# 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_CUST-531
_database_code_depnum_ccdc_archive 'CCDC 2040004'
loop_
_audit_author_name
_audit_author_address
'Mingyue Fan'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_audit_creation_date             2020-07-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        CUST-531
_chemical_formula_moiety         'C25 H21 Cd N4 O5'
_chemical_formula_sum            'C25 H21 Cd N4 O5'
_chemical_formula_weight         569.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.460(14)
_cell_length_b                   10.231(10)
_cell_length_c                   18.54(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.34(2)
_cell_angle_gamma                90
_cell_volume                     2362(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1439
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13589
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.293
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2857
_reflns_number_total             4258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+1.9102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C23 \\sim N4 \\sim C24 \\sim C25: within 3.8A with sigma of 0.005 and sigma for
terminal atoms of 0.01
O5 \\sim C23 \\sim N4 \\sim C25 \\sim C24: within 3.8A with sigma of 0.005 and
sigma for terminal atoms of 0.01
3.a Rotating group:
 N3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.52216(4) 0.65208(4) 0.42774(3) 0.0441(2) Uani 1 1 d . . . . .
O1 O 0.5780(4) -0.2054(4) 0.3384(2) 0.0496(12) Uani 1 1 d . . . . .
O2 O 0.5134(4) -0.1166(5) 0.4348(3) 0.0631(15) Uani 1 1 d . . . . .
O3 O 0.5936(5) 0.4847(4) 0.3710(3) 0.0746(17) Uani 1 1 d . . . . .
O4 O 0.5147(6) 0.3750(5) 0.4533(3) 0.0786(19) Uani 1 1 d . . . . .
N1 N 0.1729(5) 0.5884(6) 0.4195(3) 0.0541(16) Uani 1 1 d . . . . .
N2 N 0.3433(5) 0.6327(5) 0.3973(4) 0.0583(17) Uani 1 1 d . . . . .
C1 C 0.5679(5) 0.1341(5) 0.3876(3) 0.0391(15) Uani 1 1 d . . . . .
H1 H 0.535761 0.127745 0.431854 0.047 Uiso 1 1 calc R . . . .
C2 C 0.5955(5) 0.2556(6) 0.3597(3) 0.0388(15) Uani 1 1 d . . . . .
C3 C 0.5892(5) 0.0237(6) 0.3482(3) 0.0399(15) Uani 1 1 d . . . . .
C4 C 0.6686(6) 0.1517(6) 0.2559(4) 0.0464(17) Uani 1 1 d . . . . .
N3 N 0.7154(6) 0.1605(6) 0.1883(4) 0.071(2) Uani 1 1 d . . . . .
H3A H 0.693154 0.096620 0.161073 0.085 Uiso 1 1 d GR . . . .
H3B H 0.696710 0.233497 0.167961 0.085 Uiso 1 1 d GR . . . .
O5 O 0.6984(7) 0.6892(7) 0.4786(5) 0.114(2) Uani 1 1 d . U . . .
C5 C 0.6374(5) 0.0335(6) 0.2829(3) 0.0427(16) Uani 1 1 d . . . . .
H5 H 0.649125 -0.041984 0.256356 0.051 Uiso 1 1 calc R . . . .
C6 C 0.6461(5) 0.2633(6) 0.2946(4) 0.0471(17) Uani 1 1 d . . . . .
H6 H 0.665133 0.344641 0.276664 0.057 Uiso 1 1 calc R . . . .
C7 C 0.5676(6) 0.3793(6) 0.3980(4) 0.0455(17) Uani 1 1 d . . . . .
C8 C 0.5581(6) -0.1075(6) 0.3763(4) 0.0426(16) Uani 1 1 d . . . . .
C9 C 0.0840(6) 0.5407(7) 0.4600(4) 0.0542(19) Uani 1 1 d . . . . .
C10 C 0.1689(7) 0.6819(8) 0.3645(4) 0.056(2) Uani 1 1 d . . . . .
C11 C -0.0655(6) 0.3970(7) 0.4746(4) 0.0520(18) Uani 1 1 d . . . . .
C12 C 0.2761(6) 0.7072(8) 0.3499(4) 0.0541(18) Uani 1 1 d . . . . .
C13 C 0.0228(6) 0.4402(8) 0.4333(4) 0.0571(19) Uani 1 1 d . . . . .
C14 C 0.0844(7) 0.7430(10) 0.3282(5) 0.079(3) Uani 1 1 d . . . . .
H14 H 0.013432 0.723592 0.337677 0.095 Uiso 1 1 calc R . . . .
C15 C -0.1286(7) 0.2909(8) 0.4461(5) 0.067(2) Uani 1 1 d . . . . .
H15 H -0.187073 0.261930 0.471268 0.080 Uiso 1 1 calc R . . . .
C16 C 0.2769(6) 0.5679(7) 0.4370(4) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.300064 0.512400 0.474211 0.075 Uiso 1 1 calc R . . . .
C17 C -0.1059(8) 0.2321(9) 0.3841(5) 0.077(3) Uani 1 1 d . . . . .
H17 H -0.146502 0.160845 0.367911 0.092 Uiso 1 1 calc R . . . .
C18 C 0.3000(8) 0.7957(10) 0.2984(5) 0.084(3) Uani 1 1 d . . . . .
H18 H 0.370787 0.811683 0.286933 0.100 Uiso 1 1 calc R . . . .
C19 C -0.0209(9) 0.2774(9) 0.3435(5) 0.084(3) Uani 1 1 d . . . . .
H19 H -0.007542 0.237861 0.299568 0.101 Uiso 1 1 calc R . . . .
C20 C 0.2154(8) 0.8620(10) 0.2632(6) 0.096(4) Uani 1 1 d . . . . .
H20 H 0.229825 0.926125 0.229379 0.116 Uiso 1 1 calc R . . . .
C21 C 0.1099(8) 0.8330(11) 0.2780(6) 0.098(4) Uani 1 1 d . . . . .
H21 H 0.054809 0.876755 0.252742 0.118 Uiso 1 1 calc R . . . .
C22 C 0.0415(8) 0.3773(8) 0.3670(5) 0.073(2) Uani 1 1 d . . . . .
H22 H 0.097647 0.405403 0.339327 0.087 Uiso 1 1 calc R . . . .
N4 N 0.7770(10) 0.8671(9) 0.5260(7) 0.123(2) Uani 1 1 d . U . . .
C23 C 0.7062(11) 0.7799(12) 0.5191(8) 0.127(2) Uani 1 1 d . U . . .
H23 H 0.650674 0.787112 0.550936 0.153 Uiso 1 1 calc R . . . .
C24 C 0.8587(13) 0.8740(12) 0.4706(9) 0.147(3) Uani 1 1 d . U . . .
H24A H 0.928619 0.883708 0.493615 0.220 Uiso 1 1 calc GR . . . .
H24B H 0.843939 0.947487 0.439547 0.220 Uiso 1 1 calc GR . . . .
H24C H 0.856565 0.795105 0.442467 0.220 Uiso 1 1 calc GR . . . .
C25 C 0.7748(11) 0.9747(13) 0.5699(8) 0.153(3) Uani 1 1 d . U . . .
H25A H 0.742430 1.046553 0.543757 0.229 Uiso 1 1 calc GR . . . .
H25B H 0.846755 0.997594 0.585508 0.229 Uiso 1 1 calc GR . . . .
H25C H 0.733561 0.955391 0.611208 0.229 Uiso 1 1 calc GR . . . .


_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 2.335(5) 1_565 ?
Cd1 O2 2.373(5) 1_565 ?
Cd1 O3 2.216(5) . ?
Cd1 O4 2.288(6) 3_666 ?
Cd1 N2 2.285(7) . ?
Cd1 O5 2.385(8) . ?
Cd1 C8 2.683(7) 1_565 ?
O1 C8 1.255(8) . ?
O2 C8 1.243(8) . ?
O3 C7 1.238(8) . ?
O4 C7 1.243(9) . ?
N1 C9 1.448(8) . ?
N1 C10 1.397(9) . ?
N1 C16 1.340(9) . ?
N2 C12 1.412(10) . ?
N2 C16 1.309(9) . ?
C1 C2 1.395(8) . ?
C1 C3 1.377(8) . ?
C2 C6 1.387(9) . ?
C2 C7 1.499(8) . ?
C3 C5 1.378(9) . ?
C3 C8 1.496(8) . ?
C4 N3 1.406(9) . ?
C4 C5 1.370(9) . ?
C4 C6 1.383(9) . ?
O5 C23 1.196(13) . ?
C9 C11 1.397(10) 3_566 ?
C9 C13 1.361(10) . ?
C10 C12 1.397(10) . ?
C10 C14 1.377(11) . ?
C11 C13 1.436(9) . ?
C11 C15 1.429(10) . ?
C12 C18 1.358(11) . ?
C13 C22 1.415(11) . ?
C14 C21 1.357(12) . ?
C15 C17 1.337(12) . ?
C17 C19 1.403(12) . ?
C18 C20 1.393(13) . ?
C19 C22 1.346(12) . ?
C20 C21 1.386(14) . ?
N4 C23 1.258(14) . ?
N4 C24 1.477(18) . ?
N4 C25 1.370(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 55.39(15) 1_565 1_565 ?
O1 Cd1 O5 83.4(2) 1_565 . ?
O1 Cd1 C8 27.87(17) 1_565 1_565 ?
O2 Cd1 O5 82.1(2) 1_565 . ?
O2 Cd1 C8 27.60(17) 1_565 1_565 ?
O3 Cd1 O1 90.49(18) . 1_565 ?
O3 Cd1 O2 144.82(18) . 1_565 ?
O3 Cd1 O4 117.7(2) . 3_666 ?
O3 Cd1 N2 102.9(2) . . ?
O3 Cd1 O5 86.0(3) . . ?
O3 Cd1 C8 117.6(2) . 1_565 ?
O4 Cd1 O1 146.84(18) 3_666 1_565 ?
O4 Cd1 O2 93.20(17) 3_666 1_565 ?
O4 Cd1 O5 81.7(3) 3_666 . ?
O4 Cd1 C8 119.8(2) 3_666 1_565 ?
N2 Cd1 O1 101.2(2) . 1_565 ?
N2 Cd1 O2 93.1(2) . 1_565 ?
N2 Cd1 O4 89.7(2) . 3_666 ?
N2 Cd1 O5 169.9(3) . . ?
N2 Cd1 C8 99.6(2) . 1_565 ?
O5 Cd1 C8 80.2(2) . 1_565 ?
C8 O1 Cd1 91.7(4) . 1_545 ?
C8 O2 Cd1 90.2(4) . 1_545 ?
C7 O3 Cd1 111.4(5) . . ?
C7 O4 Cd1 159.2(6) . 3_666 ?
C10 N1 C9 127.2(6) . . ?
C16 N1 C9 125.0(6) . . ?
C16 N1 C10 106.8(6) . . ?
C12 N2 Cd1 130.9(5) . . ?
C16 N2 Cd1 122.5(6) . . ?
C16 N2 C12 104.6(6) . . ?
C3 C1 C2 118.6(6) . . ?
C1 C2 C7 120.8(6) . . ?
C6 C2 C1 120.1(5) . . ?
C6 C2 C7 119.1(6) . . ?
C1 C3 C5 120.5(6) . . ?
C1 C3 C8 119.5(6) . . ?
C5 C3 C8 120.0(6) . . ?
C5 C4 N3 121.0(6) . . ?
C5 C4 C6 118.3(6) . . ?
C6 C4 N3 120.6(6) . . ?
C23 O5 Cd1 115.0(9) . . ?
C4 C5 C3 121.7(6) . . ?
C4 C6 C2 120.8(6) . . ?
O3 C7 O4 121.4(6) . . ?
O3 C7 C2 118.3(6) . . ?
O4 C7 C2 120.1(6) . . ?
O1 C8 Cd1 60.5(3) . 1_545 ?
O1 C8 C3 117.4(6) . . ?
O2 C8 Cd1 62.2(3) . 1_545 ?
O2 C8 O1 122.4(6) . . ?
O2 C8 C3 120.2(6) . . ?
C3 C8 Cd1 174.6(5) . 1_545 ?
C11 C9 N1 116.9(6) 3_566 . ?
C13 C9 N1 119.6(7) . . ?
C13 C9 C11 123.4(6) . 3_566 ?
N1 C10 C12 105.3(7) . . ?
C14 C10 N1 132.1(7) . . ?
C14 C10 C12 122.6(7) . . ?
C9 C11 C13 118.7(6) 3_566 . ?
C9 C11 C15 124.1(7) 3_566 . ?
C15 C11 C13 117.2(7) . . ?
C10 C12 N2 109.0(6) . . ?
C18 C12 N2 131.0(7) . . ?
C18 C12 C10 119.9(8) . . ?
C9 C13 C11 117.9(7) . . ?
C9 C13 C22 123.4(7) . . ?
C22 C13 C11 118.7(7) . . ?
C21 C14 C10 116.6(8) . . ?
C17 C15 C11 121.8(8) . . ?
N2 C16 N1 114.3(7) . . ?
C15 C17 C19 120.2(8) . . ?
C12 C18 C20 118.1(8) . . ?
C22 C19 C17 121.0(8) . . ?
C21 C20 C18 120.6(9) . . ?
C14 C21 C20 122.1(9) . . ?
C19 C22 C13 120.9(8) . . ?
C23 N4 C24 117.6(13) . . ?
C23 N4 C25 126.8(15) . . ?
C25 N4 C24 114.0(11) . . ?
O5 C23 N4 130.7(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
