# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1946570'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cd N4 O7, H2O'
_chemical_formula_sum            'C30 H32 Cd N4 O8'
_chemical_formula_weight         688.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1391(3)
_cell_length_b                   15.8666(4)
_cell_length_c                   17.4481(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.7338(12)
_cell_angle_gamma                90
_cell_volume                     2953.18(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9537
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.31

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29087
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7341
_reflns_number_gt                6221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+4.1227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7341
_refine_ls_number_parameters     421
_refine_ls_number_restraints     596
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.53089(2) 0.71865(2) 0.14323(2) 0.03496(8) Uani 1 1 d . . . . .
O1 O 0.9398(3) 0.9673(3) 0.18887(18) 0.0852(11) Uani 1 1 d . . . . .
O2 O 0.7159(6) 0.4417(5) 0.0602(4) 0.194(3) Uani 1 1 d . . . . .
O3 O 0.3373(2) 0.77790(18) 0.06489(16) 0.0559(7) Uani 1 1 d . . . . .
O4 O 0.3352(2) 0.69603(18) 0.16420(16) 0.0542(6) Uani 1 1 d . . . . .
O5 O -0.3264(4) 0.8157(4) 0.0148(4) 0.062(2) Uani 0.657(17) 1 d . . P . .
O5' O -0.3495(8) 0.7493(18) -0.0142(6) 0.102(9) Uani 0.343(17) 1 d . . P . .
O6 O -0.2927(2) 0.7265(2) 0.11206(19) 0.0749(10) Uani 1 1 d . . . . .
O7 O 0.4895(3) 0.6114(3) 0.0431(2) 0.1100(16) Uani 1 1 d . . . . .
O8 O -0.5594(15) 0.8810(12) -0.0227(10) 0.145(7) Uani 0.5 1 d . . P A 1
O8' O -0.5736(14) 0.8336(18) -0.0624(11) 0.243(16) Uani 0.5 1 d . . P B 2
N1 N 0.5861(2) 0.83446(18) 0.22745(17) 0.0444(6) Uani 1 1 d . . . . .
N2 N 0.7614(3) 1.03901(19) 0.1490(2) 0.0515(7) Uani 1 1 d . . . . .
H2A H 0.7045 1.0608 0.1098 0.062 Uiso 1 1 calc R U . . .
N3 N 0.6110(2) 0.61486(19) 0.23703(18) 0.0477(6) Uani 1 1 d . U . . .
N4 N 0.8599(4) 0.4439(3) 0.1774(3) 0.0903(12) Uani 1 1 d . U . . .
H4A H 0.9364 0.4571 0.2013 0.108 Uiso 1 1 calc R U . . .
C1 C 0.5548(4) 0.8403(3) 0.2956(2) 0.0570(7) Uani 1 1 d . U . . .
H1A H 0.5106 0.7962 0.3099 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5856(4) 0.9090(3) 0.3454(3) 0.0624(8) Uani 1 1 d . U . . .
H2B H 0.5632 0.9110 0.3927 0.075 Uiso 1 1 calc R U . . .
C3 C 0.6498(4) 0.9747(3) 0.3244(2) 0.0578(8) Uani 1 1 d . U . . .
H3A H 0.6716 1.0216 0.3575 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6818(3) 0.9707(2) 0.2536(2) 0.0480(6) Uani 1 1 d . U . . .
C5 C 0.6493(3) 0.8989(2) 0.2079(2) 0.0466(6) Uani 1 1 d . U . . .
H5A H 0.6724 0.8950 0.1609 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7479(4) 1.0440(2) 0.2291(2) 0.0549(7) Uani 1 1 d . U . . .
H6A H 0.7022 1.0951 0.2330 0.066 Uiso 1 1 calc R U . . .
H6B H 0.8307 1.0489 0.2668 0.066 Uiso 1 1 calc R U . . .
C7 C 0.8593(3) 1.0016(2) 0.1349(2) 0.0515(7) Uani 1 1 d . U . . .
C8 C 0.8647(3) 1.0016(3) 0.0498(2) 0.0549(8) Uani 1 1 d . U . . .
H8A H 0.8239 1.0521 0.0233 0.066 Uiso 1 1 calc R U . . .
H8B H 0.8185 0.9534 0.0222 0.066 Uiso 1 1 calc R U . . .
C9 C 0.9978(3) 0.9984(3) 0.0432(2) 0.0535(8) Uani 1 1 d . U . . .
H9A H 1.0378 0.9469 0.0680 0.064 Uiso 1 1 calc R U . . .
H9B H 1.0450 1.0456 0.0724 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5800(3) 0.6019(3) 0.3047(2) 0.0571(8) Uani 1 1 d . U . . .
H10A H 0.5336 0.6429 0.3217 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6140(4) 0.5307(3) 0.3499(3) 0.0680(9) Uani 1 1 d . U . . .
H11A H 0.5923 0.5241 0.3972 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6798(4) 0.4698(3) 0.3250(3) 0.0711(9) Uani 1 1 d . U . . .
H12A H 0.7021 0.4207 0.3548 0.085 Uiso 1 1 calc R U . . .
C13 C 0.7135(4) 0.4807(3) 0.2551(3) 0.0699(9) Uani 1 1 d . U . . .
C14 C 0.6787(4) 0.5551(3) 0.2145(3) 0.0632(8) Uani 1 1 d . U . . .
H14A H 0.7036 0.5645 0.1688 0.076 Uiso 1 1 calc R U . . .
C15 C 0.7825(5) 0.4141(4) 0.2233(4) 0.0925(10) Uani 1 1 d . U . . .
H15A H 0.8341 0.3822 0.2682 0.111 Uiso 1 1 calc R U . . .
H15B H 0.7214 0.3755 0.1905 0.111 Uiso 1 1 calc R U . . .
C16 C 0.8201(5) 0.4516(4) 0.1034(4) 0.1032(12) Uani 1 1 d D U . . .
C17 C 0.9389(5) 0.4706(8) 0.0825(5) 0.1085(17) Uani 0.543(8) 1 d D U P C 1
H17A H 0.9836 0.5136 0.1193 0.130 Uiso 0.543(8) 1 calc R U P C 1
H17B H 0.9902 0.4201 0.0930 0.130 Uiso 0.543(8) 1 calc R U P C 1
C18 C 0.9307(9) 0.4994(9) -0.0007(5) 0.1153(19) Uani 0.543(8) 1 d D U P C 1
H18A H 0.8935 0.5550 -0.0113 0.138 Uiso 0.543(8) 1 calc R U P C 1
H18B H 0.8827 0.4602 -0.0405 0.138 Uiso 0.543(8) 1 calc R U P C 1
C17' C 0.8833(9) 0.4991(7) 0.0515(7) 0.1100(17) Uani 0.457(8) 1 d D U P C 2
H17C H 0.8247 0.5024 -0.0017 0.132 Uiso 0.457(8) 1 calc R U P C 2
H17D H 0.8972 0.5563 0.0718 0.132 Uiso 0.457(8) 1 calc R U P C 2
C18' C 1.0053(9) 0.4668(9) 0.0428(8) 0.1102(17) Uiso 0.457(8) 1 d D U P C 2
H18C H 1.0037 0.4071 0.0306 0.132 Uiso 0.457(8) 1 calc R U P C 2
H18D H 1.0765 0.4801 0.0883 0.132 Uiso 0.457(8) 1 calc R U P C 2
C19 C 0.2780(2) 0.73874(19) 0.10469(17) 0.0333(5) Uani 1 1 d . U . . .
C20 C 0.1368(2) 0.74390(19) 0.08440(16) 0.0312(5) Uani 1 1 d . U . . .
C21 C 0.0867(3) 0.7342(2) 0.14697(18) 0.0366(5) Uani 1 1 d . U . . .
H21A H 0.1398 0.7241 0.1980 0.044 Uiso 1 1 calc R U . . .
C22 C -0.0427(3) 0.7393(2) 0.13561(18) 0.0387(5) Uani 1 1 d . U . . .
H22A H -0.0738 0.7332 0.1794 0.046 Uiso 1 1 calc R U . . .
C23 C -0.1244(2) 0.7530(2) 0.06145(18) 0.0351(5) Uani 1 1 d . U . . .
C24 C -0.0771(2) 0.7606(2) -0.00616(17) 0.0337(5) Uani 1 1 d . U . . .
C25 C 0.0559(2) 0.75663(19) 0.00580(16) 0.0317(5) Uani 1 1 d . U . . .
C26 C 0.1007(3) 0.7622(2) -0.06226(18) 0.0410(5) Uani 1 1 d . U . . .
H26A H 0.1865 0.7598 -0.0556 0.049 Uiso 1 1 calc R U . . .
C27 C 0.0204(3) 0.7709(3) -0.1374(2) 0.0502(7) Uani 1 1 d . U . . .
H27A H 0.0519 0.7749 -0.1811 0.060 Uiso 1 1 calc R U . . .
C28 C -0.1097(3) 0.7739(2) -0.1489(2) 0.0513(7) Uani 1 1 d . U . . .
H28A H -0.1639 0.7791 -0.2003 0.062 Uiso 1 1 calc R U . . .
C29 C -0.1567(3) 0.7692(2) -0.08549(19) 0.0442(6) Uani 1 1 d . U . . .
H29A H -0.2430 0.7718 -0.0942 0.053 Uiso 1 1 calc R U . . .
C30 C -0.2623(3) 0.7592(2) 0.0572(2) 0.0437(6) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O6 2.188(2) 1_655 ?
Cd N3 2.312(3) . ?
Cd N1 2.322(3) . ?
Cd O4 2.340(2) . ?
Cd O7 2.387(3) . ?
Cd O3 2.388(2) . ?
Cd C19 2.720(3) . ?
O1 C7 1.226(5) . ?
O2 C16 1.198(7) . ?
O3 C19 1.253(4) . ?
O4 C19 1.250(4) . ?
O5 O5' 1.16(2) . ?
O5 C30 1.249(5) . ?
O5' C30 1.350(12) . ?
O6 C30 1.218(4) . ?
O6 Cd 2.188(2) 1_455 ?
N1 C1 1.334(5) . ?
N1 C5 1.341(4) . ?
N2 C7 1.327(4) . ?
N2 C6 1.449(5) . ?
N2 H2A 0.8600 . ?
N3 C10 1.338(5) . ?
N3 C14 1.339(5) . ?
N4 C16 1.243(7) . ?
N4 C15 1.417(8) . ?
N4 H4A 0.8600 . ?
C1 C2 1.375(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.373(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.378(5) . ?
C4 C6 1.503(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.502(5) . ?
C8 C9 1.521(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.524(7) 3_775 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.367(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.358(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.374(6) . ?
C13 C15 1.504(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.5004(10) . ?
C16 C17' 1.5005(10) . ?
C17 C18 1.5004(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.536(18) 3_765 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17' C18' 1.5004(10) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' C18' 1.80(2) 3_765 ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19 C20 1.511(3) . ?
C20 C21 1.370(4) . ?
C20 C25 1.422(4) . ?
C21 C22 1.400(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.368(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.428(4) . ?
C23 C30 1.520(4) . ?
C24 C29 1.419(4) . ?
C24 C25 1.437(3) . ?
C25 C26 1.417(4) . ?
C26 C27 1.364(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.405(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.355(5) . ?
C28 H28A 0.9300 . ?
C29 H29A 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
O6 Cd N3 91.47(11) 1_655 . ?
O6 Cd N1 91.09(12) 1_655 . ?
N3 Cd N1 97.92(11) . . ?
O6 Cd O4 172.50(12) 1_655 . ?
N3 Cd O4 88.11(9) . . ?
N1 Cd O4 96.38(10) . . ?
O6 Cd O7 81.77(13) 1_655 . ?
N3 Cd O7 87.95(15) . . ?
N1 Cd O7 170.90(14) . . ?
O4 Cd O7 90.73(12) . . ?
O6 Cd O3 124.23(10) 1_655 . ?
N3 Cd O3 141.84(9) . . ?
N1 Cd O3 94.67(10) . . ?
O4 Cd O3 54.66(8) . . ?
O7 Cd O3 84.80(12) . . ?
O6 Cd C19 150.70(10) 1_655 . ?
N3 Cd C19 114.80(9) . . ?
N1 Cd C19 97.48(9) . . ?
O4 Cd C19 27.30(8) . . ?
O7 Cd C19 86.25(10) . . ?
O3 Cd C19 27.42(8) . . ?
C19 O3 Cd 91.20(18) . . ?
C19 O4 Cd 93.54(17) . . ?
O5' O5 C30 67.9(6) . . ?
O5 O5' C30 59.0(8) . . ?
C30 O6 Cd 133.8(2) . 1_455 ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Cd 122.0(2) . . ?
C5 N1 Cd 120.3(2) . . ?
C7 N2 C6 121.6(3) . . ?
C7 N2 H2A 119.2 . . ?
C6 N2 H2A 119.2 . . ?
C10 N3 C14 117.4(3) . . ?
C10 N3 Cd 126.1(2) . . ?
C14 N3 Cd 115.6(3) . . ?
C16 N4 C15 121.8(5) . . ?
C16 N4 H4A 119.1 . . ?
C15 N4 H4A 119.1 . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2B 120.4 . . ?
C1 C2 H2B 120.4 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 117.6(4) . . ?
C5 C4 C6 122.9(3) . . ?
C3 C4 C6 119.5(3) . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N2 C6 C4 115.3(3) . . ?
N2 C6 H6A 108.4 . . ?
C4 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C4 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 N2 120.9(4) . . ?
O1 C7 C8 122.1(3) . . ?
N2 C7 C8 117.0(3) . . ?
C7 C8 C9 113.1(3) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C9 112.5(4) . 3_775 ?
C8 C9 H9A 109.1 . . ?
C9 C9 H9A 109.1 3_775 . ?
C8 C9 H9B 109.1 . . ?
C9 C9 H9B 109.1 3_775 . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C11 122.5(4) . . ?
N3 C10 H10A 118.8 . . ?
C11 C10 H10A 118.8 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 116.9(4) . . ?
C14 C13 C15 120.8(5) . . ?
C12 C13 C15 122.2(4) . . ?
N3 C14 C13 123.9(4) . . ?
N3 C14 H14A 118.1 . . ?
C13 C14 H14A 118.1 . . ?
N4 C15 C13 115.6(5) . . ?
N4 C15 H15A 108.4 . . ?
C13 C15 H15A 108.4 . . ?
N4 C15 H15B 108.4 . . ?
C13 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
O2 C16 N4 129.1(6) . . ?
O2 C16 C17 129.4(6) . . ?
N4 C16 C17 101.3(5) . . ?
O2 C16 C17' 102.9(7) . . ?
N4 C16 C17' 126.0(8) . . ?
C18 C17 C16 119.01(12) . . ?
C18 C17 H17A 107.6 . . ?
C16 C17 H17A 107.6 . . ?
C18 C17 H17B 107.6 . . ?
C16 C17 H17B 107.6 . . ?
H17A C17 H17B 107.0 . . ?
C17 C18 C18 102.0(8) . 3_765 ?
C17 C18 H18A 111.4 . . ?
C18 C18 H18A 111.4 3_765 . ?
C17 C18 H18B 111.4 . . ?
C18 C18 H18B 111.4 3_765 . ?
H18A C18 H18B 109.2 . . ?
C18' C17' C16 119.05(12) . . ?
C18' C17' H17C 107.6 . . ?
C16 C17' H17C 107.6 . . ?
C18' C17' H17D 107.6 . . ?
C16 C17' H17D 107.6 . . ?
H17C C17' H17D 107.0 . . ?
C17' C18' C18' 92.2(9) . 3_765 ?
C17' C18' H18C 113.2 . . ?
C18' C18' H18C 113.2 3_765 . ?
C17' C18' H18D 113.2 . . ?
C18' C18' H18D 113.2 3_765 . ?
H18C C18' H18D 110.6 . . ?
O4 C19 O3 120.4(3) . . ?
O4 C19 C20 118.1(2) . . ?
O3 C19 C20 121.5(3) . . ?
O4 C19 Cd 59.16(14) . . ?
O3 C19 Cd 61.39(15) . . ?
C20 C19 Cd 176.3(2) . . ?
C21 C20 C25 119.6(2) . . ?
C21 C20 C19 116.2(2) . . ?
C25 C20 C19 124.2(2) . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 C30 116.3(3) . . ?
C24 C23 C30 124.2(3) . . ?
C29 C24 C23 122.6(2) . . ?
C29 C24 C25 118.3(3) . . ?
C23 C24 C25 119.1(2) . . ?
C26 C25 C20 122.6(2) . . ?
C26 C25 C24 118.2(2) . . ?
C20 C25 C24 119.2(2) . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C24 121.5(3) . . ?
C28 C29 H29A 119.3 . . ?
C24 C29 H29A 119.3 . . ?
O6 C30 O5 122.0(3) . . ?
O6 C30 O5' 112.8(7) . . ?
O5 C30 O5' 53.1(9) . . ?
O6 C30 C23 116.1(3) . . ?
O5 C30 C23 118.2(3) . . ?
O5' C30 C23 119.1(5) . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.092

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1946571'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Cd N4 O6, 2H2O'
_chemical_formula_sum            'C32 H36 Cd N4 O8'
_chemical_formula_weight         717.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1473(2)
_cell_length_b                   20.5033(3)
_cell_length_c                   15.2045(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.3780(6)
_cell_angle_gamma                90
_cell_volume                     3157.85(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.30

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25414
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.669
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7855
_reflns_number_gt                6954
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+2.5265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7855
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.44332(2) 0.68199(2) 0.69397(2) 0.02941(6) Uani 1 1 d . . . . .
N1 N 0.5886(2) 0.66527(10) 0.81876(13) 0.0383(4) Uani 1 1 d . . . . .
O1 O 0.7786(2) 0.80982(10) 1.07020(14) 0.0557(5) Uani 1 1 d . . . . .
C1 C 0.6892(2) 0.70547(12) 0.83852(16) 0.0416(5) Uani 1 1 d . . . . .
H1A H 0.7046 0.7392 0.7995 0.050 Uiso 1 1 calc R U . . .
N2 N 0.8397(3) 0.81433(11) 0.93075(16) 0.0519(6) Uani 1 1 d . . . . .
H2A H 0.8466 0.8375 0.8841 0.062 Uiso 1 1 calc R U . . .
O2 O 0.8776(3) 0.83192(13) 0.59327(15) 0.0726(7) Uani 1 1 d . . . . .
C2 C 0.7721(2) 0.69991(13) 0.91373(17) 0.0422(5) Uani 1 1 d . . . . .
N3 N 0.59536(19) 0.65856(9) 0.58970(13) 0.0363(4) Uani 1 1 d . . . . .
O3 O 0.3620(2) 0.77609(8) 0.73610(13) 0.0497(4) Uani 1 1 d . . . . .
C3 C 0.7471(3) 0.65061(15) 0.97181(19) 0.0543(7) Uani 1 1 d . . . . .
H3A H 0.7998 0.6456 1.0235 0.065 Uiso 1 1 calc R U . . .
N4 N 0.7962(3) 0.81083(10) 0.45704(15) 0.0487(5) Uani 1 1 d . . . . .
H4B H 0.7499 0.8249 0.4118 0.058 Uiso 1 1 calc R U . . .
O4. O 0.5369(3) 0.80554(10) 0.66995(17) 0.0693(7) Uani 1 1 d . . . . .
C4 C 0.6429(3) 0.60867(16) 0.9526(2) 0.0597(8) Uani 1 1 d . . . . .
H4A H 0.6243 0.5752 0.9912 0.072 Uiso 1 1 calc R U . . .
O5 O 0.2470(2) 1.12970(8) 0.72123(13) 0.0518(5) Uani 1 1 d . . . . .
C5 C 0.5676(3) 0.61708(13) 0.87583(18) 0.0467(6) Uani 1 1 d . . . . .
H5A H 0.4987 0.5881 0.8627 0.056 Uiso 1 1 calc R U . . .
O6 O 0.11543(19) 1.07415(9) 0.80349(12) 0.0481(4) Uani 1 1 d . . . . .
C6 C 0.8847(3) 0.74691(14) 0.9312(2) 0.0562(7) Uani 1 1 d . . . . .
H6A H 0.9288 0.7371 0.9879 0.067 Uiso 1 1 calc R U . . .
H6B H 0.9481 0.7413 0.8865 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7886(3) 0.84089(13) 1.00027(18) 0.0485(6) Uani 1 1 d . . . . .
C8 C 0.7442(3) 0.91033(14) 0.9913(2) 0.0591(7) Uani 1 1 d . . . . .
H8A H 0.7748 0.9280 0.9370 0.071 Uiso 1 1 calc R U . . .
H8B H 0.7850 0.9354 1.0397 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5972(4) 0.91845(16) 0.9910(3) 0.0712(9) Uani 1 1 d . . . . .
H9A H 0.5625 0.8946 1.0397 0.085 Uiso 1 1 calc R U . . .
H9B H 0.5556 0.9019 0.9364 0.085 Uiso 1 1 calc R U . . .
C10 C 0.5690(4) 0.99231(19) 1.0002(3) 0.0813(11) Uani 1 1 d . . . . .
H10A H 0.6122 1.0079 1.0548 0.098 Uiso 1 1 calc R U . . .
H10B H 0.6072 1.0153 0.9521 0.098 Uiso 1 1 calc R U . . .
C11 C 0.5822(3) 0.60195(12) 0.54585(18) 0.0459(6) Uani 1 1 d . . . . .
H11A H 0.5275 0.5699 0.5670 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6474(3) 0.58980(14) 0.4703(2) 0.0552(7) Uani 1 1 d . . . . .
H12A H 0.6343 0.5507 0.4400 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7312(3) 0.63582(14) 0.44059(18) 0.0513(6) Uani 1 1 d . . . . .
H13A H 0.7755 0.6282 0.3898 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7500(3) 0.69374(12) 0.48620(17) 0.0409(5) Uani 1 1 d . . . . .
C15 C 0.6781(2) 0.70313(12) 0.56021(16) 0.0380(5) Uani 1 1 d . . . . .
H15A H 0.6881 0.7423 0.5907 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8459(3) 0.74434(13) 0.4563(2) 0.0558(7) Uani 1 1 d . . . . .
H16A H 0.9261 0.7420 0.4943 0.067 Uiso 1 1 calc R U . . .
H16B H 0.8690 0.7337 0.3970 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8197(3) 0.85084(14) 0.52551(18) 0.0481(6) Uani 1 1 d . . . . .
C18 C 0.7693(3) 0.91982(13) 0.5143(2) 0.0532(7) Uani 1 1 d . . . . .
H18A H 0.8083 0.9391 0.4637 0.064 Uiso 1 1 calc R U . . .
H18B H 0.7989 0.9449 0.5658 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6198(3) 0.92543(12) 0.50182(18) 0.0455(6) Uani 1 1 d . . . . .
H19A H 0.5905 0.9066 0.4455 0.055 Uiso 1 1 calc R U . . .
H19B H 0.5794 0.9009 0.5477 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5748(3) 0.99608(12) 0.50505(17) 0.0446(5) Uani 1 1 d . . . . .
H20A H 0.6143 1.0202 0.4584 0.054 Uiso 1 1 calc R U . . .
H20B H 0.6066 1.0150 0.5608 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3900(2) 0.88910(10) 0.71558(14) 0.0336(4) Uani 1 1 d . . . . .
C22 C 0.2564(2) 0.89893(11) 0.70945(16) 0.0391(5) Uani 1 1 d . . . . .
H22A H 0.2006 0.8638 0.6967 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2019(2) 0.96091(11) 0.72201(16) 0.0384(5) Uani 1 1 d . . . . .
H23A H 0.1106 0.9659 0.7194 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2811(2) 1.01396(10) 0.73805(14) 0.0342(4) Uani 1 1 d . . . . .
C25 C 0.4214(2) 1.00713(10) 0.74104(14) 0.0339(4) Uani 1 1 d . . . . .
C26 C 0.5077(3) 1.06066(12) 0.75697(17) 0.0464(6) Uani 1 1 d . . . . .
H26A H 0.4728 1.1022 0.7633 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6418(3) 1.05205(15) 0.7633(2) 0.0559(7) Uani 1 1 d . . . . .
H27A H 0.6972 1.0878 0.7728 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6959(3) 0.98915(15) 0.7554(2) 0.0537(7) Uani 1 1 d . . . . .
H28A H 0.7869 0.9835 0.7608 0.064 Uiso 1 1 calc R U . . .
C29 C 0.6159(3) 0.93653(13) 0.73973(16) 0.0432(5) Uani 1 1 d . . . . .
H29A H 0.6534 0.8954 0.7345 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4772(2) 0.94320(10) 0.73132(14) 0.0334(4) Uani 1 1 d . . . . .
C31 C 0.4361(3) 0.81926(10) 0.70598(15) 0.0384(5) Uani 1 1 d . . . . .
C32 C 0.2123(3) 1.07787(11) 0.75529(15) 0.0390(5) Uani 1 1 d . . . . .
O7 O 0.9267(3) 0.86104(16) 0.76867(17) 0.0884(9) Uani 1 1 d . . . . .
H7C H 1.0087 0.8575 0.7827 0.106 Uiso 1 1 d R U . . .
H7D H 0.9148 0.8713 0.7146 0.106 Uiso 1 1 d R U . . .
O8 O 1.0379(9) 0.7335(6) 0.6907(11) 0.216(9) Uani 0.5 1 d . . P A 1
O8' O 1.0986(8) 0.7511(4) 0.7684(10) 0.173(6) Uani 0.5 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O3 2.2084(16) . ?
Cd O6 2.2909(17) 2_546 ?
Cd N3 2.3265(19) . ?
Cd N1 2.358(2) . ?
Cd O1 2.448(2) 4_575 ?
Cd O5 2.614(2) 2_546 ?
N1 C1 1.333(3) . ?
N1 C5 1.340(3) . ?
O1 C7 1.249(3) . ?
O1 Cd 2.448(2) 4_676 ?
C1 C2 1.384(3) . ?
C1 H1A 0.9300 . ?
N2 C7 1.322(4) . ?
N2 C6 1.456(4) . ?
N2 H2A 0.8600 . ?
O2 C17 1.219(3) . ?
C2 C3 1.376(4) . ?
C2 C6 1.506(4) . ?
N3 C15 1.336(3) . ?
N3 C11 1.341(3) . ?
O3 C31 1.265(3) . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9300 . ?
N4 C17 1.336(4) . ?
N4 C16 1.454(3) . ?
N4 H4B 0.8600 . ?
O4. C31 1.222(3) . ?
C4 C5 1.368(4) . ?
C4 H4A 0.9300 . ?
O5 C32 1.242(3) . ?
O5 Cd 2.614(2) 2_556 ?
C5 H5A 0.9300 . ?
O6 C32 1.263(3) . ?
O6 Cd 2.2910(17) 2_556 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.497(4) . ?
C8 C9 1.501(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.549(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C10 1.435(8) 3_677 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.382(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.365(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.383(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.390(3) . ?
C14 C16 1.511(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.510(4) . ?
C18 C19 1.523(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.520(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C20 1.525(5) 3_676 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.368(3) . ?
C21 C30 1.430(3) . ?
C21 C31 1.516(3) . ?
C22 C23 1.404(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.366(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.429(3) . ?
C24 C32 1.514(3) . ?
C25 C26 1.416(3) . ?
C25 C30 1.439(3) . ?
C26 C27 1.370(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.409(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.362(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.413(3) . ?
C29 H29A 0.9300 . ?
O7 H7C 0.8500 . ?
O7 H7D 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd O6 137.41(7) . 2_546 ?
O3 Cd N3 130.71(7) . . ?
O6 Cd N3 89.76(7) 2_546 . ?
O3 Cd N1 96.91(8) . . ?
O6 Cd N1 89.83(7) 2_546 . ?
N3 Cd N1 96.32(7) . . ?
O3 Cd O1 85.01(7) . 4_575 ?
O6 Cd O1 84.99(7) 2_546 4_575 ?
N3 Cd O1 86.59(7) . 4_575 ?
N1 Cd O1 174.06(7) . 4_575 ?
O3 Cd O5 85.16(6) . 2_546 ?
O6 Cd O5 52.80(6) 2_546 2_546 ?
N3 Cd O5 142.20(6) . 2_546 ?
N1 Cd O5 89.34(7) . 2_546 ?
O1 Cd O5 85.21(7) 4_575 2_546 ?
C1 N1 C5 117.3(2) . . ?
C1 N1 Cd 121.72(16) . . ?
C5 N1 Cd 120.82(17) . . ?
C7 O1 Cd 122.26(18) . 4_676 ?
N1 C1 C2 123.8(2) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C7 N2 C6 121.7(3) . . ?
C7 N2 H2A 119.2 . . ?
C6 N2 H2A 119.2 . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C6 121.6(2) . . ?
C1 C2 C6 120.7(3) . . ?
C15 N3 C11 118.1(2) . . ?
C15 N3 Cd 122.85(15) . . ?
C11 N3 Cd 117.84(16) . . ?
C31 O3 Cd 105.43(15) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C17 N4 C16 122.4(3) . . ?
C17 N4 H4B 118.8 . . ?
C16 N4 H4B 118.8 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C32 O5 Cd 84.83(15) . 2_556 ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C32 O6 Cd 99.43(15) . 2_556 ?
N2 C6 C2 111.9(2) . . ?
N2 C6 H6A 109.2 . . ?
C2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 121.7(3) . . ?
O1 C7 C8 121.6(3) . . ?
N2 C7 C8 116.7(2) . . ?
C7 C8 C9 113.5(3) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 107.3(3) . . ?
C8 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C10 C10 C9 113.6(4) 3_677 . ?
C10 C10 H10A 108.9 3_677 . ?
C9 C10 H10A 108.9 . . ?
C10 C10 H10B 108.9 3_677 . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C12 122.1(2) . . ?
N3 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C15 117.5(2) . . ?
C13 C14 C16 120.8(2) . . ?
C15 C14 C16 121.8(2) . . ?
N3 C15 C14 123.2(2) . . ?
N3 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
N4 C16 C14 114.3(2) . . ?
N4 C16 H16A 108.7 . . ?
C14 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C14 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
O2 C17 N4 121.2(3) . . ?
O2 C17 C18 122.4(3) . . ?
N4 C17 C18 116.3(2) . . ?
C17 C18 C19 114.4(2) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 111.5(2) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C20 113.3(3) . 3_676 ?
C19 C20 H20A 108.9 . . ?
C20 C20 H20A 108.9 3_676 . ?
C19 C20 H20B 108.9 . . ?
C20 C20 H20B 108.9 3_676 . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C30 119.86(19) . . ?
C22 C21 C31 116.3(2) . . ?
C30 C21 C31 123.9(2) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 120.16(19) . . ?
C23 C24 C32 116.6(2) . . ?
C25 C24 C32 123.2(2) . . ?
C26 C25 C24 122.3(2) . . ?
C26 C25 C30 118.8(2) . . ?
C24 C25 C30 118.9(2) . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 121.3(2) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C29 C30 C21 122.9(2) . . ?
C29 C30 C25 118.3(2) . . ?
C21 C30 C25 118.7(2) . . ?
O4. C31 O3 122.2(2) . . ?
O4. C31 C21 122.1(2) . . ?
O3 C31 C21 115.6(2) . . ?
O5 C32 O6 122.9(2) . . ?
O5 C32 C24 121.6(2) . . ?
O6 C32 C24 115.5(2) . . ?
H7C O7 H7D 110.2 . . ?

_refine_diff_density_max         1.431
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1946572'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H38 Cd2 N4 O10, 3H2O'
_chemical_formula_sum            'C44 H44 Cd2 N4 O13'
_chemical_formula_weight         1061.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1676(3)
_cell_length_b                   19.6407(5)
_cell_length_c                   26.0274(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.9992(9)
_cell_angle_gamma                90
_cell_volume                     4668.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.98

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.976
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62982
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_full        25.032
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8216
_reflns_number_gt                6809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+16.1538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8216
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.56603(4) 0.87435(2) 0.70442(2) 0.02045(12) Uani 1 1 d . . . . .
Cd2 Cd 0.45118(4) 0.70057(2) 0.81275(2) 0.02187(12) Uani 1 1 d . . . . .
O1 O 0.9933(4) 1.07921(18) 0.67909(15) 0.0278(9) Uani 1 1 d . . . . .
O2 O 0.0062(4) 0.48951(19) 0.81627(14) 0.0269(9) Uani 1 1 d . . . . .
O3 O 0.3374(4) 0.87151(19) 0.72392(15) 0.0295(9) Uani 1 1 d . . . . .
O4 O 0.4134(4) 0.8192(2) 0.79690(15) 0.0297(9) Uani 1 1 d . . . . .
O5 O -0.3749(4) 0.76314(19) 0.73280(16) 0.0307(9) Uani 1 1 d . . . . .
O6 O -0.3146(4) 0.7041(2) 0.80401(17) 0.0348(10) Uani 1 1 d . . . . .
O7 O 0.4842(4) 0.7316(2) 0.89939(15) 0.0383(10) Uani 1 1 d . . . . .
O8 O 0.2849(4) 0.6743(2) 0.87347(14) 0.0322(9) Uani 1 1 d . . . . .
O9 O 0.2450(4) 0.6122(2) 1.14478(15) 0.0322(9) Uani 1 1 d . . . . .
O10 O 0.0522(4) 0.6738(2) 1.12051(15) 0.0347(10) Uani 1 1 d . . . . .
N1 N 0.7289(5) 0.9206(2) 0.76557(16) 0.0216(10) Uani 1 1 d . . . . .
N2 N 1.1238(5) 0.9892(2) 0.70995(18) 0.0268(10) Uani 1 1 d . . . . .
H2A H 1.1724 0.9522 0.7029 0.032 Uiso 1 1 calc R U . . .
N3 N 0.2810(5) 0.6705(2) 0.74874(17) 0.0223(10) Uani 1 1 d . . . . .
N4 N -0.1099(5) 0.5887(2) 0.79822(18) 0.0269(10) Uani 1 1 d . . . . .
H4A H -0.1520 0.6246 0.8108 0.032 Uiso 1 1 calc R U . . .
C1 C 0.8533(5) 0.9467(3) 0.7496(2) 0.0215(11) Uani 1 1 d . . . . .
H1A H 0.8672 0.9443 0.7139 0.026 Uiso 1 1 calc R U . . .
C2 C 0.9620(6) 0.9766(3) 0.7823(2) 0.0237(12) Uani 1 1 d . . . . .
C3 C 0.9378(7) 0.9809(3) 0.8342(2) 0.0350(14) Uani 1 1 d . . . . .
H3A H 1.0091 1.0013 0.8580 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8100(7) 0.9555(3) 0.8509(2) 0.0358(14) Uani 1 1 d . . . . .
H4B H 0.7917 0.9589 0.8862 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7082(6) 0.9249(3) 0.8155(2) 0.0282(13) Uani 1 1 d . . . . .
H5A H 0.6212 0.9065 0.8272 0.034 Uiso 1 1 calc R U . . .
C6 C 1.1018(6) 1.0039(3) 0.7637(2) 0.0298(13) Uani 1 1 d . . . . .
H6A H 1.1035 1.0539 0.7685 0.036 Uiso 1 1 calc R U . . .
H6B H 1.1854 0.9848 0.7857 0.036 Uiso 1 1 calc R U . . .
C7 C 1.0735(5) 1.0294(3) 0.6712(2) 0.0224(12) Uani 1 1 d . . . . .
C8 C 1.1214(6) 1.0139(3) 0.6187(2) 0.0271(12) Uani 1 1 d . . . . .
H8A H 1.1672 0.9682 0.6196 0.032 Uiso 1 1 calc R U . . .
H8B H 1.1975 1.0473 0.6110 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9997(6) 1.0155(3) 0.5747(2) 0.0278(13) Uani 1 1 d . . . . .
H9A H 0.9518 1.0607 0.5738 0.033 Uiso 1 1 calc R U . . .
H9B H 0.9250 0.9809 0.5812 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0588(6) 1.0013(3) 0.5221(2) 0.0281(13) Uani 1 1 d . . . . .
H10A H 1.1300 1.0374 0.5151 0.042 Uiso 1 1 calc R U . . .
H10B H 1.1119 0.9574 0.5240 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2987(6) 0.6769(3) 0.6983(2) 0.0300(13) Uani 1 1 d . . . . .
H11A H 0.3852 0.6976 0.6881 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1943(7) 0.6539(3) 0.6609(2) 0.0393(15) Uani 1 1 d . . . . .
H12A H 0.2090 0.6586 0.6254 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0689(7) 0.6241(3) 0.6757(2) 0.0383(15) Uani 1 1 d . . . . .
H13A H -0.0033 0.6079 0.6502 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0473(6) 0.6176(3) 0.7274(2) 0.0249(12) Uani 1 1 d . . . . .
C15 C 0.1574(6) 0.6414(3) 0.7624(2) 0.0226(12) Uani 1 1 d . . . . .
H15A H 0.1451 0.6368 0.7981 0.027 Uiso 1 1 calc R U . . .
C16 C -0.0911(6) 0.5866(3) 0.7436(2) 0.0309(13) Uani 1 1 d . . . . .
H16A H -0.1752 0.6103 0.7250 0.037 Uiso 1 1 calc R U . . .
H16B H -0.0949 0.5384 0.7324 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0657(5) 0.5380(3) 0.8305(2) 0.0226(12) Uani 1 1 d . . . . .
C18 C -0.1105(6) 0.5437(3) 0.8845(2) 0.0289(13) Uani 1 1 d . . . . .
H18A H -0.2037 0.5188 0.8865 0.035 Uiso 1 1 calc R U . . .
H18B H -0.1288 0.5922 0.8919 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0021(6) 0.5160(3) 0.9260(2) 0.0292(13) Uani 1 1 d . . . . .
H19A H 0.0324 0.4699 0.9159 0.035 Uiso 1 1 calc R U . . .
H19B H 0.0899 0.5456 0.9281 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0564(6) 0.5123(3) 0.9790(2) 0.0300(13) Uani 1 1 d . . . . .
H20A H -0.0908 0.5581 0.9883 0.045 Uiso 1 1 calc R U . . .
H20B H -0.1417 0.4812 0.9771 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3148(6) 0.8383(3) 0.7642(2) 0.0237(12) Uani 1 1 d . . . . .
C22 C 0.1573(5) 0.8204(3) 0.7699(2) 0.0213(12) Uani 1 1 d . . . . .
C23 C 0.0746(6) 0.8037(3) 0.7259(2) 0.0245(12) Uani 1 1 d . . . . .
H23A H 0.1156 0.8081 0.6938 0.029 Uiso 1 1 calc R U . . .
C24 C -0.0691(6) 0.7803(3) 0.7266(2) 0.0252(12) Uani 1 1 d . . . . .
H24A H -0.1247 0.7693 0.6952 0.030 Uiso 1 1 calc R U . . .
C25 C -0.1302(5) 0.7730(3) 0.7728(2) 0.0244(12) Uani 1 1 d . . . . .
C26 C -0.0500(6) 0.7907(3) 0.8200(2) 0.0248(12) Uani 1 1 d . . . . .
C27 C -0.1106(7) 0.7883(3) 0.8684(2) 0.0341(14) Uani 1 1 d . . . . .
H27A H -0.2064 0.7706 0.8703 0.041 Uiso 1 1 calc R U . . .
C28 C -0.0334(7) 0.8110(3) 0.9116(3) 0.0423(16) Uani 1 1 d . . . . .
H28A H -0.0770 0.8096 0.9434 0.051 Uiso 1 1 calc R U . . .
C29 C 0.1094(7) 0.8365(4) 0.9109(2) 0.0425(16) Uani 1 1 d . . . . .
H29A H 0.1618 0.8518 0.9419 0.051 Uiso 1 1 calc R U . . .
C30 C 0.1723(7) 0.8392(3) 0.8651(2) 0.0339(14) Uani 1 1 d . . . . .
H30A H 0.2687 0.8568 0.8644 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0958(6) 0.8162(3) 0.8185(2) 0.0232(12) Uani 1 1 d . . . . .
C32 C -0.2847(6) 0.7457(3) 0.7693(2) 0.0269(13) Uani 1 1 d . . . . .
C33 C 0.3694(6) 0.6991(3) 0.9088(2) 0.0250(12) Uani 1 1 d . . . . .
C34 C 0.3320(6) 0.6899(3) 0.9631(2) 0.0254(12) Uani 1 1 d . . . . .
C35 C 0.1855(6) 0.6825(3) 0.9703(2) 0.0271(13) Uani 1 1 d . . . . .
H35A H 0.1148 0.6845 0.9414 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1394(6) 0.6720(3) 1.0194(2) 0.0274(13) Uani 1 1 d . . . . .
H36A H 0.0376 0.6697 1.0236 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2379(6) 0.6651(3) 1.0618(2) 0.0245(12) Uani 1 1 d . . . . .
C38 C 0.3910(6) 0.6710(3) 1.0562(2) 0.0229(12) Uani 1 1 d . . . . .
C39 C 0.4997(6) 0.6642(3) 1.0981(2) 0.0281(13) Uani 1 1 d . . . . .
H39A H 0.4707 0.6534 1.1313 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6456(6) 0.6729(3) 1.0920(2) 0.0337(14) Uani 1 1 d . . . . .
H40A H 0.7157 0.6688 1.1209 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6921(6) 0.6876(3) 1.0437(2) 0.0365(15) Uani 1 1 d . . . . .
H41A H 0.7933 0.6937 1.0398 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5915(6) 0.6933(3) 1.0016(2) 0.0332(14) Uani 1 1 d . . . . .
H42A H 0.6246 0.7026 0.9688 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4382(6) 0.6854(3) 1.0060(2) 0.0245(12) Uani 1 1 d . . . . .
C44 C 0.1758(6) 0.6497(3) 1.1120(2) 0.0262(13) Uani 1 1 d . . . . .
O11 O -0.0102(9) 0.8046(5) 1.0923(4) 0.033(2) Uani 0.5 1 d . . P A 1
O11' O 0.100(3) 0.8334(7) 1.1044(7) 0.147(8) Uani 0.5 1 d . . P B 2
O12 O 0.5788(12) 0.8597(6) 0.9387(4) 0.063(3) Uiso 0.5 1 d . . P C 1
O12' O -0.2092(13) 0.8730(6) 1.0242(4) 0.070(3) Uiso 0.5 1 d . . P D 2
O13 O 0.429(3) 0.9856(13) 0.9145(9) 0.184(9) Uiso 0.5 1 d . . P E 1
O13' O 0.609(3) 1.0855(17) 0.9494(12) 0.247(13) Uiso 0.5 1 d . . P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.200(4) . ?
Cd1 N1 2.275(4) . ?
Cd1 O5 2.354(4) 1_655 ?
Cd1 O9 2.370(4) 4_675 ?
Cd1 O10 2.373(4) 4_675 ?
Cd1 O2 2.405(4) 2_556 ?
Cd1 C44 2.727(6) 4_675 ?
Cd2 O6 2.180(4) 1_655 ?
Cd2 N3 2.259(4) . ?
Cd2 O7 2.330(4) . ?
Cd2 O8 2.346(4) . ?
Cd2 O4 2.387(4) . ?
Cd2 O1 2.443(4) 2_646 ?
Cd2 C33 2.671(5) . ?
O1 C7 1.252(6) . ?
O1 Cd2 2.443(4) 2_656 ?
O2 C17 1.233(6) . ?
O2 Cd1 2.405(4) 2_546 ?
O3 C21 1.266(6) . ?
O4 C21 1.245(6) . ?
O5 C32 1.251(7) . ?
O5 Cd1 2.354(4) 1_455 ?
O6 C32 1.267(7) . ?
O6 Cd2 2.180(4) 1_455 ?
O7 C33 1.272(7) . ?
O8 C33 1.248(7) . ?
O9 C44 1.255(7) . ?
O9 Cd1 2.370(4) 4_576 ?
O10 C44 1.265(7) . ?
O10 Cd1 2.373(4) 4_576 ?
N1 C5 1.332(7) . ?
N1 C1 1.349(7) . ?
N2 C7 1.331(7) . ?
N2 C6 1.459(7) . ?
N2 H2A 0.8800 . ?
N3 C11 1.342(7) . ?
N3 C15 1.345(7) . ?
N4 C17 1.341(7) . ?
N4 C16 1.447(7) . ?
N4 H4A 0.8800 . ?
C1 C2 1.384(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.390(8) . ?
C2 C6 1.507(8) . ?
C3 C4 1.378(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(8) . ?
C4 H4B 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.502(7) . ?
C8 C9 1.528(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.541(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.508(11) 3_776 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.380(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(8) . ?
C14 C16 1.501(8) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.503(7) . ?
C18 C19 1.528(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C20 1.519(11) 3_567 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.507(7) . ?
C22 C23 1.357(8) . ?
C22 C31 1.430(7) . ?
C23 C24 1.398(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.421(8) . ?
C25 C32 1.509(7) . ?
C26 C27 1.420(8) . ?
C26 C31 1.431(7) . ?
C27 C28 1.353(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.403(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.371(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.421(8) . ?
C30 H30A 0.9500 . ?
C33 C34 1.494(8) . ?
C34 C35 1.381(8) . ?
C34 C43 1.420(8) . ?
C35 C36 1.395(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.369(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.429(7) . ?
C37 C44 1.502(7) . ?
C38 C39 1.419(7) . ?
C38 C43 1.439(7) . ?
C39 C40 1.371(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.392(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.372(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.428(8) . ?
C42 H42A 0.9500 . ?
C44 Cd1 2.727(6) 4_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 N1 115.41(15) . . ?
O3 Cd1 O5 95.84(13) . 1_655 ?
N1 Cd1 O5 91.85(14) . 1_655 ?
O3 Cd1 O9 151.88(14) . 4_675 ?
N1 Cd1 O9 87.95(14) . 4_675 ?
O5 Cd1 O9 98.94(14) 1_655 4_675 ?
O3 Cd1 O10 103.11(14) . 4_675 ?
N1 Cd1 O10 141.47(14) . 4_675 ?
O5 Cd1 O10 84.91(14) 1_655 4_675 ?
O9 Cd1 O10 54.96(13) 4_675 4_675 ?
O3 Cd1 O2 79.99(13) . 2_556 ?
N1 Cd1 O2 86.10(14) . 2_556 ?
O5 Cd1 O2 173.99(13) 1_655 2_556 ?
O9 Cd1 O2 86.64(13) 4_675 2_556 ?
O10 Cd1 O2 100.21(14) 4_675 2_556 ?
O3 Cd1 C44 129.13(16) . 4_675 ?
N1 Cd1 C44 114.58(16) . 4_675 ?
O5 Cd1 C44 91.35(15) 1_655 4_675 ?
O9 Cd1 C44 27.38(15) 4_675 4_675 ?
O10 Cd1 C44 27.61(15) 4_675 4_675 ?
O2 Cd1 C44 94.64(14) 2_556 4_675 ?
O6 Cd2 N3 123.68(16) 1_655 . ?
O6 Cd2 O7 92.68(16) 1_655 . ?
N3 Cd2 O7 143.61(15) . . ?
O6 Cd2 O8 141.33(15) 1_655 . ?
N3 Cd2 O8 89.54(15) . . ?
O7 Cd2 O8 56.13(14) . . ?
O6 Cd2 O4 94.60(13) 1_655 . ?
N3 Cd2 O4 92.69(14) . . ?
O7 Cd2 O4 85.22(15) . . ?
O8 Cd2 O4 103.77(14) . . ?
O6 Cd2 O1 80.81(13) 1_655 2_646 ?
N3 Cd2 O1 86.26(14) . 2_646 ?
O7 Cd2 O1 99.35(14) . 2_646 ?
O8 Cd2 O1 82.53(13) . 2_646 ?
O4 Cd2 O1 173.62(13) . 2_646 ?
O6 Cd2 C33 117.22(17) 1_655 . ?
N3 Cd2 C33 117.07(16) . . ?
O7 Cd2 C33 28.43(15) . . ?
O8 Cd2 C33 27.84(15) . . ?
O4 Cd2 C33 97.10(15) . . ?
O1 Cd2 C33 88.96(15) 2_646 . ?
C7 O1 Cd2 131.0(3) . 2_656 ?
C17 O2 Cd1 130.5(3) . 2_546 ?
C21 O3 Cd1 115.6(3) . . ?
C21 O4 Cd2 119.8(3) . . ?
C32 O5 Cd1 127.6(3) . 1_455 ?
C32 O6 Cd2 111.8(3) . 1_455 ?
C33 O7 Cd2 90.9(3) . . ?
C33 O8 Cd2 90.7(3) . . ?
C44 O9 Cd1 92.4(3) . 4_576 ?
C44 O10 Cd1 92.0(3) . 4_576 ?
C5 N1 C1 118.2(5) . . ?
C5 N1 Cd1 124.6(4) . . ?
C1 N1 Cd1 117.2(3) . . ?
C7 N2 C6 122.8(5) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
C11 N3 C15 118.3(5) . . ?
C11 N3 Cd2 124.2(4) . . ?
C15 N3 Cd2 117.4(3) . . ?
C17 N4 C16 122.6(5) . . ?
C17 N4 H4A 118.7 . . ?
C16 N4 H4A 118.7 . . ?
N1 C1 C2 123.7(5) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 117.1(5) . . ?
C1 C2 C6 122.7(5) . . ?
C3 C2 C6 120.2(5) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4B 120.4 . . ?
C5 C4 H4B 120.4 . . ?
N1 C5 C4 122.0(5) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
N2 C6 C2 115.4(4) . . ?
N2 C6 H6A 108.4 . . ?
C2 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C2 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 N2 120.6(5) . . ?
O1 C7 C8 122.0(5) . . ?
N2 C7 C8 117.4(5) . . ?
C7 C8 C9 115.2(4) . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 111.8(4) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C10 C10 C9 113.6(6) 3_776 . ?
C10 C10 H10A 108.8 3_776 . ?
C9 C10 H10A 108.8 . . ?
C10 C10 H10B 108.8 3_776 . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C12 121.6(5) . . ?
N3 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C13 C12 C11 119.2(6) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 116.9(5) . . ?
C15 C14 C16 122.5(5) . . ?
C13 C14 C16 120.5(5) . . ?
N3 C15 C14 123.6(5) . . ?
N3 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
N4 C16 C14 116.2(5) . . ?
N4 C16 H16A 108.2 . . ?
C14 C16 H16A 108.2 . . ?
N4 C16 H16B 108.2 . . ?
C14 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
O2 C17 N4 121.7(5) . . ?
O2 C17 C18 122.3(5) . . ?
N4 C17 C18 116.0(5) . . ?
C17 C18 C19 114.4(4) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 112.8(4) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C20 C19 113.4(6) 3_567 . ?
C20 C20 H20A 108.9 3_567 . ?
C19 C20 H20A 108.9 . . ?
C20 C20 H20B 108.9 3_567 . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
O4 C21 O3 124.0(5) . . ?
O4 C21 C22 120.5(5) . . ?
O3 C21 C22 115.5(5) . . ?
C23 C22 C31 119.9(5) . . ?
C23 C22 C21 116.2(5) . . ?
C31 C22 C21 123.8(5) . . ?
C22 C23 C24 121.8(5) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 C32 115.8(5) . . ?
C26 C25 C32 123.5(5) . . ?
C27 C26 C25 123.1(5) . . ?
C27 C26 C31 118.4(5) . . ?
C25 C26 C31 118.4(5) . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 121.8(6) . . ?
C27 C28 H28A 119.1 . . ?
C29 C28 H28A 119.1 . . ?
C30 C29 C28 119.3(6) . . ?
C30 C29 H29A 120.3 . . ?
C28 C29 H29A 120.3 . . ?
C29 C30 C31 121.1(6) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C30 C31 C22 122.2(5) . . ?
C30 C31 C26 118.7(5) . . ?
C22 C31 C26 119.1(5) . . ?
O5 C32 O6 123.2(5) . . ?
O5 C32 C25 120.3(5) . . ?
O6 C32 C25 116.5(5) . . ?
O8 C33 O7 121.7(5) . . ?
O8 C33 C34 118.1(5) . . ?
O7 C33 C34 120.3(5) . . ?
O8 C33 Cd2 61.4(3) . . ?
O7 C33 Cd2 60.7(3) . . ?
C34 C33 Cd2 173.0(4) . . ?
C35 C34 C43 119.6(5) . . ?
C35 C34 C33 116.7(5) . . ?
C43 C34 C33 123.7(5) . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C37 C36 C35 121.4(5) . . ?
C37 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C36 C37 C38 119.6(5) . . ?
C36 C37 C44 116.6(5) . . ?
C38 C37 C44 123.7(5) . . ?
C39 C38 C37 123.0(5) . . ?
C39 C38 C43 118.0(5) . . ?
C37 C38 C43 119.0(5) . . ?
C40 C39 C38 121.6(5) . . ?
C40 C39 H39A 119.2 . . ?
C38 C39 H39A 119.2 . . ?
C39 C40 C41 120.6(5) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 121.6(5) . . ?
C41 C42 H42A 119.2 . . ?
C43 C42 H42A 119.2 . . ?
C34 C43 C42 122.8(5) . . ?
C34 C43 C38 119.1(5) . . ?
C42 C43 C38 118.0(5) . . ?
O9 C44 O10 120.6(5) . . ?
O9 C44 C37 120.1(5) . . ?
O10 C44 C37 119.3(5) . . ?
O9 C44 Cd1 60.2(3) . 4_576 ?
O10 C44 Cd1 60.4(3) . 4_576 ?
C37 C44 Cd1 178.2(4) . 4_576 ?

_refine_diff_density_max         1.327
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.120

