# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_CSMCRI-8
_database_code_depnum_ccdc_archive 'CCDC 2064806'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSMCRI
India
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C18 H12 Cd N6 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C24 H26 Cd N8 O6'
_chemical_formula_weight         634.94
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           ' P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z

_symmetry_Int_Tables_number      29
_cell_length_a                   18.8515(19)
_cell_length_b                   8.2335(8)
_cell_length_c                   18.1781(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2821.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12531
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.16
_exptl_absorpt_coefficient_mu    0.826
_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.4946
_exptl_crystal_F_000             1285.3370
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13505
_diffrn_reflns_theta_full        28.3634
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9841
_diffrn_measured_fraction_theta_max 0.8262
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.696
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              23
_reflns_limit_l_min              -20
_reflns_number_gt                4913
_reflns_number_total             5830
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.7296
_refine_diff_density_min         -0.5653
_refine_diff_density_rms         0.0874
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_d_res_high            0.7480
_refine_ls_d_res_low             9.4258
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0568
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.0568
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+4.2384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0985
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C13(H13), C14(H14), C15(H15), C1(H1), C7(H7), C11(H11),
 C12(H12), C17(H17), C19(H19), C20(H20), C5(H5), C29(H29)
2.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C10(H10a,H10b,H10c), C27(H27a,H27b,H27c), C28(H28a,H28b,
 H28c)
;
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_refinement_flags_posn
Cd1 Cd -0.029850(12) -0.49844(3) -0.343448(18) 0.02392(9) Uani 1.000000 .
N1 N 0.08336(17) -0.4165(4) -0.3346(3) 0.0314(9) Uani 1.000000 .
C2 C -0.1238(2) -0.2549(4) -0.3457(3) 0.0271(8) Uani 1.000000 .
C3 C -0.1758(2) -0.1168(4) -0.3444(4) 0.0286(8) Uani 1.000000 .
C4 C -0.1521(2) 0.0413(5) -0.3540(3) 0.0314(13) Uani 1.000000 .
H4 H -0.1044(2) 0.0614(5) -0.3633(3) 0.0377(15) Uiso 1.000000 R
N5 N -0.31935(17) 0.2694(4) -0.3299(2) 0.0289(9) Uani 1.000000 .
C6 C -0.1999(2) 0.1698(5) -0.3495(4) 0.0316(10) Uani 1.000000 .
H6 H -0.1843(2) 0.2764(5) -0.3546(4) 0.0379(13) Uiso 1.000000 R
O7 O -0.01936(18) -0.6103(4) -0.2263(2) 0.0379(8) Uani 1.000000 .
C8 C -0.2705(2) 0.1372(5) -0.3376(4) 0.0308(10) Uani 1.000000 .
O9 O -0.06236(16) -0.2280(4) -0.3705(2) 0.0373(9) Uani 1.000000 .
O10 O -0.14295(16) -0.3922(4) -0.32210(19) 0.0368(9) Uani 1.000000 .
O12 O 0.00276(19) -0.7743(4) -0.31980(18) 0.0377(8) Uani 1.000000 .
C13 C -0.2957(2) -0.0205(5) -0.3295(3) 0.0332(16) Uani 1.000000 .
H13 H -0.3437(2) -0.0407(5) -0.3219(3) 0.0398(19) Uiso 1.000000 R
C14 C -0.2471(2) -0.1467(5) -0.3332(4) 0.0330(12) Uani 1.000000 .
H14 H -0.2627(2) -0.2532(5) -0.3279(4) 0.0396(14) Uiso 1.000000 R
C15 C 0.0328(2) -0.8481(6) -0.1273(3) 0.0331(11) Uani 1.000000 .
H15 H 0.0321(2) -0.7411(6) -0.1110(3) 0.0397(13) Uiso 1.000000 R
C16 C 0.0167(2) -0.8818(6) -0.2004(3) 0.0309(10) Uani 1.000000 .
C18 C -0.0013(2) -0.7464(6) -0.2526(3) 0.0319(11) Uani 1.000000 .
C1 C -0.3867(2) 0.2768(5) -0.3541(3) 0.0265(10) Uani 1.000000 .
H1 H -0.4092(2) 0.1954(5) -0.3809(3) 0.0318(12) Uiso 1.000000 R
N2 N -0.0987(3) -0.5056(6) -0.5083(3) 0.0505(12) Uani 1.000000 .
C7 C 0.0498(3) -0.9713(6) -0.0783(3) 0.0329(11) Uani 1.000000 .
H7 H 0.0608(3) -0.9484(6) -0.0295(3) 0.0394(13) Uiso 1.000000 R
N7 N -0.0588(2) -0.5891(5) -0.4554(2) 0.0290(9) Uani 1.000000 .
C11 C -0.0396(3) -0.7276(6) -0.4850(3) 0.0299(10) Uani 1.000000 .
H11 H -0.0129(3) -0.8069(6) -0.4613(3) 0.0359(12) Uiso 1.000000 R
N10 N -0.0640(2) -0.7393(4) -0.5549(2) 0.0308(9) Uani 1.000000 .
C12 C 0.1342(3) -0.5010(5) -0.2968(3) 0.0368(12) Uani 1.000000 .
H12 H 0.1277(3) -0.6038(5) -0.2766(3) 0.0442(14) Uiso 1.000000 R
C17 C -0.1012(3) -0.5981(6) -0.5706(3) 0.0350(11) Uani 1.000000 .
H17 H -0.1235(3) -0.5718(6) -0.6146(3) 0.0420(13) Uiso 1.000000 R
C19 C 0.0181(3) -1.0400(6) -0.2250(3) 0.0325(10) Uani 1.000000 .
H19 H 0.0083(3) -1.0625(6) -0.2741(3) 0.0390(13) Uiso 1.000000 R
C20 C 0.0339(3) -1.1656(6) -0.1773(3) 0.0323(11) Uani 1.000000 .
H20 H 0.0338(3) -1.2725(6) -0.1937(3) 0.0388(13) Uiso 1.000000 R
C9 C 0.0499(2) -1.1298(6) -0.1044(3) 0.0291(10) Uani 1.000000 .
N21 N -0.3037(3) 0.4136(6) -0.2926(3) 0.0553(14) Uani 1.000000 .
O21 O -0.3875(3) -0.0119(7) -0.4918(3) 0.0824(18) Uani 1.000000 .
N22 N -0.3029(3) 0.0254(8) -0.5804(3) 0.0662(17) Uani 1.000000 .
N23 N -0.3271(3) -0.4545(9) -0.5667(3) 0.080(2) Uani 1.000000 .
C5 C -0.1316(5) -1.0110(12) -0.0545(6) 0.098(3) Uani 1.000000 .
H5 H -0.0977(5) -1.0385(12) -0.0895(6) 0.118(4) Uiso 1.000000 R
O25 O -0.2313(4) -0.3754(12) -0.6316(4) 0.144(4) Uani 1.000000 .
C26 C -0.0984(6) -0.5202(13) -0.0665(6) 0.122(4) Uani 1.000000 .
H26a H -0.0866(18) -0.558(10) -0.1149(13) 0.183(6) Uiso 1.000000 GR
H26b H -0.0661(8) -0.436(3) -0.052(5) 0.183(6) Uiso 1.000000 GR
H26c H -0.0951(13) -0.608(8) -0.032(4) 0.183(6) Uiso 1.000000 GR
C10 C -0.2977(5) -0.4198(15) -0.4953(5) 0.104(3) Uani 1.000000 .
H10a H -0.254(2) -0.360(8) -0.5009(5) 0.156(5) Uiso 1.000000 GR
H10b H -0.3310(16) -0.357(7) -0.4672(15) 0.156(5) Uiso 1.000000 GR
H10c H -0.288(3) -0.5199(15) -0.4701(16) 0.156(5) Uiso 1.000000 GR
C27 C -0.2065(14) 0.037(2) -0.1561(7) 0.260(14) Uani 1.000000 .
H27a H -0.232(11) -0.057(14) -0.173(2) 0.39(2) Uiso 1.000000 GR
H27b H -0.233(11) 0.133(14) -0.1674(12) 0.39(2) Uiso 1.000000 GR
H27c H -0.1611(14) 0.04(3) -0.1798(11) 0.39(2) Uiso 1.000000 GR
C28 C 0.2466(10) -1.055(3) -0.0308(7) 0.200(9) Uani 1.000000 .
H28a H 0.246(5) -1.168(5) -0.018(7) 0.299(13) Uiso 1.000000 GR
H28b H 0.253(5) -0.990(16) 0.013(4) 0.299(13) Uiso 1.000000 GR
H28c H 0.2024(13) -1.026(18) -0.054(3) 0.299(13) Uiso 1.000000 GR
C29 C -0.2934(6) -0.4272(16) -0.6290(5) 0.120(4) Uani 1.000000 .
H29 H -0.3170(6) -0.4475(16) -0.6730(5) 0.144(5) Uiso 1.000000 R


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 N1 2.244(3) . ?
Cd1 C2 2.676(4) . ?
Cd1 O7 2.329(4) . ?
Cd1 O9 2.361(3) . ?
Cd1 O10 2.337(3) . ?
Cd1 O12 2.392(3) . ?
Cd1 C18 2.680(5) . ?
Cd1 N7 2.235(4) . ?
N1 C1 1.330(5) 4 ?
N1 C12 1.370(6) . ?
C2 C3 1.501(5) . ?
C2 O9 1.263(5) . ?
C2 O10 1.262(5) . ?
C3 C4 1.388(6) . ?
C3 C14 1.381(6) . ?
C4 C6 1.392(6) . ?
N5 C8 1.434(5) . ?
N5 C1 1.345(5) . ?
N5 N21 1.398(6) . ?
C6 C8 1.375(6) . ?
O7 C18 1.265(6) . ?
C8 C13 1.391(5) . ?
O12 C18 1.245(6) . ?
C13 C14 1.388(6) . ?
C15 C16 1.391(7) . ?
C15 C7 1.388(7) . ?
C16 C18 1.503(6) . ?
C16 C19 1.377(7) . ?
N2 N7 1.402(6) . ?
N2 C17 1.365(7) . ?
C7 C9 1.389(6) . ?
N7 C11 1.312(6) . ?
C11 N10 1.354(6) . ?
N10 C17 1.387(6) . ?
N10 C9 1.430(6) 2_534 ?
C12 N21 1.376(7) 4 ?
C19 C20 1.382(7) . ?
C20 C9 1.391(7) . ?
O21 C5 1.196(11) 3_464 ?
N22 C5 1.355(11) 3_464 ?
N22 C27 1.390(14) 3_454 ?
N22 C28 1.413(15) 2_544 ?
N23 C26 1.505(12) 3_454 ?
N23 C10 1.440(10) . ?
N23 C29 1.319(12) . ?
O25 C29 1.247(14) . ?

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
C2 Cd1 N1 113.92(12) . . ?
O7 Cd1 N1 88.42(15) . . ?
O7 Cd1 C2 111.52(15) . . ?
O9 Cd1 N1 88.76(11) . . ?
O9 Cd1 C2 28.17(11) . . ?
O9 Cd1 O7 125.86(12) . . ?
O10 Cd1 N1 138.00(12) . . ?
O10 Cd1 C2 28.12(11) . . ?
O10 Cd1 O7 94.23(12) . . ?
O10 Cd1 O9 56.28(11) . . ?
O12 Cd1 N1 91.62(12) . . ?
O12 Cd1 C2 152.18(13) . . ?
O12 Cd1 O7 55.82(12) . . ?
O12 Cd1 O9 178.29(12) . . ?
O12 Cd1 O10 124.06(11) . . ?
C18 Cd1 N1 89.64(14) . . ?
C18 Cd1 C2 135.49(16) . . ?
C18 Cd1 O7 28.15(14) . . ?
C18 Cd1 O9 154.00(15) . . ?
C18 Cd1 O10 111.47(13) . . ?
C18 Cd1 O12 27.68(13) . . ?
N7 Cd1 N1 113.47(16) . . ?
N7 Cd1 C2 94.27(15) . . ?
N7 Cd1 O7 136.14(13) . . ?
N7 Cd1 O9 93.54(13) . . ?
N7 Cd1 O10 93.06(13) . . ?
N7 Cd1 O12 84.78(13) . . ?
N7 Cd1 C18 110.82(15) . . ?
C1 N1 Cd1 130.1(3) 4 . ?
C12 N1 Cd1 123.3(3) . . ?
C12 N1 C1 106.1(3) . 4 ?
C3 C2 Cd1 178.1(4) . . ?
O9 C2 Cd1 61.9(2) . . ?
O9 C2 C3 118.1(4) . . ?
O10 C2 Cd1 60.8(2) . . ?
O10 C2 C3 119.1(4) . . ?
O10 C2 O9 122.7(3) . . ?
C4 C3 C2 119.9(4) . . ?
C14 C3 C2 120.1(3) . . ?
C14 C3 C4 120.0(3) . . ?
C6 C4 C3 119.8(4) . . ?
C1 N5 C8 127.5(4) . . ?
N21 N5 C8 123.8(4) . . ?
N21 N5 C1 108.6(4) . . ?
C8 C6 C4 119.2(4) . . ?
C18 O7 Cd1 91.6(3) . . ?
C6 C8 N5 119.3(4) . . ?
C13 C8 N5 118.6(4) . . ?
C13 C8 C6 122.1(4) . . ?
C2 O9 Cd1 89.9(2) . . ?
C2 O10 Cd1 91.0(2) . . ?
C18 O12 Cd1 89.1(3) . . ?
C14 C13 C8 117.8(4) . . ?
C13 C14 C3 121.1(4) . . ?
C7 C15 C16 121.3(5) . . ?
C18 C16 C15 120.3(4) . . ?
C19 C16 C15 119.6(4) . . ?
C19 C16 C18 120.1(5) . . ?
O7 C18 Cd1 60.3(3) . . ?
O12 C18 Cd1 63.2(3) . . ?
O12 C18 O7 123.5(5) . . ?
C16 C18 Cd1 178.0(3) . . ?
C16 C18 O7 118.6(5) . . ?
C16 C18 O12 117.9(5) . . ?
N5 C1 N1 110.6(4) . 4_455 ?
C17 N2 N7 108.3(4) . . ?
C9 C7 C15 117.8(5) . . ?
N2 N7 Cd1 126.3(3) . . ?
C11 N7 Cd1 126.7(3) . . ?
C11 N7 N2 107.0(4) . . ?
N10 C11 N7 110.7(4) . . ?
C17 N10 C11 107.8(4) . . ?
C9 N10 C11 125.5(4) 2_534 . ?
C9 N10 C17 126.7(4) 2_534 . ?
N21 C12 N1 110.9(4) 4 . ?
N10 C17 N2 106.2(4) . . ?
C20 C19 C16 120.5(5) . . ?
C9 C20 C19 119.1(5) . . ?
N10 C9 C7 119.6(4) 2_535 . ?
C20 C9 C7 121.6(4) . . ?
C20 C9 N10 118.7(4) . 2_535 ?
C12 N21 N5 103.8(4) 4_455 . ?
C27 N22 C5 118.3(13) 3_454 3_464 ?
C28 N22 C5 120.0(9) 2_544 3_464 ?
C28 N22 C27 121.7(14) 2_544 3_454 ?
C10 N23 C26 115.4(7) . 3_454 ?
C29 N23 C26 120.8(8) . 3_454 ?
C29 N23 C10 123.8(9) . . ?
N22 C5 O21 127.5(9) 3_445 3_445 ?
O25 C29 N23 122.8(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CSMCRI-7
_database_code_depnum_ccdc_archive 'CCDC 2064805'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSMCRI
India
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C20 H14 Cd N4 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C26 H28 Cd N6 O6'
_chemical_formula_weight         632.96
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c 21 b'
_space_group_name_Hall           ' P 2c -2ac (y,z,x)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,y,z+1/2
4 x,y+1/2,-z+1/2

_symmetry_Int_Tables_number      29
_cell_length_a                   8.214(4)
_cell_length_b                   17.985(9)
_cell_length_c                   18.935(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2797(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12531
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.16
_exptl_absorpt_coefficient_mu    0.831
_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.5030
_exptl_crystal_F_000             1285.3489
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13900
_diffrn_reflns_theta_full        25.1349
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9854
_diffrn_measured_fraction_theta_max 0.9854
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.977
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              20
_reflns_limit_k_min              -21
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                4605
_reflns_number_total             4937
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.8542
_refine_diff_density_min         -0.2725
_refine_diff_density_rms         0.0726
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_d_res_high            0.8366
_refine_ls_d_res_low             9.4674
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0411
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.0411
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0682
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C26(H26a,H26b,
 H26c)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C23(H23), C27(H27)
;
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_refinement_flags_posn
Cd01 Cd 0.48777(2) 0.372981(13) 0.027282(10) 0.01545(8) Uani 1.000000 .
O1 O -0.2158(3) 0.34908(13) -0.44242(12) 0.0230(6) Uani 1.000000 .
O2 O -0.3733(3) 0.40503(13) -0.36373(12) 0.0227(5) Uani 1.000000 .
O3 O 0.5886(3) 0.49462(14) 0.01074(14) 0.0269(6) Uani 1.000000 .
O4 O 0.7586(3) 0.40048(13) 0.00143(14) 0.0254(6) Uani 1.000000 .
O5 O 0.3337(4) 0.54628(16) -0.25428(18) 0.0563(9) Uani 1.000000 .
O9 O -0.0625(4) 0.74407(16) -0.38249(16) 0.0489(8) Uani 1.000000 .
N1 N 0.4267(3) 0.36596(19) -0.08838(12) 0.0204(6) Uani 1.000000 .
N2 N 0.2929(3) 0.37933(18) -0.18854(12) 0.0170(5) Uani 1.000000 .
N3 N 1.2559(3) 0.66323(15) -0.06263(15) 0.0190(6) Uani 1.000000 .
C19 C 1.4828(4) 0.7081(2) -0.1051(2) 0.0258(8) Uani 1.000000 .
H19 H 1.5816(4) 0.7136(2) -0.1307(2) 0.0310(10) Uiso 1.000000 R
N5 N 0.4350(4) 0.62759(17) -0.33594(18) 0.0362(8) Uani 1.000000 .
C1 C 0.2806(3) 0.3653(2) -0.11854(15) 0.0167(6) Uani 1.000000 .
H1 H 0.1813(3) 0.3562(2) -0.09431(15) 0.0200(7) Uiso 1.000000 R
C2 C 0.5364(3) 0.3789(3) -0.14266(16) 0.0234(7) Uani 1.000000 .
H2 H 0.6512(3) 0.3821(3) -0.13727(16) 0.0281(9) Uiso 1.000000 R
C3 C 0.4551(4) 0.3863(2) -0.20462(17) 0.0228(9) Uani 1.000000 .
H3 H 0.5012(4) 0.3947(2) -0.24997(17) 0.0274(11) Uiso 1.000000 R
C4 C 0.1617(3) 0.3817(2) -0.23781(16) 0.0176(7) Uani 1.000000 .
C5 C 0.0131(4) 0.4113(2) -0.21667(18) 0.0207(8) Uani 1.000000 .
H5 H -0.0001(4) 0.4314(2) -0.17062(18) 0.0248(9) Uiso 1.000000 R
C6 C -0.1150(4) 0.41090(18) -0.26407(18) 0.0192(7) Uani 1.000000 .
H6 H -0.2168(4) 0.43139(18) -0.25036(18) 0.0231(8) Uiso 1.000000 R
C7 C -0.0975(3) 0.3809(2) -0.33188(15) 0.0188(7) Uani 1.000000 .
C8 C 0.0542(4) 0.35419(18) -0.35211(17) 0.0203(8) Uani 1.000000 .
H8 H 0.0691(4) 0.33567(18) -0.39866(17) 0.0243(9) Uiso 1.000000 R
C9 C 0.1838(4) 0.35417(17) -0.30559(17) 0.0207(8) Uani 1.000000 .
H9 H 0.2869(4) 0.33553(17) -0.31986(17) 0.0248(10) Uiso 1.000000 R
C10 C -0.2369(3) 0.3787(2) -0.38244(15) 0.0186(6) Uani 1.000000 .
C11 C 0.7285(4) 0.4690(2) -0.00040(17) 0.0212(7) Uani 1.000000 .
C12 C 0.8658(4) 0.52086(19) -0.01664(17) 0.0189(7) Uani 1.000000 .
C13 C 0.8381(4) 0.5965(2) -0.02716(17) 0.0227(8) Uani 1.000000 .
H13 H 0.7305(4) 0.6155(2) -0.02381(17) 0.0272(9) Uiso 1.000000 R
C14 C 0.9661(4) 0.6445(2) -0.04251(19) 0.0213(7) Uani 1.000000 .
H14 H 0.9473(4) 0.6960(2) -0.05000(19) 0.0256(9) Uiso 1.000000 R
C15 C 1.1231(4) 0.61480(19) -0.04661(17) 0.0205(7) Uani 1.000000 .
C16 C 1.1531(4) 0.54063(19) -0.03604(18) 0.0227(8) Uani 1.000000 .
H16 H 1.2609(4) 0.52172(19) -0.03910(18) 0.0272(9) Uiso 1.000000 R
C17 C 1.0230(4) 0.4932(2) -0.02069(17) 0.0211(8) Uani 1.000000 .
H17 H 1.0425(4) 0.4418(2) -0.01300(17) 0.0253(9) Uiso 1.000000 R
C18 C 1.3847(4) 0.6483(2) -0.10773(19) 0.0255(8) Uani 1.000000 .
H18 H 1.4006(4) 0.6045(2) -0.13502(19) 0.0306(9) Uiso 1.000000 R
N4 N 1.4181(3) 0.76054(14) -0.05949(15) 0.0195(6) Uani 1.000000 .
C20 C 1.2822(4) 0.73177(19) -0.03493(16) 0.0185(7) Uani 1.000000 .
H20 H 1.2120(4) 0.75574(19) -0.00221(16) 0.0222(8) Uiso 1.000000 R
C21 C 0.5291(6) 0.6396(3) -0.3995(3) 0.0580(15) Uani 1.000000 .
H21a H 0.5283(6) 0.6926(3) -0.4114(3) 0.087(2) Uiso 1.000000 R
H21b H 0.6415(6) 0.6232(3) -0.3917(3) 0.087(2) Uiso 1.000000 R
H21c H 0.4812(6) 0.6111(3) -0.4384(3) 0.087(2) Uiso 1.000000 R
C22 C 0.3548(7) 0.6910(3) -0.3059(3) 0.0695(17) Uani 1.000000 .
H22a H 0.3826(7) 0.7355(3) -0.3332(3) 0.104(3) Uiso 1.000000 R
H22b H 0.2368(7) 0.6833(3) -0.3071(3) 0.104(3) Uiso 1.000000 R
H22c H 0.3904(7) 0.6975(3) -0.2569(3) 0.104(3) Uiso 1.000000 R
C23 C 0.4152(5) 0.5603(2) -0.3074(2) 0.0371(9) Uani 1.000000 .
H23 H 0.4683(5) 0.5198(2) -0.3298(2) 0.0445(11) Uiso 1.000000 R
C24 C -0.0436(7) 0.5919(3) -0.3481(2) 0.0543(13) Uani 1.000000 .
H24a H -0.0434(7) 0.5448(3) -0.3222(2) 0.0815(19) Uiso 1.000000 R
H24b H -0.1295(7) 0.5910(3) -0.3841(2) 0.0815(19) Uiso 1.000000 R
H24c H 0.0623(7) 0.5990(3) -0.3711(2) 0.0815(19) Uiso 1.000000 R
N6 N -0.0735(5) 0.65299(19) -0.29915(18) 0.0427(9) Uani 1.000000 .
C26 C -0.0894(10) 0.6332(3) -0.2252(2) 0.0749(18) Uani 1.000000 .
H26a H -0.0816(10) 0.5791(3) -0.2201(2) 0.112(3) Uiso 1.000000 R
H26b H -0.0021(10) 0.6569(3) -0.1980(2) 0.112(3) Uiso 1.000000 R
H26c H -0.1952(10) 0.6501(3) -0.2075(2) 0.112(3) Uiso 1.000000 R
C27 C -0.0796(6) 0.7232(2) -0.3214(2) 0.0403(10) Uani 1.000000 .
H27 H -0.0989(6) 0.7604(2) -0.2868(2) 0.0484(12) Uiso 1.000000 R


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
Cd01 O1 2.346(2) 3 ?
Cd01 O2 2.340(2) 3 ?
Cd01 O3 2.360(3) . ?
Cd01 O4 2.330(3) . ?
Cd01 N1 2.250(3) . ?
Cd01 C10 2.679(3) 3 ?
Cd01 C11 2.676(3) . ?
Cd01 N4 2.249(3) 2_745 ?
O1 C10 1.266(4) . ?
O2 C10 1.267(4) . ?
O3 C11 1.256(4) . ?
O4 C11 1.257(4) . ?
O5 C23 1.234(5) . ?
O9 C27 1.224(5) . ?
N1 C1 1.329(4) . ?
N1 C2 1.387(4) . ?
N2 C1 1.353(4) . ?
N2 C3 1.373(4) . ?
N2 C4 1.426(4) . ?
N3 C15 1.428(4) . ?
N3 C18 1.386(4) . ?
N3 C20 1.357(4) . ?
C19 C18 1.345(5) . ?
C19 N4 1.384(5) . ?
N5 C21 1.446(6) . ?
N5 C22 1.435(6) . ?
N5 C23 1.335(5) . ?
C2 C3 1.356(4) . ?
C4 C5 1.390(4) . ?
C4 C9 1.387(5) . ?
C5 C6 1.383(4) . ?
C6 C7 1.400(5) . ?
C7 C8 1.389(4) . ?
C7 C10 1.493(4) . ?
C8 C9 1.381(5) . ?
C11 C12 1.496(5) . ?
C12 C13 1.394(5) . ?
C12 C17 1.386(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.398(5) . ?
C15 C16 1.371(5) . ?
C16 C17 1.397(5) . ?
N4 C20 1.315(4) . ?
C24 N6 1.458(5) . ?
N6 C26 1.451(5) . ?
N6 C27 1.332(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd01 O1 56.41(7) 3 3 ?
O3 Cd01 O1 122.44(8) . 3 ?
O3 Cd01 O2 91.71(8) . 3 ?
O4 Cd01 O1 177.42(8) . 3 ?
O4 Cd01 O2 121.10(8) . 3 ?
O4 Cd01 O3 55.98(8) . . ?
N1 Cd01 O1 90.88(8) . 3 ?
N1 Cd01 O2 141.49(8) . 3 ?
N1 Cd01 O3 90.06(10) . . ?
N1 Cd01 O4 91.16(9) . . ?
C10 Cd01 O1 28.20(8) 3 3 ?
C10 Cd01 O2 28.21(8) 3 3 ?
C10 Cd01 O3 108.60(10) 3 . ?
C10 Cd01 O4 149.30(9) 3 . ?
C10 Cd01 N1 116.84(8) 3 . ?
C11 Cd01 O1 150.39(10) . 3 ?
C11 Cd01 O2 108.10(9) . 3 ?
C11 Cd01 O3 27.98(9) . . ?
C11 Cd01 O4 28.00(9) . . ?
C11 Cd01 N1 90.59(10) . . ?
C11 Cd01 C10 131.93(11) . 3 ?
N4 Cd01 O1 95.52(9) 2_745 3 ?
N4 Cd01 O2 96.92(9) 2_745 3 ?
N4 Cd01 O3 138.49(8) 2_745 . ?
N4 Cd01 O4 85.40(9) 2_745 . ?
N4 Cd01 N1 106.86(11) 2_745 . ?
N4 Cd01 C10 97.23(10) 2_745 3 ?
N4 Cd01 C11 112.29(10) 2_745 . ?
C10 O1 Cd01 90.68(17) . 3_554 ?
C10 O2 Cd01 90.96(17) . 3_554 ?
C11 O3 Cd01 90.2(2) . . ?
C11 O4 Cd01 91.49(19) . . ?
C1 N1 Cd01 128.32(19) . . ?
C2 N1 Cd01 124.54(18) . . ?
C2 N1 C1 105.7(2) . . ?
C3 N2 C1 107.9(2) . . ?
C4 N2 C1 126.2(2) . . ?
C4 N2 C3 125.9(2) . . ?
C18 N3 C15 126.5(3) . . ?
C20 N3 C15 126.4(3) . . ?
C20 N3 C18 107.0(3) . . ?
N4 C19 C18 109.8(3) . . ?
C22 N5 C21 117.2(4) . . ?
C23 N5 C21 122.5(4) . . ?
C23 N5 C22 120.2(4) . . ?
N2 C1 N1 110.6(2) . . ?
C3 C2 N1 109.7(3) . . ?
C2 C3 N2 106.1(3) . . ?
C5 C4 N2 119.1(3) . . ?
C9 C4 N2 119.7(3) . . ?
C9 C4 C5 121.2(3) . . ?
C6 C5 C4 118.6(3) . . ?
C7 C6 C5 121.3(3) . . ?
C8 C7 C6 118.6(3) . . ?
C10 C7 C6 121.3(3) . . ?
C10 C7 C8 120.1(3) . . ?
C9 C8 C7 121.0(3) . . ?
C8 C9 C4 119.3(3) . . ?
O1 C10 Cd01 61.12(15) . 3_554 ?
O2 C10 Cd01 60.83(15) . 3_554 ?
O2 C10 O1 121.9(3) . . ?
C7 C10 Cd01 179.3(3) . 3_554 ?
C7 C10 O1 118.8(3) . . ?
C7 C10 O2 119.3(3) . . ?
O3 C11 Cd01 61.86(17) . . ?
O4 C11 Cd01 60.51(17) . . ?
O4 C11 O3 122.4(3) . . ?
C12 C11 Cd01 178.4(2) . . ?
C12 C11 O3 119.7(3) . . ?
C12 C11 O4 118.0(3) . . ?
C13 C12 C11 121.0(3) . . ?
C17 C12 C11 119.4(3) . . ?
C17 C12 C13 119.6(3) . . ?
C14 C13 C12 120.8(3) . . ?
C15 C14 C13 118.2(3) . . ?
C14 C15 N3 118.9(3) . . ?
C16 C15 N3 119.2(3) . . ?
C16 C15 C14 121.9(3) . . ?
C17 C16 C15 119.1(3) . . ?
C16 C17 C12 120.3(3) . . ?
C19 C18 N3 106.2(3) . . ?
C19 N4 Cd01 130.5(2) . 2_755 ?
C20 N4 Cd01 123.3(2) . 2_755 ?
C20 N4 C19 106.2(3) . . ?
N4 C20 N3 110.8(3) . . ?
N5 C23 O5 125.6(4) . . ?
C26 N6 C24 116.4(4) . . ?
C27 N6 C24 121.2(4) . . ?
C27 N6 C26 122.4(4) . . ?
N6 C27 O9 125.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
