# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_FCS-7
_database_code_depnum_ccdc_archive 'CCDC 2391337'
loop_
_audit_author_name
_audit_author_address
'Xiandong Zhu'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
_audit_creation_date             2024-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H30 Cd4 N2 O26, 2(H2 Na O2), 2.425(H2 O), 4[H2O]'
_chemical_formula_sum            'C52 H46 Cd3.99 N2 Na2 O44'
_chemical_formula_weight         1897.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.813(6)
_cell_length_b                   17.151(5)
_cell_length_c                   25.366(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.339(13)
_cell_angle_gamma                90
_cell_volume                     7930(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.497
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3750
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            80239
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.674
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8059
_reflns_number_total             9123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9123
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²+38.9010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1W-H1WA
 1.1 with sigma of 0.02
 O1W-H1WB \\sim O1W-H1WA
 with sigma of 0.02
2. Others
 Fixed Sof: O4W(0.5) H4WA(0.5) H4WB(0.5) O3W(0.5) H3WA(0.5) H3WB(0.5) O7W(0.5)
 H7WA(0.5) H7WB(0.5) O8W(0.5) H8WA(0.5) H8WB(0.5) O2W(0.3333) H2WA(0.3333)
 H2WB(0.3333) O5W(0.3333) H5WA(0.3333) H5WB(0.3333) O6W(0.3333) H6WA(0.3333)
 H6WB(0.3333)
3.a Everything fixed:
 O13W, O7W, H7WA, H7WB, O11W, O10W, O14W, O12W
3.b Riding coordinates:
 O9W(H9WA,H9WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O8W(H8WA,H8WB), O2W(H2WA,
 H2WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.c Rotating group:
 O1W(H1WA,H1WB)
3.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C18(H18A,H18B)
3.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C26(H26), C8(H8), C20(H20), C17(H17), C23(H23), C2(H2),
 C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.62566(2) 0.40922(2) 0.70176(2) 0.02945(12) Uani 1 1 d . . . . .
Cd2 Cd 0.78774(2) 0.40009(2) 0.62893(2) 0.03230(12) Uani 1 1 d . . . . .
O12 O 0.3825(2) 0.3845(2) 0.70798(15) 0.0477(8) Uani 1 1 d . . . . .
O5 O 0.25299(19) 0.11420(19) 0.22482(15) 0.0445(8) Uani 1 1 d . . . . .
O10 O 0.3321(2) 0.01836(19) 0.66600(14) 0.0474(8) Uani 1 1 d . . . . .
O11 O 0.3804(2) 0.2808(2) 0.75725(13) 0.0520(9) Uani 1 1 d . . . . .
O3 O 0.67650(19) 0.3773(3) 0.57767(15) 0.0526(9) Uani 1 1 d . . . . .
O9 O 0.2938(2) 0.0158(2) 0.57753(15) 0.0542(10) Uani 1 1 d . . . . .
O7 O 0.3469(3) 0.4634(2) 0.26850(16) 0.0619(11) Uani 1 1 d . . . . .
O8 O 0.3569(3) 0.4804(2) 0.35453(16) 0.0591(11) Uani 1 1 d . . . . .
N1 N 0.38649(18) 0.2421(2) 0.47636(13) 0.0320(7) Uani 1 1 d . . . . .
O4 O 0.6029(2) 0.3353(2) 0.62717(13) 0.0536(10) Uani 1 1 d . . . . .
O1W O 0.5021(2) 0.4481(3) 0.6786(2) 0.0702(12) Uani 1 1 d D . . . .
H1WA H 0.451129 0.432051 0.684958 0.105 Uiso 1 1 d DR U . . .
H1WB H 0.527078 0.407359 0.716589 0.105 Uiso 1 1 d DR U . . .
C10 C 0.3328(2) 0.2372(2) 0.37546(15) 0.0279(7) Uani 1 1 d . . . . .
O2 O 0.6788(2) 0.1812(3) 0.43054(18) 0.0657(12) Uani 1 1 d . . . . .
C11 C 0.3116(2) 0.1921(2) 0.32859(16) 0.0301(8) Uani 1 1 d . . . . .
H11 H 0.302991 0.139074 0.331467 0.036 Uiso 1 1 calc R U . . .
O6 O 0.3133(3) 0.1989(3) 0.18900(17) 0.0790(15) Uani 1 1 d . . . . .
C21 C 0.3653(2) 0.2624(2) 0.66212(16) 0.0307(8) Uani 1 1 d . . . . .
C19 C 0.3532(2) 0.2503(2) 0.56522(15) 0.0272(7) Uani 1 1 d . . . . .
C15 C 0.3338(2) 0.3514(2) 0.31976(17) 0.0313(8) Uani 1 1 d . . . . .
C14 C 0.3146(2) 0.3052(2) 0.27322(16) 0.0332(8) Uani 1 1 d . . . . .
H14 H 0.309506 0.327701 0.239112 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3396(2) 0.1709(2) 0.56891(16) 0.0298(8) Uani 1 1 d . . . . .
H26 H 0.331338 0.140116 0.537789 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3423(2) 0.1985(2) 0.43051(16) 0.0325(8) Uani 1 1 d . . . . .
H9A H 0.294104 0.189970 0.436837 0.039 Uiso 1 1 calc R U . . .
H9B H 0.364699 0.147802 0.429350 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5041(2) 0.2877(2) 0.52914(15) 0.0319(8) Uani 1 1 d . . . . .
H8 H 0.481442 0.311156 0.553747 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3652(2) 0.2958(2) 0.61212(16) 0.0303(8) Uani 1 1 d . . . . .
H20 H 0.373289 0.349033 0.609983 0.036 Uiso 1 1 calc R U . . .
C1 C 0.4614(2) 0.2453(2) 0.48489(15) 0.0299(8) Uani 1 1 d . . . . .
C12 C 0.3030(2) 0.2255(2) 0.27763(16) 0.0307(8) Uani 1 1 d . . . . .
C24 C 0.3384(2) 0.1369(2) 0.61861(17) 0.0302(8) Uani 1 1 d . . . . .
C17 C 0.3432(2) 0.3171(2) 0.37055(16) 0.0305(8) Uani 1 1 d . . . . .
H17 H 0.356484 0.347776 0.401680 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3771(2) 0.3114(3) 0.71261(17) 0.0361(9) Uani 1 1 d . . . . .
C23 C 0.3515(2) 0.1824(2) 0.66520(16) 0.0321(8) Uani 1 1 d . . . . .
H23 H 0.351236 0.159864 0.698497 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2874(3) 0.1761(3) 0.22755(17) 0.0377(9) Uani 1 1 d . . . . .
C16 C 0.3469(3) 0.4371(2) 0.31441(19) 0.0381(9) Uani 1 1 d . . . . .
C3 C 0.5731(3) 0.2140(3) 0.45897(17) 0.0389(10) Uani 1 1 d . . . . .
C18 C 0.3505(2) 0.2874(2) 0.51027(16) 0.0305(8) Uani 1 1 d . . . . .
H18A H 0.299541 0.294937 0.491015 0.037 Uiso 1 1 calc R U . . .
H18B H 0.373345 0.338403 0.516217 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3207(2) 0.0524(2) 0.62112(18) 0.0343(9) Uani 1 1 d . . . . .
O1 O 0.5788(3) 0.1255(4) 0.3879(2) 0.0922(19) Uani 1 1 d . . . . .
C6 C 0.5786(2) 0.2948(3) 0.53647(16) 0.0342(9) Uani 1 1 d . . . . .
C2 C 0.4974(2) 0.2082(3) 0.45045(17) 0.0365(9) Uani 1 1 d . . . . .
H2 H 0.470608 0.179065 0.421325 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6222(2) 0.3393(3) 0.58458(17) 0.0347(9) Uani 1 1 d . . . . .
C5 C 0.6142(2) 0.2585(3) 0.50134(18) 0.0402(10) Uani 1 1 d . . . . .
H5 H 0.664565 0.264016 0.506076 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6120(3) 0.1697(3) 0.4233(2) 0.0477(12) Uani 1 1 d . . . . .
Na1 Na 0.59760(10) 0.06857(10) 0.65199(7) 0.0368(4) Uani 1 1 d . . . . .
O9W O 0.6769(4) 0.0373(5) 0.7255(3) 0.130(3) Uani 1 1 d . . . . .
H9WA H 0.662592 0.018628 0.752137 0.195 Uiso 1 1 d R U . . .
H9WB H 0.684622 0.000518 0.705177 0.195 Uiso 1 1 d R U . . .
O4W O 0.3148(7) 0.5423(10) 0.5037(7) 0.139(7) Uani 0.5 1 d . . P A 1
H4WA H 0.329612 0.560224 0.477017 0.208 Uiso 0.5 1 d R U P A 1
H4WB H 0.330462 0.495665 0.507177 0.208 Uiso 0.5 1 d R U P A 1
O3W O 0.4177(12) 0.4685(8) 0.4669(5) 0.162(9) Uani 0.5 1 d . . P . .
H3WA H 0.397233 0.475895 0.433468 0.242 Uiso 0.5 1 d R U P . .
H3WB H 0.386853 0.485615 0.483658 0.242 Uiso 0.5 1 d R U P . .
O13W O 0.609480 0.161020 0.655990 0.320 Uani 1 1 d . . . . .
O7W O 0.221200 0.005990 0.351360 0.116 Uani 0.5 1 d . . P . .
H7WA H 0.242120 0.018490 0.305540 0.174 Uiso 0.5 1 d . U P . .
H7WB H 0.197530 0.032130 0.339030 0.174 Uiso 0.5 1 d . U P . .
O11W O 0.550810 -0.028680 0.661300 0.335 Uani 1 1 d . . . . .
O10W O 0.657770 -0.002740 0.603580 0.373 Uani 1 1 d . . . . .
O14W O 0.518500 0.104100 0.574330 0.457 Uani 1 1 d . . . . .
O12W O 0.534430 0.145420 0.692220 0.354 Uani 1 1 d . . . . .
O8W O 0.4232(15) 0.0082(10) 0.5093(10) 0.192(11) Uani 0.5 1 d . . P . .
H8WA H 0.387625 -0.003850 0.482710 0.288 Uiso 0.5 1 d R U P . .
H8WB H 0.460995 -0.006700 0.533110 0.288 Uiso 0.5 1 d R U P . .
O2W O 0.460(2) 0.499(2) 0.5737(9) 0.217(17) Uani 0.3333 1 d . . P . .
H2WA H 0.487659 0.503429 0.605569 0.326 Uiso 0.3333 1 d R U P . .
H2WB H 0.471249 0.538079 0.556509 0.326 Uiso 0.3333 1 d R U P . .
O5W O 0.4715(13) 0.6026(14) 0.7322(11) 0.136(9) Uiso 0.3333 1 d . . P . .
H5WA H 0.484959 0.569691 0.757836 0.205 Uiso 0.3333 1 d R U P . .
H5WB H 0.467299 0.575911 0.703296 0.205 Uiso 0.3333 1 d R U P . .
O6W O 0.482(3) 0.722(3) 0.7149(18) 0.28(2) Uiso 0.3333 1 d . . P . .
H6WA H 0.436400 0.733173 0.693618 0.422 Uiso 0.3333 1 d R U P . .
H6WB H 0.507240 0.709873 0.692278 0.422 Uiso 0.3333 1 d R U P . .


_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 O12 2.371(3) 2_656 ?
Cd1 O5 2.355(4) 8_556 ?
Cd1 O11 2.451(4) 2_656 ?
Cd1 O7 2.327(4) 5_666 ?
Cd1 O8 2.442(4) 5_666 ?
Cd1 O4 2.229(3) . ?
Cd1 O1W 2.349(4) . ?
Cd1 H1WB 1.9819 . ?
Cd1 C22 2.755(4) 2_656 ?
Cd1 C16 2.736(4) 5_666 ?
Cd2 O10 2.304(3) 3 ?
Cd2 O3 2.208(3) . ?
Cd2 O9 2.393(4) 3 ?
Cd2 O2 2.256(4) 7_656 ?
Cd2 O6 2.252(4) 8_556 ?
Cd2 C25 2.703(4) 3 ?
O12 C22 1.265(6) . ?
O5 C13 1.236(6) . ?
O10 C25 1.249(6) . ?
O11 C22 1.236(6) . ?
O3 C7 1.261(6) . ?
O9 C25 1.262(6) . ?
O7 C16 1.249(6) . ?
O8 C16 1.236(6) . ?
N1 C9 1.457(5) . ?
N1 C1 1.373(5) . ?
N1 C18 1.447(5) . ?
O4 C7 1.224(5) . ?
O1W H1WA 1.0481 . ?
O1W H1WB 1.1894 . ?
C10 C11 1.391(5) . ?
C10 C9 1.516(5) . ?
C10 C17 1.394(6) . ?
O2 C4 1.240(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(6) . ?
O6 C13 1.258(6) . ?
C21 C20 1.391(6) . ?
C21 C22 1.502(5) . ?
C21 C23 1.402(6) . ?
C19 C26 1.393(6) . ?
C19 C20 1.393(5) . ?
C19 C18 1.521(5) . ?
C15 C14 1.392(6) . ?
C15 C17 1.387(6) . ?
C15 C16 1.502(6) . ?
C14 H14 0.9300 . ?
C14 C12 1.394(6) . ?
C26 H26 0.9300 . ?
C26 C24 1.395(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C1 1.409(5) . ?
C8 C6 1.374(6) . ?
C20 H20 0.9300 . ?
C1 C2 1.386(6) . ?
C12 C13 1.495(5) . ?
C24 C23 1.387(6) . ?
C24 C25 1.492(6) . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C3 C2 1.390(6) . ?
C3 C5 1.388(6) . ?
C3 C4 1.504(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O1 C4 1.222(7) . ?
C6 C7 1.499(6) . ?
C6 C5 1.387(6) . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
Na1 O9W 2.147(7) . ?
Na1 H9WA 2.6727 . ?
Na1 H9WB 2.1837 . ?
Na1 O13W 1.6010(17) . ?
Na1 O11W 1.9276(18) . ?
Na1 O10W 2.2301(19) . ?
Na1 O14W 2.2393(17) . ?
Na1 O12W 2.1890(19) . ?
O9W H9WA 0.8492 . ?
O9W H9WB 0.8499 . ?
O4W H4WA 0.8505 . ?
O4W H4WB 0.8495 . ?
O3W H3WA 0.8493 . ?
O3W H3WB 0.8521 . ?
O7W H7WA 1.3335 . ?
O7W H7WB 0.6543 . ?
O8W H8WA 0.8495 . ?
O8W H8WB 0.8502 . ?
O2W H2WA 0.8508 . ?
O2W H2WB 0.8496 . ?
O5W O5W 1.22(5) 2_656 ?
O5W H5WA 0.8503 . ?
O5W H5WB 0.8506 . ?
O6W O6W 1.74(9) 2_656 ?
O6W H6WA 0.9190 . ?
O6W H6WB 0.8505 . ?

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
O12 Cd1 O11 53.74(12) 2_656 2_656 ?
O12 Cd1 O8 138.90(12) 2_656 5_666 ?
O12 Cd1 H1WB 61.7 2_656 . ?
O12 Cd1 C22 27.29(13) 2_656 2_656 ?
O12 Cd1 C16 112.12(13) 2_656 5_666 ?
O5 Cd1 O12 92.00(14) 8_556 2_656 ?
O5 Cd1 O11 83.85(13) 8_556 2_656 ?
O5 Cd1 O8 90.09(14) 8_556 5_666 ?
O5 Cd1 H1WB 153.1 8_556 . ?
O5 Cd1 C22 85.24(12) 8_556 2_656 ?
O5 Cd1 C16 89.07(13) 8_556 5_666 ?
O11 Cd1 H1WB 76.2 2_656 . ?
O11 Cd1 C22 26.65(13) 2_656 2_656 ?
O11 Cd1 C16 163.72(13) 2_656 5_666 ?
O7 Cd1 O12 85.23(13) 5_666 2_656 ?
O7 Cd1 O5 87.10(15) 5_666 8_556 ?
O7 Cd1 O11 137.41(12) 5_666 2_656 ?
O7 Cd1 O8 53.89(13) 5_666 5_666 ?
O7 Cd1 O1W 86.59(18) 5_666 . ?
O7 Cd1 H1WB 95.5 5_666 . ?
O7 Cd1 C22 111.22(14) 5_666 2_656 ?
O7 Cd1 C16 27.04(14) 5_666 5_666 ?
O8 Cd1 O11 166.45(13) 5_666 2_656 ?
O8 Cd1 H1WB 113.0 5_666 . ?
O8 Cd1 C22 164.70(14) 5_666 2_656 ?
O8 Cd1 C16 26.86(13) 5_666 5_666 ?
O4 Cd1 O12 132.33(13) . 2_656 ?
O4 Cd1 O5 94.80(15) . 8_556 ?
O4 Cd1 O11 80.19(13) . 2_656 ?
O4 Cd1 O7 142.14(13) . 5_666 ?
O4 Cd1 O8 88.27(13) . 5_666 ?
O4 Cd1 O1W 88.79(18) . . ?
O4 Cd1 H1WB 99.2 . . ?
O4 Cd1 C22 106.61(14) . 2_656 ?
O4 Cd1 C16 115.10(14) . 5_666 ?
O1W Cd1 O12 89.75(15) . 2_656 ?
O1W Cd1 O5 173.30(14) . 8_556 ?
O1W Cd1 O11 102.37(15) . 2_656 ?
O1W Cd1 O8 84.35(16) . 5_666 ?
O1W Cd1 H1WB 30.4 . . ?
O1W Cd1 C22 99.17(15) . 2_656 ?
O1W Cd1 C16 84.28(16) . 5_666 ?
C22 Cd1 H1WB 68.9 2_656 . ?
C16 Cd1 H1WB 105.3 5_666 . ?
C16 Cd1 C22 138.22(14) 5_666 2_656 ?
O10 Cd2 O9 55.29(12) 3 3 ?
O10 Cd2 C25 27.45(13) 3 3 ?
O3 Cd2 O10 126.22(15) . 3 ?
O3 Cd2 O9 89.54(15) . 3 ?
O3 Cd2 O2 82.98(15) . 7_656 ?
O3 Cd2 O6 106.1(2) . 8_556 ?
O3 Cd2 C25 109.19(15) . 3 ?
O9 Cd2 C25 27.84(13) 3 3 ?
O2 Cd2 O10 133.18(15) 7_656 3 ?
O2 Cd2 O9 95.14(16) 7_656 3 ?
O2 Cd2 C25 116.19(16) 7_656 3 ?
O6 Cd2 O10 113.11(17) 8_556 3 ?
O6 Cd2 O9 164.34(19) 8_556 3 ?
O6 Cd2 O2 86.46(17) 8_556 7_656 ?
O6 Cd2 C25 139.79(18) 8_556 3 ?
C22 O12 Cd1 93.5(3) . 2_656 ?
C13 O5 Cd1 130.3(3) . 8_455 ?
C25 O10 Cd2 94.3(3) . 3_445 ?
C22 O11 Cd1 90.5(3) . 2_656 ?
C7 O3 Cd2 133.8(3) . . ?
C25 O9 Cd2 89.8(3) . 3_445 ?
C16 O7 Cd1 95.1(3) . 5_666 ?
C16 O8 Cd1 90.0(3) . 5_666 ?
C1 N1 C9 120.5(3) . . ?
C1 N1 C18 119.9(3) . . ?
C18 N1 C9 119.4(3) . . ?
C7 O4 Cd1 132.9(3) . . ?
Cd1 O1W H1WA 140.6 . . ?
Cd1 O1W H1WB 57.5 . . ?
H1WA O1W H1WB 85.0 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 C17 119.1(4) . . ?
C17 C10 C9 121.7(3) . . ?
C4 O2 Cd2 104.0(3) . 7_656 ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C13 O6 Cd2 103.5(3) . 8_455 ?
C20 C21 C22 120.9(4) . . ?
C20 C21 C23 119.7(4) . . ?
C23 C21 C22 119.4(4) . . ?
C26 C19 C18 120.3(3) . . ?
C20 C19 C26 118.9(4) . . ?
C20 C19 C18 120.7(4) . . ?
C14 C15 C16 119.6(4) . . ?
C17 C15 C14 119.6(4) . . ?
C17 C15 C16 120.8(4) . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C12 120.2(4) . . ?
C12 C14 H14 119.9 . . ?
C19 C26 H26 119.5 . . ?
C19 C26 C24 120.9(4) . . ?
C24 C26 H26 119.5 . . ?
N1 C9 C10 115.1(3) . . ?
N1 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C1 C8 H8 119.5 . . ?
C6 C8 H8 119.5 . . ?
C6 C8 C1 121.0(4) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N1 C1 C8 120.4(4) . . ?
N1 C1 C2 121.6(4) . . ?
C2 C1 C8 117.9(4) . . ?
C11 C12 C14 119.7(4) . . ?
C11 C12 C13 120.7(4) . . ?
C14 C12 C13 119.4(4) . . ?
C26 C24 C25 119.9(4) . . ?
C23 C24 C26 119.7(4) . . ?
C23 C24 C25 120.3(4) . . ?
C10 C17 H17 119.6 . . ?
C15 C17 C10 120.7(4) . . ?
C15 C17 H17 119.6 . . ?
O12 C22 Cd1 59.2(2) . 2_656 ?
O12 C22 C21 118.3(4) . . ?
O11 C22 Cd1 62.8(2) . 2_656 ?
O11 C22 O12 121.3(4) . . ?
O11 C22 C21 120.4(4) . . ?
C21 C22 Cd1 170.2(3) . 2_656 ?
C21 C23 H23 120.0 . . ?
C24 C23 C21 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
O5 C13 O6 121.4(4) . . ?
O5 C13 C12 121.7(4) . . ?
O6 C13 C12 116.9(4) . . ?
O7 C16 Cd1 57.9(2) . 5_666 ?
O7 C16 C15 118.4(4) . . ?
O8 C16 Cd1 63.2(2) . 5_666 ?
O8 C16 O7 121.0(4) . . ?
O8 C16 C15 120.6(4) . . ?
C15 C16 Cd1 175.9(3) . 5_666 ?
C2 C3 C4 120.2(4) . . ?
C5 C3 C2 120.8(4) . . ?
C5 C3 C4 118.9(4) . . ?
N1 C18 C19 113.9(3) . . ?
N1 C18 H18A 108.8 . . ?
N1 C18 H18B 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
O10 C25 Cd2 58.2(2) . 3_445 ?
O10 C25 O9 120.5(4) . . ?
O10 C25 C24 120.2(4) . . ?
O9 C25 Cd2 62.3(2) . 3_445 ?
O9 C25 C24 119.3(4) . . ?
C24 C25 Cd2 178.1(3) . 3_445 ?
C8 C6 C7 119.3(4) . . ?
C8 C6 C5 120.8(4) . . ?
C5 C6 C7 119.9(4) . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
O3 C7 C6 116.7(4) . . ?
O4 C7 O3 125.4(4) . . ?
O4 C7 C6 118.0(4) . . ?
C3 C5 H5 120.7 . . ?
C6 C5 C3 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
O2 C4 C3 117.1(5) . . ?
O1 C4 O2 121.5(5) . . ?
O1 C4 C3 121.3(5) . . ?
O9W Na1 H9WA 16.0 . . ?
O9W Na1 H9WB 22.6 . . ?
O9W Na1 O10W 90.2(2) . . ?
O9W Na1 O14W 177.6(2) . . ?
O9W Na1 O12W 94.9(2) . . ?
H9WA Na1 H9WB 31.2 . . ?
O13W Na1 O9W 97.8(3) . . ?
O13W Na1 H9WA 103.5 . . ?
O13W Na1 H9WB 114.8 . . ?
O13W Na1 O11W 155.51(12) . . ?
O13W Na1 O10W 119.74(10) . . ?
O13W Na1 O14W 80.68(7) . . ?
O13W Na1 O12W 57.14(6) . . ?
O11W Na1 O9W 85.3(2) . . ?
O11W Na1 H9WA 73.8 . . ?
O11W Na1 H9WB 75.9 . . ?
O11W Na1 O10W 84.40(7) . . ?
O11W Na1 O14W 96.84(7) . . ?
O11W Na1 O12W 98.44(8) . . ?
O10W Na1 H9WA 99.9 . . ?
O10W Na1 H9WB 69.0 . . ?
O10W Na1 O14W 88.98(7) . . ?
O14W Na1 H9WA 166.2 . . ?
O14W Na1 H9WB 157.2 . . ?
O12W Na1 H9WA 85.6 . . ?
O12W Na1 H9WB 116.4 . . ?
O12W Na1 O10W 174.33(9) . . ?
O12W Na1 O14W 85.81(6) . . ?
Na1 O9W H9WA 119.8 . . ?
Na1 O9W H9WB 81.1 . . ?
H9WA O9W H9WB 109.8 . . ?
H4WA O4W H4WB 104.4 . . ?
H3WA O3W H3WB 104.5 . . ?
H7WA O7W H7WB 77.6 . . ?
H8WA O8W H8WB 147.9 . . ?
H2WA O2W H2WB 104.5 . . ?
O5W O5W H5WA 52.6 2_656 . ?
O5W O5W H5WB 121.1 2_656 . ?
H5WA O5W H5WB 104.5 . . ?
O6W O6W H6WA 131.9 2_656 . ?
O6W O6W H6WB 123.6 2_656 . ?
H6WA O6W H6WB 104.5 . . ?

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 O12 C22 O11 -9.9(5) 2_656 . . . ?
Cd1 O12 C22 C21 169.1(3) 2_656 . . . ?
Cd1 O5 C13 O6 -97.8(6) 8_455 . . . ?
Cd1 O5 C13 C12 84.9(5) 8_455 . . . ?
Cd1 O11 C22 O12 9.6(5) 2_656 . . . ?
Cd1 O11 C22 C21 -169.4(4) 2_656 . . . ?
Cd1 O7 C16 O8 2.6(6) 5_666 . . . ?
Cd1 O7 C16 C15 -178.0(3) 5_666 . . . ?
Cd1 O8 C16 O7 -2.5(5) 5_666 . . . ?
Cd1 O8 C16 C15 178.1(4) 5_666 . . . ?
Cd1 O4 C7 O3 19.5(8) . . . . ?
Cd1 O4 C7 C6 -161.3(3) . . . . ?
Cd2 O10 C25 O9 -0.8(5) 3_445 . . . ?
Cd2 O10 C25 C24 178.9(3) 3_445 . . . ?
Cd2 O3 C7 O4 37.6(8) . . . . ?
Cd2 O3 C7 C6 -141.6(4) . . . . ?
Cd2 O9 C25 O10 0.8(5) 3_445 . . . ?
Cd2 O9 C25 C24 -178.9(3) 3_445 . . . ?
Cd2 O2 C4 C3 177.8(4) 7_656 . . . ?
Cd2 O2 C4 O1 -3.6(8) 7_656 . . . ?
Cd2 O6 C13 O5 -4.2(6) 8_455 . . . ?
Cd2 O6 C13 C12 173.2(3) 8_455 . . . ?
N1 C1 C2 C3 178.3(4) . . . . ?
C10 C11 C12 C14 -1.1(6) . . . . ?
C10 C11 C12 C13 174.0(4) . . . . ?
C11 C10 C9 N1 160.8(4) . . . . ?
C11 C10 C17 C15 -1.2(6) . . . . ?
C11 C12 C13 O5 30.2(7) . . . . ?
C11 C12 C13 O6 -147.2(5) . . . . ?
C19 C26 C24 C23 -0.7(6) . . . . ?
C19 C26 C24 C25 177.4(4) . . . . ?
C15 C14 C12 C11 -0.8(7) . . . . ?
C15 C14 C12 C13 -175.9(4) . . . . ?
C14 C15 C17 C10 -0.6(6) . . . . ?
C14 C15 C16 O7 -6.6(7) . . . . ?
C14 C15 C16 O8 172.8(5) . . . . ?
C14 C12 C13 O5 -154.7(4) . . . . ?
C14 C12 C13 O6 27.9(7) . . . . ?
C26 C19 C20 C21 1.3(6) . . . . ?
C26 C19 C18 N1 -43.7(5) . . . . ?
C26 C24 C23 C21 0.7(6) . . . . ?
C26 C24 C25 O10 167.1(4) . . . . ?
C26 C24 C25 O9 -13.1(6) . . . . ?
C9 N1 C1 C8 179.8(4) . . . . ?
C9 N1 C1 C2 0.4(6) . . . . ?
C9 N1 C18 C19 104.6(4) . . . . ?
C9 C10 C11 C12 -179.4(4) . . . . ?
C9 C10 C17 C15 -179.6(4) . . . . ?
C8 C1 C2 C3 -1.2(7) . . . . ?
C8 C6 C7 O3 -145.6(5) . . . . ?
C8 C6 C7 O4 35.1(7) . . . . ?
C8 C6 C5 C3 -0.9(7) . . . . ?
C20 C21 C22 O12 4.3(6) . . . . ?
C20 C21 C22 O11 -176.7(4) . . . . ?
C20 C21 C23 C24 0.4(6) . . . . ?
C20 C19 C26 C24 -0.3(6) . . . . ?
C20 C19 C18 N1 139.8(4) . . . . ?
C1 N1 C9 C10 -74.7(5) . . . . ?
C1 N1 C18 C19 -80.6(5) . . . . ?
C1 C8 C6 C7 -179.1(4) . . . . ?
C1 C8 C6 C5 -1.8(7) . . . . ?
C17 C10 C11 C12 2.1(6) . . . . ?
C17 C10 C9 N1 -20.8(6) . . . . ?
C17 C15 C14 C12 1.6(7) . . . . ?
C17 C15 C16 O7 171.1(5) . . . . ?
C17 C15 C16 O8 -9.5(7) . . . . ?
C22 C21 C20 C19 -179.1(4) . . . . ?
C22 C21 C23 C24 178.1(4) . . . . ?
C23 C21 C20 C19 -1.4(6) . . . . ?
C23 C21 C22 O12 -173.4(4) . . . . ?
C23 C21 C22 O11 5.6(6) . . . . ?
C23 C24 C25 O10 -14.7(6) . . . . ?
C23 C24 C25 O9 165.0(4) . . . . ?
C16 C15 C14 C12 179.4(4) . . . . ?
C16 C15 C17 C10 -178.3(4) . . . . ?
C18 N1 C9 C10 100.1(4) . . . . ?
C18 N1 C1 C8 5.1(6) . . . . ?
C18 N1 C1 C2 -174.4(4) . . . . ?
C18 C19 C26 C24 -176.8(4) . . . . ?
C18 C19 C20 C21 177.9(4) . . . . ?
C25 C24 C23 C21 -177.5(4) . . . . ?
C6 C8 C1 N1 -176.6(4) . . . . ?
C6 C8 C1 C2 2.9(6) . . . . ?
C2 C3 C5 C6 2.6(7) . . . . ?
C2 C3 C4 O2 175.3(5) . . . . ?
C2 C3 C4 O1 -3.2(9) . . . . ?
C7 C6 C5 C3 176.3(4) . . . . ?
C5 C3 C2 C1 -1.5(7) . . . . ?
C5 C3 C4 O2 -6.6(8) . . . . ?
C5 C3 C4 O1 174.9(6) . . . . ?
C5 C6 C7 O3 37.2(7) . . . . ?
C5 C6 C7 O4 -142.1(5) . . . . ?
C4 C3 C2 C1 176.5(4) . . . . ?
C4 C3 C5 C6 -175.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FCS-8
_database_code_depnum_ccdc_archive 'CCDC 2391339'
loop_
_audit_author_name
_audit_author_address
'Xiandong Zhu'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H34 Cd4 N2 O28, 12.333(H2 O), H4 O, 2(H1.667 O0.333)'
_chemical_formula_sum            'C52 H66 Cd4 N2 O42'
_chemical_formula_weight         1840.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.2245(10)
_cell_length_b                   24.9058(10)
_cell_length_c                   17.2568(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8692.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.38
_cell_measurement_theta_min      4.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38610
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         2.595
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4883
_reflns_number_total             6601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+72.7807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H12-O12
 0.87 with sigma of 0.02
 H12A-O12
 0.87 with sigma of 0.02
 O12-H12A
 0.87 with sigma of 0.02
 H12-H12A
 1.37 with sigma of 0.04
 H12A-H12
 1.47 with sigma of 0.04
 O12-H12 \\sim O12-H12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O12) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O7(0.25) H7A(0.25) H7B(0.25) O8(0.25) H8A(0.5) H8B(0.5)
 O9(0.333333) H9C(0.333333) H9D(0.333333) O10(0.333333) H10A(0.333333)
 H10B(0.333333) O7A(0.75) H7AA(0.75) H7AB(0.75) O9A(0.333333) H9AA(0.333333)
 H9AB(0.333333) O1(0.5) H1A(0.5) H1B(0.5) O12(0.166667) H12A(0.333333) H12(0.5)
 O13(0.333333) H13A(0.333333) H13B(0.333333) O1A(0.25) H1AA(0.25) H1AB(0.25)
5.a Riding coordinates:
 O7(H7A,H7B), O8(H8A,H8B), O9(H9C,H9D), O10(H10A,H10B), O7A(H7AA,H7AB),
 O9A(H9AA,H9AB), O1(H1A,H1B), O12(H12A,H12), O13(H13A,H13B), O1A(H1AA,H1AB)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C7(H7), C13(H13), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.41569(2) 0.58453(2) 0.62019(2) 0.02338(12) Uani 1 1 d . . . . .
O6 O 0.10083(15) 0.66309(11) 0.18480(18) 0.0253(6) Uani 1 1 d . . . . .
O3 O 0.41621(18) 0.46186(11) 0.24508(19) 0.0343(7) Uani 1 1 d . . . . .
O5 O 0.19332(16) 0.62384(12) 0.1489(2) 0.0322(7) Uani 1 1 d . . . . .
O1W O 0.52737(18) 0.59159(14) 0.6318(2) 0.0377(8) Uani 1 1 d . . . . .
H1WA H 0.550809 0.577687 0.588542 0.057 Uiso 1 1 d R U . . .
H1WB H 0.544869 0.570342 0.672281 0.057 Uiso 1 1 d R U . . .
N1 N 0.3742(2) 0.750000 0.250000 0.0210(9) Uani 1 2 d S T P . .
O4 O 0.4103(2) 0.50765(13) 0.13745(19) 0.0517(12) Uani 1 1 d . . . . .
O2 O 0.4025(3) 0.56121(16) 0.4959(2) 0.0543(12) Uani 1 1 d . . . . .
O11 O 0.4291(3) 0.64526(17) 0.5003(2) 0.0565(12) Uani 1 1 d . . . . .
C10 C 0.3058(3) 0.750000 0.250000 0.0203(10) Uani 1 2 d S T P . .
C5 C 0.41353(19) 0.60650(15) 0.2148(2) 0.0189(7) Uani 1 1 d . . . . .
H5 H 0.413069 0.606801 0.159800 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2701(2) 0.70724(15) 0.2166(2) 0.0220(7) Uani 1 1 d . . . . .
H11 H 0.293229 0.677958 0.193956 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1635(2) 0.66177(15) 0.1813(2) 0.0220(8) Uani 1 1 d . . . . .
C6 C 0.41499(19) 0.55764(14) 0.2541(2) 0.0197(7) Uani 1 1 d . . . . .
C4 C 0.41273(18) 0.65481(14) 0.2552(2) 0.0178(6) Uani 1 1 d . . . . .
C8 C 0.4141(2) 0.50616(16) 0.2099(2) 0.0241(8) Uani 1 1 d . . . . .
C9 C 0.41069(19) 0.70727(14) 0.2113(2) 0.0206(7) Uani 1 1 d . . . . .
H9A H 0.456618 0.719573 0.202414 0.025 Uiso 1 1 calc R U . . .
H9B H 0.390358 0.700792 0.159922 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4173(2) 0.55724(15) 0.3349(2) 0.0218(7) Uani 1 1 d . . . . .
H7 H 0.419351 0.524048 0.361961 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4164(2) 0.60521(17) 0.3760(2) 0.0232(8) Uani 1 1 d . . . . .
C13 C 0.1663(3) 0.750000 0.250000 0.0241(11) Uani 1 2 d S T P . .
H13 H 0.119344 0.749999 0.250001 0.029 Uiso 1 2 calc R U P . .
C12 C 0.2012(2) 0.70760(15) 0.2165(2) 0.0220(7) Uani 1 1 d . . . . .
C3 C 0.4146(2) 0.65398(15) 0.3362(2) 0.0211(7) Uani 1 1 d . . . . .
H3 H 0.414688 0.686785 0.364267 0.025 Uiso 1 1 calc R U . . .
C1 C 0.4157(2) 0.60437(19) 0.4630(2) 0.0312(9) Uani 1 1 d . . . . .
O7 O 0.4133(12) 0.5807(8) 0.0072(11) 0.043(5) Uani 0.25 1 d . . P A 1
H7A H 0.432461 0.601754 0.040362 0.065 Uiso 0.25 1 d R U P A 1
H7B H 0.375801 0.572334 0.028762 0.065 Uiso 0.25 1 d R U P A 1
O8 O 0.000000 0.7142(5) 0.250000 0.067(4) Uani 0.5 2 d S T P . .
H8A H 0.038930 0.697923 0.227870 0.101 Uiso 0.5 1 d R U P . .
H8B H -0.022180 0.687603 0.269610 0.101 Uiso 0.5 1 d R U P . .
O9 O 0.3264(18) 0.6581(8) 0.0331(11) 0.148(14) Uani 0.3333 1 d . . P B 1
H9C H 0.363904 0.673468 0.022187 0.222 Uiso 0.3333 1 d R U P B 1
H9D H 0.296574 0.679178 0.013247 0.222 Uiso 0.3333 1 d R U P B 1
O10 O 0.3066(8) 0.7301(6) 0.4756(10) 0.075(5) Uani 0.3333 1 d . . P . .
H10A H 0.311183 0.757069 0.506969 0.113 Uiso 0.3333 1 d R U P . .
H10B H 0.272003 0.713059 0.492709 0.113 Uiso 0.3333 1 d R U P . .
O7A O 0.3917(6) 0.5601(5) -0.0160(8) 0.120(5) Uani 0.75 1 d . . P C 2
H7AA H 0.374755 0.589442 0.002640 0.180 Uiso 0.75 1 d R U P C 2
H7AB H 0.364065 0.534952 -0.002630 0.180 Uiso 0.75 1 d R U P C 2
O9A O 0.1971(10) 0.6329(9) 0.5436(12) 0.089(6) Uani 0.3333 1 d . U P D 2
H9AA H 0.207490 0.634978 0.494781 0.133 Uiso 0.3333 1 d R U P D 2
H9AB H 0.198490 0.598758 0.554001 0.133 Uiso 0.3333 1 d R U P D 2
O1 O 0.4467(10) 0.7757(7) 0.5632(10) 0.138(6) Uani 0.5 1 d . U P E 1
H1A H 0.440506 0.743232 0.548134 0.207 Uiso 0.5 1 d R U P E 1
H1B H 0.415636 0.798402 0.540084 0.207 Uiso 0.5 1 d R U P E 1
O12 O 0.250000 0.500000 0.2803(19) 0.095(8) Uani 0.3333 2 d DS TU P F 1
H12A H 0.298950 0.522490 0.266063 0.143 Uiso 0.3333 1 d DR U P F 1
H12 H 0.227700 0.499680 0.235913 0.4(2) Uiso 0.5 1 d DR . P . .
O13 O 0.2738(11) 0.4462(16) 0.3245(14) 0.181(15) Uani 0.3333 1 d . . P G 2
H13A H 0.242902 0.421928 0.323861 0.272 Uiso 0.3333 1 d R U P G 2
H13B H 0.298862 0.441408 0.364981 0.272 Uiso 0.3333 1 d R U P G 2
O1A O 0.5224(14) 0.7679(6) 0.5957(13) 0.108(12) Uani 0.25 1 d . . P H 2
H1AA H 0.498861 0.793638 0.575553 0.162 Uiso 0.25 1 d R U P H 2
H1AB H 0.563781 0.777418 0.596533 0.162 Uiso 0.25 1 d R U P H 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 O6 2.277(3) 15_556 ?
Cd1 O3 2.446(3) 12_566 ?
Cd1 O5 2.463(3) 15_556 ?
Cd1 O1W 2.274(4) . ?
Cd1 O4 2.318(3) 12_566 ?
Cd1 O2 2.238(4) . ?
Cd1 O11 2.577(4) . ?
O6 C14 1.269(5) . ?
O3 C8 1.260(5) . ?
O5 C14 1.253(5) . ?
O1W H1WA 0.9491 . ?
O1W H1WB 0.9458 . ?
N1 C10 1.384(7) . ?
N1 C9 1.457(4) 3_565 ?
N1 C9 1.457(4) . ?
O4 C8 1.253(5) . ?
O2 C1 1.245(6) . ?
O11 C1 1.235(6) . ?
C10 C11 1.410(5) . ?
C10 C11 1.410(5) 3_565 ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C5 C4 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(6) . ?
C14 C12 1.501(5) . ?
C6 C8 1.493(5) . ?
C6 C7 1.395(5) . ?
C4 C9 1.511(5) . ?
C4 C3 1.398(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C2 1.389(6) . ?
C2 C3 1.396(5) . ?
C2 C1 1.501(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.395(5) 3_565 ?
C13 C12 1.395(5) . ?
C3 H3 0.9500 . ?
O7 H7A 0.8669 . ?
O7 H7B 0.8700 . ?
O8 O8 1.78(2) 2_565 ?
O8 H8A 0.9645 . ?
O8 H8B 0.8689 . ?
O8 H8B 0.8689 4 ?
O9 H9C 0.8695 . ?
O9 H9D 0.8703 . ?
O10 H10A 0.8683 . ?
O10 H10B 0.8698 . ?
O7A H7AA 0.8688 . ?
O7A H7AB 0.8705 . ?
O9A H9AA 0.8699 . ?
O9A H9AB 0.8695 . ?
O1 H1A 0.8593 . ?
O1 H1B 0.9331 . ?
O12 H12A 1.1636 6 ?
O12 H12A 1.1636 . ?
O12 H12 0.8886 6 ?
O12 H12 0.8885 . ?
O13 H13A 0.8700 . ?
O13 H13B 0.8706 . ?
O1A O1A 1.27(5) 2_665 ?
O1A H1AA 0.8701 . ?
O1A H1AB 0.8698 . ?

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 Cd1 O3 88.57(11) 15_556 12_566 ?
O6 Cd1 O5 55.15(10) 15_556 15_556 ?
O6 Cd1 O4 141.39(12) 15_556 12_566 ?
O6 Cd1 O11 84.51(12) 15_556 . ?
O3 Cd1 O5 90.84(12) 12_566 15_556 ?
O3 Cd1 O11 169.86(13) 12_566 . ?
O5 Cd1 O11 91.28(14) 15_556 . ?
O1W Cd1 O6 92.08(12) . 15_556 ?
O1W Cd1 O3 87.42(12) . 12_566 ?
O1W Cd1 O5 147.23(11) . 15_556 ?
O1W Cd1 O4 96.45(15) . 12_566 ?
O1W Cd1 O11 85.44(14) . . ?
O4 Cd1 O3 54.47(11) 12_566 12_566 ?
O4 Cd1 O5 109.00(15) 12_566 15_556 ?
O4 Cd1 O11 133.59(12) 12_566 . ?
O2 Cd1 O6 132.44(13) . 15_556 ?
O2 Cd1 O3 136.26(12) . 12_566 ?
O2 Cd1 O5 100.89(15) . 15_556 ?
O2 Cd1 O1W 102.87(16) . . ?
O2 Cd1 O4 81.98(13) . 12_566 ?
O2 Cd1 O11 52.81(13) . . ?
C14 O6 Cd1 95.8(2) . 15 ?
C8 O3 Cd1 89.3(2) . 12_565 ?
C14 O5 Cd1 87.6(2) . 15 ?
Cd1 O1W H1WA 113.5 . . ?
Cd1 O1W H1WB 113.2 . . ?
H1WA O1W H1WB 100.9 . . ?
C10 N1 C9 120.4(2) . 3_565 ?
C10 N1 C9 120.4(2) . . ?
C9 N1 C9 119.2(4) . 3_565 ?
C8 O4 Cd1 95.5(3) . 12_565 ?
C1 O2 Cd1 100.8(3) . . ?
C1 O11 Cd1 84.9(3) . . ?
N1 C10 C11 120.8(2) . 3_565 ?
N1 C10 C11 120.8(2) . . ?
C11 C10 C11 118.4(5) . 3_565 ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
O6 C14 Cd1 56.50(19) . 15 ?
O6 C14 C12 118.0(3) . . ?
O5 C14 Cd1 64.9(2) . 15 ?
O5 C14 O6 121.4(4) . . ?
O5 C14 C12 120.6(4) . . ?
C12 C14 Cd1 174.4(3) . 15 ?
C5 C6 C8 120.1(3) . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 C8 120.4(3) . . ?
C5 C4 C9 119.8(3) . . ?
C5 C4 C3 119.2(3) . . ?
C3 C4 C9 121.0(3) . . ?
O3 C8 Cd1 63.3(2) . 12_565 ?
O3 C8 C6 120.3(4) . . ?
O4 C8 Cd1 57.4(2) . 12_565 ?
O4 C8 O3 120.6(4) . . ?
O4 C8 C6 119.1(4) . . ?
C6 C8 Cd1 176.1(3) . 12_565 ?
N1 C9 C4 114.5(3) . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C4 C9 H9A 108.6 . . ?
C4 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C6 C7 H7 119.9 . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 H7 119.9 . . ?
C7 C2 C3 119.8(3) . . ?
C7 C2 C1 119.9(4) . . ?
C3 C2 C1 120.3(4) . . ?
C12 C13 H13 120.4 3_565 . ?
C12 C13 H13 120.4 . . ?
C12 C13 C12 119.3(5) 3_565 . ?
C11 C12 C14 120.2(3) . . ?
C11 C12 C13 120.7(4) . . ?
C13 C12 C14 119.1(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
O2 C1 C2 118.1(4) . . ?
O11 C1 O2 121.4(4) . . ?
O11 C1 C2 120.5(4) . . ?
H7A O7 H7B 104.7 . . ?
O8 O8 H8A 114.9 2_565 . ?
O8 O8 H8B 139.710(2) 2_565 4 ?
O8 O8 H8B 139.7 2_565 . ?
H8A O8 H8B 26.3 . 4 ?
H8A O8 H8B 104.8 . . ?
H8B O8 H8B 80.6 . 4 ?
H9C O9 H9D 104.7 . . ?
H10A O10 H10B 104.5 . . ?
H7AA O7A H7AB 104.7 . . ?
H9AA O9A H9AB 104.5 . . ?
H1A O1 H1B 110.1 . . ?
H12A O12 H12A 155.7 . 6 ?
H12A O12 H12 104.8 6 6 ?
H12A O12 H12 104.8 . . ?
H12A O12 H12 51.8 . 6 ?
H12 O12 H12A 51.8 . 6 ?
H12 O12 H12 61.0 . 6 ?
H13A O13 H13B 109.5 . . ?
O1A O1A H1AA 97.3 2_665 . ?
O1A O1A H1AB 151.1 2_665 . ?
H1AA O1A H1AB 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 O6 C14 O5 -0.1(4) 15 . . . ?
Cd1 O6 C14 C12 179.1(3) 15 . . . ?
Cd1 O3 C8 O4 2.8(5) 12_565 . . . ?
Cd1 O3 C8 C6 -178.3(4) 12_565 . . . ?
Cd1 O5 C14 O6 0.1(4) 15 . . . ?
Cd1 O5 C14 C12 -179.0(3) 15 . . . ?
Cd1 O4 C8 O3 -3.0(5) 12_565 . . . ?
Cd1 O4 C8 C6 178.2(3) 12_565 . . . ?
Cd1 O2 C1 O11 -2.2(6) . . . . ?
Cd1 O2 C1 C2 176.5(3) . . . . ?
Cd1 O11 C1 O2 1.9(5) . . . . ?
Cd1 O11 C1 C2 -176.8(4) . . . . ?
O6 C14 C12 C11 177.8(4) . . . . ?
O6 C14 C12 C13 -1.2(5) . . . . ?
O5 C14 C12 C11 -3.0(6) . . . . ?
O5 C14 C12 C13 177.9(3) . . . . ?
N1 C10 C11 C12 -179.7(3) . . . . ?
C10 N1 C9 C4 -76.5(3) . . . . ?
C10 C11 C12 C14 -179.6(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C5 C6 C8 O3 179.2(4) . . . . ?
C5 C6 C8 O4 -1.9(6) . . . . ?
C5 C6 C7 C2 1.5(6) . . . . ?
C5 C4 C9 N1 146.9(4) . . . . ?
C5 C4 C3 C2 -0.8(6) . . . . ?
C11 C10 C11 C12 0.3(3) 3_565 . . . ?
C6 C5 C4 C9 -179.6(4) . . . . ?
C6 C5 C4 C3 1.2(6) . . . . ?
C6 C7 C2 C3 -1.2(6) . . . . ?
C6 C7 C2 C1 177.2(4) . . . . ?
C4 C5 C6 C8 178.5(4) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C8 C6 C7 C2 -178.5(4) . . . . ?
C9 N1 C10 C11 -176.3(3) . . . 3_565 ?
C9 N1 C10 C11 3.7(3) . . . . ?
C9 N1 C10 C11 -176.3(3) 3_565 . . . ?
C9 N1 C10 C11 3.7(3) 3_565 . . 3_565 ?
C9 N1 C9 C4 103.5(3) 3_565 . . . ?
C9 C4 C3 C2 179.9(4) . . . . ?
C7 C6 C8 O3 -0.8(6) . . . . ?
C7 C6 C8 O4 178.1(4) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
C7 C2 C1 O2 -14.3(7) . . . . ?
C7 C2 C1 O11 164.5(5) . . . . ?
C12 C13 C12 C11 0.3(3) 3_565 . . . ?
C12 C13 C12 C14 179.3(4) 3_565 . . . ?
C3 C4 C9 N1 -33.9(5) . . . . ?
C3 C2 C1 O2 164.1(5) . . . . ?
C3 C2 C1 O11 -17.1(7) . . . . ?
C1 C2 C3 C4 -177.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
