#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:43:11 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059993.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_7059993
loop_
_publ_author_name
'Zhou, Chuan-Cong'
'Yan, Hui'
'Liu, Hou-Ting'
'Li, Rong-Yun'
'Lu, Jing'
'Wang, Su-Na'
'Li, Yun-Wu'
_publ_section_title
;
 Proton conductivity studies on five isostructural MOFs with different
 acidity induced by metal cations
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17821
_journal_page_last               17830
_journal_paper_doi               10.1039/D0NJ04179C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C25 H20 Cd1.5 N5 O8'
_chemical_formula_weight         687.06
_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_method           SHELXL-2018/3
_audit_update_record
;
2020-09-12 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.892(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.516(3)
_cell_length_b                   13.4848(9)
_cell_length_c                   16.0485(19)
_cell_measurement_reflns_used    3807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5270
_cell_measurement_theta_min      3.3800
_cell_volume                     5724.0(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1281
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13918
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.642
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     1473
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0461
_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)+(0.0694P)²+12.1432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3793
_reflns_number_total             5024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04179c2.cif
_cod_data_source_block           exp_10815
_cod_depositor_comments
'Adding full bibliography for 7059993--7059997.cif.'
_cod_original_cell_volume        5724.0(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C25 H20 Cd1.50 N5 O8'
_cod_database_code               7059993
_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.
;
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.881
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 0.34856(2) 0.88917(3) 0.54547(3) 0.03627(16) Uani 1 1 d D U . . .
Cd2 Cd 0.250000 0.750000 0.500000 0.02677(17) Uani 1 2 d S U P B .
N1 N 0.40792(18) 0.9360(5) 0.5297(5) 0.0749(18) Uani 1 1 d D U . . .
N2 N 0.52500(17) 0.6272(4) 1.0537(4) 0.0448(13) Uani 1 1 d . U . . .
N3 N 0.49495(18) 0.5394(4) 1.1214(4) 0.0505(14) Uani 1 1 d . U . . .
N4 N 0.54484(19) 0.5155(5) 1.1760(4) 0.0514(14) Uani 1 1 d . U . . .
O1 O 0.32510(13) 0.8193(3) 0.6397(3) 0.0375(9) Uani 1 1 d . U . . .
O2 O 0.40691(14) 0.8190(3) 0.7217(3) 0.0457(11) Uani 1 1 d . U . . .
O3 O 0.72971(16) 0.3987(3) 1.4195(3) 0.0463(11) Uani 1 1 d . U . . .
O4 O 0.78321(16) 0.4461(4) 1.3889(4) 0.0655(14) Uani 1 1 d . U . . .
O5 O 0.72470(14) 0.6830(3) 1.0942(3) 0.0444(11) Uani 1 1 d . U . . .
O6 O 0.64524(16) 0.7332(4) 0.9981(4) 0.0544(12) Uani 1 1 d . U . . .
O8 O 0.4311(3) 0.4172(6) 0.1464(5) 0.107(2) Uani 1 1 d . . . . .
H8C H 0.433259 0.439406 0.198657 0.128 Uiso 1 1 d R U . . .
H8D H 0.407339 0.374776 0.113987 0.128 Uiso 1 1 d R U . . .
C1 C 0.3701(2) 0.7955(5) 0.7189(4) 0.0363(13) Uani 1 1 d . U . . .
C2 C 0.3784(2) 0.7438(5) 0.8098(4) 0.0362(13) Uani 1 1 d . U . . .
C3 C 0.4253(2) 0.6998(5) 0.8864(5) 0.0394(13) Uani 1 1 d . U . . .
H3 H 0.450750 0.703670 0.879216 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4347(2) 0.6510(5) 0.9719(5) 0.0444(14) Uani 1 1 d . U . . .
C5 C 0.3965(2) 0.6465(6) 0.9829(5) 0.0565(17) Uani 1 1 d . U . . .
H5 H 0.402384 0.614395 1.040777 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3501(2) 0.6896(6) 0.9080(6) 0.0599(18) Uani 1 1 d . U . . .
H6 H 0.324796 0.686261 0.915847 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3407(2) 0.7381(5) 0.8210(5) 0.0486(16) Uani 1 1 d . U . . .
H7 H 0.309216 0.766445 0.770565 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4844(2) 0.6062(5) 1.0484(5) 0.0457(15) Uani 1 1 d . U . . .
C9 C 0.5616(2) 0.5695(5) 1.1338(5) 0.0404(14) Uani 1 1 d . U . . .
C10 C 0.6136(2) 0.5655(5) 1.1664(5) 0.0394(13) Uani 1 1 d . U . . .
C11 C 0.6242(2) 0.6207(5) 1.1088(5) 0.0404(14) Uani 1 1 d . U . . .
H11 H 0.598662 0.658348 1.051857 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6721(2) 0.6206(5) 1.1346(4) 0.0364(13) Uani 1 1 d . U . . .
C13 C 0.7101(2) 0.5635(5) 1.2191(4) 0.0373(13) Uani 1 1 d . U . . .
H13 H 0.742294 0.562597 1.237060 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6997(2) 0.5077(5) 1.2768(5) 0.0375(13) Uani 1 1 d . U . . .
C15 C 0.6515(2) 0.5094(5) 1.2505(5) 0.0415(14) Uani 1 1 d . U . . .
H15 H 0.644930 0.472548 1.289820 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6820(2) 0.6839(5) 1.0717(4) 0.0362(13) Uani 1 1 d . U . . .
C17 C 0.7408(2) 0.4456(5) 1.3687(5) 0.0416(14) Uani 1 1 d . U . . .
C18 C 0.4560(3) 0.9001(13) 0.5968(10) 0.074(4) Uani 0.584(11) 1 d D U P A 1
H18 H 0.464832 0.859580 0.652773 0.089 Uiso 0.584(11) 1 calc R U P A 1
C19 C 0.4914(3) 0.9228(14) 0.5829(11) 0.081(4) Uani 0.584(11) 1 d D U P A 1
H19 H 0.524819 0.903038 0.632918 0.097 Uiso 0.584(11) 1 calc R U P A 1
C20 C 0.4775(4) 0.9751(13) 0.4942(11) 0.069(3) Uani 0.584(11) 1 d D U P A 1
C21 C 0.4294(4) 1.0124(12) 0.4271(11) 0.073(3) Uani 0.584(11) 1 d D U P A 1
H21 H 0.420112 1.051320 0.369884 0.088 Uiso 0.584(11) 1 calc R U P A 1
C22 C 0.3949(3) 0.9922(12) 0.4445(10) 0.072(3) Uani 0.584(11) 1 d D U P A 1
H22 H 0.362146 1.016918 0.398093 0.087 Uiso 0.584(11) 1 calc R U P A 1
C18' C 0.4460(6) 0.8727(11) 0.5587(18) 0.067(4) Uani 0.416(11) 1 d D U P A 2
H18' H 0.447571 0.810656 0.585828 0.081 Uiso 0.416(11) 1 calc R U P A 2
C19' C 0.4824(6) 0.8996(11) 0.548(2) 0.075(5) Uani 0.416(11) 1 d D U P A 2
H19' H 0.504115 0.852413 0.553798 0.090 Uiso 0.416(11) 1 calc R U P A 2
C20' C 0.4860(6) 0.9984(12) 0.530(2) 0.075(5) Uani 0.416(11) 1 d D U P A 2
C21' C 0.4461(6) 1.0606(11) 0.4957(19) 0.075(4) Uani 0.416(11) 1 d D U P A 2
H21' H 0.442071 1.119562 0.461263 0.090 Uiso 0.416(11) 1 calc R U P A 2
C22' C 0.4121(6) 1.0341(9) 0.5136(19) 0.078(4) Uani 0.416(11) 1 d D U P A 2
H22' H 0.392455 1.081930 0.514657 0.094 Uiso 0.416(11) 1 calc R U P A 2
O7 O 0.3563(3) 1.0377(6) 0.6208(7) 0.078(2) Uani 0.742(7) 1 d D U P B 1
N5 N 0.3209(4) 1.1453(8) 0.6703(10) 0.115(4) Uani 0.742(7) 1 d D U P B 1
C23 C 0.3256(4) 1.0570(7) 0.6367(10) 0.094(4) Uani 0.742(7) 1 d D U P B 1
H23 H 0.303632 1.006636 0.624595 0.113 Uiso 0.742(7) 1 calc R U P B 1
C25 C 0.2895(6) 1.1559(13) 0.7047(14) 0.142(5) Uani 0.742(7) 1 d D U P B 1
H25A H 0.263107 1.106969 0.669984 0.213 Uiso 0.742(7) 1 calc R U P B 1
H25B H 0.274734 1.220942 0.686813 0.213 Uiso 0.742(7) 1 calc R U P B 1
H25C H 0.309970 1.146686 0.779722 0.213 Uiso 0.742(7) 1 calc R U P B 1
C24 C 0.3595(6) 1.2236(9) 0.7077(17) 0.202(9) Uani 0.742(7) 1 d D U P B 1
H24A H 0.392353 1.197315 0.762518 0.304 Uiso 0.742(7) 1 calc R U P B 1
H24B H 0.352368 1.278388 0.734866 0.304 Uiso 0.742(7) 1 calc R U P B 1
H24C H 0.358810 1.245724 0.649985 0.304 Uiso 0.742(7) 1 calc R U P B 1
O7' O 0.3266(8) 1.0314(13) 0.585(2) 0.100(5) Uani 0.258(7) 1 d D U P B 2
C23' C 0.2851(8) 1.0151(13) 0.565(2) 0.109(6) Uani 0.258(7) 1 d D U P B 2
H23' H 0.271666 0.952654 0.537230 0.131 Uiso 0.258(7) 1 calc R U P B 2
N5' N 0.2563(8) 1.0747(17) 0.577(2) 0.128(8) Uani 0.258(7) 1 d D U P B 2
C25' C 0.2018(8) 1.052(2) 0.518(2) 0.081(7) Uani 0.258(7) 1 d D U P B 2
H25D H 0.189401 1.019364 0.452787 0.121 Uiso 0.258(7) 1 calc R U P B 2
H25E H 0.183484 1.113087 0.502165 0.121 Uiso 0.258(7) 1 calc R U P B 2
H25F H 0.197251 1.010276 0.559377 0.121 Uiso 0.258(7) 1 calc R U P B 2
C24' C 0.2723(11) 1.1773(19) 0.612(4) 0.147(12) Uani 0.258(7) 1 d D U P B 2
H24D H 0.285963 1.193222 0.683099 0.220 Uiso 0.258(7) 1 d R U P B 2
H24E H 0.242773 1.217061 0.563869 0.220 Uiso 0.258(7) 1 d R U P B 2
H24F H 0.297093 1.190571 0.601459 0.220 Uiso 0.258(7) 1 d R U P B 2
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'
O O 0.0106 0.0060 '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'
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
O4 Cd1 N1 95.83(18) 3_454 . ?
O4 Cd1 O6 100.68(19) 3_454 2_656 ?
N1 Cd1 O6 88.3(2) . 2_656 ?
O4 Cd1 O7 90.5(3) 3_454 . ?
N1 Cd1 O7 89.6(3) . . ?
O6 Cd1 O7 168.8(3) 2_656 . ?
O4 Cd1 O7' 76.3(7) 3_454 . ?
N1 Cd1 O7' 104.9(6) . . ?
O6 Cd1 O7' 166.7(6) 2_656 . ?
O4 Cd1 O1 112.87(15) 3_454 . ?
N1 Cd1 O1 151.28(17) . . ?
O6 Cd1 O1 87.47(17) 2_656 . ?
O7 Cd1 O1 89.1(2) . . ?
O7' Cd1 O1 81.9(7) . . ?
O4 Cd1 O2 168.09(15) 3_454 . ?
N1 Cd1 O2 96.04(17) . . ?
O6 Cd1 O2 80.64(17) 2_656 . ?
O7 Cd1 O2 88.6(3) . . ?
O7' Cd1 O2 99.7(7) . . ?
O1 Cd1 O2 55.25(13) . . ?
O4 Cd1 C1 140.87(17) 3_454 . ?
N1 Cd1 C1 123.30(18) . . ?
O6 Cd1 C1 82.38(18) 2_656 . ?
O7 Cd1 C1 89.6(3) . . ?
O7' Cd1 C1 91.8(7) . . ?
O1 Cd1 C1 28.00(14) . . ?
O2 Cd1 C1 27.27(14) . . ?
O4 Cd1 Cd2 78.41(13) 3_454 . ?
N1 Cd1 Cd2 157.7(2) . . ?
O6 Cd1 Cd2 71.86(11) 2_656 . ?
O7 Cd1 Cd2 111.9(2) . . ?
O7' Cd1 Cd2 94.8(6) . . ?
O1 Cd1 Cd2 41.18(9) . . ?
O2 Cd1 Cd2 90.91(10) . . ?
C1 Cd1 Cd2 65.41(12) . . ?
O3 Cd2 O3 180.0 5_667 3_454 ?
O3 Cd2 O1 92.20(15) 5_667 . ?
O3 Cd2 O1 87.80(15) 3_454 . ?
O3 Cd2 O1 87.80(15) 5_667 7_566 ?
O3 Cd2 O1 92.20(15) 3_454 7_566 ?
O1 Cd2 O1 180.0 . 7_566 ?
O3 Cd2 O5 94.32(16) 5_667 8_465 ?
O3 Cd2 O5 85.68(16) 3_454 8_465 ?
O1 Cd2 O5 79.98(14) . 8_465 ?
O1 Cd2 O5 100.02(14) 7_566 8_465 ?
O3 Cd2 O5 85.68(16) 5_667 2_656 ?
O3 Cd2 O5 94.32(16) 3_454 2_656 ?
O1 Cd2 O5 100.02(14) . 2_656 ?
O1 Cd2 O5 79.98(13) 7_566 2_656 ?
O5 Cd2 O5 180.0 8_465 2_656 ?
O3 Cd2 Cd1 63.36(11) 5_667 7_566 ?
O3 Cd2 Cd1 116.64(11) 3_454 7_566 ?
O1 Cd2 Cd1 139.05(10) . 7_566 ?
O1 Cd2 Cd1 40.94(10) 7_566 7_566 ?
O5 Cd2 Cd1 70.48(10) 8_465 7_566 ?
O5 Cd2 Cd1 109.52(10) 2_656 7_566 ?
O3 Cd2 Cd1 116.64(11) 5_667 . ?
O3 Cd2 Cd1 63.36(11) 3_454 . ?
O1 Cd2 Cd1 40.95(10) . . ?
O1 Cd2 Cd1 139.06(10) 7_566 . ?
O5 Cd2 Cd1 109.52(10) 8_465 . ?
O5 Cd2 Cd1 70.48(10) 2_656 . ?
Cd1 Cd2 Cd1 180.0 7_566 . ?
C18' N1 C22' 119.1(8) . . ?
C18 N1 C22 118.7(6) . . ?
C18' N1 Cd1 119.7(6) . . ?
C18 N1 Cd1 120.6(5) . . ?
C22' N1 Cd1 119.6(6) . . ?
C22 N1 Cd1 120.2(4) . . ?
C8 N2 C9 103.4(5) . . ?
C8 N3 N4 106.3(5) . . ?
C9 N4 N3 106.1(5) . . ?
C1 O1 Cd1 94.8(3) . . ?
C1 O1 Cd2 141.4(4) . . ?
Cd1 O1 Cd2 97.87(14) . . ?
C1 O2 Cd1 89.2(3) . . ?
C17 O3 Cd2 135.8(4) . 3_546 ?
C17 O4 Cd1 117.7(4) . 3_546 ?
C16 O5 Cd2 128.5(4) . 2_656 ?
C16 O6 Cd1 124.0(4) . 2_656 ?
O2 C1 O1 120.6(5) . . ?
O2 C1 C2 120.1(5) . . ?
O1 C1 C2 119.2(5) . . ?
O2 C1 Cd1 63.5(3) . . ?
O1 C1 Cd1 57.2(3) . . ?
C2 C1 Cd1 176.3(4) . . ?
C7 C2 C3 119.0(6) . . ?
C7 C2 C1 121.4(5) . . ?
C3 C2 C1 119.6(5) . . ?
C4 C3 C2 121.7(5) . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 C8 118.7(5) . . ?
C5 C4 C8 122.5(6) . . ?
C6 C5 C4 120.2(6) . . ?
C5 C6 C7 120.6(6) . . ?
C2 C7 C6 119.7(6) . . ?
N2 C8 N3 112.0(5) . . ?
N2 C8 C4 123.8(6) . . ?
N3 C8 C4 124.3(5) . . ?
N4 C9 N2 112.2(5) . . ?
N4 C9 C10 125.0(5) . . ?
N2 C9 C10 122.8(5) . . ?
C15 C10 C11 119.1(5) . . ?
C15 C10 C9 122.8(5) . . ?
C11 C10 C9 118.0(5) . . ?
C12 C11 C10 121.3(5) . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 C16 119.4(5) . . ?
C13 C12 C16 121.3(5) . . ?
C12 C13 C14 119.5(5) . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 C17 119.9(5) . . ?
C15 C14 C17 119.8(5) . . ?
C10 C15 C14 120.3(5) . . ?
O5 C16 O6 124.9(6) . . ?
O5 C16 C12 119.3(5) . . ?
O6 C16 C12 115.8(5) . . ?
O4 C17 O3 125.3(6) . . ?
O4 C17 C14 117.4(6) . . ?
O3 C17 C14 117.3(5) . . ?
N1 C18 C19 120.9(7) . . ?
C18 C19 C20 120.1(6) . . ?
C21 C20 C19 119.0(6) . . ?
C21 C20 C20 121.5(12) . 5_676 ?
C19 C20 C20 113.9(12) . 5_676 ?
C20 C21 C22 119.9(6) . . ?
C21 C22 N1 121.1(6) . . ?
N1 C18' C19' 120.6(9) . . ?
C18' C19' C20' 118.8(8) . . ?
C21' C20' C19' 118.5(8) . . ?
C21' C20' C20' 120.1(18) . 5_676 ?
C19' C20' C20' 107.3(18) . 5_676 ?
C20' C21' C22' 119.1(8) . . ?
N1 C22' C21' 118.8(9) . . ?
C23 O7 Cd1 117.4(6) . . ?
C23 N5 C25 121.4(8) . . ?
C23 N5 C24 120.1(7) . . ?
C25 N5 C24 115.4(7) . . ?
O7 C23 N5 125.8(8) . . ?
C23' O7' Cd1 106.3(10) . . ?
O7' C23' N5' 129.8(10) . . ?
C23' N5' C24' 119.1(8) . . ?
C23' N5' C25' 119.5(9) . . ?
C24' N5' C25' 117.0(9) . . ?
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 O4 2.223(4) 3_454 ?
Cd1 N1 2.245(4) . ?
Cd1 O6 2.267(5) 2_656 ?
Cd1 O7 2.270(7) . ?
Cd1 O7' 2.283(10) . ?
Cd1 O1 2.292(4) . ?
Cd1 O2 2.434(4) . ?
Cd1 C1 2.719(6) . ?
Cd1 Cd2 3.4648(5) . ?
Cd2 O3 2.252(4) 5_667 ?
Cd2 O3 2.252(4) 3_454 ?
Cd2 O1 2.303(4) . ?
Cd2 O1 2.303(4) 7_566 ?
Cd2 O5 2.323(4) 8_465 ?
Cd2 O5 2.323(4) 2_656 ?
N1 C18' 1.359(9) . ?
N1 C18 1.363(7) . ?
N1 C22' 1.371(9) . ?
N1 C22 1.378(7) . ?
N2 C8 1.339(8) . ?
N2 C9 1.351(7) . ?
N3 C8 1.341(8) . ?
N3 N4 1.366(7) . ?
N4 C9 1.332(8) . ?
O1 C1 1.281(6) . ?
O2 C1 1.246(7) . ?
O3 C17 1.254(7) . ?
O4 C17 1.251(7) . ?
O5 C16 1.241(7) . ?
O6 C16 1.252(7) . ?
C1 C2 1.481(8) . ?
C2 C7 1.384(8) . ?
C2 C3 1.401(8) . ?
C3 C4 1.372(8) . ?
C4 C5 1.396(9) . ?
C4 C8 1.463(8) . ?
C5 C6 1.381(9) . ?
C6 C7 1.392(9) . ?
C9 C10 1.482(8) . ?
C10 C15 1.378(8) . ?
C10 C11 1.391(8) . ?
C11 C12 1.390(8) . ?
C12 C13 1.390(8) . ?
C12 C16 1.509(8) . ?
C13 C14 1.395(8) . ?
C14 C15 1.395(8) . ?
C14 C17 1.509(8) . ?
C18 C19 1.371(8) . ?
C19 C20 1.388(8) . ?
C20 C21 1.370(8) . ?
C20 C20 1.56(2) 5_676 ?
C21 C22 1.374(8) . ?
C18' C19' 1.375(9) . ?
C19' C20' 1.388(9) . ?
C20' C21' 1.376(9) . ?
C20' C20' 1.70(4) 5_676 ?
C21' C22' 1.381(9) . ?
O7 C23 1.232(8) . ?
N5 C23 1.355(7) . ?
N5 C25 1.466(8) . ?
N5 C24 1.481(8) . ?
O7' C23' 1.235(9) . ?
C23' N5' 1.359(8) . ?
N5' C24' 1.465(9) . ?
N5' C25' 1.481(9) . ?
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
_geom_hbond_publ_flag
O8 H8D O6 0.85 2.14 2.958(8) 162.1 5_666 yes
O8 H8C N4 0.85 1.96 2.775(8) 161.8 2_656 yes
