#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:34:20 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250602.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7250602
loop_
_publ_author_name
'Xu, Ning'
'Zhou, Yulong'
'Shen, Yexin'
'Li, Rui'
'Zhang, Qinghua'
'Zhu, Xiandong'
_publ_section_title
;
 Structurally controllable Cd(ii)-based luminescent metal--organic
 frameworks for efficient detection of antibiotics in water
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5204
_journal_page_last               5212
_journal_paper_doi               10.1039/D5CE00250H
_journal_volume                  27
_journal_year                    2025
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-16 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.339(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.813(6)
_cell_length_b                   17.151(5)
_cell_length_c                   25.366(8)
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.497
_cell_measurement_theta_min      2.405
_cell_volume                     7930(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.159
_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_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
_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_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0517
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8059
_reflns_number_total             9123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00250h2.cif
_cod_data_source_block           FCS-7
_cod_depositor_comments
'Adding full bibliography for 7250602--7250603.cif.'
_cod_database_code               7250602
_shelx_shelxl_version_number     2018/3
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . .
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'
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_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_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) . . . . ?
