#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:01:51 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704423.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_7704423
loop_
_publ_author_name
'Li, Peng'
'Guo, Meng-Yue'
'Gao, Lu-Lu'
'Yin, Xue-Mei'
'Yang, Shuai-Liang'
'Bu, Ran'
'Gao, En-Qing'
_publ_section_title
;
 Photoresponsivity and antibiotic sensing properties of an entangled
 tris(pyridinium)-based metal-organic framework.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7488
_journal_page_last               7495
_journal_paper_doi               10.1039/d0dt00397b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C47 H31 Cd2 Cl N4 O13'
_chemical_formula_weight         1120.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-11-12 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8438(2)
_cell_length_b                   18.8552(3)
_cell_length_c                   28.4652(5)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      4.50
_cell_volume                     5275.41(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SAINT'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39445
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         2.812
_exptl_absorpt_coefficient_mu    7.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       acicular
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.92
_exptl_transmission_factor_min   0.65
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0891P)²+46.0059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7815
_reflns_number_total             8949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00397b2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7704423.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704423
_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.
;
_shelx_estimated_absorpt_t_min   0.45754
_shelx_estimated_absorpt_t_max   1.00000
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.68670(6) 1.19359(3) 0.41887(2) 0.0441(2) Uani 1 1 d D . . . .
Cd2 Cd 0.56825(6) 1.18732(3) 0.08039(2) 0.0450(2) Uani 1 1 d . . . . .
O1 O 0.5475(7) 1.1054(4) 0.4431(4) 0.095(3) Uani 1 1 d . . . . .
O3 O -0.1701(9) 1.0945(6) 0.4292(5) 0.135(5) Uani 1 1 d D . . . .
O2 O 0.444(4) 1.195(2) 0.4128(12) 0.039(3) Uani 0.43(4) 1 d . . P A 1
O4 O -0.0699(10) 1.1776(6) 0.3967(4) 0.068(3) Uani 0.716(11) 1 d D . P B 1
O5 O 0.4238(17) 1.1006(9) 0.0900(7) 0.076(5) Uani 0.716(11) 1 d . . P B 1
Cl1 Cl 0.5556(5) 1.2524(3) 0.00512(19) 0.0782(16) Uani 0.716(11) 1 d . . P B 1
O2' O 0.420(3) 1.2005(14) 0.4261(10) 0.039(3) Uani 0.57(4) 1 d . . P A 2
O4' O -0.075(2) 1.1890(10) 0.4403(9) 0.068(3) Uani 0.284(11) 1 d D . P B 2
O5' O 0.402(5) 1.095(3) 0.072(2) 0.076(5) Uani 0.284(11) 1 d . . P B 2
Cl1' Cl 0.558(3) 1.2825(13) 0.0255(9) 0.142(8) Uani 0.284(11) 1 d . . P B 2
O6 O 0.2999(7) 1.1914(3) 0.0697(3) 0.069(2) Uani 1 1 d . . . . .
O7 O -0.2898(10) 1.0566(9) 0.0847(6) 0.194(8) Uani 1 1 d . . . . .
O8 O -0.2070(9) 1.1601(7) 0.0818(4) 0.106(4) Uani 1 1 d . . . . .
O9 O 0.7168(8) 0.2958(3) 0.3747(2) 0.0620(18) Uani 1 1 d . . . . .
O10 O 0.6431(6) 0.2021(3) 0.3359(2) 0.0487(14) Uani 1 1 d . . . . .
O11 O 0.5769(7) 0.2110(5) 0.1612(3) 0.071(2) Uani 1 1 d . . . . .
O12 O 0.6614(14) 0.2951(5) 0.1224(3) 0.115(4) Uani 1 1 d . . . . .
O13 O 0.6667(10) 1.2605(4) 0.4872(3) 0.081(2) Uani 1 1 d D . . . .
H13C H 0.632(12) 1.302(3) 0.4849(14) 0.121 Uiso 1 1 d D U . . .
H13B H 0.732(8) 1.263(5) 0.509(3) 0.121 Uiso 1 1 d D U . . .
N1 N 0.2533(8) 0.8655(4) 0.4214(3) 0.0485(18) Uani 1 1 d . . . . .
N2 N 0.4574(9) 0.7145(4) 0.2125(3) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.8078(8) 0.5232(4) 0.2501(3) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.1687(9) 0.8540(4) 0.0905(3) 0.055(2) Uani 1 1 d . . . . .
C1 C 0.4384(9) 1.1349(5) 0.4335(3) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.3103(8) 1.0934(4) 0.4380(3) 0.0395(18) Uani 1 1 d . . . . .
C3 C 0.3153(9) 1.0221(4) 0.4504(3) 0.0422(18) Uani 1 1 d . . . . .
H3A H 0.3990 1.0004 0.4572 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1979(9) 0.9833(4) 0.4529(3) 0.0426(19) Uani 1 1 d . . . . .
C5 C 0.0712(9) 1.0157(5) 0.4433(3) 0.053(2) Uani 1 1 d . . . . .
H5A H -0.0086 0.9897 0.4456 0.063 Uiso 1 1 calc R U . . .
C6 C 0.0655(9) 1.0868(5) 0.4305(3) 0.047(2) Uani 1 1 d . . . . .
C7 C 0.1848(9) 1.1245(4) 0.4278(3) 0.0427(19) Uani 1 1 d . . . . .
H7A H 0.1809 1.1719 0.4188 0.051 Uiso 1 1 calc R U . . .
C8 C -0.0682(9) 1.1254(5) 0.4217(4) 0.058(2) Uani 1 1 d D . . . .
C9 C 0.2073(12) 0.9046(5) 0.4633(3) 0.059(3) Uani 1 1 d . . . . .
H9A H 0.2712 0.8966 0.4899 0.070 Uiso 1 1 calc R U . . .
H9B H 0.1190 0.8870 0.4714 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3800(10) 0.8461(5) 0.4190(3) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.4404 0.8553 0.4446 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4286(10) 0.8123(4) 0.3799(3) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.5188 0.7978 0.3796 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3400(9) 0.8009(4) 0.3418(3) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.2046(10) 0.8220(5) 0.3454(4) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.1414 0.8139 0.3205 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1650(10) 0.8544(5) 0.3854(4) 0.056(2) Uani 1 1 d . . . . .
H14A H 0.0751 0.8687 0.3874 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3811(9) 0.7701(4) 0.2962(3) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.4806(9) 0.7178(4) 0.2965(3) 0.0418(18) Uani 1 1 d . . . . .
H16A H 0.5227 0.7025 0.3248 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5166(10) 0.6887(4) 0.2540(3) 0.048(2) Uani 1 1 d . . . . .
C18 C 0.3586(9) 0.7675(4) 0.2147(3) 0.0442(19) Uani 1 1 d . . . . .
C19 C 0.3223(7) 0.7945(4) 0.2558(3) 0.0350(17) Uani 1 1 d . . . . .
H19A H 0.2567 0.8300 0.2562 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6205(9) 0.6319(4) 0.2528(3) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.6854(13) 0.6057(5) 0.2934(4) 0.069(3) Uani 1 1 d . . . . .
H21A H 0.6665 0.6246 0.3225 0.083 Uiso 1 1 calc R U . . .
C22 C 0.7790(12) 0.5509(5) 0.2905(4) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.8224 0.5336 0.3180 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7524(13) 0.5484(5) 0.2103(4) 0.071(3) Uani 1 1 d . . . . .
H23A H 0.7791 0.5304 0.1818 0.086 Uiso 1 1 calc R U . . .
C24 C 0.6533(12) 0.6023(5) 0.2103(4) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.6105 0.6178 0.1822 0.077 Uiso 1 1 calc R U . . .
C25 C 0.9013(10) 0.4614(5) 0.2476(5) 0.068(3) Uani 1 1 d . . . . .
H25A H 0.9663 0.4618 0.2744 0.082 Uiso 1 1 calc R U . . .
H25B H 0.9513 0.4643 0.2192 0.082 Uiso 1 1 calc R U . . .
C26 C 0.8193(10) 0.3931(4) 0.2473(3) 0.050(2) Uani 1 1 d . . . . .
C27 C 0.7906(9) 0.3606(4) 0.2904(3) 0.047(2) Uani 1 1 d . . . . .
H27A H 0.8243 0.3804 0.3186 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7115(9) 0.2988(4) 0.2909(3) 0.0418(18) Uani 1 1 d . . . . .
C29 C 0.6626(8) 0.2695(4) 0.2484(3) 0.0437(19) Uani 1 1 d . . . . .
H29A H 0.6096 0.2287 0.2486 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6922(10) 0.3006(5) 0.2052(3) 0.049(2) Uani 1 1 d . . . . .
C31 C 0.7678(10) 0.3631(4) 0.2060(3) 0.050(2) Uani 1 1 d . . . . .
H31A H 0.7841 0.3853 0.1777 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6890(8) 0.2632(4) 0.3364(3) 0.0403(18) Uani 1 1 d . . . . .
C33 C 0.6422(12) 0.2669(6) 0.1603(4) 0.061(3) Uani 1 1 d . . . . .
C34 C 0.2937(9) 0.7960(4) 0.1705(3) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.1599(10) 0.8207(5) 0.1695(4) 0.062(3) Uani 1 1 d . . . . .
H35A H 0.1106 0.8172 0.1964 0.075 Uiso 1 1 calc R U . . .
C36 C 0.1012(11) 0.8496(5) 0.1300(4) 0.062(3) Uani 1 1 d . . . . .
H36A H 0.0127 0.8668 0.1302 0.075 Uiso 1 1 calc R U . . .
C37 C 0.2945(11) 0.8306(5) 0.0898(4) 0.053(2) Uani 1 1 d . . . . .
H37A H 0.3405 0.8349 0.0623 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3604(10) 0.7997(4) 0.1289(3) 0.051(2) Uani 1 1 d . . . . .
H38A H 0.4480 0.7817 0.1272 0.061 Uiso 1 1 calc R U . . .
C39 C 0.1017(13) 0.8879(5) 0.0480(4) 0.071(3) Uani 1 1 d . . . . .
H39A H 0.0136 0.8662 0.0408 0.085 Uiso 1 1 calc R U . . .
H39B H 0.1570 0.8814 0.0212 0.085 Uiso 1 1 calc R U . . .
C40 C 0.0843(10) 0.9664(5) 0.0577(4) 0.056(2) Uani 1 1 d . . . . .
C41 C 0.1981(9) 1.0093(4) 0.0607(3) 0.0446(19) Uani 1 1 d . . . . .
H41A H 0.2834 0.9903 0.0559 0.053 Uiso 1 1 calc R U . . .
C42 C 0.1848(8) 1.0819(4) 0.0711(3) 0.0383(17) Uani 1 1 d . . . . .
C43 C 0.0573(8) 1.1102(5) 0.0751(3) 0.0408(18) Uani 1 1 d . . . . .
H43A H 0.0478 1.1588 0.0795 0.049 Uiso 1 1 calc R U . . .
C44 C -0.0562(10) 1.0676(5) 0.0728(3) 0.054(2) Uani 1 1 d . . . . .
C45 C -0.0442(10) 0.9947(5) 0.0633(3) 0.056(2) Uani 1 1 d . . . . .
H45A H -0.1210 0.9660 0.0608 0.068 Uiso 1 1 calc R U . . .
C46 C -0.1950(11) 1.0980(9) 0.0795(4) 0.075(3) Uani 1 1 d . . . . .
C47 C 0.3090(8) 1.1287(4) 0.0761(3) 0.0382(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O1 Cd1 O9 149.4(3) . 1_565 ?
O1 Cd1 O13 93.6(4) . . ?
O9 Cd1 O13 91.3(3) 1_565 . ?
O1 Cd1 O3 75.5(3) . 1_655 ?
O9 Cd1 O3 129.3(3) 1_565 1_655 ?
O13 Cd1 O3 113.7(4) . 1_655 ?
O1 Cd1 O10 105.6(3) . 1_565 ?
O9 Cd1 O10 55.3(2) 1_565 1_565 ?
O13 Cd1 O10 140.4(2) . 1_565 ?
O3 Cd1 O10 104.6(4) 1_655 1_565 ?
O1 Cd1 O2 54.1(9) . . ?
O9 Cd1 O2 96.4(9) 1_565 . ?
O13 Cd1 O2 85.8(8) . . ?
O3 Cd1 O2 127.4(10) 1_655 . ?
O10 Cd1 O2 78.6(8) 1_565 . ?
O1 Cd1 O4' 119.5(6) . 1_655 ?
O9 Cd1 O4' 90.9(6) 1_565 1_655 ?
O13 Cd1 O4' 86.2(6) . 1_655 ?
O3 Cd1 O4' 50.7(5) 1_655 1_655 ?
O10 Cd1 O4' 112.1(7) 1_565 1_655 ?
O1 Cd1 O4 125.5(3) . 1_655 ?
O9 Cd1 O4 79.3(3) 1_565 1_655 ?
O13 Cd1 O4 113.3(4) . 1_655 ?
O3 Cd1 O4 50.7(3) 1_655 1_655 ?
O10 Cd1 O4 83.3(3) 1_565 1_655 ?
O2 Cd1 O4 160.3(8) . 1_655 ?
O1 Cd1 O2' 53.0(6) . . ?
O9 Cd1 O2' 99.1(6) 1_565 . ?
O13 Cd1 O2' 77.3(6) . . ?
O3 Cd1 O2' 128.3(6) 1_655 . ?
O10 Cd1 O2' 87.0(6) 1_565 . ?
O4' Cd1 O2' 160.8(9) 1_655 . ?
O1 Cd1 C32 130.7(3) . 1_565 ?
O9 Cd1 C32 28.1(2) 1_565 1_565 ?
O13 Cd1 C32 118.0(3) . 1_565 ?
O3 Cd1 C32 117.6(4) 1_655 1_565 ?
O10 Cd1 C32 27.4(2) 1_565 1_565 ?
O2 Cd1 C32 89.4(9) . 1_565 ?
O4' Cd1 C32 100.6(7) 1_655 1_565 ?
O4 Cd1 C32 77.7(3) 1_655 1_565 ?
O2' Cd1 C32 95.7(6) . 1_565 ?
O1 Cd1 C8 101.0(3) . 1_655 ?
O9 Cd1 C8 105.5(3) 1_565 1_655 ?
O13 Cd1 C8 110.2(3) . 1_655 ?
O3 Cd1 C8 25.7(3) 1_655 1_655 ?
O10 Cd1 C8 99.9(3) 1_565 1_655 ?
O2 Cd1 C8 152.3(9) . 1_655 ?
O4' Cd1 C8 28.8(4) 1_655 1_655 ?
O4 Cd1 C8 26.3(3) 1_655 1_655 ?
O2' Cd1 C8 154.0(6) . 1_655 ?
C32 Cd1 C8 101.9(3) 1_565 1_655 ?
O1 Cd1 C1 26.4(3) . . ?
O9 Cd1 C1 123.9(3) 1_565 . ?
O13 Cd1 C1 88.5(3) . . ?
O3 Cd1 C1 101.2(3) 1_655 . ?
O10 Cd1 C1 93.7(3) 1_565 . ?
O2 Cd1 C1 27.7(9) . . ?
O4' Cd1 C1 144.9(6) 1_655 . ?
O4 Cd1 C1 148.9(3) 1_655 . ?
O2' Cd1 C1 27.1(6) . . ?
C32 Cd1 C1 112.4(3) 1_565 . ?
C8 Cd1 C1 126.9(3) 1_655 . ?
O5 Cd2 O8 117.9(6) . 1_655 ?
O5 Cd2 O11 90.5(6) . 1_565 ?
O8 Cd2 O11 92.4(4) 1_655 1_565 ?
O8 Cd2 Cl1' 100.9(7) 1_655 . ?
O11 Cd2 Cl1' 120.0(7) 1_565 . ?
O8 Cd2 O5' 119.8(15) 1_655 . ?
O11 Cd2 O5' 103.2(16) 1_565 . ?
Cl1' Cd2 O5' 118.5(12) . . ?
O5 Cd2 Cl1 118.5(4) . . ?
O8 Cd2 Cl1 97.5(3) 1_655 . ?
O11 Cd2 Cl1 139.1(3) 1_565 . ?
O5 Cd2 O12 140.1(7) . 1_565 ?
O8 Cd2 O12 81.0(5) 1_655 1_565 ?
O11 Cd2 O12 51.9(3) 1_565 1_565 ?
Cl1' Cd2 O12 72.7(6) . 1_565 ?
O5' Cd2 O12 150.4(18) . 1_565 ?
Cl1 Cd2 O12 90.7(3) . 1_565 ?
O5 Cd2 O6 52.1(4) . . ?
O8 Cd2 O6 167.4(4) 1_655 . ?
O11 Cd2 O6 95.2(3) 1_565 . ?
Cl1' Cd2 O6 84.0(6) . . ?
O5' Cd2 O6 48.4(14) . . ?
Cl1 Cd2 O6 83.3(2) . . ?
O12 Cd2 O6 111.6(4) 1_565 . ?
C1 O1 Cd1 97.8(6) . . ?
C8 O3 Cd1 95.4(8) . 1_455 ?
C1 O2 Cd1 92(2) . . ?
C8 O4 Cd1 86.2(7) . 1_455 ?
C47 O5 Cd2 102.6(10) . . ?
C1 O2' Cd1 80.4(13) . . ?
C8 O4' Cd1 90.1(12) . 1_455 ?
C47 O5' Cd2 97(3) . . ?
C47 O6 Cd2 83.6(5) . . ?
C46 O8 Cd2 108.9(9) . 1_455 ?
C32 O9 Cd1 92.0(5) . 1_545 ?
C32 O10 Cd1 90.3(5) . 1_545 ?
C33 O11 Cd2 97.7(7) . 1_545 ?
C33 O12 Cd2 89.9(7) . 1_545 ?
Cd1 O13 H13C 119(2) . . ?
Cd1 O13 H13B 122(4) . . ?
H13C O13 H13B 107(3) . . ?
C10 N1 C14 120.3(8) . . ?
C10 N1 C9 120.8(9) . . ?
C14 N1 C9 118.8(8) . . ?
C17 N2 C18 118.4(8) . . ?
C22 N3 C23 120.8(9) . . ?
C22 N3 C25 121.3(10) . . ?
C23 N3 C25 117.9(9) . . ?
C37 N4 C36 120.1(9) . . ?
C37 N4 C39 120.5(10) . . ?
C36 N4 C39 119.3(10) . . ?
O1 C1 O2' 126.4(15) . . ?
O1 C1 O2 116.4(19) . . ?
O1 C1 C2 118.4(8) . . ?
O2' C1 C2 114.4(14) . . ?
O2 C1 C2 124(2) . . ?
O1 C1 Cd1 55.8(5) . . ?
O2' C1 Cd1 72.5(13) . . ?
O2 C1 Cd1 60.8(18) . . ?
C2 C1 Cd1 171.6(6) . . ?
C7 C2 C3 118.8(8) . . ?
C7 C2 C1 120.5(7) . . ?
C3 C2 C1 120.6(7) . . ?
C4 C3 C2 120.7(8) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 120.1(8) . . ?
C3 C4 C9 119.3(8) . . ?
C5 C4 C9 120.6(8) . . ?
C6 C5 C4 119.5(8) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C7 C6 C5 119.3(8) . . ?
C7 C6 C8 118.7(8) . . ?
C5 C6 C8 121.9(8) . . ?
C6 C7 C2 121.5(8) . . ?
C6 C7 H7A 119.2 . . ?
C2 C7 H7A 119.2 . . ?
O3 C8 O4 121.2(11) . . ?
O3 C8 O4' 108.1(14) . . ?
O3 C8 C6 118.1(10) . . ?
O4 C8 C6 118.0(9) . . ?
O4' C8 C6 115.8(13) . . ?
O3 C8 Cd1 58.9(6) . 1_455 ?
O4 C8 Cd1 67.5(7) . 1_455 ?
O4' C8 Cd1 61.1(11) . 1_455 ?
C6 C8 Cd1 172.1(7) . 1_455 ?
N1 C9 C4 110.1(7) . . ?
N1 C9 H9A 109.6 . . ?
C4 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C4 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C11 122.8(9) . . ?
N1 C10 H10A 118.6 . . ?
C11 C10 H10A 118.6 . . ?
C12 C11 C10 118.3(9) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
C11 C12 C13 117.7(9) . . ?
C11 C12 C15 123.8(8) . . ?
C13 C12 C15 118.4(8) . . ?
C14 C13 C12 120.2(9) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
N1 C14 C13 120.7(9) . . ?
N1 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C19 C15 C16 121.4(8) . . ?
C19 C15 C12 119.1(8) . . ?
C16 C15 C12 119.4(8) . . ?
C15 C16 C17 119.1(8) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
N2 C17 C16 119.4(8) . . ?
N2 C17 C20 119.6(8) . . ?
C16 C17 C20 120.9(8) . . ?
C19 C18 N2 122.0(9) . . ?
C19 C18 C34 118.7(8) . . ?
N2 C18 C34 119.3(8) . . ?
C18 C19 C15 119.6(8) . . ?
C18 C19 H19A 120.2 . . ?
C15 C19 H19A 120.2 . . ?
C21 C20 C24 117.9(9) . . ?
C21 C20 C17 121.8(8) . . ?
C24 C20 C17 120.3(9) . . ?
C20 C21 C22 119.7(10) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
N3 C22 C21 121.7(10) . . ?
N3 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
N3 C23 C24 121.0(10) . . ?
N3 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C20 C24 C23 118.9(10) . . ?
C20 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
N3 C25 C26 109.5(8) . . ?
N3 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
N3 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C31 C26 C27 118.7(8) . . ?
C31 C26 C25 121.6(9) . . ?
C27 C26 C25 119.7(9) . . ?
C28 C27 C26 120.4(9) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C29 C28 C27 119.2(8) . . ?
C29 C28 C32 121.1(7) . . ?
C27 C28 C32 119.5(8) . . ?
C28 C29 C30 121.1(8) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C31 C30 C29 118.2(9) . . ?
C31 C30 C33 121.8(9) . . ?
C29 C30 C33 119.9(9) . . ?
C26 C31 C30 122.3(8) . . ?
C26 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
O10 C32 O9 121.5(8) . . ?
O10 C32 C28 118.8(7) . . ?
O9 C32 C28 119.6(7) . . ?
O10 C32 Cd1 62.3(5) . 1_545 ?
O9 C32 Cd1 59.9(4) . 1_545 ?
C28 C32 Cd1 171.7(6) . 1_545 ?
O12 C33 O11 119.6(11) . . ?
O12 C33 C30 120.7(11) . . ?
O11 C33 C30 119.7(9) . . ?
C38 C34 C35 117.2(9) . . ?
C38 C34 C18 122.8(8) . . ?
C35 C34 C18 120.0(9) . . ?
C36 C35 C34 120.7(10) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
N4 C36 C35 121.0(10) . . ?
N4 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
N4 C37 C38 122.0(9) . . ?
N4 C37 H37A 119.0 . . ?
C38 C37 H37A 119.0 . . ?
C37 C38 C34 118.9(9) . . ?
C37 C38 H38A 120.5 . . ?
C34 C38 H38A 120.5 . . ?
N4 C39 C40 108.7(8) . . ?
N4 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
N4 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C41 C40 C45 120.5(9) . . ?
C41 C40 C39 118.9(10) . . ?
C45 C40 C39 120.6(9) . . ?
C40 C41 C42 119.9(9) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C43 C42 C41 119.4(8) . . ?
C43 C42 C47 120.3(7) . . ?
C41 C42 C47 120.3(7) . . ?
C42 C43 C44 120.8(8) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C43 C44 C45 120.2(9) . . ?
C43 C44 C46 120.9(10) . . ?
C45 C44 C46 118.9(10) . . ?
C40 C45 C44 119.0(9) . . ?
C40 C45 H45A 120.5 . . ?
C44 C45 H45A 120.5 . . ?
O8 C46 O7 123.0(13) . . ?
O8 C46 C44 118.7(12) . . ?
O7 C46 C44 118.2(14) . . ?
O5' C47 O6 127(3) . . ?
O6 C47 O5 120.5(10) . . ?
O5' C47 C42 108(2) . . ?
O6 C47 C42 120.6(8) . . ?
O5 C47 C42 118.7(10) . . ?
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 O1 2.284(7) . ?
Cd1 O9 2.330(6) 1_565 ?
Cd1 O13 2.336(7) . ?
Cd1 O3 2.349(10) 1_655 ?
Cd1 O10 2.383(6) 1_565 ?
Cd1 O2 2.39(4) . ?
Cd1 O4' 2.39(2) 1_655 ?
Cd1 O4 2.529(10) 1_655 ?
Cd1 O2' 2.65(3) . ?
Cd1 C32 2.691(8) 1_565 ?
Cd1 C8 2.731(10) 1_655 ?
Cd1 C1 2.736(9) . ?
Cd2 O5 2.194(17) . ?
Cd2 O8 2.269(8) 1_655 ?
Cd2 O11 2.341(7) 1_565 ?
Cd2 Cl1' 2.38(2) . ?
Cd2 O5' 2.40(5) . ?
Cd2 Cl1 2.466(4) . ?
Cd2 O12 2.507(10) 1_565 ?
Cd2 O6 2.643(7) . ?
O1 C1 1.227(11) . ?
O3 C8 1.189(11) . ?
O3 Cd1 2.349(10) 1_455 ?
O2 C1 1.27(4) . ?
O4 C8 1.213(12) . ?
O4 Cd1 2.529(10) 1_455 ?
O5 C47 1.290(18) . ?
O2' C1 1.26(3) . ?
O4' C8 1.316(16) . ?
O4' Cd1 2.39(2) 1_455 ?
O5' C47 1.13(6) . ?
O6 C47 1.200(10) . ?
O7 C46 1.232(18) . ?
O8 C46 1.179(17) . ?
O8 Cd2 2.269(8) 1_455 ?
O9 C32 1.269(10) . ?
O9 Cd1 2.330(6) 1_545 ?
O10 C32 1.237(10) . ?
O10 Cd1 2.383(6) 1_545 ?
O11 C33 1.234(13) . ?
O11 Cd2 2.341(7) 1_545 ?
O12 C33 1.226(13) . ?
O12 Cd2 2.507(10) 1_545 ?
O13 H13C 0.86(2) . ?
O13 H13B 0.87(2) . ?
N1 C10 1.305(12) . ?
N1 C14 1.323(13) . ?
N1 C9 1.493(12) . ?
N2 C17 1.377(12) . ?
N2 C18 1.399(12) . ?
N3 C22 1.308(13) . ?
N3 C23 1.319(14) . ?
N3 C25 1.490(12) . ?
N4 C37 1.315(13) . ?
N4 C36 1.340(14) . ?
N4 C39 1.490(13) . ?
C1 C2 1.496(12) . ?
C2 C7 1.384(11) . ?
C2 C3 1.390(11) . ?
C3 C4 1.372(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.402(13) . ?
C4 C9 1.515(12) . ?
C5 C6 1.391(13) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(12) . ?
C6 C8 1.513(13) . ?
C7 H7A 0.9300 . ?
C8 Cd1 2.731(10) 1_455 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.390(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.370(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.400(13) . ?
C12 C15 1.500(13) . ?
C13 C14 1.367(14) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C19 1.341(12) . ?
C15 C16 1.390(12) . ?
C16 C17 1.391(12) . ?
C16 H16A 0.9300 . ?
C17 C20 1.484(12) . ?
C18 C19 1.340(12) . ?
C18 C34 1.482(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.379(14) . ?
C20 C24 1.387(13) . ?
C21 C22 1.389(15) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.408(15) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.519(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.377(13) . ?
C26 C27 1.415(13) . ?
C27 C28 1.402(12) . ?
C27 H27A 0.9300 . ?
C28 C29 1.390(12) . ?
C28 C32 1.486(12) . ?
C29 C30 1.409(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.394(13) . ?
C30 C33 1.485(14) . ?
C31 H31A 0.9300 . ?
C32 Cd1 2.691(8) 1_545 ?
C34 C38 1.387(13) . ?
C34 C35 1.395(14) . ?
C35 C36 1.351(15) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.384(14) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.516(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.381(13) . ?
C40 C45 1.390(15) . ?
C41 C42 1.408(12) . ?
C41 H41A 0.9300 . ?
C42 C43 1.374(12) . ?
C42 C47 1.509(11) . ?
C43 C44 1.375(13) . ?
C43 H43A 0.9300 . ?
C44 C45 1.407(14) . ?
C44 C46 1.504(16) . ?
C45 H45A 0.9300 . ?
