# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Cd_CP_1
_database_code_depnum_ccdc_archive 'CCDC 2278138'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_audit_creation_date             2023-09-29
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.09.29 svn.re1ec1418 for OlexSys, GUI svn.r6697)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H24 Cd2 N4 O10, 0.5(H4 O2)'
_chemical_formula_sum            'C31 H26 Cd2 N4 O11'
_chemical_formula_weight         855.395
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
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd 0.13958 4.66053 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2

_symmetry_Int_Tables_number      13
_cell_length_a                   10.3061(1)
_cell_length_b                   8.9312(1)
_cell_length_c                   16.6010(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.428(1)
_cell_angle_gamma                90
_cell_volume                     1521.20(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.04
_cell_measurement_theta_min      4.31
_exptl_absorpt_coefficient_mu    11.810
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             852.162
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.9772
_diffrn_reflns_Laue_measured_fraction_max 0.9745
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7085
_diffrn_reflns_point_group_measured_fraction_full 0.9772
_diffrn_reflns_point_group_measured_fraction_max 0.9745
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.04
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9772
_diffrn_measured_fraction_theta_max 0.9745
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2559
_reflns_number_total             2712
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.3643
_refine_diff_density_min         -0.8604
_refine_diff_density_rms         0.0868
_refine_ls_d_res_high            0.8312
_refine_ls_d_res_low             10.2599
_refine_ls_goodness_of_fit_ref   1.0483
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.0476
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1.1255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0613
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1Wa = O1W-H1Wb
 0.85 with sigma of 0.02
 H1Wa-H1Wb
 1.34 with sigma of 0.04
3. Others
 Fixed Sof: H8a(0.5) H8b(0.5) H1Wb(0.5) H1Wa(0.5) H1Wa(0.5) H1Wb(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N2(H2a), C3(H3), C5(H5), C11(H11), C13(H13), C14(H14), C15(H15)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cd1 Cd 0.371504(15) 0.381201(18) 0.329358(10) 0.01993(8) Uani 1.000000 1 . . .
.
O1 O 0.24828(18) 0.3158(3) 0.43290(12) 0.0375(5) Uani 1.000000 1 . . . .
N1 N 0.4315(2) 0.6328(2) 0.35834(14) 0.0255(5) Uani 1.000000 1 . . . .
C1 C 0.5282(3) 0.6826(3) 0.41106(16) 0.0288(6) Uani 1.000000 1 . . . .
H1 H 0.5791(3) 0.6134(3) 0.44165(16) 0.0346(7) Uiso 1.000000 1 R . . .
O1W O 0.0 0.6763(3) 0.25 0.0397(7) Uani 1.000000 2 DS T P .
O2 O 0.14912(18) 0.4593(2) 0.33910(12) 0.0320(4) Uani 1.000000 1 . . . .
C2 C 0.5552(3) 0.8334(3) 0.42161(18) 0.0339(6) Uani 1.000000 1 . . . .
H2 H 0.6244(3) 0.8645(3) 0.45777(18) 0.0406(8) Uiso 1.000000 1 R . . .
N2 N 0.1767(2) 0.9445(2) 0.24317(14) 0.0281(5) Uani 1.000000 1 . . . .
H2a H 0.1603(2) 0.8506(2) 0.24763(14) 0.0338(6) Uiso 1.000000 1 R . . .
C3 C 0.4786(3) 0.9371(3) 0.37812(18) 0.0313(6) Uani 1.000000 1 . . . .
H3 H 0.4952(3) 1.0390(3) 0.38448(18) 0.0376(7) Uiso 1.000000 1 R . . .
O3 O -0.44138(17) 0.3049(2) 0.38976(12) 0.0293(4) Uani 1.000000 1 . . . .
C4 C 0.3763(2) 0.8870(3) 0.32457(15) 0.0232(6) Uani 1.000000 1 . . . .
O4 O -0.33872(18) 0.4378(2) 0.30140(10) 0.0269(4) Uani 1.000000 1 . . . .
C5 C 0.3584(2) 0.7346(3) 0.31576(16) 0.0242(5) Uani 1.000000 1 . . . .
H5 H 0.2922(2) 0.7007(3) 0.27824(16) 0.0291(7) Uiso 1.000000 1 R . . .
O5 O 0.3192(2) 1.13119(19) 0.27460(14) 0.0352(5) Uani 1.000000 1 . . . .
C6 C 0.2881(3) 0.9982(3) 0.27861(16) 0.0250(5) Uani 1.000000 1 . . . .
C7 C 0.0812(3) 1.0396(3) 0.19684(17) 0.0324(6) Uani 1.000000 1 . . . .
H7a H 0.1265(3) 1.1071(3) 0.16327(17) 0.0389(8) Uiso 1.000000 1 R . . .
H7b H 0.0240(3) 0.9771(3) 0.16131(17) 0.0389(8) Uiso 1.000000 1 R . . .
C8 C 0.0 1.1303(4) 0.25 0.0365(10) Uani 1.000000 2 S T P .
H8a H 0.05764586374164255 1.1945(4) 0.2842345418373974 0.0438(12) Uiso 0.500000
1 R . P .
H8b H -0.05764586374164257 1.1945(4) 0.2157654581626026 0.0438(12) Uiso
0.500000 1 R . P .
C9 C 0.1475(3) 0.3785(3) 0.40137(17) 0.0261(6) Uani 1.000000 1 . . . .
C10 C 0.0198(3) 0.3465(3) 0.43496(15) 0.0252(5) Uani 1.000000 1 . . . .
C11 C -0.0974(3) 0.3828(3) 0.39063(16) 0.0222(5) Uani 1.000000 1 . . . .
H11 H -0.0968(3) 0.4378(3) 0.34310(16) 0.0267(6) Uiso 1.000000 1 R . . .
C12 C -0.2151(2) 0.3372(3) 0.41702(15) 0.0226(5) Uani 1.000000 1 . . . .
C13 C -0.2155(3) 0.2605(4) 0.48944(17) 0.0365(7) Uani 1.000000 1 . . . .
H13 H -0.2939(3) 0.2292(4) 0.50733(17) 0.0438(8) Uiso 1.000000 1 R . . .
C14 C -0.0998(3) 0.2307(5) 0.5349(2) 0.0525(10) Uani 1.000000 1 . . . .
H14 H -0.1006(3) 0.1836(5) 0.5848(2) 0.0630(12) Uiso 1.000000 1 R . . .
C15 C 0.0182(3) 0.2706(4) 0.50673(18) 0.0415(8) Uani 1.000000 1 . . . .
H15 H 0.0962(3) 0.2458(4) 0.53656(18) 0.0498(9) Uiso 1.000000 1 R . . .
C16 C -0.3408(2) 0.3613(3) 0.36498(15) 0.0206(5) Uani 1.000000 1 . . . .
H1Wa H 0.016(9) 0.631(10) 0.294(3) 0.0595(11) Uiso 0.500000 1 DR . P -1
H1Wb H -0.050(8) 0.618(10) 0.222(4) 0.0595(11) Uiso 0.500000 1 DR . P -1


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 2.3068(19) . ?
Cd1 N1 2.368(2) . ?
Cd1 O2 2.4156(19) . ?
Cd1 O3 2.1962(17) 1_655 ?
Cd1 O4 2.2231(17) 2 ?
Cd1 O5 2.4514(18) 1_545 ?
O1 C9 1.250(3) . ?
N1 C1 1.339(3) . ?
N1 C5 1.339(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(4) . ?
O1W H1Wa 0.840(19) 2 ?
O1W H1Wa 0.840(19) . ?
O1W H1Wb 0.843(19) 2 ?
O1W H1Wb 0.843(19) . ?
O2 C9 1.262(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
N2 H2a 0.8600 . ?
N2 C6 1.329(3) . ?
N2 C7 1.463(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(4) . ?
O3 C16 1.256(3) . ?
C4 C5 1.380(4) . ?
C4 C6 1.504(4) . ?
O4 C16 1.259(3) . ?
C5 H5 0.9300 . ?
O5 C6 1.234(3) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.508(4) . ?
C8 H8a 0.9700 2 ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 2 ?
C8 H8b 0.9700 . ?
C9 C10 1.505(4) . ?
C10 C11 1.391(4) . ?
C10 C15 1.372(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(4) . ?
C12 C13 1.384(4) . ?
C12 C16 1.503(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O1 103.90(8) . . ?
O2 Cd1 O1 55.28(7) . . ?
O2 Cd1 N1 86.76(7) . . ?
O3 Cd1 O1 95.90(7) 1_655 . ?
O3 Cd1 N1 90.04(7) 1_655 . ?
O3 Cd1 O2 148.95(7) 1_655 . ?
O4 Cd1 O1 137.86(7) 2 . ?
O4 Cd1 N1 89.74(7) 2 . ?
O4 Cd1 O2 86.69(7) 2 . ?
O4 Cd1 O3 124.20(7) 2 1_655 ?
O5 Cd1 O1 85.91(8) 1_545 . ?
O5 Cd1 N1 169.65(8) 1_545 . ?
O5 Cd1 O2 96.38(7) 1_545 . ?
O5 Cd1 O3 92.25(7) 1_545 1_655 ?
O5 Cd1 O4 80.63(7) 1_545 2 ?
C9 O1 Cd1 93.94(17) . . ?
C1 N1 Cd1 127.74(18) . . ?
C5 N1 Cd1 114.47(17) . . ?
C5 N1 C1 117.8(2) . . ?
H1 C1 N1 118.84(15) . . ?
C2 C1 N1 122.3(2) . . ?
C2 C1 H1 118.84(16) . . ?
H1Wa O1W H1Wa 122(13) 2 . ?
H1Wb O1W H1Wa 105(4) 2 2 ?
H1Wb O1W H1Wa 32(8) . 2 ?
H1Wb O1W H1Wa 105(4) . . ?
H1Wb O1W H1Wa 32(8) 2 . ?
H1Wb O1W H1Wb 104(14) . 2 ?
C9 O2 Cd1 88.62(16) . . ?
H2 C2 C1 120.31(16) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.31(17) . . ?
C6 N2 H2a 118.86(14) . . ?
C7 N2 H2a 118.86(14) . . ?
C7 N2 C6 122.3(2) . . ?
H3 C3 C2 120.59(17) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.59(16) . . ?
C16 O3 Cd1 116.23(16) . 1_455 ?
C5 C4 C3 118.2(2) . . ?
C6 C4 C3 119.9(2) . . ?
C6 C4 C5 122.0(2) . . ?
C16 O4 Cd1 133.03(16) . 2 ?
C4 C5 N1 123.5(2) . . ?
H5 C5 N1 118.27(15) . . ?
H5 C5 C4 118.27(15) . . ?
C6 O5 Cd1 155.0(2) . 1_565 ?
C4 C6 N2 116.2(2) . . ?
O5 C6 N2 122.8(2) . . ?
O5 C6 C4 121.0(2) . . ?
H7a C7 N2 109.03(15) . . ?
H7b C7 N2 109.03(14) . . ?
H7b C7 H7a 107.8 . . ?
C8 C7 N2 112.8(2) . . ?
C8 C7 H7a 109.03(16) . . ?
C8 C7 H7b 109.03(12) . . ?
C7 C8 C7 115.0(3) 2 . ?
H8a C8 C7 108.52(12) . . ?
H8a C8 C7 108.52(12) 2 2 ?
H8a C8 C7 108.52(12) . 2 ?
H8a C8 C7 108.52(12) 2 . ?
H8a C8 H8a 107.52(8) 2 . ?
H8b C8 C7 108.52(12) 2 2 ?
H8b C8 C7 108.52(12) . 2 ?
H8b C8 C7 108.52(12) 2 . ?
H8b C8 C7 108.52(12) . . ?
H8b C8 H8a 0.0 . 2 ?
H8b C8 H8a 107.5 . . ?
H8b C8 H8a 0.0 2 . ?
H8b C8 H8a 107.5 2 2 ?
H8b C8 H8b 107.52(8) . 2 ?
O2 C9 O1 121.6(3) . . ?
C10 C9 O1 118.7(2) . . ?
C10 C9 O2 119.5(2) . . ?
C11 C10 C9 120.4(2) . . ?
C15 C10 C9 119.9(2) . . ?
C15 C10 C11 119.6(2) . . ?
H11 C11 C10 119.84(15) . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.84(15) . . ?
C13 C12 C11 119.5(2) . . ?
C16 C12 C11 120.5(2) . . ?
C16 C12 C13 119.8(2) . . ?
H13 C13 C12 120.03(16) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.03(18) . . ?
H14 C14 C13 119.80(18) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.80(17) . . ?
C14 C15 C10 120.1(3) . . ?
H15 C15 C10 119.96(16) . . ?
H15 C15 C14 119.96(17) . . ?
O4 C16 O3 124.9(2) . . ?
C12 C16 O3 116.6(2) . . ?
C12 C16 O4 118.5(2) . . ?

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
Cd1 O1 C9 O2 -7.70(18) . . . . ?
Cd1 O1 C9 C10 167.41(13) . . . . ?
Cd1 N1 C1 C2 178.8(2) . . . . ?
Cd1 N1 C5 C4 178.98(18) . . . . ?
Cd1 O2 C9 O1 7.33(18) . . . . ?
Cd1 O2 C9 C10 -167.74(13) . . . . ?
Cd1 O3 C16 O4 -11.81(19) 1_455 . . . ?
Cd1 O3 C16 C12 166.77(16) 1_455 . . . ?
Cd1 O4 C16 O3 -68.9(2) 2 . . . ?
Cd1 O4 C16 C12 112.5(2) 2 . . . ?
Cd1 O5 C6 N2 115.4(4) 1_565 . . . ?
Cd1 O5 C6 C4 -64.8(5) 1_565 . . . ?
O1 C9 C10 C11 -164.1(2) . . . . ?
O1 C9 C10 C15 10.8(3) . . . . ?
N1 C1 C2 C3 1.5(3) . . . . ?
N1 C5 C4 C3 2.7(3) . . . . ?
N1 C5 C4 C6 -176.9(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
O2 C9 C10 C11 11.1(3) . . . . ?
O2 C9 C10 C15 -174.0(3) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C2 C3 C4 C6 177.7(3) . . . . ?
N2 C6 C4 C3 -165.3(2) . . . . ?
N2 C6 C4 C5 14.3(3) . . . . ?
N2 C7 C8 C7 -61.4(3) . . . 2 ?
C3 C4 C6 O5 14.8(3) . . . . ?
O3 C16 C12 C11 173.7(2) . . . . ?
O3 C16 C12 C13 -2.1(3) . . . . ?
O4 C16 C12 C11 -7.6(3) . . . . ?
O4 C16 C12 C13 176.5(3) . . . . ?
C9 C10 C11 C12 172.2(2) . . . . ?
C9 C10 C15 C14 -175.1(3) . . . . ?
C10 C11 C12 C13 2.6(3) . . . . ?
C10 C11 C12 C16 -173.3(2) . . . . ?
C10 C15 C14 C13 3.1(4) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C15 -3.2(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O1W H1Wa 1 0.8500 0.0200 0.0104
O1W H1Wb 1 0.8500 0.0200 0.0073
H1Wa H1Wb 1 1.3400 0.0400 0.0086

####################################################################### 
# 
# 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_Cd_CP_2
_database_code_depnum_ccdc_archive 'CCDC 2278139'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-02
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.09.29 svn.re1ec1418 for OlexSys, GUI svn.r6697)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15.5 H16 Cd N2 O7, H2 O'
_chemical_formula_sum            'C15.5 H18 Cd N2 O8'
_chemical_formula_weight         472.736
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
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd 0.13958 4.66053 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   11.0328(1)
_cell_length_b                   17.1307(2)
_cell_length_c                   19.2872(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.281(1)
_cell_angle_gamma                90
_cell_volume                     3639.30(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      4.59
_exptl_absorpt_coefficient_mu    10.041
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1905.373
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9901
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9890
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9901
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         4.59
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9901
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3151
_reflns_number_total             3310
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.5969
_refine_diff_density_min         -0.7295
_refine_diff_density_rms         0.0674
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             9.6278
_refine_ls_extinction_coef       0.000145(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0708
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.0314
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+1.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0637
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3Wa,H3Wb} of O3W, {H1Wa,H1Wb} of O1W, All C(H,H) groups,
  All N(H) groups
 At 1.5 times of:
  {H2Wa,H2Wb} of O2W
2. Restrained distances
 O2W-H2Wa = O2W-H2Wb
 0.85 with sigma of 0.02
 H2Wa-H2Wb
 1.34 with sigma of 0.04
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 C1-H1 \\sim C1A-H1A
 with sigma of 0.02
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C2-H2a \\sim C2A-H2Ab
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 N2-H2 \\sim N2A-H2Aa
 with sigma of 0.02
 C3-H3 \\sim C3A-H3A
 with sigma of 0.02
 N2-C6 \\sim N2A-C6A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N1-H1 \\sim N1A-H1A
 with sigma of 0.04
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 C1-H2a \\sim C1A-H2Ab
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 H1-C2 \\sim H1A-C2A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.02
 O5-C6 \\sim O5A-C6A
 with sigma of 0.02
 C2-H3 \\sim C2A-H3A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C5-H5 \\sim C5A-H5A
 with sigma of 0.02
 H2a-C3 \\sim H2Ab-C3A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 N1-H5 \\sim N1A-H5A
 with sigma of 0.04
 H3-C4 \\sim H3A-C4A
 with sigma of 0.04
 N2-C4 \\sim N2A-C4A
 with sigma of 0.04
 N2-O5 \\sim N2A-O5A
 with sigma of 0.04
 H2-C6 \\sim H2Aa-C6A
 with sigma of 0.04
 C4-O5 \\sim C4A-O5A
 with sigma of 0.04
 C4-H5 \\sim C4A-H5A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 Cd1-H2Wa \\sim Cd1-H2Wb
 with sigma of 0.02
 Cd1-N1A \\sim Cd1-N1
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C7, N1, C1, C5, C2, C4, C3, C6, N2, O5, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, N2A, C6A, C4A, O5A, C5A, C3A, N1A, C2A, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1(0.5) C1(0.5) H1(0.5) N2(0.5) H2(0.5) C2(0.5) H2a(0.5) C3(0.5)
 H3(0.5) C4(0.5) O5(0.5) C5(0.5) H5(0.5) C6(0.5) C7(0.5) H7a(0.5) H7b(0.5)
 C8(0.5) H8a(0.5) H8b(0.5) N2A(0.5) H2Aa(0.5) N1A(0.5) C1A(0.5) H1A(0.5)
 C5A(0.5) H5A(0.5) C2A(0.5) H2Ab(0.5) C4A(0.5) C3A(0.5) H3A(0.5) C6A(0.5)
 O5A(0.5) C7A(0.5) H7Aa(0.5) H7Ab(0.5)
6.a Riding coordinates:
 O1W(H1Wa,H1Wb), O3W(H3Wa,H3Wb), C7(H7a,H7b), C8(H8a,H8b), C7A(H7Aa,H7Ab)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), N2(H2), C2(H2a), C3(H3), C5(H5), C11(H11), C14(H14), C15(H15),
 C16(H16), N2A(H2Aa), C1A(H1A), C5A(H5A), C2A(H2Ab), C3A(H3A)
;
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cd1 Cd -0.439779(12) 0.665072(8) -0.021529(7) 0.03403(8) Uani 1.000000 D . . .
O1 O -0.26384(15) 0.62959(9) 0.04484(9) 0.0459(4) Uani 1.000000 . . . .
N1 N -0.5441(13) 0.6306(7) -0.1254(4) 0.037(2) Uani 0.500000 D U P 1
O1W O -0.56635(14) 0.60531(10) 0.05180(9) 0.0458(4) Uani 1.000000 . . . .
H1Wa H -0.60260(14) 0.56286(10) 0.04099(9) 0.0549(5) Uiso 1.000000 R . . .
H1Wb H -0.62285(14) 0.63249(10) 0.06782(9) 0.0549(5) Uiso 1.000000 R . . .
C1 C -0.5756(8) 0.6886(5) -0.1697(4) 0.0462(15) Uani 0.500000 D U P 1
H1 H -0.5577(8) 0.7400(5) -0.1574(4) 0.0554(18) Uiso 0.500000 DR . P 1
O2W O -0.31104(14) 0.72815(10) -0.09534(8) 0.0417(4) Uani 1.000000 D . . .
H2Wa H -0.2391(15) 0.7149(16) -0.0845(15) 0.0625(5) Uiso 1.000000 DR . . .
H2Wb H -0.312(2) 0.7770(9) -0.0875(15) 0.0625(5) Uiso 1.000000 DR . . .
O2 O -0.33386(14) 0.53371(9) -0.02013(9) 0.0449(4) Uani 1.000000 . . . .
N2 N -0.6008(9) 0.3981(5) -0.1933(4) 0.0436(18) Uani 0.500000 D U P 1
H2 H -0.5564(9) 0.4098(5) -0.1566(4) 0.052(2) Uiso 0.500000 DR . P 1
C2 C -0.6340(7) 0.6729(4) -0.2331(3) 0.0544(16) Uani 0.500000 D U P 1
H2a H -0.6536(7) 0.7133(4) -0.2640(3) 0.0653(19) Uiso 0.500000 DR . P 1
C3 C -0.6634(6) 0.5964(4) -0.2504(3) 0.0464(13) Uani 0.500000 D U P 1
H3 H -0.7064(6) 0.5850(4) -0.2921(3) 0.0557(16) Uiso 0.500000 DR . P 1
O3W O -0.25885(19) 0.32784(12) -0.11726(11) 0.0641(6) Uani 1.000000 . . . .
H3Wa H -0.18985(19) 0.32018(12) -0.09648(11) 0.0769(7) Uiso 1.000000 R . . .
H3Wb H -0.24877(19) 0.35879(12) -0.15091(11) 0.0769(7) Uiso 1.000000 R . . .
O3 O -0.06228(16) 0.29193(10) -0.03271(9) 0.0515(4) Uani 1.000000 . . . .
C4 C -0.6282(8) 0.5377(5) -0.2054(5) 0.0385(17) Uani 0.500000 D U P 1
O4 O 0.06998(14) 0.27151(9) 0.05379(8) 0.0420(4) Uani 1.000000 . . . .
O5 O -0.7201(8) 0.4450(4) -0.2817(4) 0.0761(19) Uani 0.500000 D U P 1
C5 C -0.5752(14) 0.5585(8) -0.1409(7) 0.039(2) Uani 0.500000 D U P 1
H5 H -0.5612(14) 0.5199(8) -0.1075(7) 0.047(3) Uiso 0.500000 DR . P 1
C6 C -0.6544(7) 0.4562(5) -0.2284(4) 0.0415(17) Uani 0.500000 D U P 1
C7 C -0.6111(8) 0.3173(5) -0.2116(4) 0.0523(19) Uani 0.500000 . U P 1
H7a H -0.6628(8) 0.3145(5) -0.2540(4) 0.063(2) Uiso 0.500000 R . P 1
H7b H -0.6479(8) 0.2880(5) -0.1753(4) 0.063(2) Uiso 0.500000 R . P 1
C8 C -0.4884(7) 0.2805(3) -0.2263(3) 0.0555(14) Uani 0.500000 . U P 1
H8a H -0.4961(7) 0.2242(3) -0.2243(3) 0.0666(16) Uiso 0.500000 R . P -1
H8b H -0.4309(7) 0.2980(3) -0.1896(3) 0.0666(16) Uiso 0.500000 R . P -1
C9 C -0.25742(18) 0.56033(12) 0.02456(11) 0.0331(4) Uani 1.000000 . . . .
C10 C -0.15675(18) 0.50980(12) 0.05489(10) 0.0312(4) Uani 1.000000 . . . .
C11 C -0.13138(17) 0.43807(12) 0.02588(11) 0.0314(4) Uani 1.000000 . . . .
H11 H -0.17710(17) 0.42096(12) -0.01319(11) 0.0376(5) Uiso 1.000000 R . . .
C12 C -0.03830(18) 0.39133(12) 0.05453(11) 0.0326(4) Uani 1.000000 . . . .
C13 C -0.00940(18) 0.31384(13) 0.02279(12) 0.0347(4) Uani 1.000000 . . . .
C14 C 0.0291(2) 0.41730(14) 0.11290(12) 0.0428(5) Uani 1.000000 . . . .
H14 H 0.0910(2) 0.38624(14) 0.13267(12) 0.0513(6) Uiso 1.000000 R . . .
C15 C 0.0049(2) 0.48914(15) 0.14197(13) 0.0513(6) Uani 1.000000 . . . .
H15 H 0.0512(2) 0.50641(15) 0.18078(13) 0.0615(8) Uiso 1.000000 R . . .
C16 C -0.0880(2) 0.53529(14) 0.11334(12) 0.0426(5) Uani 1.000000 . . . .
H16 H -0.1045(2) 0.58334(14) 0.13316(12) 0.0511(6) Uiso 1.000000 R . . .
N2A N -0.5664(9) 0.3835(6) -0.1887(5) 0.0481(19) Uani 0.500000 D U P 2
H2Aa H -0.5127(9) 0.4012(6) -0.1586(5) 0.08(2) Uiso 0.500000 DR . P 2
N1A N -0.5583(13) 0.6187(7) -0.1165(4) 0.042(2) Uani 0.500000 D U P 2
C1A C -0.6109(11) 0.6702(6) -0.1603(6) 0.072(3) Uani 0.500000 D U P 2
H1A H -0.6030(11) 0.7229(6) -0.1491(6) 0.08(2) Uiso 0.500000 DR . P 2
C5A C -0.5638(14) 0.5432(7) -0.1372(6) 0.037(2) Uani 0.500000 D U P 2
H5A H -0.5180(14) 0.5067(7) -0.1114(6) 0.021(10) Uiso 0.500000 DR . P 2
C2A C -0.6769(10) 0.6507(6) -0.2217(6) 0.085(3) Uani 0.500000 D U P 2
H2Ab H -0.7089(10) 0.6887(6) -0.2519(6) 0.08(2) Uiso 0.500000 DR . P 2
C4A C -0.6349(9) 0.5168(5) -0.1953(5) 0.0440(19) Uani 0.500000 D U P 2
C3A C -0.6926(10) 0.5715(5) -0.2354(5) 0.082(3) Uani 0.500000 D U P 2
H3A H -0.7437(10) 0.5558(5) -0.2728(5) 0.15(4) Uiso 0.500000 DR . P 2
C6A C -0.6458(9) 0.4322(5) -0.2166(5) 0.0451(19) Uani 0.500000 D U P 2
O5A O -0.7275(7) 0.4143(4) -0.2605(4) 0.0803(19) Uani 0.500000 D U P 2
C7A C -0.5639(10) 0.3000(5) -0.2058(4) 0.056(2) Uani 0.500000 . U P 2
H7Aa H -0.5172(10) 0.2731(5) -0.1690(4) 0.068(3) Uiso 0.500000 R . P 2
H7Ab H -0.6469(10) 0.2812(5) -0.2080(4) 0.068(3) Uiso 0.500000 R . P 2


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 2.3433(15) . ?
Cd1 N1 2.3288(18) . ?
Cd1 O1W 2.2857(16) . ?
Cd1 O2W 2.3330(16) . ?
Cd1 O2 2.5350(15) . ?
Cd1 O3 2.5618(16) 5_455 ?
Cd1 O4 2.3299(15) 5_455 ?
Cd1 N1A 2.3292(18) . ?
O1 C9 1.253(3) . ?
N1 C1 1.343(11) . ?
N1 C5 1.312(13) . ?
O1W H1Wa 0.8501 . ?
O1W H1Wb 0.8502 . ?
C1 H1 0.9300 . ?
C1 C2 1.375(9) . ?
O2W H2Wa 0.840(16) . ?
O2W H2Wb 0.850(16) . ?
O2 C9 1.257(3) . ?
N2 H2 0.8600 . ?
N2 C6 1.324(9) . ?
N2 C7 1.432(11) . ?
C2 H2a 0.9300 . ?
C2 C3 1.388(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(9) . ?
O3W H3Wa 0.8500 . ?
O3W H3Wb 0.8503 . ?
O3 C13 1.247(3) . ?
C4 C5 1.390(12) . ?
C4 C6 1.488(11) . ?
O4 C13 1.261(3) . ?
O5 C6 1.238(9) . ?
C5 H5 0.9300 . ?
C7 H7a 0.9701 . ?
C7 H7b 0.9700 . ?
C7 C8 1.535(10) . ?
C7 C8 1.785(12) 2_454 ?
C8 H8a 0.9702 . ?
C8 H8b 0.9704 . ?
C8 C7A 1.498(11) 2_454 ?
C9 C10 1.500(3) . ?
C10 C11 1.385(3) . ?
C10 C16 1.393(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(3) . ?
C12 C13 1.504(3) . ?
C12 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9300 . ?
N2A H2Aa 0.8600 . ?
N2A C6A 1.303(10) . ?
N2A C7A 1.468(11) . ?
N1A C1A 1.331(12) . ?
N1A C5A 1.353(13) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.395(12) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.405(13) . ?
C2A H2Ab 0.9300 . ?
C2A C3A 1.392(12) . ?
C4A C3A 1.351(11) . ?
C4A C6A 1.510(11) . ?
C3A H3A 0.9300 . ?
C6A O5A 1.239(10) . ?
C7A H7Aa 0.9699 . ?
C7A H7Ab 0.9700 . ?

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
N1 Cd1 O1 139.2(4) . . ?
O1W Cd1 O1 93.56(6) . . ?
O1W Cd1 N1 97.4(3) . . ?
O2W Cd1 O1 86.52(6) . . ?
O2W Cd1 N1 83.2(3) . . ?
O2W Cd1 O1W 178.99(6) . . ?
O2 Cd1 O1 52.92(5) . . ?
O2 Cd1 N1 89.4(4) . . ?
O2 Cd1 O1W 83.88(6) . . ?
O2 Cd1 O2W 96.96(6) . . ?
O3 Cd1 O1 133.05(5) 5_455 . ?
O3 Cd1 N1 84.8(4) 5_455 . ?
O3 Cd1 O1W 95.39(6) 5_455 . ?
O3 Cd1 O2W 83.82(6) 5_455 . ?
O3 Cd1 O2 174.03(5) 5_455 . ?
O4 Cd1 O1 81.67(5) 5_455 . ?
O4 Cd1 N1 137.5(4) 5_455 . ?
O4 Cd1 O1W 88.44(6) 5_455 . ?
O4 Cd1 O2W 90.57(6) 5_455 . ?
O4 Cd1 O2 133.10(5) 5_455 . ?
O4 Cd1 O3 52.69(5) 5_455 5_455 ?
N1A Cd1 O1 138.7(4) . . ?
N1A Cd1 N1 7.7(5) . . ?
N1A Cd1 O1W 89.9(3) . . ?
N1A Cd1 O2W 90.7(3) . . ?
N1A Cd1 O2 86.7(4) . . ?
N1A Cd1 O3 87.3(4) . 5_455 ?
N1A Cd1 O4 139.6(4) . 5_455 ?
C9 O1 Cd1 97.76(13) . . ?
C1 N1 Cd1 117.2(6) . . ?
C5 N1 Cd1 123.0(7) . . ?
C5 N1 C1 119.8(6) . . ?
H1Wa O1W Cd1 121.8 . . ?
H1Wb O1W Cd1 117.8 . . ?
H1Wb O1W H1Wa 102.3 . . ?
H1 C1 N1 119.6(4) . . ?
C2 C1 N1 120.8(7) . . ?
C2 C1 H1 119.6(5) . . ?
H2Wa O2W Cd1 108.8(18) . . ?
H2Wb O2W Cd1 109.7(18) . . ?
H2Wb O2W H2Wa 104(2) . . ?
C9 O2 Cd1 88.63(12) . . ?
C6 N2 H2 117.5(5) . . ?
C7 N2 H2 117.5(4) . . ?
C7 N2 C6 125.0(7) . . ?
H2a C2 C1 120.3(5) . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2a 120.3(3) . . ?
H3 C3 C2 120.5(3) . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.5(5) . . ?
H3Wb O3W H3Wa 107.7 . . ?
C13 O3 Cd1 87.95(12) . 5_545 ?
C5 C4 C3 118.0(8) . . ?
C6 C4 C3 117.1(7) . . ?
C6 C4 C5 124.9(8) . . ?
C13 O4 Cd1 98.53(13) . 5_545 ?
C4 C5 N1 122.5(9) . . ?
H5 C5 N1 118.8(5) . . ?
H5 C5 C4 118.8(7) . . ?
C4 C6 N2 118.6(7) . . ?
O5 C6 N2 122.1(8) . . ?
O5 C6 C4 119.2(7) . . ?
H7a C7 N2 106.9 . . ?
H7b C7 N2 110.6 . . ?
H7b C7 H7a 109.5 . . ?
C8 C7 N2 117.6(7) 2_454 . ?
C8 C7 N2 112.6(8) . . ?
C8 C7 H7a 76.8(3) 2_454 . ?
C8 C7 H7a 107.8(4) . . ?
C8 C7 H7b 109.3(4) . . ?
C8 C7 H7b 126.9(4) 2_454 . ?
H8a C8 C7 108.7 . . ?
H8a C8 C7 115.9 . 2_454 ?
H8b C8 C7 106.6 . . ?
H8b C8 C7 88.8 . 2_454 ?
H8b C8 H8a 109.5 . . ?
C7A C8 C7 18.7(4) 2_454 2_454 ?
C7A C8 C7 117.2(6) 2_454 . ?
C7A C8 H8a 107.2(4) 2_454 . ?
C7A C8 H8b 107.5(5) 2_454 . ?
O2 C9 O1 120.68(18) . . ?
C10 C9 O1 118.59(19) . . ?
C10 C9 O2 120.73(18) . . ?
C11 C10 C9 121.10(18) . . ?
C16 C10 C9 119.45(19) . . ?
C16 C10 C11 119.45(19) . . ?
H11 C11 C10 119.61(11) . . ?
C12 C11 C10 120.78(19) . . ?
C12 C11 H11 119.61(12) . . ?
C13 C12 C11 121.01(18) . . ?
C14 C12 C11 119.14(19) . . ?
C14 C12 C13 119.84(18) . . ?
O4 C13 O3 120.8(2) . . ?
C12 C13 O3 121.02(18) . . ?
C12 C13 O4 118.18(19) . . ?
H14 C14 C12 119.76(12) . . ?
C15 C14 C12 120.5(2) . . ?
C15 C14 H14 119.76(13) . . ?
H15 C15 C14 119.95(13) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.95(14) . . ?
C15 C16 C10 120.0(2) . . ?
H16 C16 C10 119.98(13) . . ?
H16 C16 C15 119.98(14) . . ?
C6A N2A H2Aa 118.3(5) . . ?
C7A N2A H2Aa 118.3(5) . . ?
C7A N2A C6A 123.5(8) . . ?
C1A N1A Cd1 118.5(7) . . ?
C5A N1A Cd1 124.9(8) . . ?
C5A N1A C1A 115.9(7) . . ?
H1A C1A N1A 117.7(5) . . ?
C2A C1A N1A 124.5(9) . . ?
C2A C1A H1A 117.7(6) . . ?
H5A C5A N1A 118.1(6) . . ?
C4A C5A N1A 123.8(9) . . ?
C4A C5A H5A 118.1(6) . . ?
H2Ab C2A C1A 121.7(6) . . ?
C3A C2A C1A 116.6(9) . . ?
C3A C2A H2Ab 121.7(5) . . ?
C3A C4A C5A 117.2(9) . . ?
C6A C4A C5A 124.0(8) . . ?
C6A C4A C3A 118.8(8) . . ?
C4A C3A C2A 121.2(9) . . ?
H3A C3A C2A 119.4(5) . . ?
H3A C3A C4A 119.4(5) . . ?
C4A C6A N2A 117.4(7) . . ?
O5A C6A N2A 124.7(8) . . ?
O5A C6A C4A 117.8(8) . . ?
N2A C7A C8 115.3(7) . 2_454 ?
H7Aa C7A C8 108.6(4) . 2_454 ?
H7Aa C7A N2A 108.3 . . ?
H7Ab C7A C8 107.4(5) . 2_454 ?
H7Ab C7A N2A 107.7 . . ?
H7Ab C7A H7Aa 109.5 . . ?

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
Cd1 O1 C9 O2 1.44(15) . . . . ?
Cd1 O1 C9 C10 -178.41(10) . . . . ?
Cd1 N1 C1 C2 177.9(6) . . . . ?
Cd1 N1 C5 C4 -174.4(10) . . . . ?
Cd1 O2 C9 O1 -1.32(14) . . . . ?
Cd1 O2 C9 C10 178.53(9) . . . . ?
Cd1 O3 C13 O4 1.47(15) 5_545 . . . ?
Cd1 O3 C13 C12 -178.60(10) 5_545 . . . ?
Cd1 O4 C13 O3 -1.64(15) 5_545 . . . ?
Cd1 O4 C13 C12 178.44(11) 5_545 . . . ?
Cd1 N1A C1A C2A 175.3(9) . . . . ?
Cd1 N1A C5A C4A -179.1(10) . . . . ?
O1 C9 C10 C11 -168.01(19) . . . . ?
O1 C9 C10 C16 12.3(2) . . . . ?
N1 C1 C2 C3 1.7(11) . . . . ?
N1 C5 C4 C3 -8.8(18) . . . . ?
N1 C5 C4 C6 173.9(12) . . . . ?
C1 C2 C3 C4 -3.2(10) . . . . ?
O2 C9 C10 C11 12.1(2) . . . . ?
O2 C9 C10 C16 -167.6(2) . . . . ?
N2 C6 C4 C3 166.4(8) . . . . ?
N2 C6 C4 C5 -16.2(12) . . . . ?
N2 C7 C8 C7 -55.3(9) . . . 2_454 ?
N2 C7 C8 C7A -75.6(7) . . . 2_454 ?
C2 C3 C4 C5 6.5(11) . . . . ?
C2 C3 C4 C6 -176.0(7) . . . . ?
C3 C4 C6 O5 -9.6(10) . . . . ?
O3 C13 C12 C11 5.1(3) . . . . ?
O3 C13 C12 C14 -174.4(2) . . . . ?
O4 C13 C12 C11 -175.0(2) . . . . ?
O4 C13 C12 C14 5.6(3) . . . . ?
C7 C8 C7 C8 51.1(11) . 2_454 2_454 . ?
C7 C8 C7A N2A -68(2) . 2_454 . . ?
C7 C8 C7A N2A 49.2(7) . . 2_454 2_454 ?
C8 C7A N2A C6A 76.9(10) 2_454 . . . ?
C9 C10 C11 C12 -179.64(19) . . . . ?
C9 C10 C16 C15 179.8(2) . . . . ?
C10 C11 C12 C13 -179.28(19) . . . . ?
C10 C11 C12 C14 0.2(2) . . . . ?
C10 C16 C15 C14 -0.5(3) . . . . ?
C11 C12 C14 C15 -0.6(3) . . . . ?
C12 C14 C15 C16 0.8(3) . . . . ?
N2A C6A C4A C5A -14.8(12) . . . . ?
N2A C6A C4A C3A 162.5(9) . . . . ?
N1A C1A C2A C3A 3.2(15) . . . . ?
N1A C5A C4A C3A 5.5(17) . . . . ?
N1A C5A C4A C6A -177.1(12) . . . . ?
C1A C2A C3A C4A -7.4(14) . . . . ?
C5A C4A C3A C2A 3.3(13) . . . . ?
C5A C4A C6A O5A 166.9(11) . . . . ?
C2A C3A C4A C6A -174.2(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O2W H2Wa 1 0.8500 0.0200 0.0100
O2W H2Wb 1 0.8500 0.0200 -0.0005
H2Wa H2Wb 1 1.3400 0.0400 0.0108

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cd1 N1 1 36
Cd1 H2Wa 1 35
Cd1 H2Wb 1 35
Cd1 N1A 1 36
N1 C1 1 1
N1 H1 1 11
N1 C2 1 12
N1 C4 1 26
N1 C5 1 3
N1 H5 1 27
C1 H1 1 2
C1 C2 1 4
C1 H2a 1 13
C1 C3 1 14
C1 C5 1 16
H1 C2 1 17
N2 H2 1 7
N2 C4 1 29
N2 O5 1 30
N2 C6 1 9
H2 C6 1 31
C2 H2a 1 5
C2 C3 1 6
C2 H3 1 20
C2 C4 1 21
H2a C3 1 23
C3 H3 1 8
C3 C4 1 10
C3 C5 1 24
C3 C6 1 25
H3 C4 1 28
C4 O5 1 32
C4 C5 1 15
C4 H5 1 33
C4 C6 1 18
O5 C6 1 19
C5 H5 1 22
C5 C6 1 34
N2A H2Aa 1 7
N2A C4A 1 29
N2A C6A 1 9
N2A O5A 1 30
H2Aa C6A 1 31
N1A C1A 1 1
N1A H1A 1 11
N1A C5A 1 3
N1A H5A 1 27
N1A C2A 1 12
N1A C4A 1 26
C1A H1A 1 2
C1A C5A 1 16
C1A C2A 1 4
C1A H2Ab 1 13
C1A C3A 1 14
H1A C2A 1 17
C5A H5A 1 22
C5A C6A 1 34
C2A H2Ab 1 5
C2A C4A 1 21
C2A C3A 1 6
C2A H3A 1 20
H2Ab C3A 1 23
C4A C5A 1 15
C4A H5A 1 33
C4A C6A 1 18
C4A O5A 1 32
C3A C5A 1 24
C3A C4A 1 10
C3A H3A 1 8
C3A C6A 1 25
H3A C4A 1 28
O5A C6A 1 19

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3373 0.0060 0.0060
2 0.0200 0.9300 0.0000 0.0000
3 0.0200 1.3323 0.0206 0.0206
4 0.0200 1.3851 0.0102 0.0102
5 0.0200 0.9300 0.0000 0.0000
6 0.0200 1.3901 0.0023 0.0023
7 0.0200 0.8600 0.0000 0.0000
8 0.0200 0.9300 0.0000 0.0000
9 0.0200 1.3136 0.0107 0.0107
10 0.0200 1.3605 0.0097 0.0097
11 0.0400 1.9612 0.0146 0.0146
12 0.0400 2.3884 0.0252 0.0252
13 0.0400 2.0275 0.0161 0.0161
14 0.0400 2.3782 0.0070 0.0070
15 0.0200 1.3973 0.0074 0.0074
16 0.0400 2.2859 0.0110 0.0110
17 0.0400 2.0048 0.0000 0.0000
18 0.0200 1.4990 0.0107 0.0107
19 0.0200 1.2388 0.0005 0.0005
20 0.0400 2.0216 0.0032 0.0032
21 0.0400 2.3839 0.0065 0.0065
22 0.0200 0.9300 0.0000 0.0000
23 0.0400 2.0321 0.0088 0.0088
24 0.0400 2.3586 0.0069 0.0069
25 0.0400 2.4516 0.0122 0.0122
26 0.0400 2.4005 0.0322 0.0322
27 0.0400 1.9545 0.0155 0.0155
28 0.0400 1.9945 0.0141 0.0141
29 0.0400 2.4131 0.0068 0.0068
30 0.0400 2.2475 0.0048 0.0048
31 0.0400 1.8766 0.0063 0.0063
32 0.0400 2.3563 0.0017 0.0017
33 0.0400 2.0137 0.0034 0.0034
34 0.0400 2.5627 0.0105 0.0105
35 0.0200 2.7306 0.0084 0.0084
36 0.0010 2.3290 0.0002 0.0002

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N1 C1 0.004000 -0.004039 -0.002891 0.000242
N1 C2 0.004000 -0.005205 -0.001032 -0.004204
N1 C4 0.004000 -0.003558 0.001532 0.000981
N1 C5 0.004000 -0.001372 0.000076 -0.000290
C1 C2 0.004000 -0.004638 -0.001537 -0.001607
C1 C3 0.004000 -0.011122 -0.009166 0.000364
C1 C5 0.004000 -0.004291 -0.000697 -0.003023
N2 C4 0.004000 -0.014889 0.001944 0.001189
N2 O5 0.004000 0.004686 0.013064 -0.010317
N2 C6 0.004000 -0.006291 0.004269 -0.000871
N2 C7 0.004000 -0.001617 0.009493 -0.000751
N2 C8 0.004000 -0.007629 0.022026 -0.004131
C2 C3 0.004000 -0.006910 -0.005703 -0.002757
C2 C4 0.004000 -0.009378 -0.005229 0.001307
C3 C4 0.004000 0.000828 -0.008942 -0.001196
C3 C5 0.004000 0.004603 -0.001099 -0.006337
C3 C6 0.004000 -0.016280 -0.007230 0.004856
C4 O5 0.004000 -0.007322 -0.004603 0.003056
C4 C5 0.004000 0.001597 0.000239 -0.001853
C4 C6 0.004000 -0.007464 0.001121 0.000217
O5 C6 0.004000 0.005530 -0.003348 -0.001919
C5 C6 0.004000 -0.003873 0.000867 0.003288
C6 C7 0.004000 -0.016301 0.001764 0.004800
C7 C8 0.004000 0.016856 0.006266 -0.011893
N2A C4A 0.004000 -0.010087 0.001276 -0.001994
N2A C6A 0.004000 0.001127 0.002808 0.001111
N2A O5A 0.004000 0.010904 0.013706 -0.006708
N2A C7A 0.004000 -0.001297 0.010916 0.011226
N1A C1A 0.004000 -0.007958 -0.002521 -0.009074
N1A C5A 0.004000 -0.003407 -0.000556 0.003222
N1A C2A 0.004000 -0.014202 0.004959 -0.014046
N1A C4A 0.004000 -0.009084 0.000587 -0.001509
C1A C5A 0.004000 -0.007216 -0.005203 0.006969
C1A C2A 0.004000 -0.011904 0.004006 0.000505
C1A C3A 0.004000 -0.012398 -0.002753 -0.001789
C5A C4A 0.004000 -0.002878 0.000927 -0.001295
C5A C3A 0.004000 -0.001955 -0.002775 -0.014504
C5A C6A 0.004000 -0.006833 0.001323 -0.000005
C2A C4A 0.004000 -0.015362 -0.009941 0.005663
C2A C3A 0.004000 -0.006215 -0.003290 0.003085
C4A C3A 0.004000 -0.001509 0.000196 -0.005020
C4A C6A 0.004000 -0.004905 0.002599 0.006884
C4A O5A 0.004000 -0.007194 -0.009559 -0.003815
C3A C6A 0.004000 -0.013964 -0.008815 0.013507
C6A O5A 0.004000 0.001600 0.000737 -0.002208
C6A C7A 0.004000 -0.017451 -0.003306 0.008096

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C1A 0.0100
C2A 0.0100
C3A 0.0100

####################################################################### 
# 
# 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_Cd_CP_4
_database_code_depnum_ccdc_archive 'CCDC 2278141'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-02
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.09.29 svn.re1ec1418 for OlexSys, GUI svn.r6697)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H20 Cd N4 O7, 1.5(H2 O)'
_chemical_formula_sum            'C23 H23 Cd N4 O8.5'
_chemical_formula_weight         603.872
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
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd 0.13958 4.66053 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   27.3243(2)
_cell_length_b                   10.2895(1)
_cell_length_c                   17.8117(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.530(1)
_cell_angle_gamma                90
_cell_volume                     4824.99(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      3.36
_exptl_absorpt_coefficient_mu    7.768
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2451.256
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.9828
_diffrn_reflns_Laue_measured_fraction_max 0.9785
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13484
_diffrn_reflns_point_group_measured_fraction_full 0.9828
_diffrn_reflns_point_group_measured_fraction_max 0.9785
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.15
_diffrn_reflns_theta_min         3.36
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9828
_diffrn_measured_fraction_theta_max 0.9785
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4274
_reflns_number_total             4324
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.0890
_refine_diff_density_min         -1.3558
_refine_diff_density_rms         0.1743
_refine_ls_d_res_high            0.8305
_refine_ls_d_res_low             13.1634
_refine_ls_extinction_coef       0.000083(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     531
_refine_ls_number_reflns         4324
_refine_ls_number_restraints     428
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      0.8698
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+235.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1449
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 N2-C11 \\sim N2A-C11A
 with sigma of 0.02
 N2-C15 \\sim N2A-C15A
 with sigma of 0.02
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 N2-C12 \\sim N2A-C12A
 with sigma of 0.04
 N2-C14 \\sim N2A-C14A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 N3-C6 \\sim N3A-C6A
 with sigma of 0.02
 N3-C7 \\sim N3A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N4-C9 \\sim N4A-C9A
 with sigma of 0.02
 N4-C10 \\sim N4A-C10A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.02
 O6-C6 \\sim O6A-C6A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 O7-C10 \\sim O7A-C10A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C10-C14 \\sim C10A-C14A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 N3-C4 \\sim N3A-C4A
 with sigma of 0.04
 N3-O6 \\sim N3A-O6A
 with sigma of 0.04
 N3-C8 \\sim N3A-C8A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
 N4-O7 \\sim N4A-O7A
 with sigma of 0.04
 N4-C8 \\sim N4A-C8A
 with sigma of 0.04
 N4-C14 \\sim N4A-C14A
 with sigma of 0.04
 C4-O6 \\sim C4A-O6A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 O7-C14 \\sim O7A-C14A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 C10-C13 \\sim C10A-C13A
 with sigma of 0.04
 C10-C15 \\sim C10A-C15A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N2A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N1) \\sim Ueq, Uanis(N1A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C5, N1, C1, C2, C4, C3, C6, N3, O6, C7, C8, C9, N4, C10, O7, C14, C13, C15,
 C12, N2, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4A, C10A, N4A, O7A, C14A, C9A, C13A, C15A, C8A, C12A, N2A, C7A, C11A, N3A,
 C6A, O6A, C5A, C3A, N1A, C2A, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1(0.5) C1(0.5) H1(0.5) O1W(0.6) H1Wa(0.6) H1Wb(0.6) N2(0.5)
 C2(0.5) H2(0.5) O2W(0.9) H2Wa(0.9) H2Wb(0.9) N3(0.5) H3(0.5) C3(0.5) H3a(0.5)
 N4(0.5) H4(0.5) C4(0.5) C5(0.5) H5a(0.5) O6(0.5) C6(0.5) C7(0.5) H7a(0.5)
 H7b(0.5) O7(0.5) C8(0.5) H8a(0.5) H8b(0.5) C9(0.5) H9a(0.5) H9b(0.5) C10(0.5)
 C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) C15(0.5)
 H15(0.5) C10A(0.5) N1A(0.5) C1A(0.5) H1A(0.5) C5A(0.5) H5Aa(0.5) C2A(0.5)
 H2A(0.5) C4A(0.5) C3A(0.5) H3Aa(0.5) C6A(0.5) N3A(0.5) H3Ab(0.5) O6A(0.5)
 C7A(0.5) H7Aa(0.5) H7Ab(0.5) C8A(0.5) H8Aa(0.5) H8Ab(0.5) C9A(0.5) H9Aa(0.5)
 H9Ab(0.5) N4A(0.5) H4A(0.5) O7A(0.5) C14A(0.5) C13A(0.5) H13A(0.5) C15A(0.5)
 H15A(0.5) C12A(0.5) H12A(0.5) N2A(0.5) C11A(0.5) H11A(0.5)
6.a Free rotating group:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C7A(H7Aa,H7Ab), C8A(H8Aa,H8Ab),
 C9A(H9Aa,H9Ab)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N3(H3), C3(H3a), N4(H4), C5(H5a), C11(H11), C12(H12),
 C13(H13), C15(H15), C18(H18), C19(H19), C23(H23), C1A(H1A), C5A(H5Aa),
 C2A(H2A), C3A(H3Aa), N3A(H3Ab), N4A(H4A), C13A(H13A), C15A(H15A), C12A(H12A),
 C11A(H11A)
6.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cd1 Cd 0.020038(19) 0.86750(5) 0.07930(3) 0.02671(17) Uani 1.000000 . . . .
O1 O 0.0195(3) 0.6388(5) 0.0731(3) 0.0488(15) Uani 1.000000 . . . .
N1 N 0.1032(13) 0.907(5) 0.066(2) 0.036(6) Uani 0.500000 D U P 1
C1 C 0.1232(12) 0.857(4) 0.010(2) 0.070(12) Uani 0.500000 D U P 1
H1 H 0.1033(12) 0.803(4) -0.028(2) 0.084(14) Uiso 0.500000 R . P 1
O1W O 0.4275(4) 1.0043(10) 0.5187(6) 0.044(2) Uani 0.600000 . . P .
H1Wa H 0.444(4) 1.029(16) 0.487(7) 0.065(3) Uiso 0.600000 G . P .
H1Wb H 0.449(4) 0.961(15) 0.553(7) 0.065(3) Uiso 0.600000 G . P .
O2 O 0.0531(4) 0.7252(6) 0.1861(4) 0.081(3) Uani 1.000000 . . . .
N2 N 0.4351(9) 0.650(3) 0.5922(15) 0.029(5) Uani 0.500000 D U P 1
C2 C 0.1719(9) 0.883(3) 0.0092(16) 0.051(6) Uani 0.500000 D U P 1
H2 H 0.1839(9) 0.857(3) -0.0325(16) 0.061(7) Uiso 0.500000 R . P 1
O2W O 0.3007(4) 0.7996(12) 0.1517(8) 0.106(4) Uani 0.900000 . . P .
H2Wa H 0.303(7) 0.79(2) 0.200(4) 0.159(6) Uiso 0.900000 G . P .
H2Wb H 0.326(5) 0.762(19) 0.143(10) 0.159(6) Uiso 0.900000 G . P .
O3 O 0.0330(2) 0.0353(5) 0.1646(3) 0.0354(12) Uani 1.000000 . . . .
N3 N 0.2654(7) 1.073(2) 0.2123(14) 0.046(5) Uani 0.500000 D U P 1
H3 H 0.2788(7) 1.032(2) 0.1806(14) 0.055(6) Uiso 0.500000 R . P 1
C3 C 0.2037(10) 0.950(3) 0.0721(16) 0.055(7) Uani 0.500000 D U P 1
H3a H 0.2380(10) 0.961(3) 0.0750(16) 0.066(9) Uiso 0.500000 R . P 1
O4 O 0.0104(2) 0.1444(6) 0.0547(3) 0.0422(14) Uani 1.000000 . . . .
N4 N 0.3290(9) 0.888(2) 0.4364(11) 0.052(6) Uani 0.500000 D U P 1
H4 H 0.3608(9) 0.906(2) 0.4462(11) 0.063(7) Uiso 0.500000 R . P 1
C4 C 0.1839(9) 1.002(3) 0.1304(17) 0.049(7) Uani 0.500000 D U P 1
O5 O 0.1039(3) 0.3482(6) 0.3722(3) 0.066(2) Uani 1.000000 . . . .
H5 H 0.094(4) 0.404(8) 0.3979(8) 0.099(3) Uiso 1.000000 GR . . .
C5 C 0.1334(12) 0.981(6) 0.121(2) 0.037(8) Uani 0.500000 D U P 1
H5a H 0.1186(12) 1.021(6) 0.156(2) 0.044(9) Uiso 0.500000 R . P 1
O6 O 0.1940(6) 1.129(2) 0.2423(11) 0.090(6) Uani 0.500000 D U P 1
C6 C 0.2153(7) 1.072(2) 0.1997(13) 0.049(6) Uani 0.500000 D U P 1
C7 C 0.2988(8) 1.141(2) 0.2793(13) 0.046(5) Uani 0.500000 D U P 1
H7a H 0.2787(8) 1.203(2) 0.2997(13) 0.055(6) Uiso 0.500000 R . P 1
H7b H 0.3240(8) 1.190(2) 0.2618(13) 0.055(6) Uiso 0.500000 R . P 1
O7 O 0.2684(5) 0.7658(18) 0.4565(10) 0.088(6) Uani 0.500000 D U P 1
C8 C 0.3253(9) 1.050(2) 0.3435(14) 0.046(6) Uani 0.500000 D U P 1
H8a H 0.3488(9) 0.997(2) 0.3247(14) 0.055(7) Uiso 0.500000 R . P 1
H8b H 0.3451(9) 1.101(2) 0.3867(14) 0.055(7) Uiso 0.500000 R . P 1
C9 C 0.2894(10) 0.959(3) 0.3743(17) 0.049(7) Uani 0.500000 D U P 1
H9a H 0.2661(10) 1.008(3) 0.3962(17) 0.059(9) Uiso 0.500000 R . P 1
H9b H 0.2704(10) 0.901(3) 0.3341(17) 0.059(9) Uiso 0.500000 R . P 1
C10 C 0.3123(6) 0.7966(17) 0.4739(10) 0.044(4) Uani 0.500000 D U P 1
C11 C 0.4198(11) 0.607(2) 0.6529(15) 0.028(5) Uani 0.500000 D U P 1
H11 H 0.4430(11) 0.563(2) 0.6924(15) 0.033(6) Uiso 0.500000 R . P 1
C12 C 0.3718(11) 0.624(4) 0.6595(18) 0.060(11) Uani 0.500000 D U P 1
H12 H 0.3626(11) 0.596(4) 0.7036(18) 0.072(13) Uiso 0.500000 R . P 1
C13 C 0.3374(9) 0.683(3) 0.5992(13) 0.054(7) Uani 0.500000 D U P 1
H13 H 0.3041(9) 0.693(3) 0.6016(13) 0.065(8) Uiso 0.500000 R . P 1
C14 C 0.3509(6) 0.7275(17) 0.5361(9) 0.035(4) Uani 0.500000 D U P 1
C15 C 0.4052(8) 0.735(3) 0.5427(14) 0.036(6) Uani 0.500000 D U P 1
H15 H 0.4185(8) 0.794(3) 0.5142(14) 0.044(7) Uiso 0.500000 R . P 1
C16 C 0.0398(3) 0.6272(7) 0.1462(4) 0.0322(16) Uani 1.000000 . . . .
C17 C 0.0476(3) 0.4961(7) 0.1800(4) 0.0338(17) Uani 1.000000 . . . .
C18 C 0.0338(3) 0.3829(7) 0.1369(4) 0.0296(16) Uani 1.000000 . . . .
H18 H 0.0182(3) 0.3885(7) 0.0838(4) 0.0355(19) Uiso 1.000000 R . . .
C19 C 0.0660(3) 0.2539(8) 0.2502(4) 0.0374(19) Uani 1.000000 . . . .
H19 H 0.0725(3) 0.1728(8) 0.2738(4) 0.045(2) Uiso 1.000000 R . . .
C20 C 0.0793(4) 0.3650(8) 0.2939(5) 0.049(2) Uani 1.000000 . . . .
C21 C 0.0429(3) 0.2632(7) 0.1715(4) 0.0273(15) Uani 1.000000 . . . .
C22 C 0.0273(3) 0.1380(7) 0.1270(4) 0.0285(15) Uani 1.000000 . . . .
C23 C 0.0699(3) 0.4857(7) 0.2609(4) 0.042(2) Uani 1.000000 . . . .
H23 H 0.0781(3) 0.5600(7) 0.2914(4) 0.050(3) Uiso 1.000000 R . . .
C10A C 0.3295(6) 0.8830(15) 0.5139(8) 0.037(3) Uani 0.500000 D U P 2
N1A N 0.0993(13) 0.907(5) 0.065(2) 0.037(6) Uani 0.500000 D U P 2
C1A C 0.1150(9) 0.849(2) 0.0072(15) 0.035(5) Uani 0.500000 D U P 2
H1A H 0.0912(9) 0.801(2) -0.0289(15) 0.042(6) Uiso 0.500000 R . P 2
C5A C 0.1356(12) 0.968(6) 0.118(3) 0.046(13) Uani 0.500000 D U P 2
H5Aa H 0.1272(12) 0.998(6) 0.162(3) 0.055(15) Uiso 0.500000 R . P 2
C2A C 0.1625(10) 0.858(4) -0.0026(19) 0.081(12) Uani 0.500000 D U P 2
H2A H 0.1711(10) 0.815(4) -0.0434(19) 0.097(14) Uiso 0.500000 R . P 2
C4A C 0.1840(8) 0.989(3) 0.1140(15) 0.039(5) Uani 0.500000 D U P 2
C3A C 0.1981(9) 0.933(3) 0.0517(16) 0.054(8) Uani 0.500000 D U P 2
H3Aa H 0.2306(9) 0.946(3) 0.0461(16) 0.065(9) Uiso 0.500000 R . P 2
C6A C 0.2173(6) 1.075(2) 0.1721(12) 0.040(4) Uani 0.500000 D U P 2
N3A N 0.2650(6) 1.034(2) 0.2009(13) 0.040(4) Uani 0.500000 D U P 2
H3Ab H 0.2738(6) 0.963(2) 0.1835(13) 0.048(5) Uiso 0.500000 R . P 2
O6A O 0.1987(5) 1.1770(14) 0.1908(9) 0.059(4) Uani 0.500000 D U P 2
C7A C 0.3036(8) 1.105(2) 0.2610(12) 0.046(5) Uani 0.500000 D U P 2
H7Aa H 0.3293(8) 1.140(2) 0.2380(12) 0.055(6) Uiso 0.500000 R . P 2
H7Ab H 0.2877(8) 1.178(2) 0.2801(12) 0.055(6) Uiso 0.500000 R . P 2
C8A C 0.3288(8) 1.016(3) 0.3289(13) 0.049(6) Uani 0.500000 D U P 2
H8Aa H 0.3379(8) 0.935(3) 0.3081(13) 0.059(7) Uiso 0.500000 R . P 2
H8Ab H 0.3599(8) 1.056(3) 0.3591(13) 0.059(7) Uiso 0.500000 R . P 2
C9A C 0.2948(10) 0.984(3) 0.3842(17) 0.050(7) Uani 0.500000 D U P 2
H9Aa H 0.2927(10) 1.061(3) 0.4151(17) 0.060(8) Uiso 0.500000 R . P 2
H9Ab H 0.2608(10) 0.964(3) 0.3531(17) 0.060(8) Uiso 0.500000 R . P 2
N4A N 0.3150(8) 0.872(2) 0.4378(10) 0.047(5) Uani 0.500000 D U P 2
H4A H 0.3171(8) 0.797(2) 0.4175(10) 0.056(6) Uiso 0.500000 R . P 2
O7A O 0.3207(5) 0.9778(12) 0.5497(7) 0.053(3) Uani 0.500000 D U P 2
C14A C 0.3602(6) 0.7733(16) 0.5587(9) 0.033(3) Uani 0.500000 D U P 2
C13A C 0.3481(8) 0.713(3) 0.6197(12) 0.050(6) Uani 0.500000 D U P 2
H13A H 0.3179(8) 0.732(3) 0.6318(12) 0.060(8) Uiso 0.500000 R . P 2
C15A C 0.4002(7) 0.709(3) 0.5323(14) 0.032(5) Uani 0.500000 D U P 2
H15A H 0.3994(7) 0.710(3) 0.4797(14) 0.039(6) Uiso 0.500000 R . P 2
C12A C 0.3822(11) 0.623(3) 0.6634(16) 0.048(9) Uani 0.500000 D U P 2
H12A H 0.3744(11) 0.580(3) 0.7048(16) 0.058(10) Uiso 0.500000 R . P 2
N2A N 0.4385(10) 0.646(3) 0.5839(15) 0.032(5) Uani 0.500000 D U P 2
C11A C 0.4273(11) 0.596(3) 0.6460(16) 0.038(7) Uani 0.500000 D U P 2
H11A H 0.4507(11) 0.542(3) 0.6787(16) 0.046(9) Uiso 0.500000 R . P 2


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 2.356(5) . y
Cd1 N1 2.38(3) . y
Cd1 O2 2.378(6) . y
Cd1 N2 2.40(2) 8_465 y
Cd1 O3 2.264(5) 1_565 y
Cd1 O4 2.312(5) 3_565 y
Cd1 N1A 2.28(3) . y
Cd1 N2A 2.26(2) 8_465 y
O1 C16 1.276(9) . ?
N1 C1 1.37(3) . ?
N1 C5 1.33(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.36(2) . ?
O1W H1Wa 0.8503 . ?
O1W H1Wb 0.8501 . ?
O2 C16 1.232(9) . ?
N2 C11 1.33(2) . ?
N2 C15 1.35(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.40(2) . ?
O2W H2Wa 0.8500 . ?
O2W H2Wb 0.8497 . ?
O3 C22 1.240(9) . ?
N3 H3 0.8600 . ?
N3 C6 1.33(2) . ?
N3 C7 1.47(2) . ?
C3 H3a 0.9300 . ?
C3 C4 1.40(2) . ?
O4 C22 1.247(8) . ?
N4 H4 0.8600 . ?
N4 C9 1.52(2) . ?
N4 C10 1.30(2) . ?
C4 C5 1.36(2) . ?
C4 C6 1.49(2) . ?
O5 H5 0.8200 . ?
O5 C20 1.388(9) . ?
C5 H5a 0.9300 . ?
O6 C6 1.22(2) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.51(2) . ?
O7 C10 1.198(18) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.56(3) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C10 C14 1.489(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.36(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.37(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.35(2) . ?
C14 C15 1.46(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.469(11) . ?
C17 C18 1.391(10) . ?
C17 C23 1.410(10) . ?
C18 H18 0.9300 . ?
C18 C21 1.370(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(11) . ?
C19 C21 1.378(10) . ?
C20 C23 1.369(11) . ?
C21 C22 1.513(10) . ?
C23 H23 0.9300 . ?
C10A N4A 1.31(2) . ?
C10A O7A 1.223(17) . ?
C10A C14A 1.501(18) . ?
N1A C1A 1.36(2) . ?
N1A C5A 1.33(3) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.36(2) . ?
C5A H5Aa 0.9300 . ?
C5A C4A 1.36(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.41(2) . ?
C4A C3A 1.39(2) . ?
C4A C6A 1.48(2) . ?
C3A H3Aa 0.9300 . ?
C6A N3A 1.33(2) . ?
C6A O6A 1.25(2) . ?
N3A H3Ab 0.8600 . ?
N3A C7A 1.48(2) . ?
C7A H7Aa 0.9700 . ?
C7A H7Ab 0.9700 . ?
C7A C8A 1.53(2) . ?
C8A H8Aa 0.9700 . ?
C8A H8Ab 0.9700 . ?
C8A C9A 1.56(3) . ?
C9A H9Aa 0.9700 . ?
C9A H9Ab 0.9700 . ?
C9A N4A 1.51(2) . ?
N4A H4A 0.8600 . ?
C14A C13A 1.36(2) . ?
C14A C15A 1.46(2) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.40(2) . ?
C15A H15A 0.9300 . ?
C15A N2A 1.36(2) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.38(2) . ?
N2A C11A 1.33(2) . ?
C11A H11A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O1 99.3(13) . . y
O2 Cd1 O1 54.5(2) . . y
O2 Cd1 N1 90.9(14) . . y
N2 Cd1 O1 86.3(7) 8_465 . y
N2 Cd1 N1 174.3(15) 8_465 . y
N2 Cd1 O2 92.7(8) 8_465 . y
O3 Cd1 O1 142.26(19) 1_565 . y
O3 Cd1 N1 87.3(8) 1_565 . y
O3 Cd1 O2 88.6(2) 1_565 . y
O3 Cd1 N2 88.5(6) 1_565 8_465 y
O4 Cd1 O1 84.4(2) 3_565 . y
O4 Cd1 N1 89.8(10) 3_565 . y
O4 Cd1 O2 138.4(2) 3_565 . y
O4 Cd1 N2 90.3(6) 3_565 8_465 y
O4 Cd1 O3 132.99(19) 3_565 1_565 y
N1A Cd1 O1 99.5(13) . . y
N1A Cd1 N1 1(3) . . y
N1A Cd1 O2 91.6(15) . . y
N1A Cd1 N2 174.0(16) . 8_465 y
N1A Cd1 O3 87.5(9) . 1_565 y
N1A Cd1 O4 89.2(10) . 3_565 y
N2A Cd1 O1 86.9(8) 8_465 . y
N2A Cd1 N1 172.7(17) 8_465 . y
N2A Cd1 O2 95.7(8) 8_465 . y
N2A Cd1 N2 3.4(13) 8_465 8_465 y
N2A Cd1 O3 90.1(6) 8_465 1_565 y
N2A Cd1 O4 87.0(7) 8_465 3_565 y
N2A Cd1 N1A 172.2(17) 8_465 . y
C16 O1 Cd1 92.9(4) . . ?
C1 N1 Cd1 126(2) . . ?
C5 N1 Cd1 117(2) . . ?
C5 N1 C1 118(3) . . ?
H1 C1 N1 119.5(16) . . ?
C2 C1 N1 121(2) . . ?
C2 C1 H1 119.5(16) . . ?
H1Wb O1W H1Wa 104.5 . . ?
C16 O2 Cd1 93.0(5) . . ?
C11 N2 Cd1 125.0(17) . 8_566 ?
C15 N2 Cd1 114.7(16) . 8_566 ?
C15 N2 C11 119(2) . . ?
H2 C2 C1 120.4(16) . . ?
C3 C2 C1 119(2) . . ?
C3 C2 H2 120.4(13) . . ?
H2Wb O2W H2Wa 104.5 . . ?
C22 O3 Cd1 108.2(5) . 1_545 ?
C6 N3 H3 119.2(11) . . ?
C7 N3 H3 119.2(12) . . ?
C7 N3 C6 121.7(18) . . ?
H3a C3 C2 120.0(13) . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3a 120.0(12) . . ?
C22 O4 Cd1 173.9(5) . 3_565 ?
C9 N4 H4 121.8(12) . . ?
C10 N4 H4 121.8(12) . . ?
C10 N4 C9 116.4(19) . . ?
C5 C4 C3 115(2) . . ?
C6 C4 C3 123.2(18) . . ?
C6 C4 C5 122(2) . . ?
C20 O5 H5 109.5 . . ?
C4 C5 N1 126(3) . . ?
H5a C5 N1 116.8(18) . . ?
H5a C5 C4 116.8(16) . . ?
C4 C6 N3 118.8(17) . . ?
O6 C6 N3 122.3(18) . . ?
O6 C6 C4 118.8(17) . . ?
H7a C7 N3 109.1(11) . . ?
H7b C7 N3 109.1(13) . . ?
H7b C7 H7a 107.82413477(2) . . ?
C8 C7 N3 112.6(18) . . ?
C8 C7 H7a 109.1(12) . . ?
C8 C7 H7b 109.1(12) . . ?
H8a C8 C7 108.5(12) . . ?
H8b C8 C7 108.5(12) . . ?
H8b C8 H8a 107.53581142(4) . . ?
C9 C8 C7 114.9(19) . . ?
C9 C8 H8a 108.5(17) . . ?
C9 C8 H8b 108.5(16) . . ?
C8 C9 N4 98.9(19) . . ?
H9a C9 N4 112.0(18) . . ?
H9a C9 C8 112.0(17) . . ?
H9b C9 N4 112.0(17) . . ?
H9b C9 C8 112.0(16) . . ?
H9b C9 H9a 109.667690974(15) . . ?
O7 C10 N4 121.4(17) . . ?
C14 C10 N4 116.7(16) . . ?
C14 C10 O7 121.8(16) . . ?
H11 C11 N2 118.5(14) . . ?
C12 C11 N2 123(2) . . ?
C12 C11 H11 118.5(14) . . ?
H12 C12 C11 121.1(14) . . ?
C13 C12 C11 118(2) . . ?
C13 C12 H12 121.1(14) . . ?
H13 C13 C12 119.3(14) . . ?
C14 C13 C12 121(2) . . ?
C14 C13 H13 119.3(11) . . ?
C13 C14 C10 118.9(16) . . ?
C15 C14 C10 122.6(16) . . ?
C15 C14 C13 116.6(17) . . ?
C14 C15 N2 116(2) . . ?
H15 C15 N2 121.8(15) . . ?
H15 C15 C14 121.8(12) . . ?
O2 C16 O1 119.5(7) . . ?
C17 C16 O1 118.6(6) . . ?
C17 C16 O2 121.8(7) . . ?
C18 C17 C16 123.7(7) . . ?
C23 C17 C16 117.6(7) . . ?
C23 C17 C18 118.6(7) . . ?
H18 C18 C17 119.5(4) . . ?
C21 C18 C17 121.0(6) . . ?
C21 C18 H18 119.5(4) . . ?
C20 C19 H19 120.1(5) . . ?
C21 C19 H19 120.1(4) . . ?
C21 C19 C20 119.8(7) . . ?
C19 C20 O5 116.6(7) . . ?
C23 C20 O5 122.0(7) . . ?
C23 C20 C19 121.4(7) . . ?
C19 C21 C18 119.9(7) . . ?
C22 C21 C18 122.5(6) . . ?
C22 C21 C19 117.6(6) . . ?
O4 C22 O3 124.1(7) . . ?
C21 C22 O3 117.7(6) . . ?
C21 C22 O4 118.1(7) . . ?
C20 C23 C17 119.2(7) . . ?
H23 C23 C17 120.4(4) . . ?
H23 C23 C20 120.4(4) . . ?
O7A C10A N4A 123.9(16) . . ?
C14A C10A N4A 117.2(15) . . ?
C14A C10A O7A 118.8(13) . . ?
C1A N1A Cd1 121(2) . . ?
C5A N1A Cd1 124(2) . . ?
C5A N1A C1A 115(3) . . ?
H1A C1A N1A 117.3(15) . . ?
C2A C1A N1A 125(2) . . ?
C2A C1A H1A 117.3(14) . . ?
H5Aa C5A N1A 116.9(19) . . ?
C4A C5A N1A 126(3) . . ?
C4A C5A H5Aa 116.9(15) . . ?
H2A C2A C1A 121.5(14) . . ?
C3A C2A C1A 117(2) . . ?
C3A C2A H2A 121.5(13) . . ?
C3A C4A C5A 117(2) . . ?
C6A C4A C5A 119(2) . . ?
C6A C4A C3A 123.8(19) . . ?
C4A C3A C2A 119.2(19) . . ?
H3Aa C3A C2A 120.4(13) . . ?
H3Aa C3A C4A 120.4(12) . . ?
N3A C6A C4A 115.7(17) . . ?
O6A C6A C4A 118.2(16) . . ?
O6A C6A N3A 126.0(17) . . ?
H3Ab N3A C6A 118.1(11) . . ?
C7A N3A C6A 123.8(18) . . ?
C7A N3A H3Ab 118.1(11) . . ?
H7Aa C7A N3A 109.5(12) . . ?
H7Ab C7A N3A 109.5(11) . . ?
H7Ab C7A H7Aa 108.0 . . ?
C8A C7A N3A 110.9(17) . . ?
C8A C7A H7Aa 109.5(12) . . ?
C8A C7A H7Ab 109.5(13) . . ?
H8Aa C8A C7A 108.8(13) . . ?
H8Ab C8A C7A 108.8(12) . . ?
H8Ab C8A H8Aa 107.6 . . ?
C9A C8A C7A 114.0(19) . . ?
C9A C8A H8Aa 108.8(18) . . ?
C9A C8A H8Ab 108.8(15) . . ?
H9Aa C9A C8A 109.1(18) . . ?
H9Ab C9A C8A 109.1(14) . . ?
H9Ab C9A H9Aa 107.85007377(4) . . ?
N4A C9A C8A 112(2) . . ?
N4A C9A H9Aa 109.1(17) . . ?
N4A C9A H9Ab 109.1(14) . . ?
C9A N4A C10A 123(2) . . ?
H4A N4A C10A 118.3(11) . . ?
H4A N4A C9A 118.3(17) . . ?
C13A C14A C10A 122.9(16) . . ?
C15A C14A C10A 122.1(15) . . ?
C15A C14A C13A 114.3(18) . . ?
H13A C13A C14A 120.7(11) . . ?
C12A C13A C14A 118.6(19) . . ?
C12A C13A H13A 120.7(14) . . ?
H15A C15A C14A 119.8(11) . . ?
N2A C15A C14A 120(2) . . ?
N2A C15A H15A 119.8(14) . . ?
H12A C12A C13A 119.7(14) . . ?
C11A C12A C13A 121(2) . . ?
C11A C12A H12A 119.7(14) . . ?
C15A N2A Cd1 126.5(17) . 8_566 ?
C11A N2A Cd1 117.2(17) . 8_566 ?
C11A N2A C15A 116(2) . . ?
N2A C11A C12A 122(2) . . ?
H11A C11A C12A 118.9(14) . . ?
H11A C11A N2A 118.9(14) . . ?

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
Cd1 O1 C16 O2 -4.0(7) . . . . ?
Cd1 O1 C16 C17 177.3(4) . . . . ?
Cd1 N1 C1 C2 -178(3) . . . . ?
Cd1 N1 C5 C4 171(3) . . . . ?
Cd1 O2 C16 O1 4.0(7) . . . . ?
Cd1 O2 C16 C17 -177.4(4) . . . . ?
Cd1 N2 C11 C12 177(3) 8_566 . . . ?
Cd1 N2 C15 C14 166.7(17) 8_566 . . . ?
Cd1 O3 C22 O4 9.0(5) 1_545 . . . ?
Cd1 O3 C22 C21 -169.6(4) 1_545 . . . ?
Cd1 N1A C1A C2A -174(3) . . . . ?
Cd1 N1A C5A C4A 177(4) . . . . ?
Cd1 N2A C15A C14A -145(2) 8_566 . . . ?
Cd1 N2A C11A C12A 166(2) 8_566 . . . ?
O1 C16 C17 C18 -0.4(9) . . . . ?
O1 C16 C17 C23 -179.8(8) . . . . ?
N1 C1 C2 C3 8(6) . . . . ?
N1 C5 C4 C3 6(8) . . . . ?
N1 C5 C4 C6 -172(5) . . . . ?
C1 C2 C3 C4 -7(4) . . . . ?
O2 C16 C17 C18 -179.1(9) . . . . ?
O2 C16 C17 C23 1.6(11) . . . . ?
N2 C11 C12 C13 3(3) . . . . ?
N2 C15 C14 C10 -168(2) . . . . ?
N2 C15 C14 C13 28(3) . . . . ?
C2 C3 C4 C5 0(4) . . . . ?
C2 C3 C4 C6 179(3) . . . . ?
O3 C22 C21 C18 -173.7(7) . . . . ?
O3 C22 C21 C19 4.7(8) . . . . ?
N3 C6 C4 C3 -9(3) . . . . ?
N3 C6 C4 C5 170(4) . . . . ?
N3 C7 C8 C9 -55(2) . . . . ?
C3 C4 C6 O6 170(3) . . . . ?
O4 C22 C21 C18 7.7(8) . . . . ?
O4 C22 C21 C19 -173.9(7) . . . . ?
N4 C9 C8 C7 -179.3(19) . . . . ?
N4 C10 C14 C13 148(2) . . . . ?
N4 C10 C14 C15 -16(3) . . . . ?
O5 C20 C19 C21 -178.0(8) . . . . ?
O5 C20 C23 C17 176.1(10) . . . . ?
O7 C10 C14 C13 -36(3) . . . . ?
O7 C10 C14 C15 161(2) . . . . ?
C10 C14 C13 C12 -177(3) . . . . ?
C11 C12 C13 C14 -2(5) . . . . ?
C12 C13 C14 C15 -13(4) . . . . ?
C16 C17 C18 C21 178.9(7) . . . . ?
C16 C17 C23 C20 -177.8(9) . . . . ?
C17 C18 C21 C19 0.1(9) . . . . ?
C17 C18 C21 C22 178.4(7) . . . . ?
C17 C23 C20 C19 -2.2(11) . . . . ?
C18 C21 C19 C20 0.6(9) . . . . ?
C10A N4A C9A C8A 118(2) . . . . ?
C10A C14A C13A C12A -173(2) . . . . ?
C10A C14A C15A N2A 156(2) . . . . ?
N1A C1A C2A C3A -1(4) . . . . ?
N1A C5A C4A C3A -6(9) . . . . ?
N1A C5A C4A C6A 171(6) . . . . ?
C1A C2A C3A C4A 3(4) . . . . ?
C5A C4A C3A C2A -1(5) . . . . ?
C5A C4A C6A N3A 137(4) . . . . ?
C5A C4A C6A O6A -41(4) . . . . ?
C2A C3A C4A C6A -177(3) . . . . ?
C4A C6A N3A C7A -178.4(19) . . . . ?
C6A N3A C7A C8A 128(2) . . . . ?
N3A C7A C8A C9A -75(2) . . . . ?
C7A C8A C9A N4A 166(2) . . . . ?
C14A C13A C12A C11A 1(3) . . . . ?
C14A C15A N2A C11A 29(3) . . . . ?
C13A C12A C11A N2A -6(4) . . . . ?
C15A N2A C11A C12A -10(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
N1 C1 1 1
N1 C2 1 25
N1 C4 1 26
N1 C5 1 4
C1 C2 1 5
C1 C3 1 27
C1 C5 1 28
N2 C11 1 2
N2 C12 1 6
N2 C14 1 7
N2 C15 1 3
C2 C3 1 8
C2 C4 1 29
N3 C4 1 30
N3 O6 1 31
N3 C6 1 9
N3 C7 1 10
N3 C8 1 32
C3 C4 1 11
C3 C5 1 33
C3 C6 1 34
N4 O7 1 35
N4 C8 1 36
N4 C9 1 12
N4 C10 1 13
N4 C14 1 37
C4 C5 1 14
C4 O6 1 38
C4 C6 1 15
C5 C6 1 39
O6 C6 1 16
C6 C7 1 40
C7 C8 1 17
C7 C9 1 41
O7 C10 1 18
O7 C14 1 42
C8 C9 1 19
C9 C10 1 43
C10 C13 1 44
C10 C14 1 20
C10 C15 1 45
C11 C12 1 21
C11 C13 1 46
C11 C15 1 47
C12 C13 1 22
C12 C14 1 48
C13 C14 1 23
C13 C15 1 49
C14 C15 1 24
C10A C14A 1 20
C10A C13A 1 44
C10A C15A 1 45
N1A C1A 1 1
N1A C5A 1 4
N1A C2A 1 25
N1A C4A 1 26
C1A C5A 1 28
C1A C2A 1 5
C1A C3A 1 27
C5A C6A 1 39
C2A C4A 1 29
C2A C3A 1 8
C4A C5A 1 14
C4A C6A 1 15
C4A O6A 1 38
C3A C5A 1 33
C3A C4A 1 11
C3A C6A 1 34
C6A C7A 1 40
N3A C4A 1 30
N3A C6A 1 9
N3A O6A 1 31
N3A C7A 1 10
N3A C8A 1 32
O6A C6A 1 16
C7A C8A 1 17
C7A C9A 1 41
C8A C9A 1 19
C9A C10A 1 43
N4A C10A 1 13
N4A C8A 1 36
N4A C9A 1 12
N4A O7A 1 35
N4A C14A 1 37
O7A C10A 1 18
O7A C14A 1 42
C14A C15A 1 24
C13A C14A 1 23
C13A C15A 1 49
C12A C14A 1 48
C12A C13A 1 22
N2A C14A 1 7
N2A C15A 1 3
N2A C12A 1 6
N2A C11A 1 2
C11A C13A 1 46
C11A C15A 1 47
C11A C12A 1 21

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3605 0.0049 0.0049
2 0.0200 1.3302 0.0046 0.0046
3 0.0200 1.3520 0.0034 0.0034
4 0.0200 1.3266 0.0002 0.0002
5 0.0200 1.3589 0.0017 0.0017
6 0.0400 2.3672 0.0015 0.0015
7 0.0400 2.4164 0.0292 0.0292
8 0.0200 1.4068 0.0028 0.0028
9 0.0200 1.3311 0.0034 0.0034
10 0.0200 1.4762 0.0036 0.0036
11 0.0200 1.3955 0.0036 0.0036
12 0.0200 1.5107 0.0044 0.0044
13 0.0200 1.3066 0.0045 0.0045
14 0.0200 1.3616 0.0004 0.0004
15 0.0200 1.4827 0.0053 0.0053
16 0.0200 1.2336 0.0127 0.0127
17 0.0200 1.5178 0.0125 0.0125
18 0.0200 1.2107 0.0128 0.0128
19 0.0200 1.5580 0.0007 0.0007
20 0.0200 1.4951 0.0059 0.0059
21 0.0200 1.3687 0.0089 0.0089
22 0.0200 1.3814 0.0152 0.0152
23 0.0200 1.3578 0.0059 0.0059
24 0.0200 1.4610 0.0020 0.0020
25 0.0400 2.3920 0.0194 0.0194
26 0.0400 2.3987 0.0014 0.0014
27 0.0400 2.3719 0.0136 0.0136
28 0.0400 2.2797 0.0223 0.0223
29 0.0400 2.4215 0.0051 0.0051
30 0.0400 2.4037 0.0212 0.0212
31 0.0400 2.2667 0.0334 0.0334
32 0.0400 2.4789 0.0008 0.0008
33 0.0400 2.3400 0.0086 0.0086
34 0.0400 2.5358 0.0044 0.0044
35 0.0400 2.2090 0.0285 0.0285
36 0.0400 2.4408 0.1055 0.1055
37 0.0400 2.3902 0.0119 0.0119
38 0.0400 2.3384 0.0022 0.0022
39 0.0400 2.4674 0.0205 0.0205
40 0.0400 2.4648 0.0185 0.0185
41 0.0400 2.5862 0.0035 0.0035
42 0.0400 2.3511 0.0012 0.0012
43 0.0400 2.4391 0.0426 0.0426
44 0.0400 2.4823 0.0348 0.0348
45 0.0400 2.5898 0.0039 0.0039
46 0.0400 2.3716 0.0384 0.0384
47 0.0400 2.2916 0.0160 0.0160
48 0.0400 2.3724 0.0012 0.0012
49 0.0400 2.3833 0.0083 0.0083

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N1 C1 0.004000 0.000802 0.002094 -0.002930
N1 C2 0.004000 0.002050 -0.001882 -0.003789
N1 C4 0.004000 0.000210 -0.001582 -0.002230
N1 C5 0.004000 -0.001361 0.001880 -0.000291
C1 C2 0.004000 0.000429 -0.000667 0.001424
C1 C3 0.004000 0.001720 -0.001554 0.000916
C1 C5 0.004000 0.002930 0.000427 -0.001407
N2 C11 0.004000 0.002318 -0.002046 -0.001610
N2 C12 0.004000 -0.001171 0.004108 -0.002948
N2 C14 0.004000 0.003236 0.001203 -0.002563
N2 C15 0.004000 0.000200 0.000312 -0.001121
C2 C3 0.004000 0.001259 -0.000154 0.000943
C2 C4 0.004000 0.007778 -0.003277 -0.000949
N3 C4 0.004000 -0.001912 -0.002236 0.001423
N3 O6 0.004000 0.001954 0.006678 -0.001043
N3 C6 0.004000 -0.000220 0.000899 0.000428
N3 C7 0.004000 -0.000247 0.001663 -0.000685
N3 C8 0.004000 0.002917 0.002863 0.001426
C3 C4 0.004000 0.000426 -0.000494 0.000091
C3 C5 0.004000 -0.004145 0.000315 0.000370
C3 C6 0.004000 0.009812 -0.006790 0.000113
N4 O7 0.004000 -0.005159 0.001916 -0.001852
N4 C8 0.004000 -0.007919 -0.012121 -0.008753
N4 C9 0.004000 0.002026 -0.000784 -0.002436
N4 C10 0.004000 -0.000548 0.000950 -0.000089
N4 C14 0.004000 0.000961 -0.005645 0.002378
C4 C5 0.004000 0.001240 0.000120 -0.000674
C4 O6 0.004000 0.003322 -0.002592 0.000944
C4 C6 0.004000 0.000918 -0.000861 0.000630
C5 C6 0.004000 -0.001677 0.003004 -0.000714
O6 C6 0.004000 0.002981 -0.001570 -0.000718
C6 C7 0.004000 0.003554 0.000311 -0.000535
C7 C8 0.004000 0.000534 -0.000549 0.002470
C7 C9 0.004000 0.003690 0.009369 0.004229
O7 C10 0.004000 -0.001880 -0.000228 -0.002083
O7 C14 0.004000 0.003739 -0.001059 0.000351
C8 C9 0.004000 0.002772 0.000412 -0.001005
C9 C10 0.004000 -0.000832 -0.001848 0.001579
C10 C13 0.004000 -0.007786 -0.003964 0.000480
C10 C14 0.004000 0.000445 -0.001281 0.000871
C10 C15 0.004000 0.006505 -0.001148 0.000663
C11 C12 0.004000 0.002063 -0.001323 0.004331
C11 C13 0.004000 0.008396 0.002149 0.000664
C11 C15 0.004000 -0.004464 0.008217 -0.001153
C12 C13 0.004000 -0.001536 0.000842 -0.000088
C12 C14 0.004000 -0.008053 0.004126 -0.000887
C13 C14 0.004000 0.002033 0.002359 0.001063
C13 C15 0.004000 -0.003800 -0.004681 0.004729
C14 C15 0.004000 0.000159 0.001644 -0.002319
C10A C9A 0.004000 -0.006346 0.004528 -0.003836
C10A N4A 0.004000 -0.001181 -0.000114 0.000573
C10A O7A 0.004000 -0.000580 -0.000012 -0.000485
C10A C14A 0.004000 -0.002087 0.000732 -0.000257
C10A C13A 0.004000 -0.009980 0.006060 -0.000066
C10A C15A 0.004000 0.000625 -0.006215 0.001523
N1A C1A 0.004000 0.004582 0.002953 -0.002790
N1A C5A 0.004000 -0.000137 0.002297 -0.000054
N1A C2A 0.004000 -0.001186 -0.002406 -0.003257
N1A C4A 0.004000 0.004077 -0.004301 0.001886
C1A C5A 0.004000 0.001012 -0.000530 -0.000934
C1A C2A 0.004000 0.000515 -0.000539 -0.000147
C1A C3A 0.004000 0.009087 -0.005718 0.002425
C5A C4A 0.004000 -0.000582 -0.000245 0.001712
C5A C3A 0.004000 -0.001985 -0.002747 0.002823
C5A C6A 0.004000 0.001312 -0.000991 0.000006
C2A C4A 0.004000 0.000130 0.001522 -0.000524
C2A C3A 0.004000 0.001912 0.001155 0.001091
C4A C3A 0.004000 0.001194 -0.001110 0.000930
C4A C6A 0.004000 0.000881 0.001251 -0.001009
C4A N3A 0.004000 -0.000267 0.000422 0.000848
C4A O6A 0.004000 0.001248 0.002413 -0.003591
C3A C6A 0.004000 0.000784 0.003886 -0.002970
C6A N3A 0.004000 -0.001834 -0.000010 0.001348
C6A O6A 0.004000 -0.000361 0.000557 -0.000274
C6A C7A 0.004000 0.002009 0.003015 0.004099
N3A O6A 0.004000 -0.002819 0.000380 0.000491
N3A C7A 0.004000 0.001579 0.000313 0.000507
N3A C8A 0.004000 0.002231 0.008905 0.001065
C7A C8A 0.004000 -0.001562 0.003755 0.002653
C7A C9A 0.004000 0.003803 0.004624 -0.000111
C8A C9A 0.004000 0.002369 0.002073 0.000211
C8A N4A 0.004000 -0.004915 0.009673 0.003219
C9A N4A 0.004000 0.001800 0.000509 0.001517
N4A O7A 0.004000 -0.006690 0.003776 -0.001763
N4A C14A 0.004000 -0.003870 0.000309 0.004397
O7A C14A 0.004000 -0.001062 0.001079 0.003570
C14A C13A 0.004000 -0.000792 0.000430 0.000380
C14A C15A 0.004000 -0.000110 -0.000608 -0.001925
C14A C12A 0.004000 -0.007872 0.000363 0.001160
C14A N2A 0.004000 0.005258 -0.003679 -0.000249
C13A C15A 0.004000 -0.001331 0.003826 0.005833
C13A C12A 0.004000 -0.001827 -0.001372 0.000320
C13A C11A 0.004000 0.006186 -0.004310 0.001485
C15A N2A 0.004000 0.000260 -0.000510 -0.000005
C15A C11A 0.004000 -0.002536 -0.001659 0.000687
C12A N2A 0.004000 -0.002161 -0.001086 0.003025
C12A C11A 0.004000 0.000415 0.000385 -0.001342
N2A C11A 0.004000 0.001156 0.000116 0.000376

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
N1 0.0050
N1 0.0500
N2 0.0050
N1A 0.0500
N1A 0.0050
N2A 0.0050

####################################################################### 
# 
# 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_Cd_CP_3
_database_code_depnum_ccdc_archive 'CCDC 2278140'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_audit_creation_date             2023-09-29
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.09.29 svn.re1ec1418 for OlexSys, GUI svn.r6697)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H34 Cd2 N4 O13, 2(H2 O)'
_chemical_formula_sum            'C33 H38 Cd2 N4 O15'
_chemical_formula_weight         955.511
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
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd 0.13958 4.66053 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.0583(2)
_cell_length_b                   10.1823(2)
_cell_length_c                   20.6673(3)
_cell_angle_alpha                97.263(2)
_cell_angle_beta                 94.133(1)
_cell_angle_gamma                119.439(2)
_cell_volume                     1806.38(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      2.18
_exptl_absorpt_coefficient_mu    10.101
_exptl_absorpt_correction_T_max  0.220
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             964.658
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.9685
_diffrn_reflns_Laue_measured_fraction_max 0.9616
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16944
_diffrn_reflns_point_group_measured_fraction_full 0.9685
_diffrn_reflns_point_group_measured_fraction_max 0.9616
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         2.18
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9685
_diffrn_measured_fraction_theta_max 0.9616
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5909
_reflns_number_total             6366
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.8308
_refine_diff_density_min         -0.8557
_refine_diff_density_rms         0.0989
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             20.2526
_refine_ls_extinction_coef       0.00061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0450
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.0450
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+0.8757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0924
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1Wa,H1Wb} of O1W, {H2Wa,H2Wb} of O2W, {H3Wa,H3Wb} of O3W,
   {H5Wa,H5Wb} of O5W, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H4Wa,H4Wb} of O4W
2.a Riding coordinates:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb), O3W(H3Wa,H3Wb), O5W(H5Wa,H5Wb)
2.b Free rotating group:
 O4W(H4Wa,H4Wb)
2.c Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b)
2.d Me refined with riding coordinates:
 C24(H24a,H24b,H24c), C33(H33a,H33b,H33c)
2.e Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C2(H2), C3(H3a), C5(H5), C11(H11), C12(H12), C13(H13),
  C14(H14), C18(H18), C20(H20), C22(H22), C26(H26), C28(H28), C31(H31)
3. First, the hydrogen atoms on a water molecule do not all have to have acceptor atoms. Second, it is normal for checkcif to differ from the actual analytical results. We do our best to find the receptors for H3WA, O3W_H3WA_O5, D_A = 3.870, D_H_A = 98.52.
4. Likely Affected by the Beamstop is due to the fact that there is disorder in the lattice water molecules, which causes the hydrogen of the water to be unable to determine the direction.
;
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 1.42670(2) 1.22894(2) -0.106633(9) 0.03085(9) Uani 1.000000 .
Cd2 Cd 0.51650(3) -0.06982(3) 0.415147(10) 0.03614(10) Uani 1.000000 .
O1 O 1.5218(3) 1.1154(3) -0.19303(11) 0.0402(5) Uani 1.000000 .
O1W O 1.6432(3) 1.3667(3) -0.02540(11) 0.0438(6) Uani 1.000000 .
H1Wa H 1.7388(3) 1.3989(3) -0.02535(11) 0.0526(7) Uiso 1.000000 R
H1Wb H 1.6326(3) 1.3991(3) 0.01273(11) 0.0526(7) Uiso 1.000000 R
O2 O 1.4422(4) 1.0115(3) -0.10720(12) 0.0526(7) Uani 1.000000 .
O2W O 1.1736(3) 1.0903(3) -0.17430(11) 0.0451(6) Uani 1.000000 .
H2Wa H 1.1900(3) 1.1252(3) -0.20995(11) 0.0541(7) Uiso 1.000000 R
H2Wb H 1.1458(3) 1.0045(3) -0.19857(11) 0.0541(7) Uiso 1.000000 R
O3 O 1.4047(3) 0.5012(3) -0.09031(11) 0.0411(5) Uani 1.000000 .
O3W O 0.4040(3) -0.2232(3) 0.30875(13) 0.0592(7) Uani 1.000000 .
H3Wa H 0.3330(3) -0.3166(3) 0.29674(13) 0.0710(9) Uiso 1.000000 R
H3Wb H 0.4295(3) -0.1859(3) 0.27410(13) 0.0710(9) Uiso 1.000000 R
O4 O 1.4927(3) 0.4083(3) -0.16746(12) 0.0425(6) Uani 1.000000 .
O5 O 0.2288(3) -0.1163(4) 0.38643(14) 0.0592(7) Uani 1.000000 .
O6 O 0.3341(3) -0.1272(3) 0.48066(12) 0.0417(6) Uani 1.000000 .
O7 O 0.5861(3) -0.2187(3) 0.46968(13) 0.0526(7) Uani 1.000000 .
O8 O 0.7341(3) -0.0977(3) 0.39984(11) 0.0407(5) Uani 1.000000 .
O9 O 1.1484(3) 0.7356(3) 0.01742(13) 0.0508(6) Uani 1.000000 .
O10 O 0.8847(3) 0.1923(3) 0.22990(14) 0.0572(7) Uani 1.000000 .
N1 N 1.2890(3) 1.1635(3) -0.02081(12) 0.0332(6) Uani 1.000000 .
N2 N 0.6129(3) 0.1465(3) 0.37287(13) 0.0365(6) Uani 1.000000 .
N3 N 1.0304(4) 0.7614(3) 0.10253(14) 0.0441(7) Uani 1.000000 .
H3 H 1.0076(4) 0.8200(3) 0.12702(14) 0.0529(8) Uiso 1.000000 R
N4 N 0.9505(3) 0.4345(3) 0.22749(14) 0.0400(7) Uani 1.000000 .
H4 H 0.9447(3) 0.5133(3) 0.24359(14) 0.0480(8) Uiso 1.000000 R
C1 C 1.2465(4) 1.2541(4) 0.01335(15) 0.0362(7) Uani 1.000000 .
H1 H 1.2750(4) 1.3493(4) 0.00233(15) 0.0434(8) Uiso 1.000000 R
C2 C 1.1621(4) 1.2110(4) 0.06410(16) 0.0397(8) Uani 1.000000 .
H2 H 1.1349(4) 1.2766(4) 0.08707(16) 0.0476(9) Uiso 1.000000 R
C3 C 1.1182(4) 1.0699(4) 0.08069(15) 0.0375(7) Uani 1.000000 .
H3a H 1.0618(4) 1.0393(4) 0.11508(15) 0.0450(9) Uiso 1.000000 R
C4 C 1.1596(3) 0.9743(4) 0.04529(14) 0.0319(7) Uani 1.000000 .
C5 C 1.2460(4) 1.0274(4) -0.00422(15) 0.0351(7) Uani 1.000000 .
H5 H 1.2761(4) 0.9646(4) -0.02742(15) 0.0421(9) Uiso 1.000000 R
C6 C 1.1137(4) 0.8147(4) 0.05469(15) 0.0350(7) Uani 1.000000 .
C7 C 0.9772(4) 0.6065(4) 0.11425(17) 0.0436(8) Uani 1.000000 .
H7a H 0.8915(4) 0.5764(4) 0.13894(17) 0.0524(10) Uiso 1.000000 R
H7b H 0.9401(4) 0.5360(4) 0.07223(17) 0.0524(10) Uiso 1.000000 R
C8 C 1.1044(4) 0.5949(5) 0.15219(18) 0.0464(9) Uani 1.000000 .
H8a H 1.1810(4) 0.6059(5) 0.12408(18) 0.0557(11) Uiso 1.000000 R
H8b H 1.1547(4) 0.6784(5) 0.18999(18) 0.0557(11) Uiso 1.000000 R
C9 C 1.0438(5) 0.4439(5) 0.17577(18) 0.0492(9) Uani 1.000000 .
H9a H 1.1301(5) 0.4334(5) 0.19246(18) 0.0590(11) Uiso 1.000000 R
H9b H 0.9819(5) 0.3601(5) 0.13891(18) 0.0590(11) Uiso 1.000000 R
C10 C 0.8747(4) 0.3051(4) 0.24984(15) 0.0366(7) Uani 1.000000 .
C11 C 0.5834(4) 0.2574(4) 0.39381(16) 0.0410(8) Uani 1.000000 .
H11 H 0.5189(4) 0.2435(4) 0.42553(16) 0.0492(9) Uiso 1.000000 R
C12 C 0.7418(4) 0.4136(4) 0.32260(17) 0.0426(8) Uani 1.000000 .
H12 H 0.7841(4) 0.5035(4) 0.30552(17) 0.0511(10) Uiso 1.000000 R
C13 C 0.6461(4) 0.3921(4) 0.36965(17) 0.0453(8) Uani 1.000000 .
H13 H 0.6240(4) 0.4681(4) 0.38496(17) 0.0544(10) Uiso 1.000000 R
C14 C 0.7063(4) 0.1667(4) 0.32787(15) 0.0364(7) Uani 1.000000 .
H14 H 0.7270(4) 0.0891(4) 0.31381(15) 0.0437(9) Uiso 1.000000 R
C15 C 0.7740(4) 0.2991(3) 0.30116(14) 0.0322(7) Uani 1.000000 .
C16 C 1.4980(4) 1.0138(3) -0.15938(15) 0.0319(7) Uani 1.000000 .
C17 C 1.5386(3) 0.8930(3) -0.18075(14) 0.0280(6) Uani 1.000000 .
C18 C 1.6343(4) 0.9119(3) -0.22859(14) 0.0307(6) Uani 1.000000 .
H18 H 1.6722(4) 0.9996(3) -0.24724(14) 0.0369(8) Uiso 1.000000 R
C19 C 1.6742(4) 0.8025(4) -0.24888(15) 0.0337(7) Uani 1.000000 .
C20 C 1.6141(4) 0.6716(4) -0.22083(14) 0.0318(7) Uani 1.000000 .
H20 H 1.6368(4) 0.5954(4) -0.23507(14) 0.0381(8) Uiso 1.000000 R
C21 C 1.5211(4) 0.6515(3) -0.17197(14) 0.0291(6) Uani 1.000000 .
C22 C 1.4840(3) 0.7634(3) -0.15173(14) 0.0283(6) Uani 1.000000 .
H22 H 1.4228(3) 0.7518(3) -0.11882(14) 0.0340(7) Uiso 1.000000 R
C23 C 1.4676(4) 0.5118(3) -0.14049(14) 0.0305(7) Uani 1.000000 .
C24 C 1.7794(5) 0.8256(5) -0.2999(2) 0.0526(10) Uani 1.000000 .
H24a H 1.7945(5) 0.7393(5) -0.3080(2) 0.0789(15) Uiso 1.000000 R
H24b H 1.7336(5) 0.8348(5) -0.3402(2) 0.0789(15) Uiso 1.000000 R
H24c H 1.8773(5) 0.9174(5) -0.2841(2) 0.0789(15) Uiso 1.000000 R
C25 C -0.1801(3) -0.2222(4) 0.46794(14) 0.0312(6) Uani 1.000000 .
C26 C -0.2130(4) -0.3157(4) 0.51443(15) 0.0342(7) Uani 1.000000 .
H26 H -0.3071(4) -0.3522(4) 0.52991(15) 0.0410(8) Uiso 1.000000 R
C27 C -0.1084(4) -0.3569(4) 0.53868(15) 0.0344(7) Uani 1.000000 .
C28 C -0.0397(3) -0.1660(4) 0.44450(14) 0.0306(6) Uani 1.000000 .
H28 H -0.0179(3) -0.1041(4) 0.41277(14) 0.0367(8) Uiso 1.000000 R
C29 C 0.2189(4) -0.1435(4) 0.44317(16) 0.0366(7) Uani 1.000000 .
C30 C 0.0680(3) -0.2027(4) 0.46873(15) 0.0315(7) Uani 1.000000 .
C31 C 0.0328(4) -0.2972(4) 0.51566(15) 0.0342(7) Uani 1.000000 .
H31 H 0.1054(4) -0.3209(4) 0.53200(15) 0.0411(8) Uiso 1.000000 R
C32 C 0.7056(4) -0.1777(4) 0.44421(15) 0.0367(7) Uani 1.000000 .
C33 C -0.1485(5) -0.4626(5) 0.58739(18) 0.0481(9) Uani 1.000000 .
H33a H -0.2501(5) -0.4914(5) 0.59723(18) 0.0722(13) Uiso 1.000000 R
H33b H -0.1464(5) -0.5528(5) 0.56898(18) 0.0722(13) Uiso 1.000000 R
H33c H -0.0749(5) -0.4114(5) 0.62720(18) 0.0722(13) Uiso 1.000000 R
O4W O 0.7333(4) 0.7538(4) 0.27953(13) 0.0643(8) Uani 1.000000 .
O5W O 1.0029(4) 0.7410(3) 0.27532(15) 0.0662(8) Uani 1.000000 .
H5Wa H 0.9162(4) 0.7310(3) 0.28187(15) 0.0794(10) Uiso 1.000000 R
H5Wb H 1.0647(4) 0.7849(3) 0.31159(15) 0.0794(10) Uiso 1.000000 R
H4Wa H 0.6378(13) 0.694(5) 0.265(2) 0.0964(12) Uiso 1.000000 G
H4Wb H 0.735(5) 0.796(6) 0.3181(11) 0.0964(12) Uiso 1.000000 G


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 2.501(2) . y
Cd1 O1W 2.324(2) . y
Cd1 O2 2.294(2) . y
Cd1 O2W 2.426(2) . y
Cd1 O4 2.206(2) 1_565 y
Cd1 N1 2.292(3) . y
Cd2 O3W 2.365(3) . y
Cd2 O6 2.246(2) . y
Cd2 O6 2.529(2) 2_656 y
Cd2 O7 2.328(3) . y
Cd2 O8 2.378(2) . y
Cd2 N2 2.251(3) . y
O1 C16 1.254(4) . ?
O1W H1Wa 0.8500 . ?
O1W H1Wb 0.8500 . ?
O2 C16 1.249(4) . ?
O2W H2Wa 0.8499 . ?
O2W H2Wb 0.8500 . ?
O3 C23 1.242(4) . ?
O3W H3Wa 0.8500 . ?
O3W H3Wb 0.8499 . ?
O4 C23 1.272(4) . ?
O5 C29 1.238(4) . ?
O6 C29 1.273(4) . ?
O7 C32 1.245(4) . ?
O8 C32 1.259(4) . ?
O9 C6 1.235(4) . ?
O10 C10 1.225(4) . ?
N1 C1 1.342(4) . ?
N1 C5 1.333(4) . ?
N2 C11 1.332(5) . ?
N2 C14 1.332(4) . ?
N3 H3 0.8600 . ?
N3 C6 1.335(4) . ?
N3 C7 1.455(5) . ?
N4 H4 0.8600 . ?
N4 C9 1.454(4) . ?
N4 C10 1.322(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.375(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(5) . ?
C3 H3a 0.9300 . ?
C3 C4 1.385(5) . ?
C4 C5 1.379(4) . ?
C4 C6 1.499(5) . ?
C5 H5 0.9300 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.514(5) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.511(5) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C10 C15 1.505(4) . ?
C11 H11 0.9300 . ?
C11 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C12 C15 1.386(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C16 C17 1.502(4) . ?
C17 C18 1.394(4) . ?
C17 C22 1.392(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(5) . ?
C19 C20 1.390(4) . ?
C19 C24 1.505(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(4) . ?
C21 C22 1.390(4) . ?
C21 C23 1.506(4) . ?
C22 H22 0.9300 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C25 C26 1.381(4) . ?
C25 C28 1.389(4) . ?
C25 C32 1.501(5) 1_455 ?
C26 H26 0.9300 . ?
C26 C27 1.394(5) . ?
C27 C31 1.390(5) . ?
C27 C33 1.497(5) . ?
C28 H28 0.9300 . ?
C28 C30 1.390(4) . ?
C29 C30 1.498(4) . ?
C30 C31 1.393(4) . ?
C31 H31 0.9300 . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
O4W H4Wa 0.8500 . ?
O4W H4Wb 0.8500 . ?
O5W H5Wa 0.8499 . ?
O5W H5Wb 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Cd1 O1 102.23(8) . . y
O2 Cd1 O1 53.89(8) . . y
O2 Cd1 O1W 90.73(10) . . y
O2W Cd1 O1 88.54(8) . . y
O2W Cd1 O1W 168.75(8) . . y
O2W Cd1 O2 93.08(10) . . y
O4 Cd1 O1 82.84(8) 1_565 . y
O4 Cd1 O1W 96.31(9) 1_565 . y
O4 Cd1 O2 136.63(9) 1_565 . y
O4 Cd1 O2W 88.17(9) 1_565 . y
N1 Cd1 O1 139.94(8) . . y
N1 Cd1 O1W 85.57(9) . . y
N1 Cd1 O2 87.19(9) . . y
N1 Cd1 O2W 84.05(9) . . y
N1 Cd1 O4 135.91(9) . 1_565 y
O6 Cd2 O3W 109.78(9) . . y
O6 Cd2 O3W 170.76(9) 2_656 . y
O7 Cd2 O3W 102.64(10) . . y
O7 Cd2 O6 85.78(9) . . y
O7 Cd2 O6 82.55(9) . 2_656 y
O8 Cd2 O3W 86.29(9) . . y
O8 Cd2 O6 140.72(8) . . y
O8 Cd2 O6 90.55(8) . 2_656 y
O8 Cd2 O7 55.31(8) . . y
N2 Cd2 O3W 91.35(10) . . y
N2 Cd2 O6 80.11(9) . 2_656 y
N2 Cd2 O6 121.44(10) . . y
N2 Cd2 O7 143.21(10) . . y
N2 Cd2 O8 92.60(9) . . y
C16 O1 Cd1 87.51(18) . . ?
H1Wa O1W Cd1 133.3 . . ?
H1Wb O1W Cd1 118.8 . . ?
H1Wb O1W H1Wa 107.7 . . ?
C16 O2 Cd1 97.37(19) . . ?
H2Wa O2W Cd1 103.5 . . ?
H2Wb O2W Cd1 118.8 . . ?
H2Wb O2W H2Wa 84.8 . . ?
H3Wa O3W Cd2 130.9 . . ?
H3Wb O3W Cd2 121.4 . . ?
H3Wb O3W H3Wa 107.7 . . ?
C23 O4 Cd1 109.31(19) . 1_545 ?
C29 O6 Cd2 103.6(2) . . ?
C29 O6 Cd2 127.8(2) . 2_656 ?
C32 O7 Cd2 92.7(2) . . ?
C32 O8 Cd2 90.00(19) . . ?
C1 N1 Cd1 123.4(2) . . ?
C5 N1 Cd1 118.9(2) . . ?
C5 N1 C1 117.7(3) . . ?
C11 N2 Cd2 121.3(2) . . ?
C14 N2 Cd2 119.3(2) . . ?
C14 N2 C11 119.3(3) . . ?
C6 N3 H3 119.2(2) . . ?
C7 N3 H3 119.20(19) . . ?
C7 N3 C6 121.6(3) . . ?
C9 N4 H4 119.91(19) . . ?
C10 N4 H4 119.9(2) . . ?
C10 N4 C9 120.2(3) . . ?
H1 C1 N1 118.90(18) . . ?
C2 C1 N1 122.2(3) . . ?
C2 C1 H1 118.9(2) . . ?
H2 C2 C1 120.2(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.24(19) . . ?
H3a C3 C2 120.55(19) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3a 120.55(19) . . ?
C5 C4 C3 117.8(3) . . ?
C6 C4 C3 125.4(3) . . ?
C6 C4 C5 116.8(3) . . ?
C4 C5 N1 123.9(3) . . ?
H5 C5 N1 118.05(18) . . ?
H5 C5 C4 118.0(2) . . ?
N3 C6 O9 122.2(3) . . ?
C4 C6 O9 120.0(3) . . ?
C4 C6 N3 117.7(3) . . ?
H7a C7 N3 109.24(19) . . ?
H7b C7 N3 109.24(18) . . ?
H7b C7 H7a 107.9 . . ?
C8 C7 N3 111.9(3) . . ?
C8 C7 H7a 109.24(18) . . ?
C8 C7 H7b 109.2(2) . . ?
H8a C8 C7 109.16(19) . . ?
H8b C8 C7 109.2(2) . . ?
H8b C8 H8a 107.9 . . ?
C9 C8 C7 112.2(3) . . ?
C9 C8 H8a 109.2(2) . . ?
C9 C8 H8b 109.2(2) . . ?
C8 C9 N4 111.2(3) . . ?
H9a C9 N4 109.4(2) . . ?
H9a C9 C8 109.4(2) . . ?
H9b C9 N4 109.4(2) . . ?
H9b C9 C8 109.4(2) . . ?
H9b C9 H9a 108.0 . . ?
N4 C10 O10 121.8(3) . . ?
C15 C10 O10 120.1(3) . . ?
C15 C10 N4 118.1(3) . . ?
H11 C11 N2 119.19(18) . . ?
C13 C11 N2 121.6(3) . . ?
C13 C11 H11 119.2(2) . . ?
C13 C12 H12 120.5(2) . . ?
C15 C12 H12 120.49(19) . . ?
C15 C12 C13 119.0(3) . . ?
C12 C13 C11 119.5(3) . . ?
H13 C13 C11 120.2(2) . . ?
H13 C13 C12 120.2(2) . . ?
H14 C14 N2 118.7(2) . . ?
C15 C14 N2 122.5(3) . . ?
C15 C14 H14 118.7(2) . . ?
C12 C15 C10 125.2(3) . . ?
C14 C15 C10 116.8(3) . . ?
C14 C15 C12 118.0(3) . . ?
O2 C16 O1 121.2(3) . . ?
C17 C16 O1 120.4(3) . . ?
C17 C16 O2 118.5(3) . . ?
C18 C17 C16 120.2(3) . . ?
C22 C17 C16 120.2(3) . . ?
C22 C17 C18 119.6(3) . . ?
H18 C18 C17 119.36(17) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.36(18) . . ?
C20 C19 C18 118.1(3) . . ?
C24 C19 C18 120.7(3) . . ?
C24 C19 C20 121.2(3) . . ?
H20 C20 C19 119.14(19) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.14(18) . . ?
C22 C21 C20 119.2(3) . . ?
C23 C21 C20 119.2(3) . . ?
C23 C21 C22 121.5(3) . . ?
C21 C22 C17 120.0(3) . . ?
H22 C22 C17 120.01(17) . . ?
H22 C22 C21 120.01(17) . . ?
O4 C23 O3 122.6(3) . . ?
C21 C23 O3 121.0(3) . . ?
C21 C23 O4 116.4(3) . . ?
H24a C24 C19 109.5 . . ?
H24b C24 C19 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C19 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
C28 C25 C26 120.0(3) . . ?
C32 C25 C26 119.9(3) 1_455 . ?
C32 C25 C28 120.0(3) 1_455 . ?
H26 C26 C25 119.22(18) . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.22(18) . . ?
C31 C27 C26 117.6(3) . . ?
C33 C27 C26 120.7(3) . . ?
C33 C27 C31 121.7(3) . . ?
H28 C28 C25 120.18(19) . . ?
C30 C28 C25 119.6(3) . . ?
C30 C28 H28 120.18(18) . . ?
O6 C29 O5 121.5(3) . . ?
C30 C29 O5 120.5(3) . . ?
C30 C29 O6 118.0(3) . . ?
C29 C30 C28 119.8(3) . . ?
C31 C30 C28 119.4(3) . . ?
C31 C30 C29 120.7(3) . . ?
C30 C31 C27 121.6(3) . . ?
H31 C31 C27 119.18(19) . . ?
H31 C31 C30 119.18(18) . . ?
O8 C32 O7 121.5(3) . . ?
C25 C32 O7 119.2(3) 1_655 . ?
C25 C32 O8 119.3(3) 1_655 . ?
H33a C33 C27 109.5 . . ?
H33b C33 C27 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C27 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H4Wb O4W H4Wa 104.5 . . ?
H5Wb O5W H5Wa 107.7 . . ?

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
Cd1 O1 C16 O2 1.9(2) . . . . ?
Cd1 O1 C16 C17 -177.23(14) . . . . ?
Cd1 O2 C16 O1 -2.0(2) . . . . ?
Cd1 O2 C16 C17 177.06(15) . . . . ?
Cd1 O4 C23 O3 -4.8(2) 1_545 . . . ?
Cd1 O4 C23 C21 174.10(17) 1_545 . . . ?
Cd1 N1 C1 C2 179.1(2) . . . . ?
Cd1 N1 C5 C4 -178.2(2) . . . . ?
Cd2 O6 C29 O5 111.9(3) 2_656 . . . ?
Cd2 O6 C29 O5 -5.4(2) . . . . ?
Cd2 O6 C29 C30 -70.4(3) 2_656 . . . ?
Cd2 O6 C29 C30 172.29(18) . . . . ?
Cd2 O7 C32 O8 -6.9(2) . . . . ?
Cd2 O7 C32 C25 171.81(14) . . . 1_655 ?
Cd2 O8 C32 O7 6.8(2) . . . . ?
Cd2 O8 C32 C25 -171.96(14) . . . 1_655 ?
Cd2 N2 C11 C13 177.9(3) . . . . ?
Cd2 N2 C14 C15 -177.9(2) . . . . ?
O1 C16 C17 C18 14.9(3) . . . . ?
O1 C16 C17 C22 -166.7(3) . . . . ?
O2 C16 C17 C18 -164.3(3) . . . . ?
O2 C16 C17 C22 14.1(4) . . . . ?
O3 C23 C21 C20 169.0(3) . . . . ?
O3 C23 C21 C22 -8.7(3) . . . . ?
O4 C23 C21 C20 -9.9(3) . . . . ?
O4 C23 C21 C22 172.3(3) . . . . ?
O5 C29 C30 C28 -28.4(4) . . . . ?
O5 C29 C30 C31 150.3(3) . . . . ?
O6 C29 C30 C28 153.9(3) . . . . ?
O6 C29 C30 C31 -27.5(4) . . . . ?
O7 C32 C25 C26 4.1(4) . . 1_655 1_655 ?
O7 C32 C25 C28 -174.1(3) . . 1_655 1_655 ?
O8 C32 C25 C26 -177.1(3) . . 1_655 1_655 ?
O8 C32 C25 C28 4.7(4) . . 1_655 1_655 ?
O9 C6 N3 C7 0.9(4) . . . . ?
O9 C6 C4 C3 175.2(3) . . . . ?
O9 C6 C4 C5 -2.6(4) . . . . ?
O10 C10 N4 C9 2.7(4) . . . . ?
O10 C10 C15 C12 -173.3(3) . . . . ?
O10 C10 C15 C14 5.4(4) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
N1 C5 C4 C3 -1.5(4) . . . . ?
N1 C5 C4 C6 176.5(3) . . . . ?
N2 C11 C13 C12 0.0(4) . . . . ?
N2 C14 C15 C10 -178.9(3) . . . . ?
N2 C14 C15 C12 -0.1(4) . . . . ?
N3 C6 C4 C3 -2.4(4) . . . . ?
N3 C6 C4 C5 179.8(3) . . . . ?
N3 C7 C8 C9 169.2(3) . . . . ?
N4 C9 C8 C7 -69.5(4) . . . . ?
N4 C10 C15 C12 6.7(4) . . . . ?
N4 C10 C15 C14 -174.6(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C6 -176.5(3) . . . . ?
C10 C15 C12 C13 179.4(3) . . . . ?
C11 C13 C12 C15 -0.6(4) . . . . ?
C16 C17 C18 C19 179.6(3) . . . . ?
C16 C17 C22 C21 179.6(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C17 C18 C19 C24 -179.1(3) . . . . ?
C17 C22 C21 C20 0.6(3) . . . . ?
C17 C22 C21 C23 178.4(3) . . . . ?
C18 C19 C20 C21 -2.3(4) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C19 C20 C21 C23 -176.2(3) . . . . ?
C25 C26 C27 C31 1.6(4) . . . . ?
C25 C26 C27 C33 -178.0(3) . . . . ?
C25 C28 C30 C29 179.5(3) . . . . ?
C25 C28 C30 C31 0.8(3) . . . . ?
C26 C27 C31 C30 -1.6(4) . . . . ?
C27 C31 C30 C28 0.5(4) . . . . ?
C27 C31 C30 C29 -178.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
