# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1972930'
loop_
_audit_author_name
_audit_author_address
'Jian-Yong '
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-05-13 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 H21 Cd N6 O7.50'
_chemical_formula_weight         649.89

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'
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'
H H 0.0000 0.0000 '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                   23.2258(13)
_cell_length_b                   13.1165(6)
_cell_length_c                   27.3081(15)
_cell_angle_alpha                90
_cell_angle_beta                 141.282(3)
_cell_angle_gamma                90
_cell_volume                     5203.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4484
_cell_measurement_theta_min      3.193
_cell_measurement_theta_max      29.042

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             2616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.900
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95439
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            10727
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.900
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4584
_reflns_number_gt                3655
_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)+(0.0292P)²+7.5206P] 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         4584
_refine_ls_number_parameters     412
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.952
_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 0.13148(2) 0.02086(2) 0.10988(2) 0.02513(10) Uani 1 1 d . . . . .
O1 O 0.27612(18) -0.0362(2) 0.24380(15) 0.0429(8) Uani 1 1 d . U . . .
O3 O 0.57372(18) 0.3442(2) 0.53397(15) 0.0453(8) Uani 1 1 d . U . . .
O4 O 0.44409(18) 0.3867(2) 0.41039(15) 0.0401(7) Uani 1 1 d . U . . .
O2 O 0.26271(17) 0.1201(2) 0.20717(15) 0.0405(7) Uani 1 1 d . U . . .
O5 O 0.6113(3) -0.0288(3) 0.5230(2) 0.0713(14) Uani 1 1 d . . . . .
N4 N 0.1216(2) 0.1907(3) 0.35658(18) 0.0339(8) Uani 1 1 d . . . . .
N6 N 0.1146(2) 0.3496(3) 0.31165(18) 0.0349(8) Uani 1 1 d . . . . .
N5 N 0.1303(2) 0.3430(3) 0.40793(19) 0.0353(8) Uani 1 1 d . . . . .
N1 N 0.0967(2) 0.0998(3) 0.16191(17) 0.0323(8) Uani 1 1 d . . . . .
C9 C 0.1143(2) 0.2487(3) 0.3116(2) 0.0312(10) Uani 1 1 d . . . . .
C12 C 0.1072(2) 0.1964(3) 0.2589(2) 0.0308(10) Uani 1 1 d . . . . .
C16 C 0.1102(3) 0.2514(4) 0.2181(3) 0.0388(11) Uani 1 1 d . . . . .
C13 C 0.0978(3) 0.0918(4) 0.2497(2) 0.0409(11) Uani 1 1 d . . . . .
H13A H 0.0950 0.0523 0.2761 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1045(3) 0.2005(4) 0.1701(3) 0.0393(11) Uani 1 1 d . . . . .
C17 C 0.1365(2) 0.1823(3) 0.4540(2) 0.0287(9) Uani 1 1 d . . . . .
C14 C 0.0927(3) 0.0472(3) 0.2009(2) 0.0402(11) Uani 1 1 d . . . . .
H14A H 0.0862 -0.0233 0.1948 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1233(2) 0.3934(3) 0.3611(2) 0.0321(10) Uani 1 1 d . . . . .
C11 C 0.1288(2) 0.2418(3) 0.4032(2) 0.0300(9) Uani 1 1 d . . . . .
C22 C 0.1266(3) 0.5060(3) 0.3649(3) 0.0421(11) Uani 1 1 d . . . . .
C2 C 0.3948(2) 0.0837(3) 0.3421(2) 0.0323(10) Uani 1 1 d . . . . .
C7 C 0.4095(2) 0.1852(3) 0.3629(2) 0.0319(10) Uani 1 1 d . . . . .
H7A H 0.3651 0.2335 0.3255 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4628(3) 0.0122(4) 0.3973(2) 0.0386(11) Uani 1 1 d . . . . .
C6 C 0.4900(2) 0.2153(3) 0.4392(2) 0.0274(9) Uani 1 1 d . . . . .
C5 C 0.5578(3) 0.1440(3) 0.4939(2) 0.0335(10) Uani 1 1 d . . . . .
C4 C 0.5443(3) 0.0437(3) 0.4717(2) 0.0393(11) Uani 1 1 d . . . . .
C1 C 0.3057(3) 0.0528(4) 0.2593(2) 0.0357(10) Uani 1 1 d . . . . .
C8 C 0.5036(2) 0.3245(3) 0.4630(2) 0.0289(9) Uani 1 1 d . . . . .
C18 C 0.1441(2) 0.2299(3) 0.5042(2) 0.0337(10) Uani 1 1 d . . . . .
H18A H 0.1454 0.3006 0.5071 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1496(2) 0.1717(3) 0.5493(2) 0.0353(10) Uani 1 1 d . . . . .
H19A H 0.1559 0.2048 0.5834 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1360(3) 0.0766(3) 0.4529(2) 0.0345(10) Uani 1 1 d . . . . .
H21A H 0.1331 0.0414 0.4215 0.041 Uiso 1 1 calc R U . . .
N3 N 0.1376(5) 0.7173(4) 0.3740(4) 0.103(2) Uani 1 1 d . . . . .
C23 C 0.1208(4) 0.5622(4) 0.3187(3) 0.0593(14) Uani 1 1 d . . . . .
H23A H 0.1124 0.5302 0.2831 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1376(4) 0.5577(5) 0.4152(4) 0.0648(16) Uani 1 1 d . . . . .
C25 C 0.1427(6) 0.6623(5) 0.4177(5) 0.103(3) Uani 1 1 d . . . . .
C24 C 0.1277(5) 0.6668(5) 0.3261(4) 0.087(2) Uani 1 1 d . . . . .
H24A H 0.1251 0.7039 0.2954 0.104 Uiso 1 1 calc R U . . .
C20 C 0.1398(3) 0.0251(3) 0.4989(2) 0.0367(10) Uani 1 1 d . . . . .
H20A H 0.1376 -0.0458 0.4964 0.044 Uiso 1 1 calc R U . . .
N2 N 0.1464(2) 0.0695(3) 0.54687(17) 0.0320(8) Uani 1 1 d . . . . .
O6 O 0.2589(3) 0.3373(4) 0.1933(3) 0.0847(12) Uani 1 1 d D U . . .
O7 O 0.2801(4) 0.4171(4) 0.1176(3) 0.1233(18) Uani 1 1 d D U . . .
O8 O 0.4456(9) 0.4098(11) 0.1866(7) 0.206(6) Uani 0.5 1 d . U P . .
H15A H 0.102(2) 0.237(3) 0.138(2) 0.031(11) Uiso 1 1 d . . . . .
H26A H 0.139(3) 0.524(4) 0.446(3) 0.070(16) Uiso 1 1 d . . . . .
H3A H 0.452(2) -0.057(3) 0.3847(19) 0.027(10) Uiso 1 1 d . . . . .
H5A H 0.615(3) 0.163(3) 0.544(2) 0.045(12) Uiso 1 1 d . . . . .
H25A H 0.150(4) 0.695(5) 0.452(4) 0.12(3) Uiso 1 1 d . . . . .
H16A H 0.120(3) 0.310(3) 0.225(2) 0.047(15) Uiso 1 1 d . . . . .
HW6A H 0.239(5) 0.383(5) 0.201(5) 0.16(4) Uiso 1 1 d D . . . .
HW6B H 0.249(5) 0.398(3) 0.175(4) 0.11(3) Uiso 1 1 d D . . . .
H5B H 0.644(4) -0.003(5) 0.553(3) 0.07(3) Uiso 1 1 d . . . . .
HW8A H 0.5000 0.408(5) 0.2500 0.045(17) Uiso 1 2 d S . P . .
HW7A H 0.3406(17) 0.412(3) 0.143(2) 0.036(12) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.211(3) 8_455 ?
Cd1 O4 2.228(3) 4_545 ?
Cd1 O2 2.326(3) . ?
Cd1 N2 2.327(3) 6 ?
Cd1 N1 2.352(3) . ?
Cd1 O1 2.459(3) . ?
Cd1 C1 2.727(4) . ?
O1 C1 1.250(5) . ?
O3 C8 1.245(4) . ?
O3 Cd1 2.211(3) 8_556 ?
O4 C8 1.242(4) . ?
O4 Cd1 2.228(3) 4 ?
O2 C1 1.259(5) . ?
O5 C4 1.374(5) . ?
O5 H5B 0.62(5) . ?
N4 C11 1.328(5) . ?
N4 C9 1.337(5) . ?
N6 C9 1.324(5) . ?
N6 C10 1.331(5) . ?
N5 C10 1.331(5) . ?
N5 C11 1.333(5) . ?
N1 C15 1.329(5) . ?
N1 C14 1.333(5) . ?
C9 C12 1.485(5) . ?
C12 C16 1.374(6) . ?
C12 C13 1.381(6) . ?
C16 C15 1.379(6) . ?
C16 H16A 0.78(4) . ?
C13 C14 1.373(6) . ?
C13 H13A 0.9300 . ?
C15 H15A 0.96(4) . ?
C17 C18 1.385(5) . ?
C17 C21 1.387(5) . ?
C17 C11 1.478(5) . ?
C14 H14A 0.9300 . ?
C10 C22 1.478(6) . ?
C22 C26 1.367(6) . ?
C22 C23 1.373(6) . ?
C2 C7 1.382(5) . ?
C2 C3 1.389(6) . ?
C2 C1 1.503(5) . ?
C7 C6 1.382(5) . ?
C7 H7A 0.9300 . ?
C3 C4 1.372(6) . ?
C3 H3A 0.93(4) . ?
C6 C5 1.385(5) . ?
C6 C8 1.501(5) . ?
C5 C4 1.377(6) . ?
C5 H5A 0.93(4) . ?
C18 C19 1.368(5) . ?
C18 H18A 0.9300 . ?
C19 N2 1.342(5) . ?
C19 H19A 0.9300 . ?
C21 C20 1.366(5) . ?
C21 H21A 0.9300 . ?
N3 C24 1.315(7) . ?
N3 C25 1.320(8) . ?
C23 C24 1.379(7) . ?
C23 H23A 0.9300 . ?
C26 C25 1.375(8) . ?
C26 H26A 0.94(5) . ?
C25 H25A 0.92(6) . ?
C24 H24A 0.9300 . ?
C20 N2 1.329(5) . ?
C20 H20A 0.9300 . ?
N2 Cd1 2.327(3) 6_556 ?
O6 HW6A 0.86(2) . ?
O6 HW6B 0.87(2) . ?
O7 HW7A 0.965(18) . ?
O8 HW8A 1.087(12) . ?

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 O4 127.94(10) 8_455 4_545 ?
O3 Cd1 O2 85.33(10) 8_455 . ?
O4 Cd1 O2 143.33(10) 4_545 . ?
O3 Cd1 N2 92.62(11) 8_455 6 ?
O4 Cd1 N2 87.55(11) 4_545 6 ?
O2 Cd1 N2 108.14(10) . 6 ?
O3 Cd1 N1 88.33(11) 8_455 . ?
O4 Cd1 N1 85.56(11) 4_545 . ?
O2 Cd1 N1 79.91(10) . . ?
N2 Cd1 N1 171.94(11) 6 . ?
O3 Cd1 O1 139.75(10) 8_455 . ?
O4 Cd1 O1 91.52(10) 4_545 . ?
O2 Cd1 O1 54.51(10) . . ?
N2 Cd1 O1 97.24(10) 6 . ?
N1 Cd1 O1 87.13(10) . . ?
O3 Cd1 C1 112.72(13) 8_455 . ?
O4 Cd1 C1 117.07(12) 4_545 . ?
O2 Cd1 C1 27.40(12) . . ?
N2 Cd1 C1 106.32(11) 6 . ?
N1 Cd1 C1 80.61(11) . . ?
O1 Cd1 C1 27.26(11) . . ?
C1 O1 Cd1 88.4(2) . . ?
C8 O3 Cd1 136.5(3) . 8_556 ?
C8 O4 Cd1 139.2(3) . 4 ?
C1 O2 Cd1 94.3(3) . . ?
C4 O5 H5B 103(6) . . ?
C11 N4 C9 115.0(4) . . ?
C9 N6 C10 115.4(4) . . ?
C10 N5 C11 115.3(4) . . ?
C15 N1 C14 117.6(4) . . ?
C15 N1 Cd1 118.4(3) . . ?
C14 N1 Cd1 121.7(3) . . ?
N6 C9 N4 124.8(4) . . ?
N6 C9 C12 117.3(4) . . ?
N4 C9 C12 117.8(4) . . ?
C16 C12 C13 118.4(4) . . ?
C16 C12 C9 120.4(4) . . ?
C13 C12 C9 121.1(4) . . ?
C12 C16 C15 119.1(5) . . ?
C12 C16 H16A 120(4) . . ?
C15 C16 H16A 120(4) . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
N1 C15 C16 122.8(4) . . ?
N1 C15 H15A 116(2) . . ?
C16 C15 H15A 121(2) . . ?
C18 C17 C21 117.7(4) . . ?
C18 C17 C11 121.3(4) . . ?
C21 C17 C11 121.0(4) . . ?
N1 C14 C13 123.2(4) . . ?
N1 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
N6 C10 N5 124.6(4) . . ?
N6 C10 C22 117.4(4) . . ?
N5 C10 C22 118.0(4) . . ?
N4 C11 N5 124.8(4) . . ?
N4 C11 C17 117.8(4) . . ?
N5 C11 C17 117.4(4) . . ?
C26 C22 C23 117.7(5) . . ?
C26 C22 C10 121.6(4) . . ?
C23 C22 C10 120.7(4) . . ?
C7 C2 C3 119.8(3) . . ?
C7 C2 C1 119.2(4) . . ?
C3 C2 C1 121.0(4) . . ?
C2 C7 C6 120.3(3) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3A 120(2) . . ?
C2 C3 H3A 120(2) . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 C8 120.3(3) . . ?
C5 C6 C8 120.0(3) . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5A 119(3) . . ?
C6 C5 H5A 121(3) . . ?
C3 C4 O5 117.3(4) . . ?
C3 C4 C5 121.1(4) . . ?
O5 C4 C5 121.6(4) . . ?
O1 C1 O2 122.1(4) . . ?
O1 C1 C2 120.6(4) . . ?
O2 C1 C2 117.3(4) . . ?
O1 C1 Cd1 64.4(2) . . ?
O2 C1 Cd1 58.3(2) . . ?
C2 C1 Cd1 170.6(3) . . ?
O4 C8 O3 126.0(4) . . ?
O4 C8 C6 117.3(3) . . ?
O3 C8 C6 116.7(3) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
N2 C19 C18 123.4(4) . . ?
N2 C19 H19A 118.3 . . ?
C18 C19 H19A 118.3 . . ?
C20 C21 C17 118.8(4) . . ?
C20 C21 H21A 120.6 . . ?
C17 C21 H21A 120.6 . . ?
C24 N3 C25 116.5(6) . . ?
C22 C23 C24 118.8(5) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C22 C26 C25 119.1(6) . . ?
C22 C26 H26A 121(3) . . ?
C25 C26 H26A 119(3) . . ?
N3 C25 C26 123.9(6) . . ?
N3 C25 H25A 119(4) . . ?
C26 C25 H25A 117(4) . . ?
N3 C24 C23 124.0(6) . . ?
N3 C24 H24A 118.0 . . ?
C23 C24 H24A 118.0 . . ?
N2 C20 C21 124.3(4) . . ?
N2 C20 H20A 117.8 . . ?
C21 C20 H20A 117.8 . . ?
C20 N2 C19 116.5(4) . . ?
C20 N2 Cd1 122.5(3) . 6_556 ?
C19 N2 Cd1 120.5(3) . 6_556 ?
HW6A O6 HW6B 63(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N6 C9 N4 0.3(5) . . . . ?
C10 N6 C9 C12 -178.4(3) . . . . ?
C11 N4 C9 N6 0.5(5) . . . . ?
C11 N4 C9 C12 179.2(3) . . . . ?
N6 C9 C12 C16 6.3(5) . . . . ?
N4 C9 C12 C16 -172.5(4) . . . . ?
N6 C9 C12 C13 -173.9(4) . . . . ?
N4 C9 C12 C13 7.3(5) . . . . ?
C13 C12 C16 C15 -0.5(6) . . . . ?
C9 C12 C16 C15 179.3(4) . . . . ?
C16 C12 C13 C14 0.6(6) . . . . ?
C9 C12 C13 C14 -179.2(4) . . . . ?
C14 N1 C15 C16 1.3(6) . . . . ?
Cd1 N1 C15 C16 -162.1(3) . . . . ?
C12 C16 C15 N1 -0.5(7) . . . . ?
C15 N1 C14 C13 -1.2(6) . . . . ?
Cd1 N1 C14 C13 161.6(3) . . . . ?
C12 C13 C14 N1 0.2(6) . . . . ?
C9 N6 C10 N5 -0.8(5) . . . . ?
C9 N6 C10 C22 178.3(3) . . . . ?
C11 N5 C10 N6 0.4(5) . . . . ?
C11 N5 C10 C22 -178.6(3) . . . . ?
C9 N4 C11 N5 -0.9(5) . . . . ?
C9 N4 C11 C17 179.6(3) . . . . ?
C10 N5 C11 N4 0.5(5) . . . . ?
C10 N5 C11 C17 180.0(3) . . . . ?
C18 C17 C11 N4 -179.9(3) . . . . ?
C21 C17 C11 N4 -0.1(5) . . . . ?
C18 C17 C11 N5 0.6(5) . . . . ?
C21 C17 C11 N5 -179.6(3) . . . . ?
N6 C10 C22 C26 -178.4(4) . . . . ?
N5 C10 C22 C26 0.7(6) . . . . ?
N6 C10 C22 C23 0.1(6) . . . . ?
N5 C10 C22 C23 179.2(4) . . . . ?
C3 C2 C7 C6 -2.6(6) . . . . ?
C1 C2 C7 C6 178.6(4) . . . . ?
C7 C2 C3 C4 -0.7(7) . . . . ?
C1 C2 C3 C4 178.1(4) . . . . ?
C2 C7 C6 C5 2.9(6) . . . . ?
C2 C7 C6 C8 -176.3(4) . . . . ?
C7 C6 C5 C4 0.0(6) . . . . ?
C8 C6 C5 C4 179.2(4) . . . . ?
C2 C3 C4 O5 -176.5(4) . . . . ?
C2 C3 C4 C5 3.7(7) . . . . ?
C6 C5 C4 C3 -3.4(7) . . . . ?
C6 C5 C4 O5 176.9(4) . . . . ?
Cd1 O1 C1 O2 -8.3(4) . . . . ?
Cd1 O1 C1 C2 171.0(3) . . . . ?
Cd1 O2 C1 O1 8.9(4) . . . . ?
Cd1 O2 C1 C2 -170.5(3) . . . . ?
C7 C2 C1 O1 -155.8(4) . . . . ?
C3 C2 C1 O1 25.4(6) . . . . ?
C7 C2 C1 O2 23.6(6) . . . . ?
C3 C2 C1 O2 -155.3(4) . . . . ?
Cd1 O4 C8 O3 -40.4(6) 4 . . . ?
Cd1 O4 C8 C6 139.2(3) 4 . . . ?
Cd1 O3 C8 O4 5.0(7) 8_556 . . . ?
Cd1 O3 C8 C6 -174.7(3) 8_556 . . . ?
C7 C6 C8 O4 -6.4(5) . . . . ?
C5 C6 C8 O4 174.4(4) . . . . ?
C7 C6 C8 O3 173.3(4) . . . . ?
C5 C6 C8 O3 -5.9(5) . . . . ?
C21 C17 C18 C19 -0.8(5) . . . . ?
C11 C17 C18 C19 179.0(3) . . . . ?
C17 C18 C19 N2 -1.3(6) . . . . ?
C18 C17 C21 C20 2.2(5) . . . . ?
C11 C17 C21 C20 -177.6(3) . . . . ?
C26 C22 C23 C24 0.9(8) . . . . ?
C10 C22 C23 C24 -177.6(5) . . . . ?
C23 C22 C26 C25 -0.2(9) . . . . ?
C10 C22 C26 C25 178.3(6) . . . . ?
C24 N3 C25 C26 -0.4(13) . . . . ?
C22 C26 C25 N3 0.0(12) . . . . ?
C25 N3 C24 C23 1.2(11) . . . . ?
C22 C23 C24 N3 -1.5(10) . . . . ?
C17 C21 C20 N2 -1.8(6) . . . . ?
C21 C20 N2 C19 -0.1(6) . . . . ?
C21 C20 N2 Cd1 171.0(3) . . . 6_556 ?
C18 C19 N2 C20 1.7(6) . . . . ?
C18 C19 N2 Cd1 -169.6(3) . . . 6_556 ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1972931'
loop_
_audit_author_name
_audit_author_address
'Jian-Yong '
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-05-13 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            'C27 H27 Cd N5 O5'
_chemical_formula_weight         613.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.3745(2)
_cell_length_b                   27.3745(2)
_cell_length_c                   21.5185(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13964.8(3)
_cell_formula_units_Z            18
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6613
_cell_measurement_theta_min      4.255
_cell_measurement_theta_max      69.939

_exptl_crystal_description       cubic
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             5616
_exptl_transmission_factor_min   0.0686
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    5.972
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11433
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.258
_diffrn_reflns_theta_max         70.570
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5814
_reflns_number_gt                5255
_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)+(0.0426P)²+81.3166P] 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         5814
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.036 -0.026 0.001 5835 1149 ' '
_platon_squeeze_details          
;
;

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
C1 C 0.74739(14) -0.33643(13) 0.70644(19) 0.0336(8) Uani 1 1 d . . . . .
C2 C 0.68527(14) -0.36018(14) 0.69777(17) 0.0313(7) Uani 1 1 d . . . . .
C3 C 0.66106(15) -0.36624(16) 0.63952(18) 0.0379(8) Uani 1 1 d . . . . .
H3A H 0.6841 -0.3519 0.6047 0.045 Uiso 1 1 calc R U . . .
C4 C 0.60223(17) -0.39380(18) 0.63244(19) 0.0440(9) Uani 1 1 d . . . . .
C5 C 0.56895(16) -0.41523(18) 0.6853(2) 0.0432(9) Uani 1 1 d . . . . .
H5A H 0.5299 -0.4341 0.6815 0.052 Uiso 1 1 calc R U . . .
C6 C 0.59305(15) -0.40895(16) 0.74347(18) 0.0361(8) Uani 1 1 d . . . . .
C7 C 0.65091(14) -0.38115(14) 0.74977(17) 0.0319(7) Uani 1 1 d . . . . .
H7A H 0.6670 -0.3764 0.7890 0.038 Uiso 1 1 calc R U . . .
C8 C 0.55818(15) -0.43543(16) 0.80043(19) 0.0390(8) Uani 1 1 d . . . . .
C9 C 0.5773(2) -0.4004(2) 0.5673(2) 0.0609(13) Uani 1 1 d . . . . .
C10 C 0.5135(2) -0.4369(3) 0.5673(3) 0.095(2) Uani 1 1 d . . . . .
H10A H 0.5030 -0.4732 0.5847 0.142 Uiso 1 1 calc R U . . .
H10B H 0.4975 -0.4192 0.5918 0.142 Uiso 1 1 calc R U . . .
H10C H 0.4997 -0.4416 0.5255 0.142 Uiso 1 1 calc R U . . .
C11 C 0.6008(3) -0.4298(3) 0.5250(3) 0.0828(18) Uani 1 1 d . . . . .
H11A H 0.5899 -0.4664 0.5415 0.124 Uiso 1 1 calc R U . . .
H11B H 0.5858 -0.4336 0.4838 0.124 Uiso 1 1 calc R U . . .
H11C H 0.6412 -0.4075 0.5236 0.124 Uiso 1 1 calc R U . . .
C12 C 0.5948(3) -0.3439(3) 0.5406(3) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.6352 -0.3214 0.5409 0.131 Uiso 1 1 calc R U . . .
H12B H 0.5814 -0.3481 0.4986 0.131 Uiso 1 1 calc R U . . .
H12C H 0.5792 -0.3257 0.5649 0.131 Uiso 1 1 calc R U . . .
C13 C 0.73491(16) -0.45968(16) 0.7688(2) 0.0426(9) Uani 1 1 d . . . . .
H13A H 0.7169 -0.4391 0.7763 0.051 Uiso 1 1 calc R U . . .
C14 C 0.70217(16) -0.51773(16) 0.7670(2) 0.0423(9) Uani 1 1 d . . . . .
H14A H 0.6633 -0.5354 0.7721 0.051 Uiso 1 1 calc R U . . .
C15 C 0.72840(15) -0.54910(15) 0.75739(17) 0.0349(8) Uani 1 1 d . . . . .
C16 C 0.78663(17) -0.52006(18) 0.7496(2) 0.0533(12) Uani 1 1 d . . . . .
H16A H 0.8060 -0.5395 0.7435 0.064 Uiso 1 1 calc R U . . .
C17 C 0.81503(17) -0.46200(18) 0.7512(3) 0.0556(12) Uani 1 1 d . . . . .
H17A H 0.8539 -0.4430 0.7452 0.067 Uiso 1 1 calc R U . . .
C18 C 0.69570(15) -0.61156(15) 0.75625(17) 0.0329(7) Uani 1 1 d . . . . .
C19 C 0.94881(17) -0.20169(18) 0.7321(2) 0.0523(11) Uani 1 1 d . . . . .
H19A H 0.9687 -0.2196 0.7204 0.063 Uiso 1 1 calc R U . . .
C20 C 0.97648(17) -0.14393(17) 0.7320(2) 0.0522(11) Uani 1 1 d . . . . .
H20A H 1.0142 -0.1233 0.7204 0.063 Uiso 1 1 calc R U . . .
C21 C 0.94796(16) -0.11726(16) 0.7491(2) 0.0406(9) Uani 1 1 d . . . . .
C22 C 0.8926(2) -0.1491(2) 0.7674(3) 0.0747(18) Uani 1 1 d . . . . .
H22A H 0.8725 -0.1319 0.7806 0.090 Uiso 1 1 calc R U . . .
C23 C 0.8676(2) -0.2069(2) 0.7659(3) 0.0770(19) Uani 1 1 d . . . . .
H23A H 0.8300 -0.2284 0.7778 0.092 Uiso 1 1 calc R U . . .
C24 C 0.97560(16) -0.05462(16) 0.7481(2) 0.0410(9) Uani 1 1 d . . . . .
N1 N 0.89490(13) -0.23346(13) 0.74823(17) 0.0402(7) Uani 1 1 d . . . . .
N2 N 0.79025(13) -0.43144(13) 0.76071(16) 0.0376(7) Uani 1 1 d . . . . .
N3 N 0.72455(13) -0.63914(13) 0.75593(15) 0.0352(6) Uani 1 1 d . . . . .
N4 N 1.03212(13) -0.02544(14) 0.74792(18) 0.0440(8) Uani 1 1 d . . . . .
O1 O 0.77937(11) -0.32311(13) 0.66085(14) 0.0521(8) Uani 1 1 d . . . . .
O2 O 0.76442(10) -0.33276(11) 0.76155(13) 0.0400(6) Uani 1 1 d . . . . .
O3 O 0.50711(12) -0.47100(16) 0.79551(16) 0.0639(9) Uani 1 1 d . . . . .
O4 O 0.58286(11) -0.42101(12) 0.85191(13) 0.0445(6) Uani 1 1 d . . . . .
Cd1 Cd 0.84690(2) -0.33047(2) 0.75785(2) 0.03288(9) 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
C1 O1 1.242(5) . ?
C1 O2 1.260(5) . ?
C1 C2 1.498(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.388(5) . ?
C3 C4 1.404(5) . ?
C4 C5 1.390(6) . ?
C4 C9 1.531(6) . ?
C5 C6 1.386(6) . ?
C6 C7 1.379(5) . ?
C6 C8 1.499(5) . ?
C8 O4 1.254(5) . ?
C8 O3 1.246(5) . ?
C8 Cd1 2.695(4) 18_436 ?
C9 C12 1.487(8) . ?
C9 C10 1.517(7) . ?
C9 C11 1.550(8) . ?
C13 N2 1.324(5) . ?
C13 C14 1.380(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.390(5) . ?
C15 C18 1.481(5) . ?
C16 C17 1.377(6) . ?
C17 N2 1.330(5) . ?
C18 N3 1.344(5) 2_535 ?
C18 N3 1.338(5) . ?
C19 N1 1.331(5) . ?
C19 C20 1.370(6) . ?
C20 C21 1.359(6) . ?
C21 C22 1.375(6) . ?
C21 C24 1.488(5) . ?
C22 C23 1.375(6) . ?
C23 N1 1.333(6) . ?
C24 N4 1.328(5) 3_765 ?
C24 N4 1.340(5) . ?
N1 Cd1 2.309(3) . ?
N2 Cd1 2.400(3) . ?
N3 C18 1.344(5) 3_755 ?
N4 C24 1.328(5) 2_645 ?
O1 Cd1 2.263(3) 13_646 ?
O2 Cd1 2.229(3) . ?
O3 Cd1 2.485(3) 18_436 ?
O4 Cd1 2.252(3) 18_436 ?
Cd1 O4 2.252(3) 17_656 ?
Cd1 O1 2.263(3) 13_646 ?
Cd1 O3 2.485(3) 17_656 ?
Cd1 C8 2.695(4) 17_656 ?

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 C1 O2 122.8(3) . . ?
O1 C1 C2 120.6(4) . . ?
O2 C1 C2 116.5(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 122.3(3) . . ?
C7 C2 C1 117.8(3) . . ?
C2 C3 C4 120.9(3) . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C9 122.7(4) . . ?
C3 C4 C9 119.1(4) . . ?
C6 C5 C4 121.0(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 C8 117.7(3) . . ?
C5 C6 C8 122.0(3) . . ?
C6 C7 C2 120.2(3) . . ?
O4 C8 O3 122.6(4) . . ?
O4 C8 C6 117.2(3) . . ?
O3 C8 C6 120.2(4) . . ?
O4 C8 Cd1 56.15(19) . 18_436 ?
O3 C8 Cd1 66.8(2) . 18_436 ?
C6 C8 Cd1 169.6(3) . 18_436 ?
C12 C9 C10 110.7(5) . . ?
C12 C9 C4 109.8(5) . . ?
C10 C9 C4 112.0(4) . . ?
C12 C9 C11 108.1(5) . . ?
C10 C9 C11 107.3(5) . . ?
C4 C9 C11 108.8(4) . . ?
N2 C13 C14 124.3(4) . . ?
C15 C14 C13 118.6(3) . . ?
C14 C15 C16 117.8(3) . . ?
C14 C15 C18 121.2(3) . . ?
C16 C15 C18 121.1(3) . . ?
C17 C16 C15 118.8(4) . . ?
N2 C17 C16 123.9(4) . . ?
N3 C18 N3 124.9(3) 2_535 . ?
N3 C18 C15 117.5(3) 2_535 . ?
N3 C18 C15 117.7(3) . . ?
N1 C19 C20 123.2(4) . . ?
C21 C20 C19 119.0(4) . . ?
C20 C21 C22 119.0(4) . . ?
C20 C21 C24 121.2(4) . . ?
C22 C21 C24 119.9(4) . . ?
C23 C22 C21 118.7(4) . . ?
N1 C23 C22 122.8(4) . . ?
N4 C24 N4 125.2(4) 3_765 . ?
N4 C24 C21 117.6(3) 3_765 . ?
N4 C24 C21 117.2(3) . . ?
C19 N1 C23 117.3(4) . . ?
C19 N1 Cd1 125.6(3) . . ?
C23 N1 Cd1 116.8(3) . . ?
C17 N2 C13 116.6(3) . . ?
C17 N2 Cd1 118.8(2) . . ?
C13 N2 Cd1 124.6(2) . . ?
C18 N3 C18 115.1(3) 3_755 . ?
C24 N4 C24 114.8(4) 2_645 . ?
C1 O1 Cd1 157.4(3) . 13_646 ?
C1 O2 Cd1 107.3(2) . . ?
C8 O3 Cd1 85.7(3) . 18_436 ?
C8 O4 Cd1 96.3(2) . 18_436 ?
O2 Cd1 O4 144.52(10) . 17_656 ?
O2 Cd1 O1 126.36(11) . 13_646 ?
O4 Cd1 O1 87.53(11) 17_656 13_646 ?
O2 Cd1 N1 91.23(10) . . ?
O4 Cd1 N1 97.15(11) 17_656 . ?
O1 Cd1 N1 93.85(12) 13_646 . ?
O2 Cd1 N2 84.52(10) . . ?
O4 Cd1 N2 88.52(11) 17_656 . ?
O1 Cd1 N2 85.64(11) 13_646 . ?
N1 Cd1 N2 174.29(11) . . ?
O2 Cd1 O3 91.98(10) . 17_656 ?
O4 Cd1 O3 54.89(10) 17_656 17_656 ?
O1 Cd1 O3 141.66(10) 13_646 17_656 ?
N1 Cd1 O3 84.69(13) . 17_656 ?
N2 Cd1 O3 99.23(13) . 17_656 ?
O2 Cd1 C8 118.00(11) . 17_656 ?
O4 Cd1 C8 27.55(11) 17_656 17_656 ?
O1 Cd1 C8 115.01(12) 13_646 17_656 ?
N1 Cd1 C8 92.85(12) . 17_656 ?
N2 Cd1 C8 92.52(11) . 17_656 ?
O3 Cd1 C8 27.46(11) 17_656 17_656 ?

_refine_diff_density_max         2.105
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1972933'
loop_
_audit_author_name
_audit_author_address
'Jian-Yong '
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-05-13 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            'C27 H22 Cd N6 O6'
_chemical_formula_weight         638.90

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                   15.9688(12)
_cell_length_b                   13.5758(11)
_cell_length_c                   24.2054(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.2450(10)
_cell_angle_gamma                90
_cell_volume                     5216.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2599
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      24.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.892
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            15691
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         27.736
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5991
_reflns_number_gt                3834
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0811P)²+5.3310P] 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         5991
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_restrained_S_all      0.826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.110 0.250 142 12 ' '
2 0.000 0.390 0.750 142 12 ' '
3 0.000 0.610 0.250 142 12 ' '
4 0.500 0.890 0.750 142 12 ' '
_platon_squeeze_details          
;
;


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 0.12940(2) 0.24670(2) 0.02115(2) 0.02514(11) Uani 1 1 d . . . . .
N1 N 0.2079(2) 0.3255(3) 0.09481(14) 0.0324(8) Uani 1 1 d . . . . .
N6 N 0.3448(2) 0.5818(3) 0.22176(14) 0.0348(8) Uani 1 1 d . . . . .
C15 C 0.2986(3) 0.4273(3) 0.18050(16) 0.0300(9) Uani 1 1 d . . . . .
O1 O 0.18242(19) 0.1008(2) 0.05007(13) 0.0410(8) Uani 1 1 d . . . . .
C12 C 0.4324(2) 0.4885(3) 0.30632(16) 0.0310(9) Uani 1 1 d . . . . .
N5 N 0.3902(2) 0.4322(3) 0.26718(14) 0.0372(9) Uani 1 1 d . . . . .
C25 C 0.4813(2) 0.4365(3) 0.35314(16) 0.0301(9) Uani 1 1 d . . . . .
C14 C 0.2558(3) 0.4771(3) 0.13644(17) 0.0417(11) Uani 1 1 d . . . . .
H14A H 0.2567 0.5455 0.1349 0.050 Uiso 1 1 calc R U . . .
N4 N 0.4346(2) 0.5869(3) 0.30634(14) 0.0345(8) Uani 1 1 d . . . . .
C16 C 0.2963(3) 0.3255(3) 0.18099(17) 0.0334(10) Uani 1 1 d . . . . .
H16A H 0.3257 0.2901 0.2097 0.040 Uiso 1 1 calc R U . . .
C1 C 0.2588(3) 0.0825(3) 0.04582(16) 0.0290(9) Uani 1 1 d . . . . .
C26 C 0.5128(3) 0.4869(3) 0.40103(17) 0.0354(10) Uani 1 1 d . . . . .
H26A H 0.5046 0.5545 0.4041 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2496(3) 0.2780(3) 0.13795(18) 0.0333(10) Uani 1 1 d . . . . .
H17A H 0.2467 0.2096 0.1388 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4958(3) 0.3362(3) 0.35060(17) 0.0347(10) Uani 1 1 d . . . . .
H24A H 0.4751 0.3002 0.3194 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3474(3) 0.4845(3) 0.22577(16) 0.0314(9) Uani 1 1 d . . . . .
C2 C 0.2846(2) -0.0244(3) 0.05373(15) 0.0266(8) Uani 1 1 d . . . . .
C13 C 0.2117(3) 0.4229(3) 0.09476(18) 0.0391(11) Uani 1 1 d . . . . .
H13A H 0.1831 0.4566 0.0650 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4302(3) 0.7953(4) 0.30342(18) 0.0377(11) Uani 1 1 d . . . . .
H19A H 0.4595 0.7655 0.3343 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2257(3) -0.0943(3) 0.06561(17) 0.0321(9) Uani 1 1 d . . . . .
H7A H 0.1708 -0.0742 0.0692 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3901(3) 0.6305(3) 0.26289(16) 0.0305(9) Uani 1 1 d . . . . .
C20 C 0.3891(3) 0.7386(3) 0.26101(16) 0.0327(10) Uani 1 1 d . . . . .
N2 N 0.3866(3) 0.9440(3) 0.25575(19) 0.0550(12) Uani 1 1 d . . . . .
C21 C 0.3470(3) 0.7882(4) 0.21573(19) 0.0448(12) Uani 1 1 d . . . . .
H21A H 0.3185 0.7533 0.1865 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3482(4) 0.8895(4) 0.2149(2) 0.0559(14) Uani 1 1 d . . . . .
H22A H 0.3207 0.9216 0.1842 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4267(3) 0.8958(4) 0.2989(2) 0.0468(12) Uani 1 1 d . . . . .
H18A H 0.4541 0.9328 0.3278 0.056 Uiso 1 1 calc R U . . .
O2 O 0.3132(2) 0.1439(2) 0.03614(13) 0.0430(8) Uani 1 1 d . . . . .
C3 C 0.3668(2) -0.0549(3) 0.04760(15) 0.0275(9) Uani 1 1 d . . . . .
H3A H 0.4069 -0.0091 0.0392 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5417(3) 0.2903(3) 0.39515(18) 0.0348(10) Uani 1 1 d . . . . .
H23A H 0.5525 0.2233 0.3927 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5562(3) 0.4351(3) 0.44356(18) 0.0390(11) Uani 1 1 d . . . . .
H27A H 0.5763 0.4690 0.4757 0.047 Uiso 1 1 calc R U . . .
N3 N 0.5711(2) 0.3379(3) 0.44128(13) 0.0315(8) Uani 1 1 d . . . . .
C4 C 0.3885(2) -0.1534(3) 0.05399(15) 0.0273(9) Uani 1 1 d . . . . .
C5 C 0.3286(3) -0.2224(3) 0.06635(17) 0.0292(9) Uani 1 1 d . . . . .
H5A H 0.3437 -0.2883 0.0707 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2463(3) -0.1931(3) 0.07225(17) 0.0309(9) Uani 1 1 d . . . . .
C9 C 0.1803(3) -0.2678(3) 0.0840(2) 0.0450(12) Uani 1 1 d . . . . .
H9A H 0.2053 -0.3321 0.0873 0.067 Uiso 1 1 calc R U . . .
H9B H 0.1580 -0.2510 0.1180 0.067 Uiso 1 1 calc R U . . .
H9C H 0.1356 -0.2677 0.0540 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4759(2) -0.1891(3) 0.04502(16) 0.0284(9) Uani 1 1 d . . . . .
O4 O 0.4965(2) -0.2752(2) 0.05714(14) 0.0428(8) Uani 1 1 d . . . . .
O3 O 0.5242(2) -0.1312(3) 0.02429(18) 0.0637(11) 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 O1 2.236(3) . ?
Cd1 O2 2.291(3) 7 ?
Cd1 N1 2.326(3) . ?
Cd1 N3 2.352(3) 8_455 ?
Cd1 O3 2.367(3) 3_455 ?
Cd1 O4 2.399(3) 3_455 ?
Cd1 C8 2.722(4) 3_455 ?
N1 C13 1.324(6) . ?
N1 C17 1.341(5) . ?
N6 C10 1.326(5) . ?
N6 C11 1.340(5) . ?
C15 C14 1.379(6) . ?
C15 C16 1.382(6) . ?
C15 C10 1.492(5) . ?
O1 C1 1.259(5) . ?
C12 N5 1.341(5) . ?
C12 N4 1.337(6) . ?
C12 C25 1.483(6) . ?
N5 C10 1.351(5) . ?
C25 C24 1.383(6) . ?
C25 C26 1.393(5) . ?
C14 C13 1.378(6) . ?
N4 C11 1.341(5) . ?
C16 C17 1.374(6) . ?
C1 O2 1.245(5) . ?
C1 C2 1.516(5) . ?
C26 C27 1.371(6) . ?
C24 C23 1.384(6) . ?
C2 C7 1.388(6) . ?
C2 C3 1.400(5) . ?
C19 C18 1.369(7) . ?
C19 C20 1.389(6) . ?
C7 C6 1.387(6) . ?
C11 C20 1.468(6) . ?
C20 C21 1.395(6) . ?
N2 C22 1.330(7) . ?
N2 C18 1.337(6) . ?
C21 C22 1.375(7) . ?
O2 Cd1 2.291(3) 7 ?
C3 C4 1.385(5) . ?
C23 N3 1.330(5) . ?
C27 N3 1.343(5) . ?
N3 Cd1 2.352(3) 8_556 ?
C4 C5 1.394(6) . ?
C4 C8 1.516(5) . ?
C5 C6 1.396(6) . ?
C6 C9 1.510(6) . ?
C8 O4 1.240(5) . ?
C8 O3 1.244(5) . ?
C8 Cd1 2.722(4) 3_545 ?
O4 Cd1 2.399(3) 3_545 ?
O3 Cd1 2.367(3) 3_545 ?

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 O2 126.96(12) . 7 ?
O1 Cd1 N1 90.77(12) . . ?
O2 Cd1 N1 87.00(12) 7 . ?
O1 Cd1 N3 85.84(12) . 8_455 ?
O2 Cd1 N3 88.16(12) 7 8_455 ?
N1 Cd1 N3 170.74(11) . 8_455 ?
O1 Cd1 O3 148.87(12) . 3_455 ?
O2 Cd1 O3 84.11(11) 7 3_455 ?
N1 Cd1 O3 88.77(13) . 3_455 ?
N3 Cd1 O3 98.58(13) 8_455 3_455 ?
O1 Cd1 O4 95.54(11) . 3_455 ?
O2 Cd1 O4 136.74(11) 7 3_455 ?
N1 Cd1 O4 101.73(12) . 3_455 ?
N3 Cd1 O4 87.19(12) 8_455 3_455 ?
O3 Cd1 O4 54.26(11) 3_455 3_455 ?
O1 Cd1 C8 122.43(12) . 3_455 ?
O2 Cd1 C8 110.46(12) 7 3_455 ?
N1 Cd1 C8 96.48(12) . 3_455 ?
N3 Cd1 C8 92.60(12) 8_455 3_455 ?
O3 Cd1 C8 27.17(12) 3_455 3_455 ?
O4 Cd1 C8 27.11(11) 3_455 3_455 ?
C13 N1 C17 117.6(4) . . ?
C13 N1 Cd1 118.7(3) . . ?
C17 N1 Cd1 123.8(3) . . ?
C10 N6 C11 115.3(4) . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 C10 119.2(4) . . ?
C16 C15 C10 121.7(4) . . ?
C1 O1 Cd1 119.1(3) . . ?
N5 C12 N4 125.6(4) . . ?
N5 C12 C25 116.8(4) . . ?
N4 C12 C25 117.7(4) . . ?
C12 N5 C10 113.5(4) . . ?
C24 C25 C26 118.3(4) . . ?
C24 C25 C12 120.8(4) . . ?
C26 C25 C12 120.9(4) . . ?
C13 C14 C15 118.4(4) . . ?
C12 N4 C11 115.4(4) . . ?
C17 C16 C15 118.4(4) . . ?
O2 C1 O1 125.9(4) . . ?
O2 C1 C2 118.6(4) . . ?
O1 C1 C2 115.5(4) . . ?
C27 C26 C25 118.7(4) . . ?
N1 C17 C16 123.1(4) . . ?
C23 C24 C25 119.1(4) . . ?
N6 C10 N5 126.0(4) . . ?
N6 C10 C15 117.1(4) . . ?
N5 C10 C15 116.9(4) . . ?
C7 C2 C3 119.0(4) . . ?
C7 C2 C1 120.0(4) . . ?
C3 C2 C1 121.0(4) . . ?
N1 C13 C14 123.5(4) . . ?
C18 C19 C20 118.8(4) . . ?
C2 C7 C6 121.9(4) . . ?
N6 C11 N4 124.3(4) . . ?
N6 C11 C20 117.8(4) . . ?
N4 C11 C20 117.9(4) . . ?
C19 C20 C21 117.4(4) . . ?
C19 C20 C11 121.9(4) . . ?
C21 C20 C11 120.7(4) . . ?
C22 N2 C18 116.9(5) . . ?
C22 C21 C20 119.2(5) . . ?
N2 C22 C21 123.4(5) . . ?
N2 C18 C19 124.2(5) . . ?
C1 O2 Cd1 151.9(3) . 7 ?
C4 C3 C2 119.9(4) . . ?
N3 C23 C24 122.9(4) . . ?
N3 C27 C26 123.4(4) . . ?
C23 N3 C27 117.6(4) . . ?
C23 N3 Cd1 121.7(3) . 8_556 ?
C27 N3 Cd1 120.1(3) . 8_556 ?
C3 C4 C5 120.3(4) . . ?
C3 C4 C8 121.0(4) . . ?
C5 C4 C8 118.6(4) . . ?
C4 C5 C6 120.4(4) . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 C9 120.6(4) . . ?
C5 C6 C9 120.8(4) . . ?
O4 C8 O3 122.1(4) . . ?
O4 C8 C4 119.5(4) . . ?
O3 C8 C4 118.4(4) . . ?
O4 C8 Cd1 61.8(2) . 3_545 ?
O3 C8 Cd1 60.3(2) . 3_545 ?
C4 C8 Cd1 176.0(3) . 3_545 ?
C8 O4 Cd1 91.1(2) . 3_545 ?
C8 O3 Cd1 92.5(3) . 3_545 ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1972932'
loop_
_audit_author_name
_audit_author_address
'Jian-Yong '
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-05-13 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 N7 O8'
_chemical_formula_weight         669.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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                   16.1586(6)
_cell_length_b                   13.6399(6)
_cell_length_c                   24.0329(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.622(3)
_cell_angle_gamma                90
_cell_volume                     5271.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3730
_cell_measurement_theta_min      4.256
_cell_measurement_theta_max      70.301

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   0.0767
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    7.208
_shelx_estimated_absorpt_T_min   0.266
_shelx_estimated_absorpt_T_max   0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10079
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.696
_diffrn_reflns_theta_max         70.609
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4956
_reflns_number_gt                4310
_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)+(0.1000P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4956
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.113 0.750 158 39 ' '
2 0.000 0.387 0.250 158 39 ' '
3 0.000 0.613 0.750 158 39 ' '
4 0.500 0.887 0.250 158 39 ' '
_platon_squeeze_details          
;
;

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 0.36747(2) 0.25484(2) 0.47583(2) 0.02151(15) Uani 1 1 d . . . . .
N1 N 0.2919(2) 0.1831(3) 0.40048(13) 0.0245(7) Uani 1 1 d . . . . .
O1 O 0.4984(2) 0.2678(2) 0.44280(15) 0.0340(7) Uani 1 1 d . . . . .
N5 N 0.1070(2) 0.0761(3) 0.22904(13) 0.0283(8) Uani 1 1 d . . . . .
C16 C 0.0638(3) 0.0182(3) 0.19166(16) 0.0264(9) Uani 1 1 d . . . . .
C15 C 0.2453(3) 0.0327(3) 0.35742(18) 0.0358(11) Uani 1 1 d . . . . .
H15A H 0.2451 -0.0355 0.3581 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0137(3) 0.0680(3) 0.14443(17) 0.0269(9) Uani 1 1 d . . . . .
N6 N 0.0622(2) -0.0798(3) 0.19202(14) 0.0270(8) Uani 1 1 d . . . . .
C13 C 0.2030(3) 0.1860(3) 0.31428(17) 0.0269(8) Uani 1 1 d . . . . .
H13A H 0.1745 0.2222 0.2857 0.032 Uiso 1 1 calc R U . . .
N4 N 0.1544(2) -0.0703(3) 0.27510(14) 0.0289(8) Uani 1 1 d . . . . .
C12 C -0.0143(3) 0.0168(3) 0.09623(17) 0.0289(9) Uani 1 1 d . . . . .
H12A H -0.0032 -0.0498 0.0929 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2008(3) 0.0835(3) 0.31414(17) 0.0275(9) Uani 1 1 d . . . . .
C10 C 0.1512(3) 0.0276(3) 0.26988(17) 0.0269(9) Uani 1 1 d . . . . .
C9 C 0.2898(3) 0.0852(3) 0.39937(17) 0.0299(9) Uani 1 1 d . . . . .
H9A H 0.3197 0.0509 0.4281 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0058(3) 0.1665(3) 0.14809(17) 0.0293(9) Uani 1 1 d . . . . .
H8A H 0.0113 0.2025 0.1800 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1102(3) -0.2280(3) 0.24018(18) 0.0262(9) Uani 1 1 d . . . . .
C6 C 0.1090(3) -0.1199(3) 0.23521(16) 0.0239(8) Uani 1 1 d . . . . .
C5 C 0.1502(3) -0.2726(3) 0.2871(2) 0.0364(11) Uani 1 1 d . . . . .
H5A H 0.1766 -0.2350 0.3159 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2491(3) 0.2319(3) 0.35862(19) 0.0242(8) Uani 1 1 d . . . . .
H4A H 0.2504 0.3000 0.3593 0.029 Uiso 1 1 calc R U . . .
C3 C 0.0713(3) -0.2876(3) 0.19823(18) 0.0305(9) Uani 1 1 d . . . . .
H3A H 0.0430 -0.2605 0.1663 0.037 Uiso 1 1 calc R U . . .
N3 N 0.1146(3) -0.4317(3) 0.25084(18) 0.0437(10) Uani 1 1 d . . . . .
C2 C 0.1503(4) -0.3737(4) 0.2907(2) 0.0444(12) Uani 1 1 d . . . . .
H2A H 0.1767 -0.4027 0.3227 0.053 Uiso 1 1 calc R U . . .
C1 C 0.0762(3) -0.3888(3) 0.2054(2) 0.0404(11) Uani 1 1 d . . . . .
H1A H 0.0513 -0.4286 0.1771 0.048 Uiso 1 1 calc R U . . .
O6 O 0.8803(3) 0.2424(3) 0.4284(2) 0.0539(12) Uani 1 1 d . . . . .
N7 N 0.8077(3) 0.2679(3) 0.42783(17) 0.0299(8) Uani 1 1 d . . . . .
O5 O 0.7861(2) 0.3533(2) 0.42669(15) 0.0422(8) Uani 1 1 d . . . . .
O2 O 0.4680(2) 0.1201(3) 0.47113(18) 0.0568(11) Uani 1 1 d . . . . .
C25 C 0.6638(2) 0.2201(3) 0.43792(16) 0.0217(8) Uani 1 1 d . . . . .
H25A H 0.6481 0.2855 0.4339 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6059(2) 0.1474(3) 0.44778(16) 0.0248(8) Uani 1 1 d . . . . .
C23 C 0.6302(2) 0.0502(3) 0.45358(16) 0.0244(8) Uani 1 1 d . . . . .
H23A H 0.5917 0.0027 0.4612 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7458(2) 0.1914(3) 0.43430(16) 0.0223(8) Uani 1 1 d . . . . .
C20 C 0.5174(3) 0.1808(3) 0.45416(17) 0.0298(9) Uani 1 1 d . . . . .
C30 C 0.7705(2) 0.0945(3) 0.43882(16) 0.0243(8) Uani 1 1 d . . . . .
H30A H 0.8256 0.0772 0.4357 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7122(2) 0.0236(3) 0.44807(15) 0.0228(8) Uani 1 1 d . . . . .
C33 C -0.0517(3) 0.2103(3) 0.10285(17) 0.0289(9) Uani 1 1 d . . . . .
H33A H -0.0650 0.2764 0.1055 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0590(3) 0.0673(3) 0.05342(18) 0.0289(9) Uani 1 1 d . . . . .
H34A H -0.0771 0.0329 0.0211 0.035 Uiso 1 1 calc R U . . .
N2 N -0.0777(2) 0.1628(3) 0.05561(14) 0.0257(7) Uani 1 1 d . . . . .
C28 C 0.7413(3) -0.0825(3) 0.45510(15) 0.0251(8) Uani 1 1 d . . . . .
O4 O 0.81642(18) -0.0971(2) 0.44747(13) 0.0323(7) Uani 1 1 d . . . . .
O3 O 0.6909(2) -0.1450(2) 0.46723(13) 0.0357(7) 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 O4 2.261(3) 3_455 ?
Cd1 O3 2.293(3) 5_656 ?
Cd1 N1 2.301(3) . ?
Cd1 N2 2.321(3) 8_556 ?
Cd1 O1 2.338(3) . ?
Cd1 O2 2.463(4) . ?
Cd1 C20 2.722(4) . ?
N1 C9 1.336(5) . ?
N1 C4 1.341(5) . ?
O1 C20 1.249(5) . ?
N5 C10 1.332(5) . ?
N5 C16 1.339(5) . ?
C16 N6 1.337(5) . ?
C16 C14 1.492(6) . ?
C15 C9 1.380(6) . ?
C15 C11 1.391(6) . ?
C14 C8 1.385(6) . ?
C14 C12 1.390(6) . ?
N6 C6 1.340(5) . ?
C13 C4 1.388(6) . ?
C13 C11 1.398(6) . ?
N4 C6 1.333(5) . ?
N4 C10 1.341(5) . ?
C12 C34 1.382(6) . ?
C11 C10 1.479(5) . ?
C8 C33 1.389(6) . ?
C7 C5 1.385(6) . ?
C7 C3 1.395(6) . ?
C7 C6 1.480(6) . ?
C5 C2 1.382(6) . ?
C3 C1 1.392(6) . ?
N3 C2 1.329(7) . ?
N3 C1 1.337(7) . ?
O6 N7 1.222(6) . ?
N7 O5 1.215(5) . ?
N7 C22 1.466(5) . ?
O2 C20 1.246(5) . ?
C25 C22 1.391(5) . ?
C25 C24 1.400(6) . ?
C24 C23 1.386(6) . ?
C24 C20 1.522(5) . ?
C23 C31 1.393(5) . ?
C22 C30 1.382(5) . ?
C30 C31 1.383(6) . ?
C31 C28 1.525(5) . ?
C33 N2 1.338(5) . ?
C34 N2 1.340(5) . ?
N2 Cd1 2.321(3) 8_455 ?
C28 O3 1.235(5) . ?
C28 O4 1.261(5) . ?
O4 Cd1 2.261(3) 3_545 ?
O3 Cd1 2.293(3) 5_656 ?

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 O3 127.16(12) 3_455 5_656 ?
O4 Cd1 N1 89.59(11) 3_455 . ?
O3 Cd1 N1 88.53(12) 5_656 . ?
O4 Cd1 N2 85.15(12) 3_455 8_556 ?
O3 Cd1 N2 88.21(12) 5_656 8_556 ?
N1 Cd1 N2 170.34(12) . 8_556 ?
O4 Cd1 O1 98.38(11) 3_455 . ?
O3 Cd1 O1 133.67(12) 5_656 . ?
N1 Cd1 O1 101.13(12) . . ?
N2 Cd1 O1 87.67(12) 8_556 . ?
O4 Cd1 O2 151.09(11) 3_455 . ?
O3 Cd1 O2 81.47(11) 5_656 . ?
N1 Cd1 O2 87.03(13) . . ?
N2 Cd1 O2 101.47(14) 8_556 . ?
O1 Cd1 O2 54.39(11) . . ?
O4 Cd1 C20 125.37(13) 3_455 . ?
O3 Cd1 C20 107.32(12) 5_656 . ?
N1 Cd1 C20 96.05(12) . . ?
N2 Cd1 C20 93.60(13) 8_556 . ?
O1 Cd1 C20 27.24(12) . . ?
O2 Cd1 C20 27.23(12) . . ?
C9 N1 C4 118.1(3) . . ?
C9 N1 Cd1 116.8(3) . . ?
C4 N1 Cd1 125.1(3) . . ?
C20 O1 Cd1 93.8(3) . . ?
C10 N5 C16 114.1(4) . . ?
N6 C16 N5 126.4(4) . . ?
N6 C16 C14 116.8(4) . . ?
N5 C16 C14 116.8(4) . . ?
C9 C15 C11 118.9(4) . . ?
C8 C14 C12 118.9(4) . . ?
C8 C14 C16 120.2(4) . . ?
C12 C14 C16 120.9(4) . . ?
C16 N6 C6 113.8(4) . . ?
C4 C13 C11 117.6(4) . . ?
C6 N4 C10 115.1(4) . . ?
C34 C12 C14 118.2(4) . . ?
C15 C11 C13 119.0(4) . . ?
C15 C11 C10 119.0(4) . . ?
C13 C11 C10 122.0(4) . . ?
N5 C10 N4 125.2(4) . . ?
N5 C10 C11 119.2(4) . . ?
N4 C10 C11 115.7(4) . . ?
N1 C9 C15 122.9(4) . . ?
C14 C8 C33 118.3(4) . . ?
C5 C7 C3 118.3(4) . . ?
C5 C7 C6 120.3(4) . . ?
C3 C7 C6 121.4(4) . . ?
N4 C6 N6 125.3(4) . . ?
N4 C6 C7 116.5(4) . . ?
N6 C6 C7 118.1(4) . . ?
C2 C5 C7 119.1(5) . . ?
N1 C4 C13 123.5(4) . . ?
C1 C3 C7 118.2(4) . . ?
C2 N3 C1 117.6(4) . . ?
N3 C2 C5 123.4(5) . . ?
N3 C1 C3 123.4(5) . . ?
O5 N7 O6 123.1(4) . . ?
O5 N7 C22 119.1(4) . . ?
O6 N7 C22 117.4(4) . . ?
C20 O2 Cd1 88.0(3) . . ?
C22 C25 C24 117.9(4) . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 C20 122.4(4) . . ?
C25 C24 C20 117.1(4) . . ?
C24 C23 C31 120.2(4) . . ?
C30 C22 C25 122.3(4) . . ?
C30 C22 N7 119.6(4) . . ?
C25 C22 N7 118.0(4) . . ?
O2 C20 O1 123.4(4) . . ?
O2 C20 C24 118.2(4) . . ?
O1 C20 C24 118.4(4) . . ?
O2 C20 Cd1 64.7(2) . . ?
O1 C20 Cd1 59.0(2) . . ?
C24 C20 Cd1 173.0(3) . . ?
C22 C30 C31 119.0(4) . . ?
C30 C31 C23 120.2(4) . . ?
C30 C31 C28 118.2(3) . . ?
C23 C31 C28 121.5(4) . . ?
N2 C33 C8 123.7(4) . . ?
N2 C34 C12 124.0(4) . . ?
C33 N2 C34 116.7(4) . . ?
C33 N2 Cd1 122.0(3) . 8_455 ?
C34 N2 Cd1 120.5(3) . 8_455 ?
O3 C28 O4 126.3(4) . . ?
O3 C28 C31 118.6(4) . . ?
O4 C28 C31 115.1(4) . . ?
C28 O4 Cd1 115.2(3) . 3_545 ?
C28 O3 Cd1 155.8(3) . 5_656 ?

_refine_diff_density_max         0.724
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1972935'
loop_
_audit_author_name
_audit_author_address
'Jian-Yong '
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-05-13 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            'C20 H12 Cd N4 O4'
_chemical_formula_weight         484.74

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   23.0883(6)
_cell_length_b                   23.0883(6)
_cell_length_c                   47.6538(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21999.5(14)
_cell_formula_units_Z            36
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5389
_cell_measurement_theta_min      3.413
_cell_measurement_theta_max      22.65

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             8640
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.921
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            17068
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.828
_diffrn_reflns_theta_max         29.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5653
_reflns_number_gt                2691
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0560P)²+20.8871P] 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         5653
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 -0.008 0.001 7954 1714 ' '
2 0.000 0.844 0.250 10 1 ' '
3 0.000 0.156 0.750 10 2 ' '
4 0.156 0.156 0.250 10 1 ' '
5 0.156 0.000 0.750 10 1 ' '
6 0.178 0.511 0.417 10 2 ' '
7 0.178 0.667 0.917 10 2 ' '
8 0.333 0.822 0.417 10 2 ' '
9 0.333 0.511 0.917 10 2 ' '
10 0.489 0.667 0.417 10 1 ' '
11 0.489 0.822 0.917 10 1 ' '
12 0.511 0.178 0.083 10 2 ' '
13 0.511 0.333 0.583 10 2 ' '
14 0.667 0.489 0.083 10 2 ' '
15 0.667 0.178 0.583 10 2 ' '
16 0.822 0.333 0.083 10 1 ' '
17 0.822 0.489 0.583 10 1 ' '
18 0.844 0.000 0.250 10 2 ' '
19 0.844 0.844 0.750 10 2 ' '
_platon_squeeze_details          
;
;

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 0.32733(2) 0.16097(2) 0.12396(2) 0.04264(17) Uani 1 1 d . . . . .
O1 O 0.3701(3) 0.1210(2) 0.08739(8) 0.0691(15) Uani 1 1 d . . . . .
O2 O 0.2930(2) 0.1449(2) 0.07667(7) 0.0593(12) Uani 1 1 d . . . . .
O3 O 0.4746(2) 0.0535(2) 0.01006(8) 0.0562(12) Uani 1 1 d . . . . .
O4 O 0.4468(2) 0.0597(2) -0.03331(7) 0.0516(11) Uani 1 1 d . . . . .
N1 N 0.4252(3) 0.2641(3) 0.12180(9) 0.0529(14) Uani 1 1 d . . . . .
N2 N 0.2361(3) 0.0580(3) 0.13382(9) 0.0502(13) Uani 1 1 d . . . . .
N3 N 0.6087(3) 0.2733(3) 0.12045(10) 0.0573(14) Uani 1 1 d . . . . .
C17 C 0.1210(4) -0.0608(4) 0.14093(16) 0.081(2) Uani 1 1 d . . . . .
H17A H 0.0818 -0.1014 0.1434 0.097 Uiso 1 1 calc R U . . .
C18 C 0.1817(4) -0.0588(4) 0.13993(17) 0.091(3) Uani 1 1 d . . . . .
H18A H 0.1840 -0.0976 0.1417 0.109 Uiso 1 1 calc R U . . .
C19 C 0.2382(3) 0.0017(4) 0.13632(13) 0.0616(18) Uani 1 1 d . . . . .
H19A H 0.2793 0.0036 0.1356 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4792(4) 0.3822(4) 0.11743(15) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.4756 0.4204 0.1159 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5402(4) 0.3864(4) 0.11772(14) 0.075(2) Uani 1 1 d . . . . .
H11A H 0.5792 0.4277 0.1164 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4230(4) 0.3198(4) 0.11952(13) 0.0645(19) Uani 1 1 d . . . . .
H13A H 0.3813 0.3169 0.1193 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1186(3) -0.0030(3) 0.13832(12) 0.0496(16) Uani 1 1 d . . . . .
C15 C 0.1775(3) 0.0541(3) 0.13557(11) 0.0485(15) Uani 1 1 d . . . . .
H15A H 0.1766 0.0939 0.1349 0.058 Uiso 1 1 calc R U . . .
C1 C 0.3334(3) 0.1261(3) 0.06975(11) 0.0436(15) Uani 1 1 d . . . . .
C10 C 0.5432(3) 0.3278(3) 0.12004(11) 0.0495(16) Uani 1 1 d . . . . .
C9 C 0.4849(3) 0.2685(3) 0.12223(11) 0.0525(16) Uani 1 1 d . . . . .
H9A H 0.4869 0.2294 0.1241 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3441(3) 0.0808(4) -0.01565(12) 0.061(2) Uani 1 1 d . . . . .
H5A H 0.3460 0.0714 -0.0345 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4401(3) 0.0630(3) -0.00741(11) 0.0376(13) Uani 1 1 d . . . . .
C6 C 0.3889(3) 0.0801(3) 0.00282(10) 0.0384(13) Uani 1 1 d . . . . .
C7 C 0.3840(3) 0.0938(2) 0.03073(10) 0.0367(13) Uani 1 1 d . . . . .
H7A H 0.4142 0.0935 0.0436 0.044 Uiso 1 1 calc R U . . .
N4 N -0.0014(3) -0.0595(3) 0.13943(10) 0.0564(14) Uani 1 1 d . . . . .
C20 C 0.0545(4) -0.0023(4) 0.13941(12) 0.0540(17) Uani 1 1 d . . . . .
C2 C 0.3358(3) 0.1079(3) 0.03999(10) 0.0416(14) Uani 1 1 d . . . . .
C4 C 0.2958(4) 0.0955(4) -0.00649(13) 0.081(3) Uani 1 1 d . . . . .
H4A H 0.2657 0.0964 -0.0192 0.098 Uiso 1 1 calc R U . . .
C3 C 0.2925(3) 0.1086(4) 0.02110(12) 0.063(2) Uani 1 1 d . . . . .
H3A H 0.2598 0.1181 0.0271 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6087(4) 0.3305(4) 0.12028(12) 0.0551(18) 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 O3 2.267(4) 16_544 ?
Cd1 O4 2.296(4) 34 ?
Cd1 N2 2.302(5) . ?
Cd1 N1 2.325(5) . ?
Cd1 O2 2.356(4) . ?
Cd1 O1 2.402(4) . ?
Cd1 C1 2.730(5) . ?
O1 C1 1.239(7) . ?
O2 C1 1.253(7) . ?
O3 C8 1.245(6) . ?
O3 Cd1 2.267(4) 16_544 ?
O4 C8 1.251(6) . ?
O4 Cd1 2.296(4) 28 ?
N1 C13 1.319(8) . ?
N1 C9 1.330(7) . ?
N2 C15 1.314(7) . ?
N2 C19 1.329(8) . ?
N3 C14 1.349(8) 2_655 ?
N3 C14 1.322(7) . ?
C17 C16 1.369(9) . ?
C17 C18 1.378(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.364(9) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C12 C11 1.361(9) . ?
C12 C13 1.378(9) . ?
C12 H12A 0.9300 . ?
C11 C10 1.393(9) . ?
C11 H11A 0.9300 . ?
C13 H13A 0.9300 . ?
C16 C15 1.345(8) . ?
C16 C20 1.489(9) . ?
C15 H15A 0.9300 . ?
C1 C2 1.489(7) . ?
C10 C9 1.362(8) . ?
C10 C14 1.484(9) . ?
C9 H9A 0.9300 . ?
C5 C6 1.365(7) . ?
C5 C4 1.389(8) . ?
C5 H5A 0.9300 . ?
C8 C6 1.502(7) . ?
C6 C7 1.385(6) . ?
C7 C2 1.379(7) . ?
C7 H7A 0.9300 . ?
N4 C20 1.340(7) 3 ?
N4 C20 1.306(7) . ?
C20 N4 1.340(7) 2 ?
C2 C3 1.352(8) . ?
C4 C3 1.360(7) . ?
C4 H4A 0.9300 . ?
C3 H3A 0.9300 . ?
C14 N3 1.349(8) 3_665 ?

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 O4 123.09(13) 16_544 34 ?
O3 Cd1 N2 89.19(17) 16_544 . ?
O4 Cd1 N2 94.91(16) 34 . ?
O3 Cd1 N1 81.91(17) 16_544 . ?
O4 Cd1 N1 86.50(17) 34 . ?
N2 Cd1 N1 170.16(16) . . ?
O3 Cd1 O2 144.53(15) 16_544 . ?
O4 Cd1 O2 92.37(14) 34 . ?
N2 Cd1 O2 88.32(16) . . ?
N1 Cd1 O2 101.37(16) . . ?
O3 Cd1 O1 90.81(14) 16_544 . ?
O4 Cd1 O1 144.67(14) 34 . ?
N2 Cd1 O1 95.22(17) . . ?
N1 Cd1 O1 89.14(17) . . ?
O2 Cd1 O1 54.25(14) . . ?
O3 Cd1 C1 117.66(17) 16_544 . ?
O4 Cd1 C1 118.80(16) 34 . ?
N2 Cd1 C1 92.53(17) . . ?
N1 Cd1 C1 95.32(17) . . ?
O2 Cd1 C1 27.28(16) . . ?
O1 Cd1 C1 26.98(15) . . ?
C1 O1 Cd1 91.4(4) . . ?
C1 O2 Cd1 93.2(3) . . ?
C8 O3 Cd1 154.9(4) . 16_544 ?
C8 O4 Cd1 110.5(3) . 28 ?
C13 N1 C9 118.1(6) . . ?
C13 N1 Cd1 120.7(5) . . ?
C9 N1 Cd1 121.2(5) . . ?
C15 N2 C19 117.8(6) . . ?
C15 N2 Cd1 117.6(4) . . ?
C19 N2 Cd1 124.5(4) . . ?
C14 N3 C14 115.8(7) 2_655 . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 118.3(7) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
N2 C19 C18 122.0(7) . . ?
N2 C19 H19A 119.0 . . ?
C18 C19 H19A 119.0 . . ?
C11 C12 C13 118.4(7) . . ?
C11 C12 H12A 120.8 . . ?
C13 C12 H12A 120.8 . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
N1 C13 C12 123.3(7) . . ?
N1 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C15 C16 C17 116.8(6) . . ?
C15 C16 C20 121.1(6) . . ?
C17 C16 C20 122.2(6) . . ?
N2 C15 C16 125.1(6) . . ?
N2 C15 H15A 117.4 . . ?
C16 C15 H15A 117.4 . . ?
O1 C1 O2 121.1(5) . . ?
O1 C1 C2 119.8(5) . . ?
O2 C1 C2 119.2(5) . . ?
O1 C1 Cd1 61.6(3) . . ?
O2 C1 Cd1 59.5(3) . . ?
C2 C1 Cd1 178.6(5) . . ?
C9 C10 C11 118.7(7) . . ?
C9 C10 C14 121.0(6) . . ?
C11 C10 C14 120.3(7) . . ?
N1 C9 C10 122.7(6) . . ?
N1 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
O3 C8 O4 122.7(5) . . ?
O3 C8 C6 119.0(5) . . ?
O4 C8 C6 118.3(5) . . ?
C5 C6 C7 117.9(5) . . ?
C5 C6 C8 119.6(5) . . ?
C7 C6 C8 122.5(5) . . ?
C2 C7 C6 121.9(5) . . ?
C2 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C20 N4 C20 114.7(7) 3 . ?
N4 C20 N4 125.3(7) 2 . ?
N4 C20 C16 116.3(7) 2 . ?
N4 C20 C16 118.4(7) . . ?
C3 C2 C7 118.6(5) . . ?
C3 C2 C1 119.9(5) . . ?
C7 C2 C1 121.3(5) . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
N3 C14 N3 124.2(7) 3_665 . ?
N3 C14 C10 117.9(7) 3_665 . ?
N3 C14 C10 117.9(8) . . ?

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
C16 C17 C18 C19 0.0(12) . . . . ?
C15 N2 C19 C18 1.5(9) . . . . ?
Cd1 N2 C19 C18 -174.6(5) . . . . ?
C17 C18 C19 N2 0.1(12) . . . . ?
C13 C12 C11 C10 0.1(11) . . . . ?
C9 N1 C13 C12 0.3(9) . . . . ?
Cd1 N1 C13 C12 -178.3(5) . . . . ?
C11 C12 C13 N1 0.1(11) . . . . ?
C18 C17 C16 C15 -1.7(11) . . . . ?
C18 C17 C16 C20 -179.6(7) . . . . ?
C19 N2 C15 C16 -3.5(9) . . . . ?
Cd1 N2 C15 C16 172.9(4) . . . . ?
C17 C16 C15 N2 3.6(9) . . . . ?
C20 C16 C15 N2 -178.4(5) . . . . ?
Cd1 O1 C1 O2 -2.1(6) . . . . ?
Cd1 O1 C1 C2 179.7(5) . . . . ?
Cd1 O2 C1 O1 2.1(7) . . . . ?
Cd1 O2 C1 C2 -179.6(5) . . . . ?
C12 C11 C10 C9 -0.7(9) . . . . ?
C12 C11 C10 C14 179.7(6) . . . . ?
C13 N1 C9 C10 -0.9(8) . . . . ?
Cd1 N1 C9 C10 177.7(4) . . . . ?
C11 C10 C9 N1 1.1(9) . . . . ?
C14 C10 C9 N1 -179.3(5) . . . . ?
Cd1 O3 C8 O4 -103.4(9) 16_544 . . . ?
Cd1 O3 C8 C6 77.5(10) 16_544 . . . ?
Cd1 O4 C8 O3 16.3(7) 28 . . . ?
Cd1 O4 C8 C6 -164.6(4) 28 . . . ?
C4 C5 C6 C7 0.5(10) . . . . ?
C4 C5 C6 C8 179.0(7) . . . . ?
O3 C8 C6 C5 -170.3(6) . . . . ?
O4 C8 C6 C5 10.6(8) . . . . ?
O3 C8 C6 C7 8.1(8) . . . . ?
O4 C8 C6 C7 -171.0(5) . . . . ?
C5 C6 C7 C2 0.0(9) . . . . ?
C8 C6 C7 C2 -178.4(5) . . . . ?
C20 N4 C20 N4 0.2(12) 3 . . 2 ?
C20 N4 C20 C16 -177.7(3) 3 . . . ?
C15 C16 C20 N4 -4.4(8) . . . 2 ?
C17 C16 C20 N4 173.5(6) . . . 2 ?
C15 C16 C20 N4 173.7(6) . . . . ?
C17 C16 C20 N4 -8.4(9) . . . . ?
C6 C7 C2 C3 -0.3(9) . . . . ?
C6 C7 C2 C1 -176.7(5) . . . . ?
O1 C1 C2 C3 175.0(6) . . . . ?
O2 C1 C2 C3 -3.2(9) . . . . ?
O1 C1 C2 C7 -8.7(9) . . . . ?
O2 C1 C2 C7 173.1(6) . . . . ?
C6 C5 C4 C3 -0.7(13) . . . . ?
C7 C2 C3 C4 0.2(11) . . . . ?
C1 C2 C3 C4 176.6(7) . . . . ?
C5 C4 C3 C2 0.3(13) . . . . ?
C14 N3 C14 N3 -1.2(12) 2_655 . . 3_665 ?
C14 N3 C14 C10 179.1(3) 2_655 . . . ?
C9 C10 C14 N3 -174.4(5) . . . 3_665 ?
C11 C10 C14 N3 5.2(8) . . . 3_665 ?
C9 C10 C14 N3 5.2(8) . . . . ?
C11 C10 C14 N3 -175.1(6) . . . . ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1972934'
loop_
_audit_author_name
_audit_author_address
'Jian-Yong '
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-05-13 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 H18 Cd N6 O5.50'
_chemical_formula_weight         614.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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                   15.6834(5)
_cell_length_b                   13.4629(4)
_cell_length_c                   23.9857(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.290(3)
_cell_angle_gamma                90
_cell_volume                     5042.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4539
_cell_measurement_theta_min      4.3370
_cell_measurement_theta_max      70.4710

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    7.386
_shelx_estimated_absorpt_T_min   0.334
_shelx_estimated_absorpt_T_max   0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54373
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9893
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.701
_diffrn_reflns_theta_max         70.978
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4788
_reflns_number_gt                4063
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)+(0.0718P)²+22.9587P] 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         4788
_refine_ls_number_parameters     369
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_restrained_S_all      0.809
_refine_ls_shift/su_max          0.004
_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 0.37168(2) 1.24734(2) 0.48097(2) 0.01740(10) Uani 1 1 d . . . . .
N1 N 0.29276(17) 1.3279(2) 0.40835(11) 0.0244(6) Uani 1 1 d . . . . .
C12 C 0.2021(2) 1.4326(2) 0.32240(13) 0.0243(7) Uani 1 1 d . . . . .
C16 C 0.2467(2) 1.4823(2) 0.36649(14) 0.0291(7) Uani 1 1 d . . . . .
H16A H 0.2468 1.5513 0.3678 0.035 Uiso 1 1 calc R U . . .
N5 N 0.11263(17) 1.4369(2) 0.23521(11) 0.0245(6) Uani 1 1 d . . . . .
C23 C -0.0140(2) 1.4893(2) 0.10158(13) 0.0243(7) Uani 1 1 d . . . . .
H23A H -0.0092 1.5581 0.0993 0.029 Uiso 1 1 calc R U . . .
C22 C 0.02235(19) 1.4379(2) 0.14822(13) 0.0217(6) Uani 1 1 d . . . . .
C13 C 0.2034(2) 1.3293(2) 0.32201(13) 0.0243(7) Uani 1 1 d . . . . .
H13A H 0.1736 1.2937 0.2932 0.029 Uiso 1 1 calc R U . . .
C11 C 0.07045(19) 1.4915(2) 0.19507(13) 0.0222(6) Uani 1 1 d . . . . .
N6 N 0.06782(17) 1.5911(2) 0.19406(11) 0.0231(6) Uani 1 1 d . . . . .
O2 O 0.48027(16) 1.3635(2) 0.47578(15) 0.0532(9) Uani 1 1 d . . . . .
C14 C 0.2500(2) 1.2807(2) 0.36568(14) 0.0249(7) Uani 1 1 d . . . . .
H14A H 0.2516 1.2117 0.3652 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1545(2) 1.4891(2) 0.27646(13) 0.0231(6) Uani 1 1 d . . . . .
O1 O 0.50663(15) 1.21753(18) 0.44205(11) 0.0306(5) Uani 1 1 d . . . . .
N4 N 0.15707(18) 1.5877(2) 0.27968(11) 0.0233(6) Uani 1 1 d . . . . .
C21 C 0.0693(2) 1.8008(3) 0.19669(13) 0.0269(7) Uani 1 1 d . . . . .
H21A H 0.0388 1.7698 0.1665 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1128(2) 1.6351(2) 0.23776(12) 0.0224(6) Uani 1 1 d . . . . .
C15 C 0.2911(2) 1.4277(2) 0.40870(14) 0.0302(7) Uani 1 1 d . . . . .
H15A H 0.3209 1.4613 0.4383 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1576(2) 1.7955(3) 0.28335(14) 0.0305(8) Uani 1 1 d . . . . .
H18A H 0.1877 1.7610 0.3124 0.037 Uiso 1 1 calc R U . . .
N3 N 0.1145(2) 1.9525(2) 0.24281(13) 0.0376(7) Uani 1 1 d . . . . .
C17 C 0.1129(2) 1.7451(2) 0.23903(14) 0.0235(7) Uani 1 1 d . . . . .
C20 C 0.0724(3) 1.9030(3) 0.20050(15) 0.0331(8) Uani 1 1 d . . . . .
H20A H 0.0435 1.9397 0.1718 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1558(3) 1.8983(3) 0.28297(15) 0.0360(9) Uani 1 1 d . . . . .
H19A H 0.1855 1.9315 0.3127 0.043 Uiso 1 1 calc R U . . .
C1 C 0.5299(2) 1.3037(2) 0.45461(13) 0.0240(7) Uani 1 1 d . . . . .
C4 C 0.7626(2) 1.3011(3) 0.42538(15) 0.0278(7) Uani 1 1 d . . . . .
H4A H 0.8035 1.2553 0.4163 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6793(2) 1.2697(2) 0.43214(14) 0.0247(7) Uani 1 1 d . . . . .
H3A H 0.6649 1.2030 0.4275 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7843(2) 1.4008(2) 0.43220(14) 0.0250(7) Uani 1 1 d . . . . .
H5A H 0.8400 1.4215 0.4285 0.030 Uiso 1 1 calc R U . . .
C2 C 0.61833(19) 1.3376(2) 0.44570(12) 0.0211(6) Uani 1 1 d . . . . .
C26 C 0.0132(2) 1.3351(2) 0.14989(14) 0.0280(7) Uani 1 1 d . . . . .
H26A H 0.0376 1.2988 0.1803 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0572(2) 1.4358(2) 0.05878(13) 0.0243(7) Uani 1 1 d . . . . .
H24A H -0.0804 1.4701 0.0273 0.029 Uiso 1 1 calc R U . . .
C7 C 0.63949(19) 1.4382(2) 0.45174(12) 0.0197(6) Uani 1 1 d . . . . .
H7A H 0.5982 1.4838 0.4605 0.024 Uiso 1 1 calc R U . . .
C6 C 0.72226(19) 1.4701(2) 0.44466(12) 0.0204(6) Uani 1 1 d . . . . .
C25 C -0.0327(2) 1.2882(3) 0.10564(14) 0.0280(7) Uani 1 1 d . . . . .
H25A H -0.0399 1.2197 0.1074 0.034 Uiso 1 1 calc R U . . .
N2 N -0.06751(17) 1.33661(19) 0.06032(11) 0.0226(5) Uani 1 1 d . . . . .
C8 C 0.7454(2) 1.5784(2) 0.45293(12) 0.0213(6) Uani 1 1 d . . . . .
O3 O 0.82335(14) 1.59967(16) 0.44958(10) 0.0272(5) Uani 1 1 d . . . . .
O4 O 0.68805(15) 1.63901(16) 0.46239(10) 0.0284(5) Uani 1 1 d . . . . .
O5 O 0.5537(3) 1.4350(4) 0.5844(2) 0.0351(11) Uani 0.5 1 d . . P . .
O7 O 0.0657(6) 2.1632(4) 0.2552(3) 0.0617(18) Uani 0.5 1 d D . P . .
O6 O 0.1019(5) 2.1466(5) 0.1968(4) 0.071(2) Uani 0.5 1 d D . P . .
HW6A H 0.109(7) 2.108(8) 0.225(3) 0.23(6) Uiso 1 1 d D . . . .
HW7A H 0.032(8) 2.127(9) 0.272(6) 0.35(10) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.234(2) 3_445 ?
Cd1 O4 2.302(2) 5_686 ?
Cd1 N1 2.312(3) . ?
Cd1 O2 2.324(2) . ?
Cd1 N2 2.340(3) 8_576 ?
Cd1 O1 2.424(2) . ?
Cd1 C1 2.725(3) . ?
N1 C14 1.332(4) . ?
N1 C15 1.343(4) . ?
C12 C16 1.385(5) . ?
C12 C13 1.391(5) . ?
C12 C9 1.483(4) . ?
C16 C15 1.386(5) . ?
N5 C9 1.336(4) . ?
N5 C11 1.337(4) . ?
C23 C24 1.380(4) . ?
C23 C22 1.392(4) . ?
C22 C26 1.392(5) . ?
C22 C11 1.482(4) . ?
C13 C14 1.385(4) . ?
C11 N6 1.341(4) . ?
N6 C10 1.346(4) . ?
O2 C1 1.259(4) . ?
C9 N4 1.329(4) . ?
O1 C1 1.245(4) . ?
N4 C10 1.331(4) . ?
C21 C20 1.380(5) . ?
C21 C17 1.390(5) . ?
C10 C17 1.482(4) . ?
C18 C19 1.384(5) . ?
C18 C17 1.394(5) . ?
N3 C19 1.329(5) . ?
N3 C20 1.336(5) . ?
C1 C2 1.493(4) . ?
C4 C5 1.391(5) . ?
C4 C3 1.395(5) . ?
C3 C2 1.384(5) . ?
C5 C6 1.400(4) . ?
C2 C7 1.399(4) . ?
C26 C25 1.380(5) . ?
C24 N2 1.347(4) . ?
C7 C6 1.393(4) . ?
C6 C8 1.511(4) . ?
C25 N2 1.340(4) . ?
N2 Cd1 2.340(3) 8_475 ?
C8 O4 1.251(4) . ?
C8 O3 1.265(4) . ?
O3 Cd1 2.234(2) 3 ?
O4 Cd1 2.302(2) 5_686 ?
O7 O6 1.577(12) . ?

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 O4 130.29(8) 3_445 5_686 ?
O3 Cd1 N1 91.27(9) 3_445 . ?
O4 Cd1 N1 85.07(9) 5_686 . ?
O3 Cd1 O2 143.95(9) 3_445 . ?
O4 Cd1 O2 85.67(8) 5_686 . ?
N1 Cd1 O2 89.31(11) . . ?
O3 Cd1 N2 86.82(9) 3_445 8_576 ?
O4 Cd1 N2 89.92(9) 5_686 8_576 ?
N1 Cd1 N2 171.59(9) . 8_576 ?
O2 Cd1 N2 97.06(11) . 8_576 ?
O3 Cd1 O1 90.23(8) 3_445 . ?
O4 Cd1 O1 138.99(8) 5_686 . ?
N1 Cd1 O1 102.32(9) . . ?
O2 Cd1 O1 54.59(8) . . ?
N2 Cd1 O1 85.89(9) 8_576 . ?
O3 Cd1 C1 117.24(9) 3_445 . ?
O4 Cd1 C1 112.39(9) 5_686 . ?
N1 Cd1 C1 97.49(10) . . ?
O2 Cd1 C1 27.44(9) . . ?
N2 Cd1 C1 90.66(10) 8_576 . ?
O1 Cd1 C1 27.18(9) . . ?
C14 N1 C15 118.3(3) . . ?
C14 N1 Cd1 123.5(2) . . ?
C15 N1 Cd1 118.3(2) . . ?
C16 C12 C13 118.8(3) . . ?
C16 C12 C9 120.3(3) . . ?
C13 C12 C9 121.0(3) . . ?
C12 C16 C15 119.1(3) . . ?
C9 N5 C11 114.9(3) . . ?
C24 C23 C22 118.3(3) . . ?
C23 C22 C26 118.8(3) . . ?
C23 C22 C11 120.6(3) . . ?
C26 C22 C11 120.6(3) . . ?
C14 C13 C12 118.3(3) . . ?
N5 C11 N6 125.1(3) . . ?
N5 C11 C22 117.5(3) . . ?
N6 C11 C22 117.4(3) . . ?
C11 N6 C10 114.4(3) . . ?
C1 O2 Cd1 94.30(19) . . ?
N1 C14 C13 123.3(3) . . ?
N4 C9 N5 125.3(3) . . ?
N4 C9 C12 117.3(3) . . ?
N5 C9 C12 117.4(3) . . ?
C1 O1 Cd1 90.00(19) . . ?
C9 N4 C10 115.1(3) . . ?
C20 C21 C17 118.5(3) . . ?
N4 C10 N6 125.3(3) . . ?
N4 C10 C17 117.7(3) . . ?
N6 C10 C17 117.1(3) . . ?
N1 C15 C16 122.3(3) . . ?
C19 C18 C17 118.2(3) . . ?
C19 N3 C20 116.7(3) . . ?
C21 C17 C18 118.3(3) . . ?
C21 C17 C10 121.6(3) . . ?
C18 C17 C10 120.1(3) . . ?
N3 C20 C21 124.1(3) . . ?
N3 C19 C18 124.2(3) . . ?
O1 C1 O2 121.0(3) . . ?
O1 C1 C2 120.4(3) . . ?
O2 C1 C2 118.6(3) . . ?
O1 C1 Cd1 62.82(17) . . ?
O2 C1 Cd1 58.26(16) . . ?
C2 C1 Cd1 174.7(2) . . ?
C5 C4 C3 120.0(3) . . ?
C2 C3 C4 120.1(3) . . ?
C4 C5 C6 120.1(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 119.7(3) . . ?
C25 C26 C22 118.8(3) . . ?
N2 C24 C23 123.3(3) . . ?
C6 C7 C2 120.1(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 C8 119.8(3) . . ?
C5 C6 C8 120.5(3) . . ?
N2 C25 C26 123.1(3) . . ?
C25 N2 C24 117.7(3) . . ?
C25 N2 Cd1 122.0(2) . 8_475 ?
C24 N2 Cd1 119.9(2) . 8_475 ?
O4 C8 O3 125.4(3) . . ?
O4 C8 C6 119.0(3) . . ?
O3 C8 C6 115.6(3) . . ?
C8 O3 Cd1 118.7(2) . 3 ?
C8 O4 Cd1 151.6(2) . 5_686 ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.090

