#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:24:18 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/84/7048446.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_7048446
loop_
_publ_author_name
'Wang, Dong'
'Hu, Zhiyong'
'Xu, Shasha'
'Li, Dandan'
'Zhang, Qiong'
'Ma, Wen'
'Zhou, Hongping'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 Fluorescent metal-organic frameworks based on mixed organic ligands: new
 candidates for highly sensitive detection of TNP.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1900
_journal_page_last               1905
_journal_paper_doi               10.1039/c8dt03811b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C78 H66 Cd2 N14 O12'
_chemical_formula_weight         1616.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-12 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.9870(10)
_cell_angle_beta                 93.2930(10)
_cell_angle_gamma                103.8590(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2023(12)
_cell_length_b                   11.5349(14)
_cell_length_c                   17.274(2)
_cell_measurement_reflns_used    8610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.28
_cell_volume                     1933.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13811
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0593P)²+0.8801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6194
_reflns_number_total             6725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03811b2.cif
_cod_data_source_block           AHU-TW6
_cod_depositor_comments
'Adding full bibliography for 7048445--7048450.cif.'
_cod_database_code               7048446
_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   0.836
_shelx_estimated_absorpt_t_max   0.886
_exptl_absorpt_special_details
'The Rint before and after absorption are 0.0280 and 0.0278, respectively'
loop_
_space_group_symop_operation_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_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
C94 C 0.2174(9) 0.4659(9) -0.2865(5) 0.151(3) Uani 1 1 d . . . . .
H94A H 0.236213 0.387312 -0.296069 0.226 Uiso 1 1 calc R U . . .
H94B H 0.296285 0.525533 -0.259243 0.226 Uiso 1 1 calc R U . . .
H94C H 0.194167 0.486903 -0.336039 0.226 Uiso 1 1 calc R U . . .
C84 C -0.0069(8) 0.3673(8) -0.2512(5) 0.147(3) Uani 1 1 d . . . . .
H84A H 0.017115 0.293645 -0.244982 0.220 Uiso 1 1 calc R U . . .
H84B H -0.052630 0.356562 -0.303064 0.220 Uiso 1 1 calc R U . . .
H84C H -0.065946 0.386229 -0.212240 0.220 Uiso 1 1 calc R U . . .
C88 C 0.1224(7) 0.5617(7) -0.1822(4) 0.0958(18) Uani 1 1 d . . . . .
H88 H 0.201234 0.624442 -0.175480 0.115 Uiso 1 1 calc R U . . .
O9 O 0.0356(6) 0.5726(5) -0.1379(3) 0.1378(19) Uani 1 1 d . . . . .
N16 N 0.1113(5) 0.4632(5) -0.2414(3) 0.0951(14) Uani 1 1 d . . . . .
C1 C -0.7617(3) -1.0444(3) 0.22687(19) 0.0401(7) Uani 1 1 d . . . . .
C2 C -0.7072(4) -1.0818(3) 0.29885(19) 0.0444(8) Uani 1 1 d . . . . .
C3 C -0.7354(4) -1.0366(4) 0.3728(2) 0.0583(10) Uani 1 1 d . . . . .
H3 H -0.787188 -0.980008 0.379008 0.070 Uiso 1 1 calc R U . . .
C4 C -0.6879(4) -1.0739(4) 0.4387(2) 0.0588(10) Uani 1 1 d . . . . .
H4 H -0.709126 -1.042361 0.488322 0.071 Uiso 1 1 calc R U . . .
C5 C -0.6099(4) -1.1566(3) 0.43217(19) 0.0461(8) Uani 1 1 d . . . . .
C6 C -0.5789(6) -1.1999(6) 0.3579(2) 0.0924(19) Uani 1 1 d . . . . .
H6 H -0.525400 -1.255109 0.351709 0.111 Uiso 1 1 calc R U . . .
C7 C -0.6268(6) -1.1621(5) 0.2920(2) 0.0867(18) Uani 1 1 d . . . . .
H7 H -0.603903 -1.191768 0.242472 0.104 Uiso 1 1 calc R U . . .
C8 C -0.5762(3) -1.1999(3) 0.63614(18) 0.0414(7) Uani 1 1 d . . . . .
C9 C -0.4737(3) -1.2596(3) 0.63881(19) 0.0442(8) Uani 1 1 d . . . . .
H9 H -0.446609 -1.280303 0.685770 0.053 Uiso 1 1 calc R U . . .
C10 C -0.4111(3) -1.2884(3) 0.57092(19) 0.0429(7) Uani 1 1 d . . . . .
C11 C -0.4561(4) -1.2548(3) 0.50285(19) 0.0462(8) Uani 1 1 d . . . . .
H11 H -0.416557 -1.271484 0.456389 0.055 Uiso 1 1 calc R U . . .
C12 C -0.5602(4) -1.1961(3) 0.50418(19) 0.0447(8) Uani 1 1 d . . . . .
C13 C -0.8499(3) -1.0966(3) 0.91515(19) 0.0374(7) Uani 1 1 d . . . . .
C14 C -0.7789(3) -1.1224(3) 0.84223(18) 0.0359(7) Uani 1 1 d . . . . .
C15 C -0.6415(3) -1.1166(3) 0.84854(18) 0.0414(7) Uani 1 1 d . . . . .
H15 H -0.592752 -1.095449 0.898268 0.050 Uiso 1 1 calc R U . . .
C16 C -0.5755(3) -1.1415(3) 0.78268(19) 0.0432(8) Uani 1 1 d . . . . .
H16 H -0.483437 -1.138533 0.788426 0.052 Uiso 1 1 calc R U . . .
C17 C -0.6461(3) -1.1713(3) 0.70729(18) 0.0401(7) Uani 1 1 d . . . . .
C18 C -0.7835(4) -1.1747(4) 0.7011(2) 0.0482(8) Uani 1 1 d . . . . .
H18 H -0.832140 -1.193887 0.651389 0.058 Uiso 1 1 calc R U . . .
C19 C -0.8489(3) -1.1502(3) 0.76726(19) 0.0443(8) Uani 1 1 d . . . . .
H19 H -0.940644 -1.152223 0.761686 0.053 Uiso 1 1 calc R U . . .
C20 C -0.3056(4) -1.3569(3) 0.5717(2) 0.0458(8) Uani 1 1 d . . . . .
C21 C -0.3024(4) -1.4486(4) 0.5083(2) 0.0550(9) Uani 1 1 d . . . . .
H21 H -0.364312 -1.464422 0.463757 0.066 Uiso 1 1 calc R U . . .
C22 C -0.2083(5) -1.5162(4) 0.5110(3) 0.0686(12) Uani 1 1 d . . . . .
H22 H -0.207238 -1.577328 0.468273 0.082 Uiso 1 1 calc R U . . .
C23 C -0.1160(5) -1.4939(5) 0.5763(3) 0.0739(13) Uani 1 1 d . . . . .
H23 H -0.053690 -1.540648 0.578208 0.089 Uiso 1 1 calc R U . . .
C24 C -0.1161(5) -1.4021(5) 0.6388(3) 0.0717(12) Uani 1 1 d . . . . .
H24 H -0.052471 -1.386044 0.682578 0.086 Uiso 1 1 calc R U . . .
C25 C -0.2099(4) -1.3334(4) 0.6371(2) 0.0585(10) Uani 1 1 d . . . . .
H25 H -0.209207 -1.271537 0.679681 0.070 Uiso 1 1 calc R U . . .
C51 C -0.1480(4) -0.1730(3) 0.1383(2) 0.0495(8) Uani 1 1 d . . . . .
H51 H -0.151493 -0.109903 0.179129 0.059 Uiso 1 1 calc R U . . .
C52 C -0.2362(4) -0.2829(3) 0.1226(2) 0.0499(9) Uani 1 1 d . U . . .
H52 H -0.310628 -0.309605 0.149453 0.060 Uiso 1 1 calc R U . . .
C53 C -0.0823(3) -0.2730(3) 0.0384(2) 0.0410(7) Uani 1 1 d . . . . .
H53 H -0.033862 -0.294448 -0.003435 0.049 Uiso 1 1 calc R U . . .
C54 C -0.2539(3) -0.4729(3) 0.0239(2) 0.0384(7) Uani 1 1 d . . . . .
C55 C -0.1972(4) -0.5328(3) -0.0359(2) 0.0478(8) Uani 1 1 d . U . . .
H55 H -0.120568 -0.493248 -0.056516 0.057 Uiso 1 1 calc R U . . .
C56 C -0.2597(4) -0.6548(3) -0.0639(2) 0.0554(9) Uani 1 1 d . . . . .
H56 H -0.224749 -0.699195 -0.104121 0.066 Uiso 1 1 calc R U . . .
C57 C -0.3745(4) -0.7107(3) -0.0319(2) 0.0512(9) Uani 1 1 d . . . . .
H57 H -0.417439 -0.792730 -0.049304 0.061 Uiso 1 1 calc R U . . .
C58 C -0.4217(3) -0.6394(3) 0.02666(19) 0.0382(7) Uani 1 1 d . . . . .
C59 C -0.6194(3) -0.8038(3) 0.0457(2) 0.0374(7) Uani 1 1 d . . . . .
H59 H -0.604762 -0.864965 0.007008 0.045 Uiso 1 1 calc R U . . .
N7 N -0.7191(3) -0.8185(2) 0.09028(17) 0.0400(6) Uani 1 1 d . . . . .
C61 C -0.5954(4) -0.6259(3) 0.1232(2) 0.0506(9) Uani 1 1 d . . . . .
H61 H -0.563669 -0.544535 0.147739 0.061 Uiso 1 1 calc R U . . .
C64 C -0.7043(4) -0.7068(3) 0.1391(2) 0.0503(9) Uani 1 1 d . . . . .
H64 H -0.761298 -0.690067 0.177345 0.060 Uiso 1 1 calc R U . . .
N12 N -0.0516(3) -0.1667(2) 0.08557(17) 0.0421(6) Uani 1 1 d . . . . .
Cd1 Cd -0.86955(2) -1.00311(2) 0.08959(2) 0.03004(10) Uani 1 1 d . . . . .
N1 N -0.6209(3) -1.1697(3) 0.56969(15) 0.0447(7) Uani 1 1 d . . . . .
N4 N -0.1941(3) -0.3483(2) 0.05837(16) 0.0386(6) Uani 1 1 d . . . . .
N5 N -0.3638(2) -0.5224(2) 0.05531(16) 0.0364(6) Uani 1 1 d . . . . .
N6 N -0.5398(3) -0.6881(2) 0.06293(16) 0.0385(6) Uani 1 1 d . . . . .
O1 O -0.8368(3) -0.9731(3) 0.23456(14) 0.0554(6) Uani 1 1 d . . . . .
O2 O -0.7299(3) -1.0874(2) 0.16143(13) 0.0526(6) Uani 1 1 d . . . . .
O3 O -0.9755(2) -1.1095(2) 0.90694(15) 0.0503(6) Uani 1 1 d . . . . .
O4 O -0.7767(2) -1.0649(2) 0.97965(13) 0.0506(6) Uani 1 1 d . . . . .
O1W O 0.178(3) 0.156(3) 0.6246(16) 0.165(9) Uani 0.25 1 d . U P A 1
O2W O 0.083(2) 0.059(2) 0.5716(17) 0.141(9) Uani 0.25 1 d . U P B 2
O3W O -0.0282(18) -0.034(2) 0.4779(12) 0.092(6) Uani 0.25 1 d . U P C 3
O4W O 0.0249(16) 0.1062(18) 0.4893(12) 0.106(5) Uani 0.25 1 d . U P D 4
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
N16 C94 H94A 109.5 . .
N16 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
N16 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
N16 C84 H84A 109.5 . .
N16 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
N16 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O9 C88 N16 124.2(7) . .
O9 C88 H88 117.9 . .
N16 C88 H88 117.9 . .
C88 N16 C94 116.8(7) . .
C88 N16 C84 118.2(6) . .
C94 N16 C84 125.0(8) . .
O2 C1 O1 122.7(3) . .
O2 C1 C2 117.9(3) . .
O1 C1 C2 119.4(3) . .
C3 C2 C7 118.0(3) . .
C3 C2 C1 121.3(3) . .
C7 C2 C1 120.7(3) . .
C2 C3 C4 121.0(4) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 121.3(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 117.6(3) . .
C4 C5 C12 120.4(3) . .
C6 C5 C12 122.0(3) . .
C5 C6 C7 120.8(4) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C2 C7 C6 121.2(4) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
N1 C8 C9 122.6(3) . .
N1 C8 C17 116.8(3) . .
C9 C8 C17 120.6(3) . .
C8 C9 C10 119.9(3) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C11 C10 C9 117.2(3) . .
C11 C10 C20 122.1(3) . .
C9 C10 C20 120.6(3) . .
C10 C11 C12 119.9(3) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
N1 C12 C11 122.5(3) . .
N1 C12 C5 116.1(3) . .
C11 C12 C5 121.4(3) . .
O3 C13 O4 125.3(3) . .
O3 C13 C14 118.4(3) . .
O4 C13 C14 116.3(3) . .
C15 C14 C19 118.4(3) . .
C15 C14 C13 120.6(3) . .
C19 C14 C13 121.0(3) . .
C16 C15 C14 121.4(3) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 120.3(3) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 118.2(3) . .
C18 C17 C8 121.2(3) . .
C16 C17 C8 120.6(3) . .
C19 C18 C17 121.2(3) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C14 120.6(3) . .
C18 C19 H19 119.7 . .
C14 C19 H19 119.7 . .
C21 C20 C25 118.5(3) . .
C21 C20 C10 120.8(3) . .
C25 C20 C10 120.6(3) . .
C22 C21 C20 120.6(4) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C23 C22 C21 120.4(4) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 119.8(4) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C25 120.6(4) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 C20 120.1(4) . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
C52 C51 N12 110.4(3) . .
C52 C51 H51 124.8 . .
N12 C51 H51 124.8 . .
C51 C52 N4 106.0(3) . .
C51 C52 H52 127.0 . .
N4 C52 H52 127.0 . .
N12 C53 N4 111.3(3) . .
N12 C53 H53 124.4 . .
N4 C53 H53 124.4 . .
N5 C54 C55 125.0(3) . .
N5 C54 N4 114.0(3) . .
C55 C54 N4 121.0(3) . .
C54 C55 C56 116.9(3) . .
C54 C55 H55 121.5 . .
C56 C55 H55 121.5 . .
C55 C56 C57 120.0(3) . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 117.0(3) . .
C58 C57 H57 121.5 . .
C56 C57 H57 121.5 . .
N5 C58 C57 124.6(3) . .
N5 C58 N6 114.1(3) . .
C57 C58 N6 121.3(3) . .
N7 C59 N6 111.6(3) . .
N7 C59 H59 124.2 . .
N6 C59 H59 124.2 . .
C59 N7 C64 105.8(3) . .
C59 N7 Cd1 124.0(2) . .
C64 N7 Cd1 130.0(2) . .
C64 C61 N6 106.2(3) . .
C64 C61 H61 126.9 . .
N6 C61 H61 126.9 . .
C61 C64 N7 110.0(3) . .
C61 C64 H64 125.0 . .
N7 C64 H64 125.0 . .
C53 N12 C51 105.7(3) . .
C53 N12 Cd1 129.2(2) . 1_665
C51 N12 Cd1 125.0(2) . 1_665
O4 Cd1 O3 123.75(9) 1_554 2_336
O4 Cd1 N12 101.16(10) 1_554 1_445
O3 Cd1 N12 85.81(10) 2_336 1_445
O4 Cd1 N7 83.78(10) 1_554 .
O3 Cd1 N7 82.99(9) 2_336 .
N12 Cd1 N7 168.67(10) 1_445 .
O4 Cd1 O2 89.23(9) 1_554 .
O3 Cd1 O2 146.81(9) 2_336 .
N12 Cd1 O2 91.65(10) 1_445 .
N7 Cd1 O2 98.66(10) . .
O4 Cd1 O1 142.31(9) 1_554 .
O3 Cd1 O1 92.50(9) 2_336 .
N12 Cd1 O1 90.50(10) 1_445 .
N7 Cd1 O1 91.67(10) . .
O2 Cd1 O1 54.40(8) . .
C8 N1 C12 117.9(3) . .
C53 N4 C52 106.6(3) . .
C53 N4 C54 127.8(3) . .
C52 N4 C54 125.5(3) . .
C54 N5 C58 116.5(3) . .
C59 N6 C61 106.4(3) . .
C59 N6 C58 127.1(3) . .
C61 N6 C58 126.5(3) . .
C1 O1 Cd1 88.11(19) . .
C1 O2 Cd1 94.5(2) . .
C13 O3 Cd1 140.5(2) . 2_336
C13 O4 Cd1 118.5(2) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C94 N16 1.368(8) .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C84 N16 1.407(9) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C88 O9 1.219(7) .
C88 N16 1.368(8) .
C88 H88 0.9300 .
C1 O2 1.246(4) .
C1 O1 1.248(4) .
C1 C2 1.504(4) .
C2 C3 1.367(5) .
C2 C7 1.371(6) .
C3 C4 1.386(5) .
C3 H3 0.9300 .
C4 C5 1.376(5) .
C4 H4 0.9300 .
C5 C6 1.376(5) .
C5 C12 1.499(4) .
C6 C7 1.391(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N1 1.342(4) .
C8 C9 1.386(5) .
C8 C17 1.484(4) .
C9 C10 1.395(5) .
C9 H9 0.9300 .
C10 C11 1.388(5) .
C10 C20 1.480(5) .
C11 C12 1.389(5) .
C11 H11 0.9300 .
C12 N1 1.344(4) .
C13 O3 1.250(4) .
C13 O4 1.251(4) .
C13 C14 1.509(4) .
C14 C15 1.385(4) .
C14 C19 1.389(4) .
C15 C16 1.378(4) .
C15 H15 0.9300 .
C16 C17 1.397(4) .
C16 H16 0.9300 .
C17 C18 1.390(5) .
C18 C19 1.377(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.393(5) .
C20 C25 1.394(5) .
C21 C22 1.377(6) .
C21 H21 0.9300 .
C22 C23 1.374(7) .
C22 H22 0.9300 .
C23 C24 1.375(7) .
C23 H23 0.9300 .
C24 C25 1.383(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C51 C52 1.340(5) .
C51 N12 1.376(4) .
C51 H51 0.9300 .
C52 N4 1.380(5) .
C52 H52 0.9300 .
C53 N12 1.306(4) .
C53 N4 1.360(4) .
C53 H53 0.9300 .
C54 N5 1.323(4) .
C54 C55 1.374(5) .
C54 N4 1.426(4) .
C55 C56 1.385(5) .
C55 H55 0.9300 .
C56 C57 1.389(5) .
C56 H56 0.9300 .
C57 C58 1.375(5) .
C57 H57 0.9300 .
C58 N5 1.329(4) .
C58 N6 1.430(4) .
C59 N7 1.308(4) .
C59 N6 1.358(4) .
C59 H59 0.9300 .
N7 C64 1.382(5) .
N7 Cd1 2.305(3) .
C61 C64 1.345(5) .
C61 N6 1.388(5) .
C61 H61 0.9300 .
C64 H64 0.9300 .
N12 Cd1 2.297(3) 1_665
Cd1 O4 2.252(2) 1_554
Cd1 O3 2.271(2) 2_336
Cd1 O2 2.323(2) .
Cd1 O1 2.460(2) .
O3W O3W 1.03(4) 2_556
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_4
O9 C88 N16 C94 179.2(6) .
O9 C88 N16 C84 -0.8(9) .
O2 C1 C2 C3 178.7(4) .
O1 C1 C2 C3 -1.8(5) .
O2 C1 C2 C7 -0.9(6) .
O1 C1 C2 C7 178.5(4) .
C7 C2 C3 C4 -2.1(7) .
C1 C2 C3 C4 178.2(4) .
C2 C3 C4 C5 0.6(7) .
C3 C4 C5 C6 0.9(7) .
C3 C4 C5 C12 -179.7(4) .
C4 C5 C6 C7 -0.8(9) .
C12 C5 C6 C7 179.8(5) .
C3 C2 C7 C6 2.1(8) .
C1 C2 C7 C6 -178.2(5) .
C5 C6 C7 C2 -0.7(10) .
N1 C8 C9 C10 1.2(6) .
C17 C8 C9 C10 178.5(3) .
C8 C9 C10 C11 0.1(5) .
C8 C9 C10 C20 -177.3(3) .
C9 C10 C11 C12 -0.6(5) .
C20 C10 C11 C12 176.7(3) .
C10 C11 C12 N1 0.0(6) .
C10 C11 C12 C5 179.0(3) .
C4 C5 C12 N1 15.0(5) .
C6 C5 C12 N1 -165.6(5) .
C4 C5 C12 C11 -164.0(4) .
C6 C5 C12 C11 15.3(6) .
O3 C13 C14 C15 -176.1(3) .
O4 C13 C14 C15 3.3(5) .
O3 C13 C14 C19 5.1(5) .
O4 C13 C14 C19 -175.6(3) .
C19 C14 C15 C16 -2.1(5) .
C13 C14 C15 C16 179.0(3) .
C14 C15 C16 C17 1.2(6) .
C15 C16 C17 C18 0.1(5) .
C15 C16 C17 C8 -179.1(3) .
N1 C8 C17 C18 32.6(5) .
C9 C8 C17 C18 -144.9(4) .
N1 C8 C17 C16 -148.2(3) .
C9 C8 C17 C16 34.3(5) .
C16 C17 C18 C19 -0.4(6) .
C8 C17 C18 C19 178.8(3) .
C17 C18 C19 C14 -0.6(6) .
C15 C14 C19 C18 1.8(5) .
C13 C14 C19 C18 -179.3(3) .
C11 C10 C20 C21 -38.5(5) .
C9 C10 C20 C21 138.7(4) .
C11 C10 C20 C25 143.5(4) .
C9 C10 C20 C25 -39.2(5) .
C25 C20 C21 C22 1.3(6) .
C10 C20 C21 C22 -176.7(4) .
C20 C21 C22 C23 -0.1(7) .
C21 C22 C23 C24 -1.1(8) .
C22 C23 C24 C25 1.2(8) .
C23 C24 C25 C20 0.0(7) .
C21 C20 C25 C24 -1.2(6) .
C10 C20 C25 C24 176.8(4) .
N12 C51 C52 N4 0.4(4) .
N5 C54 C55 C56 -1.2(5) .
N4 C54 C55 C56 177.9(3) .
C54 C55 C56 C57 0.3(6) .
C55 C56 C57 C58 0.8(6) .
C56 C57 C58 N5 -1.3(5) .
C56 C57 C58 N6 179.5(3) .
N6 C59 N7 C64 0.1(4) .
N6 C59 N7 Cd1 -174.69(19) .
N6 C61 C64 N7 -0.1(4) .
C59 N7 C64 C61 0.0(4) .
Cd1 N7 C64 C61 174.4(2) .
N4 C53 N12 C51 -0.2(4) .
N4 C53 N12 Cd1 175.9(2) 1_665
C52 C51 N12 C53 -0.1(4) .
C52 C51 N12 Cd1 -176.4(3) 1_665
C9 C8 N1 C12 -1.8(5) .
C17 C8 N1 C12 -179.2(3) .
C11 C12 N1 C8 1.2(5) .
C5 C12 N1 C8 -177.8(3) .
N12 C53 N4 C52 0.4(4) .
N12 C53 N4 C54 -176.2(3) .
C51 C52 N4 C53 -0.5(4) .
C51 C52 N4 C54 176.3(3) .
N5 C54 N4 C53 -179.2(3) .
C55 C54 N4 C53 1.6(5) .
N5 C54 N4 C52 4.7(5) .
C55 C54 N4 C52 -174.4(3) .
C55 C54 N5 C58 0.7(5) .
N4 C54 N5 C58 -178.4(3) .
C57 C58 N5 C54 0.6(5) .
N6 C58 N5 C54 179.8(3) .
N7 C59 N6 C61 -0.2(4) .
N7 C59 N6 C58 179.6(3) .
C64 C61 N6 C59 0.2(4) .
C64 C61 N6 C58 -179.6(3) .
N5 C58 N6 C59 179.8(3) .
C57 C58 N6 C59 -1.0(5) .
N5 C58 N6 C61 -0.5(5) .
C57 C58 N6 C61 178.8(3) .
O2 C1 O1 Cd1 4.9(3) .
C2 C1 O1 Cd1 -174.6(3) .
O1 C1 O2 Cd1 -5.2(4) .
C2 C1 O2 Cd1 174.3(3) .
O4 C13 O3 Cd1 75.1(5) 2_336
C14 C13 O3 Cd1 -105.6(4) 2_336
O3 C13 O4 Cd1 -7.9(4) 1_556
C14 C13 O4 Cd1 172.8(2) 1_556
