# 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_181016c
_database_code_depnum_ccdc_archive 'CCDC 1989272'
loop_
_audit_author_name
_audit_author_address
'Suna Wang'
;Liaocheng University
China
;
_audit_update_record             
;
2020-03-10 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H34 Cd N4 O9'
_chemical_formula_weight         719.02

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3690(9)
_cell_length_b                   10.4966(9)
_cell_length_c                   15.0556(13)
_cell_angle_alpha                101.026(2)
_cell_angle_beta                 95.9220(10)
_cell_angle_gamma                96.6150(10)
_cell_volume                     1584.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3039
_cell_measurement_theta_min      2.7795
_cell_measurement_theta_max      25.077

_exptl_crystal_description       crystal
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8014
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.619
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_full        25.016
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5496
_reflns_number_gt                4328
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5496
_refine_ls_number_parameters     409
_refine_ls_number_restraints     960
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.922
_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 0.56704(3) 0.61840(3) 0.68602(2) 0.03385(16) Uani 1 1 d . U . . .
N1 N -0.0293(4) 0.1832(4) 0.4450(3) 0.0490(12) Uani 1 1 d . U . . .
H1 H 0.0341 0.1424 0.4280 0.059 Uiso 1 1 calc R U . . .
N2 N 0.5638(4) 0.5076(4) 0.8144(3) 0.0376(9) Uani 1 1 d . U . . .
N3 N 0.6114(4) -0.1737(4) 0.7835(3) 0.0353(9) Uani 1 1 d . U . . .
N4 N 0.2997(6) 0.8834(5) 0.3347(3) 0.0602(14) Uani 1 1 d . U . . .
O1 O 0.3958(3) 0.4549(3) 0.6056(2) 0.0408(8) Uani 1 1 d . U . . .
O2 O 0.3367(3) 0.6270(3) 0.6935(2) 0.0442(9) Uani 1 1 d . U . . .
O3 O -0.1447(4) 0.6304(4) 0.7338(3) 0.0500(10) Uani 1 1 d . U . . .
O4 O -0.2872(3) 0.5024(4) 0.6230(2) 0.0472(9) Uani 1 1 d . U . . .
O5 O -0.0636(5) -0.3716(4) 0.0946(3) 0.0796(15) Uani 1 1 d . U . . .
O6 O -0.0515(5) -0.2120(4) 0.0159(3) 0.0642(12) Uani 1 1 d . U . . .
H6 H -0.0352 -0.2708 -0.0240 0.096 Uiso 1 1 calc R U . . .
O7 O 0.5569(4) 0.7170(4) 0.5562(3) 0.0540(10) Uani 1 1 d . U . . .
H7C H 0.6315 0.7586 0.5542 0.081 Uiso 1 1 d R U . . .
H7D H 0.5355 0.6578 0.5081 0.081 Uiso 1 1 d R U . . .
O8 O 0.2426(5) 1.0688(5) 0.4172(4) 0.0898(17) Uani 1 1 d . U . . .
O9 O 0.0212(4) 0.6290(4) 0.8837(3) 0.0608(11) Uani 1 1 d . U . . .
H9C H -0.0302 0.6289 0.8359 0.073 Uiso 1 1 d R U . . .
H9B H 0.0163 0.5523 0.8948 0.073 Uiso 1 1 d R U . . .
C1 C 0.3078(5) 0.5176(5) 0.6377(3) 0.0317(10) Uani 1 1 d . U . . .
C2 C 0.1653(4) 0.4608(4) 0.6118(3) 0.0277(10) Uani 1 1 d . U . . .
C3 C 0.0669(5) 0.5225(4) 0.6527(3) 0.0306(10) Uani 1 1 d . U . . .
H3 H 0.0889 0.5974 0.6985 0.037 Uiso 1 1 calc R U . . .
C4 C -0.0631(4) 0.4712(4) 0.6244(3) 0.0288(10) Uani 1 1 d . U . . .
C5 C -0.0986(4) 0.3580(4) 0.5549(3) 0.0312(10) Uani 1 1 d . U . . .
H5 H -0.1864 0.3256 0.5357 0.037 Uiso 1 1 calc R U . . .
C6 C -0.0009(4) 0.2946(5) 0.5147(3) 0.0313(10) Uani 1 1 d . U . . .
C7 C 0.1312(4) 0.3472(4) 0.5435(3) 0.0308(10) Uani 1 1 d . U . . .
H7 H 0.1967 0.3061 0.5168 0.037 Uiso 1 1 calc R U . . .
C8 C -0.1714(5) 0.5404(5) 0.6632(3) 0.0349(11) Uani 1 1 d . U . . .
C9 C -0.1610(5) 0.1329(5) 0.4000(3) 0.0420(12) Uani 1 1 d . U . . .
H9A H -0.2032 0.2031 0.3814 0.050 Uiso 1 1 calc R U . . .
H9D H -0.2128 0.0956 0.4412 0.050 Uiso 1 1 calc R U . . .
C10 C -0.1501(5) 0.0282(5) 0.3169(3) 0.0377(11) Uani 1 1 d . U . . .
C11 C -0.1275(5) 0.0654(5) 0.2344(4) 0.0434(12) Uani 1 1 d . U . . .
H11 H -0.1277 0.1523 0.2293 0.052 Uiso 1 1 calc R U . . .
C12 C -0.1047(6) -0.0275(5) 0.1599(4) 0.0454(13) Uani 1 1 d . U . . .
H12 H -0.0898 -0.0019 0.1056 0.054 Uiso 1 1 calc R U . . .
C13 C -0.1042(5) -0.1582(5) 0.1661(3) 0.0401(12) Uani 1 1 d . U . . .
C14 C -0.1303(6) -0.1960(5) 0.2474(4) 0.0460(13) Uani 1 1 d . U . . .
H14 H -0.1324 -0.2833 0.2520 0.055 Uiso 1 1 calc R U . . .
C15 C -0.1530(6) -0.1036(5) 0.3209(4) 0.0486(13) Uani 1 1 d . U . . .
H15 H -0.1707 -0.1303 0.3744 0.058 Uiso 1 1 calc R U . . .
C16 C -0.0712(6) -0.2587(6) 0.0896(4) 0.0481(14) Uani 1 1 d . U . . .
C17 C 0.4618(5) 0.4174(6) 0.8192(4) 0.0473(13) Uani 1 1 d . U . . .
H17 H 0.3876 0.4072 0.7768 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4619(5) 0.3392(5) 0.8838(4) 0.0446(12) Uani 1 1 d . U . . .
H18 H 0.3888 0.2791 0.8842 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5712(5) 0.3507(5) 0.9480(3) 0.0380(11) Uani 1 1 d . U . . .
C20 C 0.6749(5) 0.4446(5) 0.9434(4) 0.0462(13) Uani 1 1 d . U . . .
H20 H 0.7503 0.4567 0.9849 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6674(5) 0.5199(5) 0.8782(4) 0.0426(12) Uani 1 1 d . U . . .
H21 H 0.7382 0.5830 0.8783 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5773(6) 0.2651(5) 1.0179(4) 0.0418(12) Uani 1 1 d . U . . .
H22A H 0.4920 0.2143 1.0145 0.050 Uiso 1 1 calc R U . . .
H22B H 0.5974 0.3206 1.0784 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6809(5) 0.1705(5) 1.0045(3) 0.0420(12) Uani 1 1 d . U . . .
H23A H 0.7626 0.2215 0.9987 0.050 Uiso 1 1 calc R U . . .
H23B H 0.6949 0.1366 1.0598 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6527(5) 0.0542(5) 0.9242(3) 0.0341(11) Uani 1 1 d . U . . .
C25 C 0.5309(5) 0.0083(5) 0.8737(3) 0.0410(12) Uani 1 1 d . U . . .
H25 H 0.4604 0.0533 0.8855 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5134(5) -0.1045(5) 0.8055(4) 0.0428(12) Uani 1 1 d . U . . .
H26 H 0.4302 -0.1336 0.7737 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7299(5) -0.1267(5) 0.8298(4) 0.0452(13) Uani 1 1 d . U . . .
H27 H 0.7999 -0.1707 0.8145 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7539(5) -0.0159(5) 0.8994(4) 0.0432(13) Uani 1 1 d . U . . .
H28 H 0.8382 0.0116 0.9296 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2555(9) 0.7666(7) 0.2626(5) 0.090(2) Uani 1 1 d . U . . .
H29A H 0.1620 0.7564 0.2489 0.136 Uiso 1 1 calc R U . . .
H29B H 0.2808 0.6907 0.2830 0.136 Uiso 1 1 calc R U . . .
H29C H 0.2949 0.7762 0.2089 0.136 Uiso 1 1 calc R U . . .
C30 C 0.4321(10) 0.8997(11) 0.3779(7) 0.126(3) Uani 1 1 d . U . . .
H30A H 0.4582 0.9897 0.4079 0.189 Uiso 1 1 calc R U . . .
H30B H 0.4886 0.8756 0.3327 0.189 Uiso 1 1 calc R U . . .
H30C H 0.4380 0.8449 0.4219 0.189 Uiso 1 1 calc R U . . .
C31 C 0.2203(8) 0.9693(6) 0.3586(5) 0.0721(19) Uani 1 1 d . U . . .
H31 H 0.1365 0.9515 0.3266 0.087 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 O4 2.223(3) 1_655 ?
Cd1 N3 2.352(4) 1_565 ?
Cd1 O1 2.372(3) . ?
Cd1 O7 2.379(4) . ?
Cd1 O2 2.414(3) . ?
Cd1 N2 2.440(4) . ?
N1 C6 1.393(6) . ?
N1 C9 1.453(6) . ?
N2 C21 1.341(7) . ?
N2 C17 1.353(7) . ?
N3 C27 1.338(6) . ?
N3 C26 1.348(6) . ?
N3 Cd1 2.353(4) 1_545 ?
N4 C31 1.315(8) . ?
N4 C30 1.433(11) . ?
N4 C29 1.466(8) . ?
O1 C1 1.267(6) . ?
O2 C1 1.271(6) . ?
O3 C8 1.263(6) . ?
O4 C8 1.270(6) . ?
O4 Cd1 2.223(3) 1_455 ?
O5 C16 1.213(7) . ?
O6 C16 1.321(7) . ?
O8 C31 1.214(8) . ?
C1 C2 1.510(6) . ?
C2 C7 1.400(6) . ?
C2 C3 1.404(6) . ?
C3 C4 1.384(6) . ?
C4 C5 1.409(6) . ?
C4 C8 1.514(6) . ?
C5 C6 1.400(6) . ?
C6 C7 1.408(6) . ?
C9 C10 1.522(7) . ?
C10 C15 1.394(7) . ?
C10 C11 1.406(7) . ?
C11 C12 1.398(7) . ?
C12 C13 1.393(7) . ?
C13 C14 1.399(7) . ?
C13 C16 1.502(7) . ?
C14 C15 1.385(7) . ?
C17 C18 1.388(8) . ?
C18 C19 1.389(7) . ?
C19 C20 1.390(7) . ?
C19 C22 1.510(7) . ?
C20 C21 1.375(8) . ?
C22 C23 1.547(7) . ?
C23 C24 1.522(6) . ?
C24 C25 1.388(7) . ?
C24 C28 1.392(7) . ?
C25 C26 1.391(7) . ?
C27 C28 1.387(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
O4 Cd1 N3 126.56(14) 1_655 1_565 ?
O4 Cd1 O1 89.72(12) 1_655 . ?
N3 Cd1 O1 143.58(13) 1_565 . ?
O4 Cd1 O7 87.09(14) 1_655 . ?
N3 Cd1 O7 90.56(14) 1_565 . ?
O1 Cd1 O7 88.03(13) . . ?
O4 Cd1 O2 144.81(13) 1_655 . ?
N3 Cd1 O2 88.55(13) 1_565 . ?
O1 Cd1 O2 55.09(11) . . ?
O7 Cd1 O2 90.57(14) . . ?
O4 Cd1 N2 93.56(14) 1_655 . ?
N3 Cd1 N2 92.12(14) 1_565 . ?
O1 Cd1 N2 88.14(13) . . ?
O7 Cd1 N2 176.12(13) . . ?
O2 Cd1 N2 86.68(14) . . ?
C6 N1 C9 123.0(4) . . ?
C21 N2 C17 115.7(5) . . ?
C21 N2 Cd1 122.7(3) . . ?
C17 N2 Cd1 121.1(3) . . ?
C27 N3 C26 116.4(4) . . ?
C27 N3 Cd1 122.3(3) . 1_545 ?
C26 N3 Cd1 120.6(3) . 1_545 ?
C31 N4 C30 121.6(7) . . ?
C31 N4 C29 121.0(7) . . ?
C30 N4 C29 117.5(6) . . ?
C1 O1 Cd1 92.8(3) . . ?
C1 O2 Cd1 90.7(3) . . ?
C8 O4 Cd1 112.7(3) . 1_455 ?
O1 C1 O2 121.4(4) . . ?
O1 C1 C2 120.0(4) . . ?
O2 C1 C2 118.6(4) . . ?
C7 C2 C3 119.8(4) . . ?
C7 C2 C1 119.2(4) . . ?
C3 C2 C1 121.0(4) . . ?
C4 C3 C2 119.6(4) . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 C8 120.7(4) . . ?
C5 C4 C8 118.1(4) . . ?
C6 C5 C4 119.7(4) . . ?
N1 C6 C5 122.6(4) . . ?
N1 C6 C7 118.3(4) . . ?
C5 C6 C7 119.1(4) . . ?
C2 C7 C6 120.8(4) . . ?
O3 C8 O4 122.8(4) . . ?
O3 C8 C4 119.7(4) . . ?
O4 C8 C4 117.4(4) . . ?
N1 C9 C10 107.7(4) . . ?
C15 C10 C11 118.1(5) . . ?
C15 C10 C9 122.3(5) . . ?
C11 C10 C9 119.5(5) . . ?
C12 C11 C10 120.4(5) . . ?
C13 C12 C11 120.7(5) . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 C16 122.0(5) . . ?
C14 C13 C16 118.9(5) . . ?
C15 C14 C13 120.1(5) . . ?
C14 C15 C10 121.7(5) . . ?
O5 C16 O6 123.1(5) . . ?
O5 C16 C13 123.6(6) . . ?
O6 C16 C13 113.3(5) . . ?
N2 C17 C18 123.6(5) . . ?
C17 C18 C19 120.1(5) . . ?
C18 C19 C20 116.0(5) . . ?
C18 C19 C22 122.0(5) . . ?
C20 C19 C22 122.0(5) . . ?
C21 C20 C19 120.8(5) . . ?
N2 C21 C20 123.7(5) . . ?
C19 C22 C23 113.1(4) . . ?
C24 C23 C22 118.1(4) . . ?
C25 C24 C28 115.8(4) . . ?
C25 C24 C23 125.1(5) . . ?
C28 C24 C23 119.1(4) . . ?
C24 C25 C26 120.6(5) . . ?
N3 C26 C25 123.0(5) . . ?
N3 C27 C28 123.6(5) . . ?
C27 C28 C24 120.5(5) . . ?
O8 C31 N4 128.2(8) . . ?

_refine_diff_density_max         1.448
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_181004a_sq_tw
_database_code_depnum_ccdc_archive 'CCDC 1989273'
loop_
_audit_author_name
_audit_author_address
'Suna Wang'
;Liaocheng University
China
;
_audit_update_record             
;
2020-03-10 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 Cd N3 O6'
_chemical_formula_weight         581.84

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8718(9)
_cell_length_b                   17.9778(15)
_cell_length_c                   15.3222(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.405(2)
_cell_angle_gamma                90
_cell_volume                     3249.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3820
_cell_measurement_theta_min      2.296
_cell_measurement_theta_max      28.356

_exptl_crystal_description       crystal
_exptl_crystal_colour            colourness
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.707
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9069
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5729
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5729
_reflns_number_gt                2911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         5729
_refine_ls_number_parameters     326
_refine_ls_number_restraints     928
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.1336
_refine_ls_wR_factor_ref         0.3413
_refine_ls_wR_factor_gt          0.3251
_refine_ls_goodness_of_fit_ref   1.538
_refine_ls_restrained_S_all      1.502
_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 0.47986(9) 0.96599(6) 0.87650(7) 0.0347(4) Uani 1 1 d . U . . .
N1 N 0.4923(13) 0.8460(9) 0.4091(8) 0.086(2) Uani 1 1 d D U . . .
H1 H 0.5295 0.8229 0.3724 0.103 Uiso 1 1 calc R U . . .
N2 N 0.6724(10) 0.9638(7) 0.8801(8) 0.0490(19) Uani 1 1 d D U . . .
N3 N 1.2764(10) 0.9657(7) 0.8804(8) 0.050(2) Uani 1 1 d D U . . .
O1 O 0.4578(11) 0.9448(7) 0.7199(7) 0.059(2) Uani 1 1 d . U . . .
O2 O 0.4776(11) 0.8427(7) 0.8029(7) 0.0567(19) Uani 1 1 d . U . . .
O3 O 0.5239(11) 0.5931(6) 0.6690(7) 0.058(2) Uani 1 1 d . U . . .
O4 O 0.5036(11) 0.5823(6) 0.5232(7) 0.059(2) Uani 1 1 d . U . . .
O5 O -0.1134(18) 0.9293(11) 0.4000(11) 0.130(5) Uani 1 1 d . U . . .
H5 H -0.1811 0.9190 0.3968 0.195 Uiso 1 1 calc R U . . .
O6 O -0.1087(19) 0.8201(11) 0.3359(12) 0.135(5) Uani 1 1 d . U . . .
C1 C 0.4737(12) 0.8746(10) 0.7279(9) 0.061(2) Uani 1 1 d D U . . .
C2 C 0.5067(13) 0.6240(7) 0.5863(11) 0.066(2) Uani 1 1 d D U . . .
C3 C 0.4825(7) 0.8266(7) 0.6486(7) 0.067(2) Uani 1 1 d D U . . .
C4 C 0.4906(8) 0.7503(7) 0.6556(8) 0.064(2) Uani 1 1 d D U . . .
H4 H 0.4910 0.7276 0.7101 0.076 Uiso 1 1 calc R U . . .
C5 C 0.4983(9) 0.7073(6) 0.5815(8) 0.067(2) Uani 1 1 d D U . . .
C6 C 0.4984(9) 0.7411(7) 0.5010(8) 0.072(2) Uani 1 1 d D U . . .
H6 H 0.5036 0.7120 0.4515 0.086 Uiso 1 1 calc R U . . .
C7 C 0.4909(9) 0.8179(7) 0.4921(7) 0.079(2) Uani 1 1 d D U . . .
C8 C 0.4827(9) 0.8602(7) 0.5676(8) 0.074(2) Uani 1 1 d D U . . .
H8 H 0.4773 0.9117 0.5632 0.088 Uiso 1 1 calc R U . . .
C9 C -0.0537(14) 0.8682(12) 0.3734(11) 0.110(3) Uani 1 1 d D U . . .
C10 C 0.0709(13) 0.8813(8) 0.3753(7) 0.109(3) Uani 1 1 d D U . . .
C11 C 0.1202(13) 0.9457(8) 0.4094(9) 0.104(3) Uani 1 1 d D U . . .
H11 H 0.0750 0.9818 0.4316 0.125 Uiso 1 1 calc R U . . .
C12 C 0.2342(13) 0.9582(8) 0.4115(10) 0.104(3) Uani 1 1 d D U . . .
H12 H 0.2653 1.0026 0.4341 0.124 Uiso 1 1 calc R U . . .
C13 C 0.3027(13) 0.9050(8) 0.3801(8) 0.095(3) Uani 1 1 d D U . . .
C14 C 0.2543(13) 0.8407(8) 0.3449(10) 0.102(3) Uani 1 1 d D U . . .
H14 H 0.2999 0.8050 0.3224 0.123 Uiso 1 1 calc R U . . .
C15 C 0.1394(13) 0.8281(9) 0.3422(10) 0.106(3) Uani 1 1 d D U . . .
H15 H 0.1080 0.7843 0.3183 0.128 Uiso 1 1 calc R U . . .
C16 C 0.4275(13) 0.9191(11) 0.3802(11) 0.094(2) Uani 1 1 d D U . . .
H16A H 0.4514 0.9591 0.4206 0.112 Uiso 1 1 calc R U . . .
H16B H 0.4439 0.9335 0.3219 0.112 Uiso 1 1 calc R U . . .
C17 C 0.7431(10) 0.9101(9) 0.9198(11) 0.053(2) Uani 1 1 d D U . . .
H17 H 0.7107 0.8726 0.9505 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8591(11) 0.9082(9) 0.9173(11) 0.055(2) Uani 1 1 d D U . . .
H18 H 0.8981 0.8677 0.9435 0.066 Uiso 1 1 calc R U . . .
C19 C 0.9220(13) 0.9613(9) 0.8791(11) 0.056(2) Uani 1 1 d D U . . .
C20 C 0.8535(10) 1.0197(9) 0.8426(11) 0.056(2) Uani 1 1 d D U . . .
H20 H 0.8848 1.0581 0.8126 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7388(10) 1.0193(9) 0.8518(11) 0.053(2) Uani 1 1 d D U . . .
H21 H 0.7009 1.0634 0.8364 0.064 Uiso 1 1 calc R U . . .
C22 C 1.2245(10) 0.9059(9) 0.9128(11) 0.058(2) Uani 1 1 d D U . . .
H22 H 1.2636 0.8619 0.9268 0.070 Uiso 1 1 calc R U . . .
C23 C 1.1115(10) 0.9133(10) 0.9240(11) 0.056(2) Uani 1 1 d D U . . .
H23 H 1.0824 0.8803 0.9625 0.067 Uiso 1 1 calc R U . . .
C24 C 1.0371(12) 0.9655(9) 0.8832(11) 0.057(2) Uani 1 1 d D U . . .
C25 C 1.1001(11) 1.0168(9) 0.8418(11) 0.058(2) Uani 1 1 d D U . . .
H25 H 1.0582 1.0555 0.8141 0.069 Uiso 1 1 calc R U . . .
C26 C 1.2145(10) 1.0199(9) 0.8352(11) 0.059(2) Uani 1 1 d D U . . .
H26 H 1.2470 1.0560 0.8024 0.070 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 N2 2.281(13) . ?
Cd1 O3 2.388(11) 2_656 ?
Cd1 O4 2.396(11) 4_576 ?
Cd1 O1 2.414(10) . ?
Cd1 N3 2.423(12) 1_455 ?
Cd1 O2 2.486(11) . ?
Cd1 O4 2.589(11) 2_656 ?
N1 C7 1.369(9) . ?
N1 C16 1.56(2) . ?
N1 H1 0.8600 . ?
N2 C21 1.371(9) . ?
N2 C17 1.376(9) . ?
N3 C22 1.360(9) . ?
N3 C26 1.362(9) . ?
N3 Cd1 2.423(12) 1_655 ?
O1 C1 1.279(19) . ?
O2 C1 1.280(19) . ?
O3 C2 1.378(19) . ?
O3 Cd1 2.388(11) 2_646 ?
O4 C2 1.221(17) . ?
O4 Cd1 2.396(11) 4_575 ?
O4 Cd1 2.589(11) 2_646 ?
O5 C9 1.39(2) . ?
O5 H5 0.8200 . ?
O6 C9 1.19(2) . ?
C1 C3 1.503(9) . ?
C2 C5 1.501(9) . ?
C3 C4 1.379(9) . ?
C3 C8 1.382(9) . ?
C4 C5 1.385(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(9) . ?
C6 C7 1.390(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.494(9) . ?
C10 C11 1.374(9) . ?
C10 C15 1.388(9) . ?
C11 C12 1.369(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(9) . ?
C13 C16 1.503(9) . ?
C14 C15 1.378(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.383(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(9) . ?
C18 H18 0.9300 . ?
C19 C24 1.36(2) . ?
C19 C20 1.405(9) . ?
C20 C21 1.384(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.377(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(9) . ?
C25 C26 1.374(9) . ?
C25 H25 0.9300 . ?
C26 H26 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
N2 Cd1 O3 90.6(4) . 2_656 ?
N2 Cd1 O4 87.6(4) . 4_576 ?
O3 Cd1 O4 128.1(4) 2_656 4_576 ?
N2 Cd1 O1 91.1(4) . . ?
O3 Cd1 O1 82.2(4) 2_656 . ?
O4 Cd1 O1 149.7(4) 4_576 . ?
N2 Cd1 N3 177.0(4) . 1_455 ?
O3 Cd1 N3 91.3(4) 2_656 1_455 ?
O4 Cd1 N3 89.4(4) 4_576 1_455 ?
O1 Cd1 N3 91.5(4) . 1_455 ?
N2 Cd1 O2 87.5(4) . . ?
O3 Cd1 O2 136.2(4) 2_656 . ?
O4 Cd1 O2 95.6(4) 4_576 . ?
O1 Cd1 O2 54.1(4) . . ?
N3 Cd1 O2 92.8(4) 1_455 . ?
N2 Cd1 O4 89.4(5) . 2_656 ?
O3 Cd1 O4 53.0(3) 2_656 2_656 ?
O4 Cd1 O4 75.1(4) 4_576 2_656 ?
O1 Cd1 O4 135.2(4) . 2_656 ?
N3 Cd1 O4 89.8(5) 1_455 2_656 ?
O2 Cd1 O4 170.3(4) . 2_656 ?
C7 N1 C16 121.1(13) . . ?
C7 N1 H1 119.5 . . ?
C16 N1 H1 119.5 . . ?
C21 N2 C17 107.9(13) . . ?
C21 N2 Cd1 126.1(9) . . ?
C17 N2 Cd1 125.6(9) . . ?
C22 N3 C26 120.7(13) . . ?
C22 N3 Cd1 120.3(9) . 1_655 ?
C26 N3 Cd1 117.9(9) . 1_655 ?
C1 O1 Cd1 93.6(8) . . ?
C1 O2 Cd1 90.3(9) . . ?
C2 O3 Cd1 97.0(8) . 2_646 ?
C2 O4 Cd1 162.8(10) . 4_575 ?
C2 O4 Cd1 91.8(9) . 2_646 ?
Cd1 O4 Cd1 104.9(4) 4_575 2_646 ?
C9 O5 H5 109.5 . . ?
O1 C1 O2 121.2(12) . . ?
O1 C1 C3 120.8(14) . . ?
O2 C1 C3 118.0(14) . . ?
O4 C2 O3 118.0(12) . . ?
O4 C2 C5 125.3(14) . . ?
O3 C2 C5 116.7(13) . . ?
C4 C3 C8 119.9(9) . . ?
C4 C3 C1 121.3(12) . . ?
C8 C3 C1 118.8(12) . . ?
C3 C4 C5 120.2(10) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.6(10) . . ?
C6 C5 C2 118.6(12) . . ?
C4 C5 C2 121.8(12) . . ?
C5 C6 C7 121.4(10) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
N1 C7 C6 116.7(12) . . ?
N1 C7 C8 125.3(13) . . ?
C6 C7 C8 118.0(9) . . ?
C3 C8 C7 120.9(10) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
O6 C9 O5 116.3(19) . . ?
O6 C9 C10 127.7(18) . . ?
O5 C9 C10 114.0(15) . . ?
C11 C10 C15 118.5(11) . . ?
C11 C10 C9 121.3(10) . . ?
C15 C10 C9 120.2(10) . . ?
C12 C11 C10 121.7(11) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.0(11) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 118.9(10) . . ?
C14 C13 C16 120.7(10) . . ?
C12 C13 C16 120.3(10) . . ?
C13 C14 C15 121.2(11) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 119.7(11) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C13 C16 N1 108.2(12) . . ?
C13 C16 H16A 110.1 . . ?
N1 C16 H16A 110.1 . . ?
C13 C16 H16B 110.1 . . ?
N1 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C18 124.4(14) . . ?
N2 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C19 C18 C17 125.7(15) . . ?
C19 C18 H18 117.2 . . ?
C17 C18 H18 117.2 . . ?
C24 C19 C18 127.2(13) . . ?
C24 C19 C20 120.7(13) . . ?
C18 C19 C20 111.6(14) . . ?
C21 C20 C19 119.2(14) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N2 C21 C20 130.0(15) . . ?
N2 C21 H21 115.0 . . ?
C20 C21 H21 115.0 . . ?
N3 C22 C23 117.1(14) . . ?
N3 C22 H22 121.4 . . ?
C23 C22 H22 121.4 . . ?
C22 C23 C24 126.1(15) . . ?
C22 C23 H23 117.0 . . ?
C24 C23 H23 117.0 . . ?
C19 C24 C25 127.2(13) . . ?
C19 C24 C23 124.7(13) . . ?
C25 C24 C23 107.9(14) . . ?
C26 C25 C24 130.5(15) . . ?
C26 C25 H25 114.8 . . ?
C24 C25 H25 114.8 . . ?
N3 C26 C25 114.5(14) . . ?
N3 C26 H26 122.7 . . ?
C25 C26 H26 122.7 . . ?

_refine_diff_density_max         2.354
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.249



