0.0554(2) 0.0174(10) Uani 1 1 d . . . . .
H8 H 0.5884 0.0249 0.0182 0.021 Uiso 1 1 calc R U . . .
C3 C 0.2438(3) 0.2079(3) 0.3335(2) 0.0224(11) Uani 1 1 d . . . . .
H3 H 0.2752 0.1609 0.3285 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7722(3) -0.0349(3) 0.1373(3) 0.0238(11) Uani 1 1 d . . . . .
H13 H 0.7714 -0.0013 0.1697 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5859(4) 0.0493(3) 0.1606(2) 0.0289(13) Uani 1 1 d . . . . .
H10 H 0.6140 0.0338 0.1963 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2399(4) 0.2556(3) 0.2882(2) 0.0221(11) Uani 1 1 d . . . . .
H2 H 0.2045 0.3007 0.2932 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8625(3) -0.1429(3) 0.0869(2) 0.0207(10) Uani 1 1 d . . . . .
H15 H 0.8150 -0.1485 0.0584 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0649(3) 0.1432(3) 0.0697(3) 0.0272(12) Uani 1 1 d . . . . .
H22 H 0.0051 0.1661 0.0704 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6994(3) -0.0330(3) 0.1006(2) 0.0204(11) Uani 1 1 d . . . . .
H12 H 0.6993 -0.0676 0.0687 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5117(3) 0.1019(3) 0.1607(2) 0.0276(13) Uani 1 1 d . . . . .
H11 H 0.4908 0.1208 0.1974 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1662(3) 0.0360(3) 0.0521(2) 0.0225(11) Uani 1 1 d . . . . .
H20 H 0.1768 -0.0149 0.0400 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0755(3) 0.0689(3) 0.0475(2) 0.0190(10) Uani 1 1 d . . . . .
C1 C 0.2868(3) 0.2439(3) 0.2300(2) 0.0186(11) Uani 1 1 d . . . . .
C5 C 0.2130(3) 0.1836(3) 0.4409(2) 0.0204(11) Uani 1 1 d . . . . .
H5 H 0.2445 0.1363 0.4389 0.024 Uiso 1 1 calc R U . . .
C18 C 0.9318(4) -0.0787(4) 0.1693(3) 0.0367(15) Uani 1 1 d . . . . .
H18 H 0.9321 -0.0399 0.1983 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8546(3) -0.0863(3) 0.1308(2) 0.0206(11) Uani 1 1 d . . . . .
C4 C 0.2019(3) 0.2245(3) 0.3909(2) 0.0227(11) Uani 1 1 d . . . . .
H4 H 0.1633 0.2681 0.3933 0.027 Uiso 1 1 calc R U . . .
C17 C 1.0078(4) -0.1285(4) 0.1645(3) 0.0350(15) Uani 1 1 d . . . . .
H17 H 1.0584 -0.1224 0.1908 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2394(3) 0.0800(3) 0.0745(2) 0.0208(11) Uani 1 1 d . . . . .
H19 H 0.2991 0.0573 0.0773 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6178(3) 0.0201(3) 0.1063(2) 0.0194(11) Uani 1 1 d . . . . .
C24 C -0.0035(3) 0.0286(3) 0.0188(2) 0.0239(12) Uani 1 1 d . . . . .
H24 H -0.0644 0.0453 0.0284 0.029 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 N3 2.316(4) . ?
Cd1 N2 2.328(4) 7_765 ?
Cd1 O1 2.337(3) . ?
Cd1 N1 2.355(4) . ?
Cd1 O4 2.398(3) 2_554 ?
Cd1 O2 2.519(4) . ?
Cd1 O3 2.540(3) 2_554 ?
O1 C1 1.266(6) . ?
C23 N3 1.327(6) . ?
C23 C22 1.384(7) . ?
O3 C6 1.259(6) . ?
O3 Cd1 2.540(3) 2 ?
O2 C1 1.256(6) . ?
O4 C6 1.259(6) . ?
O4 Cd1 2.398(3) 2 ?
N2 C17 1.330(7) . ?
N2 C16 1.335(6) . ?
N2 Cd1 2.328(4) 7_755 ?
C7 N1 1.324(6) . ?
C7 C8 1.383(6) . ?
N3 C19 1.344(6) . ?
N1 C11 1.339(6) . ?
C16 C15 1.366(7) . ?
C6 C5 1.488(7) . ?
C8 C9 1.382(7) . ?
C3 C2 1.306(7) . ?
C3 C4 1.442(7) . ?
C13 C12 1.312(7) . ?
C13 C14 1.467(7) . ?
C10 C11 1.385(7) . ?
C10 C9 1.388(7) . ?
C2 C1 1.474(7) . ?
C15 C14 1.390(7) . ?
C22 C21 1.383(7) . ?
C12 C9 1.475(7) . ?
C20 C19 1.375(7) . ?
C20 C21 1.402(7) . ?
C21 C24 1.461(6) . ?
C5 C4 1.331(7) . ?
C18 C17 1.377(7) . ?
C18 C14 1.394(7) . ?
C24 C24 1.300(10) 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
N3 Cd1 N2 171.87(14) . 7_765 ?
N3 Cd1 O1 93.78(13) . . ?
N2 Cd1 O1 89.76(13) 7_765 . ?
N3 Cd1 N1 94.26(14) . . ?
N2 Cd1 N1 88.35(14) 7_765 . ?
O1 Cd1 N1 135.14(13) . . ?
N3 Cd1 O4 85.84(13) . 2_554 ?
N2 Cd1 O4 87.00(13) 7_765 2_554 ?
O1 Cd1 O4 87.58(12) . 2_554 ?
N1 Cd1 O4 137.00(13) . 2_554 ?
N3 Cd1 O2 82.79(14) . . ?
N2 Cd1 O2 105.17(13) 7_765 . ?
O1 Cd1 O2 53.81(12) . . ?
N1 Cd1 O2 83.65(13) . . ?
O4 Cd1 O2 138.57(11) 2_554 . ?
N3 Cd1 O3 83.32(13) . 2_554 ?
N2 Cd1 O3 89.29(13) 7_765 2_554 ?
O1 Cd1 O3 140.46(11) . 2_554 ?
N1 Cd1 O3 84.34(12) . 2_554 ?
O4 Cd1 O3 52.90(11) 2_554 2_554 ?
O2 Cd1 O3 160.87(12) . 2_554 ?
C1 O1 Cd1 96.2(3) . . ?
N3 C23 C22 123.0(5) . . ?
C6 O3 Cd1 88.9(3) . 2 ?
C1 O2 Cd1 88.0(3) . . ?
C6 O4 Cd1 95.5(3) . 2 ?
C17 N2 C16 116.8(4) . . ?
C17 N2 Cd1 123.6(3) . 7_755 ?
C16 N2 Cd1 119.5(3) . 7_755 ?
N1 C7 C8 123.3(4) . . ?
C23 N3 C19 117.0(4) . . ?
C23 N3 Cd1 120.9(3) . . ?
C19 N3 Cd1 121.7(3) . . ?
C7 N1 C11 116.8(4) . . ?
C7 N1 Cd1 121.8(3) . . ?
C11 N1 Cd1 120.9(3) . . ?
N2 C16 C15 123.8(5) . . ?
O4 C6 O3 122.1(4) . . ?
O4 C6 C5 118.2(4) . . ?
O3 C6 C5 119.7(4) . . ?
C9 C8 C7 120.1(4) . . ?
C2 C3 C4 123.1(5) . . ?
C12 C13 C14 124.9(5) . . ?
C11 C10 C9 119.0(5) . . ?
C3 C2 C1 125.4(5) . . ?
C16 C15 C14 120.0(5) . . ?
C21 C22 C23 120.2(5) . . ?
C13 C12 C9 124.8(5) . . ?
N1 C11 C10 123.8(5) . . ?
C19 C20 C21 119.2(5) . . ?
C22 C21 C20 116.6(4) . . ?
C22 C21 C24 121.0(4) . . ?
C20 C21 C24 122.3(4) . . ?
O2 C1 O1 121.9(4) . . ?
O2 C1 C2 119.9(5) . . ?
O1 C1 C2 118.2(4) . . ?
C4 C5 C6 122.5(5) . . ?
C17 C18 C14 120.0(5) . . ?
C15 C14 C18 116.1(4) . . ?
C15 C14 C13 123.9(4) . . ?
C18 C14 C13 120.1(5) . . ?
C5 C4 C3 126.5(5) . . ?
N2 C17 C18 123.2(5) . . ?
N3 C19 C20 123.7(4) . . ?
C8 C9 C10 117.0(4) . . ?
C8 C9 C12 119.4(4) . . ?
C10 C9 C12 123.6(5) . . ?
C24 C24 C21 125.9(6) 5 . ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.147

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Room temperature layering method'
_exptl_crystal_preparation       Luminescent
