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#$Date: 2025-03-04 07:02:18 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718205.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_7718205
loop_
_publ_author_name
'Saha, Koushik'
'Dutta, Basudeb'
'Das, Pubali'
'Chandra, Angeera'
'Samanta, Arnab'
'Jana, Sudeep Ranjan'
'Naskar, Sudip'
'Saha, Rajat'
'Ray, Partha Pratim'
'Sinha, Chittaranjan'
_publ_section_title
;
 Structure-directing effect of terephthalate in bridging Zn(II)- and
 Cd(II)-based coordination polymers towards application in the detection
 of trace quantities of Pd²⁺ in aqueous media and their
 electrical conductivities.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3346
_journal_page_last               3361
_journal_paper_doi               10.1039/d4dt03075c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C65 H46 Cd N6 O5'
_chemical_formula_sum            'C65 H46 Cd N6 O5'
_chemical_formula_weight         1103.48
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-03 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.276(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.680(7)
_cell_length_b                   12.2062(18)
_cell_length_c                   21.552(3)
_cell_measurement_reflns_used    29565
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.658
_cell_measurement_theta_min      1.751
_cell_volume                     10072(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29565
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        20.658
_diffrn_reflns_theta_max         20.658
_diffrn_reflns_theta_min         1.751
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.961
_exptl_transmission_factor_min   0.931
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1096P)²+412.0388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4114
_reflns_number_total             5056
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03075c2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718205
_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.
;
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 0.500000 0.63305(9) 0.750000 0.0222(4) Uani 1 2 d S T P . .
Cd2 Cd 0.500000 0.13241(9) 0.750000 0.0216(4) Uani 1 2 d S T P . .
C1 C 0.5065(3) 0.0605(11) 0.8747(6) 0.030(3) Uani 1 1 d . . . . .
C2 C 0.5031(3) 0.0287(9) 0.9398(6) 0.025(3) Uani 1 1 d . U . . .
C3 C 0.4985(2) 0.1163(8) 0.9834(5) 0.013(2) Uani 1 1 d . U . . .
H3 H 0.498726 0.190428 0.973503 0.016 Uiso 1 1 calc R U . . .
C4 C 0.5062(4) -0.0795(10) 0.9609(7) 0.042(4) Uani 1 1 d . . . . .
H4 H 0.511974 -0.131056 0.935148 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5045(3) 0.5640(11) 0.6338(6) 0.027(3) Uani 1 1 d . . . . .
C6 C 0.5023(3) 0.5286(9) 0.5647(5) 0.023(3) Uani 1 1 d . U . . .
C7 C 0.5003(3) 0.6163(8) 0.5144(5) 0.018(3) Uani 1 1 d . U . . .
H7 H 0.500716 0.690491 0.524447 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4977(3) 0.5792(10) 0.4530(6) 0.040(3) Uani 1 1 d . U . . .
H8 H 0.495752 0.631484 0.420306 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4256(3) 0.0365(12) 0.7431(7) 0.044(4) Uani 1 1 d . . . . .
H9 H 0.440543 -0.018623 0.768192 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3912(4) 0.0273(12) 0.7284(8) 0.058(4) Uani 1 1 d . . . . .
H10 H 0.383034 -0.035092 0.742251 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3677(4) 0.1070(12) 0.6935(8) 0.050(4) Uani 1 1 d . . . . .
C12 C 0.3819(3) 0.1949(11) 0.6711(7) 0.048(4) Uani 1 1 d . . . . .
H12 H 0.367587 0.250564 0.645223 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4172(4) 0.1973(11) 0.6881(7) 0.044(4) Uani 1 1 d . . . . .
H13 H 0.426343 0.257021 0.673819 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3308(4) 0.0934(14) 0.6774(9) 0.065(5) Uani 1 1 d . . . . .
H14 H 0.323591 0.033373 0.695221 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2724(4) 0.1412(12) 0.6264(9) 0.056(4) Uani 1 1 d . . . . .
C16 C 0.2579(4) 0.0536(14) 0.6482(8) 0.065(5) Uani 1 1 d . . . . .
H16 H 0.272981 0.001283 0.675870 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2231(4) 0.0400(12) 0.6315(8) 0.060(4) Uani 1 1 d . . . . .
H17 H 0.214959 -0.017516 0.649524 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1998(4) 0.1148(14) 0.5865(9) 0.067(5) Uani 1 1 d . . . . .
C19 C 0.1613(4) 0.1223(12) 0.5583(8) 0.061(5) Uani 1 1 d . U . . .
C20 C 0.1365(5) 0.0522(15) 0.5668(9) 0.074(5) Uani 1 1 d . U . . .
H20 H 0.143699 -0.010764 0.592972 0.089 Uiso 1 1 calc R U . . .
C21 C 0.1011(5) 0.0781(15) 0.5356(9) 0.076(5) Uani 1 1 d . U . . .
H21 H 0.084732 0.032716 0.542095 0.091 Uiso 1 1 calc R U . . .
C22 C 0.0895(5) 0.1719(15) 0.4945(8) 0.070(5) Uani 1 1 d . . . . .
H22 H 0.065816 0.185809 0.471325 0.084 Uiso 1 1 calc R U . . .
C23 C 0.1142(5) 0.2427(14) 0.4892(7) 0.065(5) Uani 1 1 d . . . . .
H23 H 0.107279 0.308021 0.465430 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1507(4) 0.2150(13) 0.5208(7) 0.064(5) Uani 1 1 d . . . . .
C25 C 0.1826(4) 0.2746(12) 0.5179(8) 0.059(4) Uani 1 1 d . . . . .
H25A H 0.184015 0.349342 0.534045 0.071 Uiso 1 1 calc R U . . .
H25B H 0.181882 0.275077 0.472411 0.071 Uiso 1 1 calc R U . . .
C26 C 0.2131(5) 0.2048(12) 0.5656(7) 0.060(5) Uani 1 1 d . . . . .
C27 C 0.2493(4) 0.2171(13) 0.5845(8) 0.058(4) Uani 1 1 d . . . . .
H27 H 0.257725 0.276718 0.568709 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4248(3) 0.5369(12) 0.6489(6) 0.042(4) Uani 1 1 d . . . . .
H28 H 0.439667 0.483980 0.643858 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3891(4) 0.5243(13) 0.6148(8) 0.060(4) Uani 1 1 d . . . . .
H29 H 0.380155 0.462956 0.587857 0.073 Uiso 1 1 calc R U . . .
C30 C 0.3671(4) 0.6018(13) 0.6207(8) 0.054(4) Uani 1 1 d . . . . .
C31 C 0.3805(3) 0.6912(12) 0.6602(7) 0.050(4) Uani 1 1 d . . . . .
H31 H 0.366032 0.745900 0.664818 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4167(4) 0.6974(11) 0.6935(7) 0.047(4) Uani 1 1 d . . . . .
H32 H 0.426161 0.758126 0.720671 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3284(5) 0.5870(15) 0.5864(10) 0.082(6) Uani 1 1 d . . . . .
H33 H 0.319660 0.529305 0.556295 0.098 Uiso 1 1 calc R U . . .
C34 C 0.2706(4) 0.6377(13) 0.5677(8) 0.062(5) Uani 1 1 d . . . . .
C35 C 0.2551(4) 0.5481(13) 0.5251(9) 0.072(5) Uani 1 1 d . . . . .
H35 H 0.268911 0.494991 0.516865 0.086 Uiso 1 1 calc R U . . .
C36 C 0.2189(4) 0.5400(13) 0.4955(8) 0.059(4) Uani 1 1 d . . . . .
H36 H 0.208674 0.483786 0.464884 0.071 Uiso 1 1 calc R U . . .
C37 C 0.1972(4) 0.6150(12) 0.5108(8) 0.056(4) Uani 1 1 d . . . . .
C38 C 0.1591(4) 0.6268(11) 0.4894(7) 0.053(4) Uani 1 1 d . . . . .
C39 C 0.1313(4) 0.5627(14) 0.4468(9) 0.071(5) Uani 1 1 d . . . . .
H39 H 0.135816 0.499567 0.427556 0.085 Uiso 1 1 calc R U . . .
C40 C 0.0982(5) 0.5913(17) 0.4335(9) 0.081(6) Uani 1 1 d . . . . .
H40 H 0.080194 0.545874 0.406302 0.098 Uiso 1 1 calc R U . . .
C41 C 0.0898(5) 0.6879(17) 0.4593(10) 0.081(6) Uani 1 1 d . . . . .
H41 H 0.066815 0.710110 0.448097 0.097 Uiso 1 1 calc R U . . .
C42 C 0.1189(5) 0.7496(16) 0.5041(10) 0.079(5) Uani 1 1 d . U . . .
H42 H 0.114658 0.811283 0.525039 0.094 Uiso 1 1 calc R U . . .
C43 C 0.1526(5) 0.7212(15) 0.5171(9) 0.070(5) Uani 1 1 d . U . . .
C44 C 0.1861(4) 0.7743(14) 0.5614(9) 0.071(5) Uani 1 1 d . . . . .
H44A H 0.188375 0.777653 0.607864 0.085 Uiso 1 1 calc R U . . .
H44B H 0.187931 0.847796 0.545876 0.085 Uiso 1 1 calc R U . . .
C45 C 0.2135(4) 0.6985(13) 0.5540(9) 0.061(5) Uani 1 1 d . . . . .
C46 C 0.2503(4) 0.7107(15) 0.5828(10) 0.080(6) Uani 1 1 d . . . . .
H46 H 0.260475 0.768620 0.611920 0.096 Uiso 1 1 calc R U . . .
C47 C 0.4002(6) 0.257(2) 0.8492(12) 0.106(7) Uani 1 1 d . U . . .
H47 H 0.408388 0.198297 0.879090 0.127 Uiso 1 1 calc R U . . .
C48 C 0.3648(5) 0.2708(17) 0.8168(10) 0.083(6) Uani 1 1 d . U . . .
H48 H 0.349319 0.218606 0.820350 0.100 Uiso 1 1 calc R U . . .
C49 C 0.3524(6) 0.3660(18) 0.7780(12) 0.098(7) Uani 1 1 d . U . . .
C50 C 0.3755(6) 0.4318(17) 0.7656(12) 0.098(7) Uani 1 1 d . . . . .
H50 H 0.367842 0.488371 0.734253 0.118 Uiso 1 1 calc R U . . .
C51 C 0.4103(6) 0.4126(19) 0.8004(13) 0.110(8) Uani 1 1 d . . . . .
H51 H 0.426175 0.463575 0.797222 0.132 Uiso 1 1 calc R U . . .
C52 C 0.3144(6) 0.3849(15) 0.7439(14) 0.104(8) Uani 1 1 d . . . . .
H52 H 0.305942 0.436699 0.709624 0.124 Uiso 1 1 calc R U . . .
C53 C 0.2575(4) 0.3575(17) 0.7304(10) 0.075(6) Uani 1 1 d . . . . .
C54 C 0.2436(5) 0.4503(13) 0.6902(8) 0.062(4) Uani 1 1 d . . . . .
H54 H 0.257785 0.497847 0.678611 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2083(6) 0.4681(14) 0.6687(9) 0.077(5) Uani 1 1 d . . . . .
H55 H 0.198766 0.533681 0.647454 0.093 Uiso 1 1 calc R U . . .
C56 C 0.1870(5) 0.3901(12) 0.6782(8) 0.058(4) Uani 1 1 d . . . . .
C57 C 0.1496(5) 0.3871(14) 0.6567(10) 0.069(5) Uani 1 1 d . . . . .
C58 C 0.1241(6) 0.4529(14) 0.6144(9) 0.076(5) Uani 1 1 d . . . . .
H58 H 0.129206 0.513673 0.593928 0.091 Uiso 1 1 calc R U . . .
C59 C 0.0892(5) 0.4246(16) 0.6029(10) 0.080(5) Uani 1 1 d . . . . .
H59 H 0.071291 0.471554 0.577250 0.096 Uiso 1 1 calc R U . . .
C60 C 0.0810(5) 0.3318(14) 0.6277(10) 0.077(5) Uani 1 1 d . . . . .
H60 H 0.057657 0.313795 0.616539 0.092 Uiso 1 1 calc R U . . .
C61 C 0.1072(5) 0.2634(13) 0.6699(8) 0.062(4) Uani 1 1 d . . . . .
H61 H 0.101681 0.201060 0.688604 0.075 Uiso 1 1 calc R U . . .
C62 C 0.1420(5) 0.2902(13) 0.6838(9) 0.065(5) Uani 1 1 d . . . . .
C63 C 0.1744(4) 0.2272(13) 0.7247(10) 0.071(5) Uani 1 1 d . . . . .
H63A H 0.177216 0.220109 0.771458 0.085 Uiso 1 1 calc R U . . .
H63B H 0.174367 0.154942 0.705958 0.085 Uiso 1 1 calc R U . . .
C64 C 0.2016(5) 0.2986(14) 0.7181(10) 0.072(5) Uani 1 1 d . . . . .
C65 C 0.2372(4) 0.2832(14) 0.7438(8) 0.063(4) Uani 1 1 d . . . . .
H65 H 0.247126 0.222132 0.770140 0.075 Uiso 1 1 calc R U . . .
N1 N 0.4390(3) 0.1208(8) 0.7233(5) 0.034(3) Uani 1 1 d . . . . .
N2 N 0.3082(3) 0.1585(11) 0.6408(7) 0.061(4) Uani 1 1 d . . . . .
N3 N 0.4386(3) 0.6222(8) 0.6886(5) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.3073(3) 0.6510(10) 0.5973(7) 0.061(4) Uani 1 1 d . . . . .
N5 N 0.4231(5) 0.3216(18) 0.8399(11) 0.115(6) Uani 1 1 d . . . . .
N6 N 0.2938(4) 0.3332(14) 0.7604(8) 0.086(5) Uani 1 1 d . . . . .
O1 O 0.5087(2) 0.1606(8) 0.8647(4) 0.046(2) Uani 1 1 d . . . . .
O2 O 0.5058(2) -0.0111(7) 0.8337(4) 0.034(2) Uani 1 1 d . . . . .
O3 O 0.5034(2) 0.4930(6) 0.6741(4) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.5069(3) 0.6640(7) 0.6462(4) 0.043(2) Uani 1 1 d . . . . .
O1W O 0.500000 0.3189(10) 0.750000 0.056(4) Uani 1 2 d S TU P . .
O2W O 0.500000 0.8180(10) 0.750000 0.060(4) Uani 1 2 d S TU 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'
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'
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
O2W Cd1 N3 93.2(3) . 2_656 ?
O2W Cd1 N3 93.2(3) . . ?
N3 Cd1 N3 173.6(5) 2_656 . ?
O2W Cd1 O4 80.9(2) . . ?
N3 Cd1 O4 91.6(3) 2_656 . ?
N3 Cd1 O4 89.4(3) . . ?
O2W Cd1 O4 80.9(2) . 2_656 ?
N3 Cd1 O4 89.4(3) 2_656 2_656 ?
N3 Cd1 O4 91.6(3) . 2_656 ?
O4 Cd1 O4 161.8(4) . 2_656 ?
O2W Cd1 O3 135.19(19) . . ?
N3 Cd1 O3 89.9(3) 2_656 . ?
N3 Cd1 O3 85.6(3) . . ?
O4 Cd1 O3 54.3(3) . . ?
O4 Cd1 O3 143.8(3) 2_656 . ?
O2W Cd1 O3 135.19(19) . 2_656 ?
N3 Cd1 O3 85.6(3) 2_656 2_656 ?
N3 Cd1 O3 89.9(3) . 2_656 ?
O4 Cd1 O3 143.8(3) . 2_656 ?
O4 Cd1 O3 54.3(3) 2_656 2_656 ?
O3 Cd1 O3 89.6(4) . 2_656 ?
O2W Cd1 C5 108.1(3) . . ?
N3 Cd1 C5 92.5(3) 2_656 . ?
N3 Cd1 C5 85.5(4) . . ?
O4 Cd1 C5 27.3(3) . . ?
O4 Cd1 C5 170.7(4) 2_656 . ?
O3 Cd1 C5 27.1(3) . . ?
O3 Cd1 C5 116.7(4) 2_656 . ?
O2W Cd1 C5 108.1(3) . 2_656 ?
N3 Cd1 C5 85.5(4) 2_656 2_656 ?
N3 Cd1 C5 92.5(4) . 2_656 ?
O4 Cd1 C5 170.7(4) . 2_656 ?
O4 Cd1 C5 27.3(3) 2_656 2_656 ?
O3 Cd1 C5 116.7(4) . 2_656 ?
O3 Cd1 C5 27.1(3) 2_656 2_656 ?
C5 Cd1 C5 143.9(6) . 2_656 ?
O1W Cd2 O1 81.7(2) . 2_656 ?
O1W Cd2 O1 81.7(2) . . ?
O1 Cd2 O1 163.4(5) 2_656 . ?
O1W Cd2 N1 93.4(3) . 2_656 ?
O1 Cd2 N1 88.2(3) 2_656 2_656 ?
O1 Cd2 N1 92.8(3) . 2_656 ?
O1W Cd2 N1 93.4(3) . . ?
O1 Cd2 N1 92.8(3) 2_656 . ?
O1 Cd2 N1 88.2(3) . . ?
N1 Cd2 N1 173.2(5) 2_656 . ?
O1W Cd2 O2 135.48(19) . . ?
O1 Cd2 O2 142.8(3) 2_656 . ?
O1 Cd2 O2 53.8(3) . . ?
N1 Cd2 O2 89.7(3) 2_656 . ?
N1 Cd2 O2 85.4(3) . . ?
O1W Cd2 O2 135.48(19) . 2_656 ?
O1 Cd2 O2 53.8(3) 2_656 2_656 ?
O1 Cd2 O2 142.8(3) . 2_656 ?
N1 Cd2 O2 85.4(3) 2_656 2_656 ?
N1 Cd2 O2 89.7(3) . 2_656 ?
O2 Cd2 O2 89.0(4) . 2_656 ?
O1W Cd2 C1 108.7(3) . . ?
O1 Cd2 C1 169.3(4) 2_656 . ?
O1 Cd2 C1 27.1(3) . . ?
N1 Cd2 C1 93.6(3) 2_656 . ?
N1 Cd2 C1 84.2(3) . . ?
O2 Cd2 C1 26.8(3) . . ?
O2 Cd2 C1 115.8(4) 2_656 . ?
O1W Cd2 C1 108.7(3) . 2_656 ?
O1 Cd2 C1 27.1(3) 2_656 2_656 ?
O1 Cd2 C1 169.3(4) . 2_656 ?
N1 Cd2 C1 84.2(3) 2_656 2_656 ?
N1 Cd2 C1 93.6(3) . 2_656 ?
O2 Cd2 C1 115.8(4) . 2_656 ?
O2 Cd2 C1 26.8(3) 2_656 2_656 ?
C1 Cd2 C1 142.6(6) . 2_656 ?
O2 C1 O1 123.4(11) . . ?
O2 C1 C2 119.8(11) . . ?
O1 C1 C2 116.7(12) . . ?
O2 C1 Cd2 63.8(6) . . ?
O1 C1 Cd2 60.2(6) . . ?
C2 C1 Cd2 169.3(8) . . ?
C4 C2 C3 119.9(10) . . ?
C4 C2 C1 121.1(11) . . ?
C3 C2 C1 118.9(10) . . ?
C4 C3 C2 114.7(9) 5_657 . ?
C4 C3 H3 122.6 5_657 . ?
C2 C3 H3 122.6 . . ?
C3 C4 C2 125.0(11) 5_657 . ?
C3 C4 H4 117.5 5_657 . ?
C2 C4 H4 117.5 . . ?
O3 C5 O4 123.8(10) . . ?
O3 C5 C6 118.9(11) . . ?
O4 C5 C6 117.2(11) . . ?
O3 C5 Cd1 62.4(6) . . ?
O4 C5 Cd1 61.8(6) . . ?
C6 C5 Cd1 173.0(8) . . ?
C8 C6 C7 119.4(10) 5_666 . ?
C8 C6 C5 122.6(10) 5_666 . ?
C7 C6 C5 118.0(10) . . ?
C8 C7 C6 115.1(10) . . ?
C8 C7 H7 122.4 . . ?
C6 C7 H7 122.4 . . ?
C7 C8 C6 125.5(11) . 5_666 ?
C7 C8 H8 117.3 . . ?
C6 C8 H8 117.3 5_666 . ?
N1 C9 C10 122.3(12) . . ?
N1 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 122.3(13) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 115.0(12) . . ?
C10 C11 C14 120.7(14) . . ?
C12 C11 C14 124.0(14) . . ?
C13 C12 C11 118.7(13) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N1 C13 C12 124.3(12) . . ?
N1 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
N2 C14 C11 122.9(15) . . ?
N2 C14 H14 118.5 . . ?
C11 C14 H14 118.5 . . ?
C27 C15 C16 116.7(13) . . ?
C27 C15 N2 116.4(13) . . ?
C16 C15 N2 126.9(14) . . ?
C17 C16 C15 124.3(15) . . ?
C17 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C16 C17 C18 118.5(16) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C26 C18 C17 119.0(15) . . ?
C26 C18 C19 109.1(15) . . ?
C17 C18 C19 131.8(18) . . ?
C24 C19 C20 120.1(16) . . ?
C24 C19 C18 109.9(16) . . ?
C20 C19 C18 130.0(16) . . ?
C21 C20 C19 119.4(17) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.3(18) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 118.6(17) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.8(16) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.7(17) . . ?
C19 C24 C25 109.6(14) . . ?
C23 C24 C25 129.7(14) . . ?
C24 C25 C26 102.3(12) . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C26 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C18 C26 C27 120.8(15) . . ?
C18 C26 C25 108.9(14) . . ?
C27 C26 C25 130.1(15) . . ?
C15 C27 C26 120.5(14) . . ?
C15 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N3 C28 C29 122.0(13) . . ?
N3 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 119.8(14) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.5(13) . . ?
C29 C30 C33 120.4(14) . . ?
C31 C30 C33 120.1(15) . . ?
C30 C31 C32 117.3(13) . . ?
C30 C31 H31 121.4 . . ?
C32 C31 H31 121.4 . . ?
N3 C32 C31 124.0(12) . . ?
N3 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
N4 C33 C30 121.8(17) . . ?
N4 C33 H33 119.1 . . ?
C30 C33 H33 119.1 . . ?
C46 C34 C35 119.9(15) . . ?
C46 C34 N4 118.9(15) . . ?
C35 C34 N4 121.1(16) . . ?
C36 C35 C34 119.2(16) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 121.6(15) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C45 C37 C36 116.7(14) . . ?
C45 C37 C38 109.0(13) . . ?
C36 C37 C38 134.3(14) . . ?
C43 C38 C39 119.9(16) . . ?
C43 C38 C37 108.7(13) . . ?
C39 C38 C37 131.4(16) . . ?
C40 C39 C38 120.8(17) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 122.0(17) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C42 115.6(17) . . ?
C40 C41 H41 122.2 . . ?
C42 C41 H41 122.2 . . ?
C43 C42 C41 122.3(18) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C38 119.3(17) . . ?
C42 C43 C44 130.5(18) . . ?
C38 C43 C44 110.2(15) . . ?
C43 C44 C45 102.8(13) . . ?
C43 C44 H44A 111.2 . . ?
C45 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C45 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
C37 C45 C46 122.6(14) . . ?
C37 C45 C44 109.3(13) . . ?
C46 C45 C44 128.1(14) . . ?
C34 C46 C45 119.8(17) . . ?
C34 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
N5 C47 C48 123(2) . . ?
N5 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C49 118(2) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C50 C49 C48 119(2) . . ?
C50 C49 C52 121(2) . . ?
C48 C49 C52 119.6(19) . . ?
C49 C50 C51 118(2) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C50 C51 N5 123.2(19) . . ?
C50 C51 H51 118.4 . . ?
N5 C51 H51 118.4 . . ?
N6 C52 C49 121(2) . . ?
N6 C52 H52 119.6 . . ?
C49 C52 H52 119.6 . . ?
C65 C53 C54 122.4(15) . . ?
C65 C53 N6 114.1(17) . . ?
C54 C53 N6 123.5(17) . . ?
C55 C54 C53 117.4(15) . . ?
C55 C54 H54 121.3 . . ?
C53 C54 H54 121.3 . . ?
C56 C55 C54 120.6(16) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C64 119.9(17) . . ?
C55 C56 C57 130.6(16) . . ?
C64 C56 C57 109.4(15) . . ?
C58 C57 C62 121.9(17) . . ?
C58 C57 C56 131.6(18) . . ?
C62 C57 C56 106.3(17) . . ?
C57 C58 C59 116.8(17) . . ?
C57 C58 H58 121.6 . . ?
C59 C58 H58 121.6 . . ?
C60 C59 C58 122.5(18) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
C59 C60 C61 120.3(19) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C62 118.6(17) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C61 C62 C57 119.5(16) . . ?
C61 C62 C63 128.4(16) . . ?
C57 C62 C63 112.1(15) . . ?
C64 C63 C62 100.8(14) . . ?
C64 C63 H63A 111.6 . . ?
C62 C63 H63A 111.6 . . ?
C64 C63 H63B 111.6 . . ?
C62 C63 H63B 111.6 . . ?
H63A C63 H63B 109.4 . . ?
C65 C64 C56 119.7(16) . . ?
C65 C64 C63 128.7(17) . . ?
C56 C64 C63 111.5(16) . . ?
C53 C65 C64 119.3(17) . . ?
C53 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C13 N1 C9 117.3(11) . . ?
C13 N1 Cd2 121.7(8) . . ?
C9 N1 Cd2 121.0(8) . . ?
C14 N2 C15 120.7(14) . . ?
C28 N3 C32 117.5(11) . . ?
C28 N3 Cd1 119.9(8) . . ?
C32 N3 Cd1 122.7(9) . . ?
C33 N4 C34 123.6(15) . . ?
C47 N5 C51 117(2) . . ?
C52 N6 C53 120.1(19) . . ?
C1 O1 Cd2 92.7(8) . . ?
C1 O2 Cd2 89.3(7) . . ?
C5 O3 Cd1 90.5(7) . . ?
C5 O4 Cd1 90.9(7) . . ?
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 O2W 2.257(12) . ?
Cd1 N3 2.377(10) 2_656 ?
Cd1 N3 2.377(10) . ?
Cd1 O4 2.396(8) . ?
Cd1 O4 2.396(8) 2_656 ?
Cd1 O3 2.409(8) . ?
Cd1 O3 2.409(8) 2_656 ?
Cd1 C5 2.719(11) . ?
Cd1 C5 2.719(11) 2_656 ?
Cd2 O1W 2.277(12) . ?
Cd2 O1 2.378(8) 2_656 ?
Cd2 O1 2.378(8) . ?
Cd2 N1 2.381(10) 2_656 ?
Cd2 N1 2.381(10) . ?
Cd2 O2 2.457(8) . ?
Cd2 O2 2.457(8) 2_656 ?
Cd2 C1 2.738(12) . ?
Cd2 C1 2.738(12) 2_656 ?
C1 O2 1.235(15) . ?
C1 O1 1.250(15) . ?
C1 C2 1.514(16) . ?
C2 C4 1.387(17) . ?
C2 C3 1.486(15) . ?
C3 C4 1.367(16) 5_657 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 O3 1.240(14) . ?
C5 O4 1.245(15) . ?
C5 C6 1.518(16) . ?
C6 C8 1.370(17) 5_666 ?
C6 C7 1.501(15) . ?
C7 C8 1.362(16) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N1 1.319(16) . ?
C9 C10 1.347(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.37(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(2) . ?
C11 C14 1.44(2) . ?
C12 C13 1.370(18) . ?
C12 H12 0.9300 . ?
C13 N1 1.314(16) . ?
C13 H13 0.9300 . ?
C14 N2 1.246(19) . ?
C14 H14 0.9300 . ?
C15 C27 1.38(2) . ?
C15 C16 1.40(2) . ?
C15 N2 1.417(19) . ?
C16 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.40(2) . ?
C17 H17 0.9300 . ?
C18 C26 1.38(2) . ?
C18 C19 1.48(2) . ?
C19 C24 1.36(2) . ?
C19 C20 1.41(2) . ?
C20 C21 1.40(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.41(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.38(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.44(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.54(2) . ?
C25 C26 1.54(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.40(2) . ?
C27 H27 0.9300 . ?
C28 N3 1.325(16) . ?
C28 C29 1.386(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.36(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.36(2) . ?
C30 C33 1.49(2) . ?
C31 C32 1.396(19) . ?
C31 H31 0.9300 . ?
C32 N3 1.325(16) . ?
C32 H32 0.9300 . ?
C33 N4 1.26(2) . ?
C33 H33 0.9300 . ?
C34 C46 1.35(2) . ?
C34 C35 1.41(2) . ?
C34 N4 1.418(19) . ?
C35 C36 1.39(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.41(2) . ?
C36 H36 0.9300 . ?
C37 C45 1.37(2) . ?
C37 C38 1.47(2) . ?
C38 C43 1.37(2) . ?
C38 C39 1.40(2) . ?
C39 C40 1.34(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.41(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.43(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.36(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.49(2) . ?
C44 C45 1.53(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.41(2) . ?
C46 H46 0.9300 . ?
C47 N5 1.31(3) . ?
C47 C48 1.37(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.41(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.36(3) . ?
C49 C52 1.48(3) . ?
C50 C51 1.36(3) . ?
C50 H50 0.9300 . ?
C51 N5 1.37(3) . ?
C51 H51 0.9300 . ?
C52 N6 1.22(2) . ?
C52 H52 0.9300 . ?
C53 C65 1.35(2) . ?
C53 C54 1.40(2) . ?
C53 N6 1.42(2) . ?
C54 C55 1.37(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.37(2) . ?
C55 H55 0.9300 . ?
C56 C64 1.39(2) . ?
C56 C57 1.44(2) . ?
C57 C58 1.36(2) . ?
C57 C62 1.41(2) . ?
C58 C59 1.42(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.35(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.39(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.40(2) . ?
C61 H61 0.9300 . ?
C62 C63 1.50(2) . ?
C63 C64 1.48(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.38(2) . ?
C65 H65 0.9300 . ?
