#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324918.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_4324918
loop_
_publ_author_name
'Raquel Ferreirós-Martínez'
'David Esteban-Gómez'
'Éva Tóth'
'Andrés de Blas'
'Carlos Platas-Iglesias'
'Teresa Rodríguez-Blas'
_publ_contact_author_address
;
Departamento de Quimica Fundamental
Facultade de Ciencias
Universidade da Coruna
Campus da Zapateira s/n
15071 A Coruna
Spain
;
_publ_contact_author_email       ucambv@udc.es
_publ_contact_author_fax         '+ 34 981 167065'
_publ_contact_author_name        'De Blas, Andres'
_publ_contact_author_phone       '+ 34 981 167000'
_publ_section_title
;
 Macrocyclic Receptor Showing Extremely High Sr(II)/Ca(II) and
 Pb(II)/Ca(II) Selectivities with Potential Application in Chelation
 Treatment of Metal Intoxication
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3772
_journal_page_last               3784
_journal_paper_doi               10.1021/ic200182e
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C26 H35 Cd Cl N4 O8), 4(C3 H8 O), 5(H2 O)'
_chemical_formula_sum            'C64 H112 Cd2 Cl2 N8 O25'
_chemical_formula_weight         1689.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-01-21T10:04:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.066(2)
_cell_angle_beta                 108.711(2)
_cell_angle_gamma                94.059(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8366(4)
_cell_length_b                   12.0850(4)
_cell_length_c                   14.9182(5)
_cell_measurement_reflns_used    4932
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.7661
_cell_measurement_theta_min      2.5464
_cell_measurement_wavelength     0.71073
_cell_volume                     1971.59(12)
_computing_cell_refinement
'SAINT V7.12A (Bruker Nonius 2004) in Apex2 suite'
_computing_data_collection       'Apex2  V.1.0-27 (Bruker Nonius, 2005)'
_computing_data_reduction
'SAINT and XPREP Version 6.14 COPYRIGHT(c) 2003 Bruker-AXS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF08 (Beurskens et al, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       'omega and  phi rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35152
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+0.7913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                7241
_reflns_number_total             9782
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic200182e_si_002_3.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        1971.58(11)
_cod_database_code               4324918
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.00516(2) 0.21124(2) 0.31192(2) 0.01888(9) Uani 1 1 d .
C1 C 0.0263(3) 0.2359(3) 0.5383(3) 0.0220(8) Uani 1 1 d .
C2 C -0.0741(3) 0.1378(3) 0.4838(3) 0.0198(8) Uani 1 1 d .
C3 C -0.1324(3) 0.0783(3) 0.5308(3) 0.0229(8) Uani 1 1 d .
H3 H -0.1122 0.0981 0.5991 0.028 Uiso 1 1 calc R
C4 C -0.2210(3) -0.0110(3) 0.4760(3) 0.0283(9) Uani 1 1 d .
H4 H -0.2608 -0.055 0.5067 0.034 Uiso 1 1 calc R
C5 C -0.2514(3) -0.0360(3) 0.3763(3) 0.0241(8) Uani 1 1 d .
H5 H -0.3115 -0.0976 0.338 0.029 Uiso 1 1 calc R
C6 C -0.1927(3) 0.0305(3) 0.3335(3) 0.0199(8) Uani 1 1 d .
C7 C -0.2266(3) 0.0183(3) 0.2256(3) 0.0224(8) Uani 1 1 d .
H7A H -0.2706 -0.0585 0.1929 0.027 Uiso 1 1 calc R
H7B H -0.2809 0.0743 0.2042 0.027 Uiso 1 1 calc R
C8 C -0.1538(3) 0.0616(3) 0.0995(3) 0.0214(8) Uani 1 1 d .
H8A H -0.2081 0.1206 0.0956 0.026 Uiso 1 1 calc R
H8B H -0.1987 -0.0075 0.0512 0.026 Uiso 1 1 calc R
C9 C -0.0458(4) 0.1025(3) 0.0748(3) 0.0249(8) Uani 1 1 d .
H9A H 0.016 0.0511 0.0902 0.03 Uiso 1 1 calc R
H9B H -0.0703 0.102 0.0047 0.03 Uiso 1 1 calc R
C10 C 0.1138(3) 0.2531(3) 0.1173(3) 0.0256(9) Uani 1 1 d .
H10A H 0.1699 0.1968 0.1332 0.031 Uiso 1 1 calc R
H10B H 0.1502 0.3254 0.1644 0.031 Uiso 1 1 calc R
C11 C -0.0511(3) -0.0617(3) 0.2083(3) 0.0216(8) Uani 1 1 d .
H11A H -0.0403 -0.0767 0.2735 0.026 Uiso 1 1 calc R
H11B H 0.03 -0.0383 0.2067 0.026 Uiso 1 1 calc R
C12 C -0.1028(4) -0.1736(3) 0.1351(3) 0.0233(8) Uani 1 1 d .
H12A H -0.0618 -0.2359 0.1605 0.028 Uiso 1 1 calc R
H12B H -0.1897 -0.191 0.1243 0.028 Uiso 1 1 calc R
C13 C -0.1016(4) -0.2713(3) -0.0177(3) 0.0254(9) Uani 1 1 d .
H13A H -0.1747 -0.3187 -0.0201 0.03 Uiso 1 1 calc R
H13B H -0.0316 -0.3116 0.0062 0.03 Uiso 1 1 calc R
C14 C -0.1459(4) 0.3781(3) 0.2098(3) 0.0285(9) Uani 1 1 d .
C15 C -0.0213(3) 0.4432(3) 0.2405(3) 0.0247(8) Uani 1 1 d .
C16 C -0.0009(4) 0.5294(3) 0.1941(3) 0.0343(10) Uani 1 1 d .
H16 H -0.0646 0.5467 0.143 0.041 Uiso 1 1 calc R
C17 C 0.1123(4) 0.5890(4) 0.2233(3) 0.0364(10) Uani 1 1 d .
H17 H 0.1291 0.6456 0.1908 0.044 Uiso 1 1 calc R
C18 C 0.2017(4) 0.5652(3) 0.3009(3) 0.0288(9) Uani 1 1 d .
H18 H 0.2797 0.608 0.3245 0.035 Uiso 1 1 calc R
C19 C 0.1757(3) 0.4774(3) 0.3439(3) 0.0215(8) Uani 1 1 d .
C20 C 0.2727(3) 0.4469(3) 0.4245(3) 0.0203(8) Uani 1 1 d .
H20A H 0.3474 0.4997 0.4395 0.024 Uiso 1 1 calc R
H20B H 0.289 0.3694 0.4027 0.024 Uiso 1 1 calc R
C21 C 0.1868(3) 0.5539(3) 0.5460(3) 0.0253(8) Uani 1 1 d .
H21A H 0.1449 0.5365 0.5906 0.03 Uiso 1 1 calc R
H21B H 0.1255 0.5686 0.4878 0.03 Uiso 1 1 calc R
C22 C 0.2754(4) 0.6604(3) 0.5947(3) 0.0262(9) Uani 1 1 d .
H22A H 0.2333 0.7238 0.6131 0.031 Uiso 1 1 calc R
H22B H 0.3371 0.6484 0.6539 0.031 Uiso 1 1 calc R
C23 C 0.4294(3) 0.7731(3) 0.5694(3) 0.0272(9) Uani 1 1 d .
H23A H 0.4866 0.7558 0.6284 0.033 Uiso 1 1 calc R
H23B H 0.4013 0.8462 0.5875 0.033 Uiso 1 1 calc R
C24 C 0.4897(4) 0.7806(3) 0.4964(3) 0.0271(9) Uani 1 1 d .
H24A H 0.4315 0.7945 0.4362 0.033 Uiso 1 1 calc R
H24B H 0.5568 0.8439 0.5219 0.033 Uiso 1 1 calc R
C25 C 0.3490(3) 0.4337(3) 0.5982(3) 0.0251(8) Uani 1 1 d .
H25A H 0.4165 0.4937 0.6097 0.03 Uiso 1 1 calc R
H25B H 0.3277 0.4421 0.6578 0.03 Uiso 1 1 calc R
C26 C 0.3902(3) 0.3200(3) 0.5796(3) 0.0246(8) Uani 1 1 d .
H26A H 0.4348 0.3 0.6418 0.03 Uiso 1 1 calc R
H26B H 0.3197 0.2611 0.545 0.03 Uiso 1 1 calc R
N1 N -0.1038(3) 0.1145(2) 0.3875(2) 0.0183(6) Uani 1 1 d .
N2 N -0.1195(3) 0.0358(2) 0.1972(2) 0.0192(6) Uani 1 1 d .
N3 N 0.0652(3) 0.4152(2) 0.3121(2) 0.0199(6) Uani 1 1 d .
N4 N 0.2420(3) 0.4513(3) 0.5162(2) 0.0193(7) Uani 1 1 d .
O1 O 0.0645(2) 0.2884(2) 0.48447(19) 0.0264(6) Uani 1 1 d .
O2 O 0.0607(2) 0.2563(2) 0.6268(2) 0.0315(7) Uani 1 1 d .
O3 O 0.0029(2) 0.2146(2) 0.1291(2) 0.0244(6) Uani 1 1 d .
O4 O -0.0860(3) -0.1651(2) 0.0460(2) 0.0281(6) Uani 1 1 d .
O5 O -0.1588(2) 0.2926(2) 0.2452(2) 0.0240(6) Uani 1 1 d .
O6 O -0.2290(3) 0.4148(3) 0.1528(3) 0.0528(10) Uani 1 1 d .
O7 O 0.3301(2) 0.6855(2) 0.5274(2) 0.0245(6) Uani 1 1 d .
O8 O 0.4660(2) 0.3243(2) 0.5229(2) 0.0240(6) Uani 1 1 d .
Cl1 Cl 0.20419(8) 0.14949(8) 0.32939(7) 0.0237(2) Uani 1 1 d .
H4N H 0.181(4) 0.393(4) 0.501(3) 0.028 Uiso 1 1 d .
C1S C 0.5215(6) 0.2494(7) 0.1238(5) 0.077(2) Uani 1 1 d .
H1S H 0.5857 0.2408 0.184 0.092 Uiso 1 1 calc R
C2S C 0.4656(7) 0.3560(8) 0.1437(7) 0.115(3) Uani 1 1 d .
H21S H 0.529 0.4213 0.1718 0.173 Uiso 1 1 calc R
H22S H 0.4229 0.3479 0.1891 0.173 Uiso 1 1 calc R
H23S H 0.4088 0.3677 0.0829 0.173 Uiso 1 1 calc R
C3S C 0.4283(8) 0.1385(8) 0.0804(8) 0.148(5) Uani 1 1 d .
H31S H 0.4707 0.0734 0.0692 0.222 Uiso 1 1 calc R
H32S H 0.3694 0.1457 0.0189 0.222 Uiso 1 1 calc R
H33S H 0.3867 0.127 0.1259 0.222 Uiso 1 1 calc R
O5S O 0.5717(4) 0.2579(5) 0.0495(3) 0.0903(16) Uani 1 1 d .
H5S H 0.6191 0.3187 0.0655 0.135 Uiso 1 1 calc R
C4S C 0.3275(5) 0.8610(5) 0.2418(4) 0.0502(13) Uani 1 1 d .
H4S H 0.2745 0.8615 0.2822 0.06 Uiso 1 1 calc R
C5S C 0.4247(5) 0.9525(5) 0.2879(5) 0.0600(15) Uani 1 1 d .
H51S H 0.47 0.9425 0.3529 0.09 Uiso 1 1 calc R
H52S H 0.3921 1.0248 0.2925 0.09 Uiso 1 1 calc R
H53S H 0.4783 0.9527 0.2496 0.09 Uiso 1 1 calc R
C6S C 0.2546(6) 0.8692(5) 0.1449(5) 0.0697(18) Uani 1 1 d .
H61S H 0.19 0.8049 0.1175 0.105 Uiso 1 1 calc R
H62S H 0.305 0.8681 0.104 0.105 Uiso 1 1 calc R
H63S H 0.2194 0.9402 0.1477 0.105 Uiso 1 1 calc R
O6S O 0.3734(4) 0.7509(3) 0.2340(3) 0.0730(13) Uani 1 1 d D
H6S H 0.3154 0.6987 0.2068 0.11 Uiso 1 1 calc RD
O1W O -0.2657(3) -0.3621(3) 0.2231(2) 0.0382(7) Uani 1 1 d D
H81S H -0.254(4) -0.415(3) 0.190(3) 0.046 Uiso 1 1 d D
H82S H -0.323 -0.3232 0.1975 0.046 Uiso 1 1 d D
O3W O 0.5529(4) 0.7661(4) 0.1517(3) 0.0659(11) Uani 1 1 d D
H83S H 0.512(4) 0.738(5) 0.0917(17) 0.079 Uiso 1 1 d D
H84S H 0.492(3) 0.785(4) 0.175(3) 0.079 Uiso 1 1 d D
O2W O 0.2343(14) 0.5653(9) 0.0502(9) 0.142(5) Uani 0.5 1 d PD
H86S H 0.310(3) 0.566(4) 0.083(2) 0.214 Uiso 0.5 1 d PD
H85S H 0.2255 0.6367 0.0495 0.214 Uiso 0.5 1 d PD
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O5 Cd1 N1 89.4(1) . . yes
O5 Cd1 O1 104.62(9) . . yes
N1 Cd1 O1 67.21(9) . . yes
O5 Cd1 Cl1 155.97(7) . . yes
N1 Cd1 Cl1 113.33(8) . . yes
O1 Cd1 Cl1 91.90(7) . . yes
O5 Cd1 N2 83.1(1) . . yes
N1 Cd1 N2 69.8(1) . . yes
O1 Cd1 N2 136.08(9) . . yes
Cl1 Cd1 N2 97.19(7) . . yes
O5 Cd1 N3 69.52(9) . . yes
N1 Cd1 N3 136.2(1) . . yes
O1 Cd1 N3 81.17(9) . . yes
Cl1 Cd1 N3 96.57(7) . . yes
N2 Cd1 N3 139.4(1) . . yes
O5 Cd1 O3 75.09(9) . . yes
N1 Cd1 O3 138.38(9) . . yes
O1 Cd1 O3 153.76(8) . . yes
Cl1 Cd1 O3 82.36(6) . . yes
N2 Cd1 O3 70.16(8) . . yes
N3 Cd1 O3 74.14(9) . . yes
O2 C1 O1 127.3(3) . . ?
O2 C1 C2 118.1(3) . . ?
O1 C1 C2 114.6(3) . . ?
N1 C2 C3 122.1(3) . . ?
N1 C2 C1 116.0(3) . . ?
C3 C2 C1 122.0(3) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 120.9(3) . . ?
N1 C6 C7 115.7(3) . . ?
C5 C6 C7 123.3(3) . . ?
N2 C7 C6 111.4(3) . . ?
N2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108 . . ?
N2 C8 C9 112.4(3) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O3 C9 C8 109.5(3) . . ?
O3 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
O3 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O3 C10 C13 114.8(3) . 2 ?
O3 C10 H10A 108.6 . . ?
C13 C10 H10A 108.6 2 . ?
O3 C10 H10B 108.6 . . ?
C13 C10 H10B 108.6 2 . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C12 118.4(3) . . ?
N2 C11 H11A 107.7 . . ?
C12 C11 H11A 107.7 . . ?
N2 C11 H11B 107.7 . . ?
C12 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
O4 C12 C11 109.6(3) . . ?
O4 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O4 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
O4 C13 C10 109.6(3) . 2 ?
O4 C13 H13A 109.7 . . ?
C10 C13 H13A 109.7 2 . ?
O4 C13 H13B 109.7 . . ?
C10 C13 H13B 109.7 2 . ?
H13A C13 H13B 108.2 . . ?
O6 C14 O5 124.8(4) . . ?
O6 C14 C15 117.1(4) . . ?
O5 C14 C15 118.1(4) . . ?
N3 C15 C16 122.7(4) . . ?
N3 C15 C14 117.7(3) . . ?
C16 C15 C14 119.6(4) . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N3 C19 C18 121.8(4) . . ?
N3 C19 C20 118.4(3) . . ?
C18 C19 C20 119.7(3) . . ?
C19 C20 N4 113.6(3) . . ?
C19 C20 H20A 108.8 . . ?
N4 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
N4 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N4 C21 C22 114.6(3) . . ?
N4 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
N4 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
O7 C22 C21 107.2(3) . . ?
O7 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
O7 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
O7 C23 C24 107.9(3) . . ?
O7 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O7 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O8 C24 C23 107.7(3) 2_666 . ?
O8 C24 H24A 110.2 2_666 . ?
C23 C24 H24A 110.2 . . ?
O8 C24 H24B 110.2 2_666 . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C26 C25 N4 113.6(3) . . ?
C26 C25 H25A 108.8 . . ?
N4 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
N4 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O8 C26 C25 109.1(3) . . ?
O8 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O8 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C2 N1 C6 120.0(3) . . ?
C2 N1 Cd1 120.7(2) . . ?
C6 N1 Cd1 119.2(2) . . ?
C7 N2 C8 110.5(3) . . ?
C7 N2 C11 110.1(3) . . ?
C8 N2 C11 114.2(3) . . ?
C7 N2 Cd1 105.4(2) . . ?
C8 N2 Cd1 106.4(2) . . ?
C11 N2 Cd1 109.8(2) . . ?
C15 N3 C19 118.2(3) . . ?
C15 N3 Cd1 106.8(2) . . ?
C19 N3 Cd1 130.2(2) . . ?
C21 N4 C25 111.7(3) . . ?
C21 N4 C20 115.5(3) . . ?
C25 N4 C20 110.9(3) . . ?
C21 N4 H4N 103(3) . . ?
C25 N4 H4N 110(3) . . ?
C20 N4 H4N 106(3) . . ?
C1 O1 Cd1 120.4(2) . . ?
C9 O3 C10 112.1(3) . . ?
C9 O3 Cd1 105.2(2) . . ?
C10 O3 Cd1 117.9(2) . . ?
C13 O4 C12 113.7(3) . . ?
C14 O5 Cd1 118.7(2) . . ?
C23 O7 C22 112.8(3) . . ?
C26 O8 C24 112.3(3) . 2_666 ?
O5S C1S C2S 108.4(7) . . ?
O5S C1S C3S 103.6(7) . . ?
C2S C1S C3S 114.0(6) . . ?
O5S C1S H1S 110.2 . . ?
C2S C1S H1S 110.2 . . ?
C3S C1S H1S 110.2 . . ?
C1S C2S H21S 109.5 . . ?
C1S C2S H22S 109.5 . . ?
H21S C2S H22S 109.5 . . ?
C1S C2S H23S 109.5 . . ?
H21S C2S H23S 109.5 . . ?
H22S C2S H23S 109.5 . . ?
C1S C3S H31S 109.5 . . ?
C1S C3S H32S 109.5 . . ?
H31S C3S H32S 109.5 . . ?
C1S C3S H33S 109.5 . . ?
H31S C3S H33S 109.5 . . ?
H32S C3S H33S 109.5 . . ?
C1S O5S H5S 109.5 . . ?
C5S C4S C6S 113.4(5) . . ?
C5S C4S O6S 110.9(4) . . ?
C6S C4S O6S 107.2(5) . . ?
C5S C4S H4S 108.4 . . ?
C6S C4S H4S 108.4 . . ?
O6S C4S H4S 108.4 . . ?
C4S C5S H51S 109.5 . . ?
C4S C5S H52S 109.5 . . ?
H51S C5S H52S 109.5 . . ?
C4S C5S H53S 109.5 . . ?
H51S C5S H53S 109.5 . . ?
H52S C5S H53S 109.5 . . ?
C4S C6S H61S 109.5 . . ?
C4S C6S H62S 109.5 . . ?
H61S C6S H62S 109.5 . . ?
C4S C6S H63S 109.5 . . ?
H61S C6S H63S 109.5 . . ?
H62S C6S H63S 109.5 . . ?
C4S O6S H6S 109.5 . . ?
H81S O1W H82S 119 . . ?
H83S O3W H84S 101(3) . . ?
H86S O2W H85S 105(3) . . ?
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 O5 2.258(3) . yes
Cd1 N1 2.342(3) . yes
Cd1 O1 2.429(3) . yes
Cd1 Cl1 2.4695(9) . yes
Cd1 N2 2.503(3) . yes
Cd1 N3 2.516(3) . yes
Cd1 O3 2.727(3) . yes
C1 O2 1.224(5) . ?
C1 O1 1.274(4) . ?
C1 C2 1.524(5) . ?
C2 N1 1.335(5) . ?
C2 C3 1.380(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.95 . ?
C4 C5 1.385(6) . ?
C4 H4 0.95 . ?
C5 C6 1.387(5) . ?
C5 H5 0.95 . ?
C6 N1 1.344(4) . ?
C6 C7 1.505(5) . ?
C7 N2 1.473(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N2 1.477(5) . ?
C8 C9 1.513(5) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 O3 1.424(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 O3 1.435(4) . ?
C10 C13 1.503(5) 2 ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 N2 1.479(5) . ?
C11 C12 1.527(5) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 O4 1.424(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 O4 1.418(4) . ?
C13 C10 1.503(5) 2 ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 O6 1.243(5) . ?
C14 O5 1.260(5) . ?
C14 C15 1.511(5) . ?
C15 N3 1.333(5) . ?
C15 C16 1.396(6) . ?
C16 C17 1.373(6) . ?
C16 H16 0.95 . ?
C17 C18 1.384(6) . ?
C17 H17 0.95 . ?
C18 C19 1.397(5) . ?
C18 H18 0.95 . ?
C19 N3 1.356(4) . ?
C19 C20 1.493(5) . ?
C20 N4 1.517(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 N4 1.507(5) . ?
C21 C22 1.508(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 O7 1.420(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 O7 1.419(4) . ?
C23 C24 1.492(5) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 O8 1.425(4) 2_666 ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.501(5) . ?
C25 N4 1.510(5) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 O8 1.421(4) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
N4 H4N 0.92(4) . ?
O8 C24 1.425(4) 2_666 ?
C1S O5S 1.431(7) . ?
C1S C2S 1.516(10) . ?
C1S C3S 1.569(10) . ?
C1S H1S 1 . ?
C2S H21S 0.98 . ?
C2S H22S 0.98 . ?
C2S H23S 0.98 . ?
C3S H31S 0.98 . ?
C3S H32S 0.98 . ?
C3S H33S 0.98 . ?
O5S H5S 0.84 . ?
C4S C5S 1.437(7) . ?
C4S C6S 1.451(8) . ?
C4S O6S 1.472(7) . ?
C4S H4S 1 . ?
C5S H51S 0.98 . ?
C5S H52S 0.98 . ?
C5S H53S 0.98 . ?
C6S H61S 0.98 . ?
C6S H62S 0.98 . ?
C6S H63S 0.98 . ?
O6S H6S 0.84 . ?
O1W H81S 0.779(17) . ?
O1W H82S 0.88 . ?
O3W H83S 0.863(19) . ?
O3W H84S 0.915(17) . ?
O2W H86S 0.87(2) . ?
O2W H85S 0.878(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4N O1 0.92(4) 1.73(4) 2.639(4) 175(4) .
O6S H6S O2W 0.84 2.45 3.113(13) 136.5 .
O5S H5S O6 0.84 1.99 2.748(5) 150 1_655
O1W H82S O3W 0.88 1.90 2.779(5) 175.6(3) 1_445
O1W H81S O6 0.779(17) 2.11(2) 2.833(5) 155(5) 1_545
O3W H83S O5S 0.863(19) 2.03(3) 2.839(7) 155(6) 2_665
O3W H84S O6S 0.915(17) 1.942(17) 2.784(6) 152(4) .
O2W H86S O6S 0.87(2) 2.75(2) 3.113(13) 106.7(16) .
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_4
O2 C1 C2 N1 -176.3(3) . .
O1 C1 C2 N1 4.2(5) . .
O2 C1 C2 C3 5.1(5) . .
O1 C1 C2 C3 -174.5(3) . .
N1 C2 C3 C4 2.6(6) . .
C1 C2 C3 C4 -178.8(3) . .
C2 C3 C4 C5 -2.0(6) . .
C3 C4 C5 C6 -0.7(6) . .
C4 C5 C6 N1 3.1(6) . .
C4 C5 C6 C7 -173.9(4) . .
N1 C6 C7 N2 39.9(4) . .
C5 C6 C7 N2 -143.0(3) . .
N2 C8 C9 O3 -72.3(4) . .
N2 C11 C12 O4 75.2(4) . .
O6 C14 C15 N3 170.3(4) . .
O5 C14 C15 N3 -8.1(6) . .
O6 C14 C15 C16 -9.5(6) . .
O5 C14 C15 C16 172.1(4) . .
N3 C15 C16 C17 -0.5(6) . .
C14 C15 C16 C17 179.3(4) . .
C15 C16 C17 C18 -2.9(7) . .
C16 C17 C18 C19 3.3(6) . .
C17 C18 C19 N3 -0.3(6) . .
C17 C18 C19 C20 177.1(4) . .
N3 C19 C20 N4 -58.5(4) . .
C18 C19 C20 N4 124.0(4) . .
N4 C21 C22 O7 60.8(4) . .
O7 C23 C24 O8 -63.0(4) . 2_666
N4 C25 C26 O8 82.8(4) . .
C3 C2 N1 C6 -0.4(5) . .
C1 C2 N1 C6 -179.0(3) . .
C3 C2 N1 Cd1 -176.5(3) . .
C1 C2 N1 Cd1 4.8(4) . .
C5 C6 N1 C2 -2.5(5) . .
C7 C6 N1 C2 174.7(3) . .
C5 C6 N1 Cd1 173.7(3) . .
C7 C6 N1 Cd1 -9.1(4) . .
O5 Cd1 N1 C2 -113.4(3) . .
O1 Cd1 N1 C2 -7.3(3) . .
Cl1 Cd1 N1 C2 74.6(3) . .
N2 Cd1 N1 C2 163.8(3) . .
N3 Cd1 N1 C2 -54.5(3) . .
O3 Cd1 N1 C2 -179.9(2) . .
O5 Cd1 N1 C6 70.4(3) . .
O1 Cd1 N1 C6 176.6(3) . .
Cl1 Cd1 N1 C6 -101.6(2) . .
N2 Cd1 N1 C6 -12.4(2) . .
N3 Cd1 N1 C6 129.3(2) . .
O3 Cd1 N1 C6 3.9(3) . .
C6 C7 N2 C8 -161.1(3) . .
C6 C7 N2 C11 71.8(4) . .
C6 C7 N2 Cd1 -46.5(3) . .
C9 C8 N2 C7 168.9(3) . .
C9 C8 N2 C11 -66.4(4) . .
C9 C8 N2 Cd1 54.9(3) . .
C12 C11 N2 C7 73.3(4) . .
C12 C11 N2 C8 -51.7(4) . .
C12 C11 N2 Cd1 -171.1(2) . .
O5 Cd1 N2 C7 -61.2(2) . .
N1 Cd1 N2 C7 30.7(2) . .
O1 Cd1 N2 C7 42.7(3) . .
Cl1 Cd1 N2 C7 143.0(2) . .
N3 Cd1 N2 C7 -108.1(2) . .
O3 Cd1 N2 C7 -137.9(2) . .
O5 Cd1 N2 C8 56.1(2) . .
N1 Cd1 N2 C8 148.1(2) . .
O1 Cd1 N2 C8 160.02(19) . .
Cl1 Cd1 N2 C8 -99.7(2) . .
N3 Cd1 N2 C8 9.3(3) . .
O3 Cd1 N2 C8 -20.5(2) . .
O5 Cd1 N2 C11 -179.8(2) . .
N1 Cd1 N2 C11 -87.8(2) . .
O1 Cd1 N2 C11 -75.9(2) . .
Cl1 Cd1 N2 C11 24.4(2) . .
N3 Cd1 N2 C11 133.4(2) . .
O3 Cd1 N2 C11 103.6(2) . .
C16 C15 N3 C19 3.5(6) . .
C14 C15 N3 C19 -176.3(3) . .
C16 C15 N3 Cd1 -154.4(3) . .
C14 C15 N3 Cd1 25.8(4) . .
C18 C19 N3 C15 -3.1(5) . .
C20 C19 N3 C15 179.5(3) . .
C18 C19 N3 Cd1 148.8(3) . .
C20 C19 N3 Cd1 -28.5(5) . .
O5 Cd1 N3 C15 -24.9(2) . .
N1 Cd1 N3 C15 -91.0(3) . .
O1 Cd1 N3 C15 -134.2(2) . .
Cl1 Cd1 N3 C15 134.9(2) . .
N2 Cd1 N3 C15 25.7(3) . .
O3 Cd1 N3 C15 54.7(2) . .
O5 Cd1 N3 C19 -179.2(3) . .
N1 Cd1 N3 C19 114.7(3) . .
O1 Cd1 N3 C19 71.5(3) . .
Cl1 Cd1 N3 C19 -19.5(3) . .
N2 Cd1 N3 C19 -128.6(3) . .
O3 Cd1 N3 C19 -99.6(3) . .
C22 C21 N4 C25 49.9(4) . .
C22 C21 N4 C20 -78.1(4) . .
C26 C25 N4 C21 167.3(3) . .
C26 C25 N4 C20 -62.3(4) . .
C19 C20 N4 C21 -44.8(4) . .
C19 C20 N4 C25 -173.1(3) . .
O2 C1 O1 Cd1 169.5(3) . .
C2 C1 O1 Cd1 -11.0(4) . .
O5 Cd1 O1 C1 93.0(3) . .
N1 Cd1 O1 C1 10.0(3) . .
Cl1 Cd1 O1 C1 -104.6(3) . .
N2 Cd1 O1 C1 -2.2(3) . .
N3 Cd1 O1 C1 159.0(3) . .
O3 Cd1 O1 C1 178.9(2) . .
C8 C9 O3 C10 173.2(3) . .
C8 C9 O3 Cd1 43.9(3) . .
C13 C10 O3 C9 67.6(4) 2 .
C13 C10 O3 Cd1 -170.2(2) 2 .
O5 Cd1 O3 C9 -100.6(2) . .
N1 Cd1 O3 C9 -29.0(3) . .
O1 Cd1 O3 C9 166.5(2) . .
Cl1 Cd1 O3 C9 87.8(2) . .
N2 Cd1 O3 C9 -12.7(2) . .
N3 Cd1 O3 C9 -173.1(2) . .
O5 Cd1 O3 C10 133.7(2) . .
N1 Cd1 O3 C10 -154.7(2) . .
O1 Cd1 O3 C10 40.7(3) . .
Cl1 Cd1 O3 C10 -37.9(2) . .
N2 Cd1 O3 C10 -138.5(3) . .
N3 Cd1 O3 C10 61.2(2) . .
C10 C13 O4 C12 165.6(3) 2 .
C11 C12 O4 C13 164.5(3) . .
O6 C14 O5 Cd1 162.9(4) . .
C15 C14 O5 Cd1 -18.8(5) . .
N1 Cd1 O5 C14 164.3(3) . .
O1 Cd1 O5 C14 98.0(3) . .
Cl1 Cd1 O5 C14 -33.9(4) . .
N2 Cd1 O5 C14 -126.0(3) . .
N3 Cd1 O5 C14 23.5(3) . .
O3 Cd1 O5 C14 -54.8(3) . .
C24 C23 O7 C22 172.1(3) . .
C21 C22 O7 C23 -170.3(3) . .
C25 C26 O8 C24 179.1(3) . 2_666
