#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:56:17 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/20/7232078.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_7232078
loop_
_publ_author_name
'Gao, Wei'
'Liu, Feng'
'Pan, Chang-Wei'
'Zhang, Xiu-Mei'
'Liu, Jie-Ping'
'Gao, Qing-Yu'
_publ_section_title
;
 A stable anionic metal--organic framework with open coordinated sites:
 selective separation toward cationic dyes and sensing properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1159
_journal_paper_doi               10.1039/C8CE02060D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C48 H38 Cd3 N6 O17'
_chemical_formula_weight         1308.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-12 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.047(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.960(4)
_cell_length_b                   12.903(2)
_cell_length_c                   24.414(4)
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      3.35
_cell_volume                     4515.6(16)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0780
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24028
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.109
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.449
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0453
_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)+(0.0420P)²+6.9860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5211
_reflns_number_total             7740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce02060d2.cif
_cod_data_source_block           4
_cod_depositor_comments          'Adding full bibliography for 7232078.cif.'
_cod_original_cell_volume        4515.6(15)
_cod_database_code               7232078
_shelx_shelxl_version_number     2014/7
_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   0.866
_shelx_estimated_absorpt_t_max   0.890
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.73235(3) 0.32482(4) 0.77119(2) 0.01966(13) Uani 1 1 d . .
Cd2 Cd 0.62928(3) 0.57193(4) 0.68193(2) 0.01878(13) Uani 1 1 d . .
Cd3 Cd 0.87258(3) 0.58054(4) 0.80870(2) 0.01870(13) Uani 1 1 d . .
O1 O 0.6027(3) 0.2573(3) 0.6675(2) 0.0278(12) Uani 1 1 d . .
O2 O 0.6362(3) 0.1905(4) 0.7632(2) 0.0312(12) Uani 1 1 d . .
O3 O 0.4081(3) -0.0339(3) 0.7566(2) 0.0270(11) Uani 1 1 d . .
O4 O 0.2878(3) -0.0961(3) 0.6558(2) 0.0282(11) Uani 1 1 d . .
O5 O 0.3109(3) 0.3280(4) 0.3614(2) 0.0293(11) Uani 1 1 d . .
O6 O 0.1754(3) 0.2775(4) 0.2647(2) 0.0342(13) Uani 1 1 d . .
O7 O 0.8310(3) 0.2106(4) 0.7601(3) 0.0388(14) Uani 1 1 d . .
O8 O 0.8808(3) 0.2701(4) 0.8617(2) 0.0304(12) Uani 1 1 d . .
O9 O 1.2069(3) 0.3438(4) 1.1563(2) 0.0357(13) Uani 1 1 d . .
O10 O 1.3476(3) 0.2963(3) 1.2477(2) 0.0317(12) Uani 1 1 d . .
O11 O 1.1786(3) -0.0576(4) 0.8349(2) 0.0343(12) Uani 1 1 d . .
O12 O 1.0593(3) 0.0229(4) 0.7403(2) 0.0345(13) Uani 1 1 d . .
O13 O 0.9286(4) 0.4684(4) 0.9003(3) 0.0432(14) Uani 1 1 d . .
H13B H 0.9069 0.4106 0.8798 0.052 Uiso 1 1 d R U
H13C H 0.8999 0.4903 0.9157 0.052 Uiso 1 1 d R U
O14 O 0.7560(3) 0.4718(3) 0.7387(2) 0.0196(10) Uani 1 1 d . .
H14 H 0.7641 0.4547 0.7090 0.029 Uiso 1 1 d R U
O15 O 0.5697(3) 0.4417(4) 0.5992(2) 0.0344(13) Uani 1 1 d . .
H15C H 0.5844 0.3865 0.6227 0.041 Uiso 1 1 d R U
H15D H 0.5131 0.4366 0.5641 0.041 Uiso 1 1 d R U
O16 O 1.3932(4) 0.4114(4) 1.4935(3) 0.0504(16) Uani 1 1 d . .
H16C H 1.3628 0.3847 1.4536 0.061 Uiso 1 1 d R U
H16D H 1.3601 0.4078 1.5076 0.061 Uiso 1 1 d R U
O17 O 0.8995(4) 0.9285(4) 1.4907(3) 0.0566(17) Uani 1 1 d . .
H17C H 0.8684 0.9272 1.5066 0.068 Uiso 1 1 d R U
H17D H 0.9567 0.9372 1.5240 0.068 Uiso 1 1 d R U
N1 N 0.1926(4) 0.0728(5) 0.4460(3) 0.0404(18) Uani 1 1 d . .
N2 N 1.2997(4) 0.0894(4) 1.0558(3) 0.0308(15) Uani 1 1 d . .
N3 N 1.0135(4) 0.6689(4) 0.8848(3) 0.0259(14) Uani 1 1 d . .
N4 N 1.4811(4) 0.8520(4) 1.1069(3) 0.0245(14) Uani 1 1 d . .
N5 N 1.3266(4) 0.4740(5) 0.8214(3) 0.0414(17) Uani 1 1 d . .
H5 H 1.2838 0.4672 0.7780 0.050 Uiso 1 1 calc R U
N6 N 0.8145(4) 0.9707(5) 0.8229(3) 0.0363(16) Uani 1 1 d . .
C1 C 0.5831(4) 0.1996(5) 0.6990(3) 0.0227(16) Uani 1 1 d . .
C2 C 0.4946(4) 0.1392(5) 0.6589(3) 0.0215(16) Uani 1 1 d . .
C3 C 0.4727(5) 0.0745(5) 0.6923(4) 0.0233(15) Uani 1 1 d . .
H3A H 0.514(5) 0.060(5) 0.738(4) 0.028 Uiso 1 1 d . U
C4 C 0.3885(4) 0.0204(5) 0.6554(3) 0.0180(15) Uani 1 1 d . .
C5 C 0.3287(5) 0.0327(5) 0.5851(4) 0.0232(16) Uani 1 1 d . .
H5A H 0.273(5) -0.003(5) 0.563(3) 0.028 Uiso 1 1 d . U
C6 C 0.3463(4) 0.1003(5) 0.5502(3) 0.0208(15) Uani 1 1 d . .
C7 C 0.4309(5) 0.1533(5) 0.5879(4) 0.0218(16) Uani 1 1 d . .
H7A H 0.445(5) 0.194(5) 0.570(4) 0.026 Uiso 1 1 d . U
C8 C 0.2754(4) 0.1189(5) 0.4751(3) 0.0200(15) Uani 1 1 d . .
C9 C 0.2917(4) 0.1829(5) 0.4376(3) 0.0196(15) Uani 1 1 d . .
H9A H 0.349(4) 0.212(5) 0.460(3) 0.024 Uiso 1 1 d . U
C10 C 0.2219(4) 0.1994(5) 0.3680(3) 0.0226(16) Uani 1 1 d . .
C11 C 0.1377(5) 0.1486(6) 0.3380(4) 0.038(2) Uani 1 1 d . .
H11A H 0.088(5) 0.162(5) 0.288(4) 0.046 Uiso 1 1 d . U
C12 C 0.1274(6) 0.0874(7) 0.3791(4) 0.052(3) Uani 1 1 d . .
H12A H 0.066(6) 0.056(6) 0.363(4) 0.063 Uiso 1 1 d . U
C13 C 0.2375(5) 0.2749(5) 0.3281(4) 0.0241(16) Uani 1 1 d . .
C14 C 0.3596(4) -0.0412(5) 0.6918(3) 0.0195(15) Uani 1 1 d . .
C15 C 0.8927(4) 0.2195(5) 0.8228(4) 0.0262(17) Uani 1 1 d . .
C16 C 0.9859(4) 0.1658(5) 0.8552(3) 0.0221(15) Uani 1 1 d . .
C17 C 1.0564(5) 0.1781(5) 0.9251(3) 0.0247(16) Uani 1 1 d . .
H17A H 1.045(4) 0.225(5) 0.952(3) 0.030 Uiso 1 1 d . U
C18 C 1.1412(4) 0.1271(5) 0.9568(3) 0.0198(15) Uani 1 1 d . .
C19 C 1.1536(5) 0.0642(5) 0.9162(4) 0.0245(16) Uani 1 1 d . .
H19A H 1.208(5) 0.028(5) 0.937(3) 0.029 Uiso 1 1 d . U
C20 C 1.0859(4) 0.0559(5) 0.8465(3) 0.0207(15) Uani 1 1 d . .
C21 C 1.0004(4) 0.1076(5) 0.8158(4) 0.0235(16) Uani 1 1 d . .
H21A H 0.953(5) 0.095(5) 0.767(4) 0.028 Uiso 1 1 d . U
C22 C 1.2194(4) 0.1415(5) 1.0311(3) 0.0195(15) Uani 1 1 d . .
C23 C 1.2127(5) 0.2050(5) 1.0729(3) 0.0229(16) Uani 1 1 d . .
H23A H 1.162(5) 0.243(5) 1.057(3) 0.027 Uiso 1 1 d . U
C24 C 1.2872(4) 0.2173(5) 1.1417(3) 0.0195(15) Uani 1 1 d . .
C25 C 1.3677(5) 0.1621(6) 1.1672(4) 0.0282(17) Uani 1 1 d . .
H25A H 1.423(5) 0.168(5) 1.214(4) 0.034 Uiso 1 1 d . U
C26 C 1.3706(5) 0.0998(6) 1.1225(4) 0.035(2) Uani 1 1 d . .
H26A H 1.425(5) 0.057(5) 1.137(4) 0.042 Uiso 1 1 d . U
C27 C 1.2799(5) 0.2919(5) 1.1857(4) 0.0250(17) Uani 1 1 d . .
C28 C 1.1096(5) 0.0005(5) 0.8042(4) 0.0268(17) Uani 1 1 d . .
C29 C 1.0559(5) 0.7089(6) 0.8595(4) 0.036(2) Uani 1 1 d . .
H29A H 1.028(5) 0.705(6) 0.818(4) 0.043 Uiso 1 1 d . U
C30 C 1.1463(5) 0.7472(6) 0.9011(4) 0.034(2) Uani 1 1 d . .
H30A H 1.166(5) 0.768(5) 0.876(4) 0.041 Uiso 1 1 d . U
C31 C 1.1976(4) 0.7436(5) 0.9721(3) 0.0245(17) Uani 1 1 d . .
C32 C 1.1518(5) 0.7028(5) 0.9982(4) 0.0249(17) Uani 1 1 d . .
H32A H 1.176(5) 0.697(5) 1.041(4) 0.030 Uiso 1 1 d . U
C33 C 1.0619(5) 0.6682(5) 0.9535(4) 0.0251(16) Uani 1 1 d . .
H33A H 1.023(5) 0.643(5) 0.964(3) 0.030 Uiso 1 1 d . U
C34 C 1.2956(4) 0.7809(5) 1.0184(3) 0.0239(16) Uani 1 1 d . .
C35 C 1.3405(5) 0.8225(6) 0.9936(4) 0.0305(18) Uani 1 1 d . .
H35A H 1.313(5) 0.820(5) 0.946(4) 0.037 Uiso 1 1 d . U
C36 C 1.4315(5) 0.8565(6) 1.0386(4) 0.0326(19) Uani 1 1 d . .
H36A H 1.462(5) 0.884(5) 1.023(4) 0.039 Uiso 1 1 d . U
C37 C 1.4372(5) 0.8120(6) 1.1307(4) 0.0305(18) Uani 1 1 d . .
H37A H 1.471(5) 0.802(5) 1.178(4) 0.037 Uiso 1 1 d . U
C38 C 1.3472(5) 0.7765(6) 1.0897(4) 0.0330(19) Uani 1 1 d . .
H38A H 1.320(5) 0.743(5) 1.107(4) 0.040 Uiso 1 1 d . U
C40 C 1.3997(6) 0.4101(7) 0.8544(4) 0.042(2) Uani 1 1 d . .
H40A H 1.398(5) 0.359(6) 0.827(4) 0.050 Uiso 1 1 d . U
C41 C 1.4678(6) 0.4191(6) 0.9238(4) 0.039(2) Uani 1 1 d . .
H41A H 1.513(5) 0.371(6) 0.940(4) 0.047 Uiso 1 1 d . U
C42 C 1.4630(5) 0.4947(5) 0.9614(3) 0.0273(17) Uani 1 1 d . .
C43 C 1.3856(6) 0.5589(6) 0.9262(4) 0.040(2) Uani 1 1 d . .
H43A H 1.381(5) 0.622(6) 0.952(4) 0.048 Uiso 1 1 d . U
C44 C 1.3204(6) 0.5482(7) 0.8562(4) 0.047(2) Uani 1 1 d . .
H44A H 1.272(6) 0.586(6) 0.832(4) 0.056 Uiso 1 1 d . U
C45 C 0.8935(6) 0.9173(6) 0.8520(4) 0.042(2) Uani 1 1 d . .
H45A H 0.896(5) 0.871(6) 0.826(4) 0.050 Uiso 1 1 d . U
C46 C 0.9665(5) 0.9263(6) 0.9205(4) 0.0365(19) Uani 1 1 d . .
H46A H 1.025(5) 0.884(5) 0.939(4) 0.044 Uiso 1 1 d . U
C47 C 0.9609(5) 0.9925(5) 0.9628(3) 0.0284(17) Uani 1 1 d . .
C48 C 0.8773(6) 1.0459(6) 0.9317(4) 0.037(2) Uani 1 1 d . .
H48A H 0.869(5) 1.094(6) 0.952(4) 0.045 Uiso 1 1 d . U
C49 C 0.8076(5) 1.0335(6) 0.8625(4) 0.039(2) Uani 1 1 d . .
H49A H 0.754(5) 1.067(6) 0.838(4) 0.047 Uiso 1 1 d . U
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'
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 0.0060 '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'
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
O14 Cd1 O4 93.01(16) . 2_656
O14 Cd1 O8 104.22(16) . .
O4 Cd1 O8 91.39(17) 2_656 .
O14 Cd1 O1 102.38(16) . .
O4 Cd1 O1 119.47(17) 2_656 .
O8 Cd1 O1 137.66(17) . .
O14 Cd1 O2 153.21(15) . .
O4 Cd1 O2 86.61(17) 2_656 .
O8 Cd1 O2 102.58(16) . .
O1 Cd1 O2 55.79(16) . .
O14 Cd1 O7 99.80(17) . .
O4 Cd1 O7 146.10(17) 2_656 .
O8 Cd1 O7 55.11(17) . .
O1 Cd1 O7 88.35(16) . .
O2 Cd1 O7 95.19(18) . .
O14 Cd1 C1 128.14(18) . .
O4 Cd1 C1 102.6(2) 2_656 .
O8 Cd1 C1 124.15(18) . .
O1 Cd1 C1 28.06(18) . .
O2 Cd1 C1 27.85(18) . .
O7 Cd1 C1 93.94(18) . .
O14 Cd1 C15 102.61(18) . .
O4 Cd1 C15 119.2(2) 2_656 .
O8 Cd1 C15 27.91(19) . .
O1 Cd1 C15 113.7(2) . .
O2 Cd1 C15 100.89(18) . .
O7 Cd1 C15 27.23(19) . .
C1 Cd1 C15 111.4(2) . .
O14 Cd1 O3 72.36(14) . 2_656
O4 Cd1 O3 50.14(15) 2_656 2_656
O8 Cd1 O3 140.07(15) . 2_656
O1 Cd1 O3 79.59(15) . 2_656
O2 Cd1 O3 87.23(15) . 2_656
O7 Cd1 O3 163.60(15) . 2_656
C1 Cd1 O3 80.65(16) . 2_656
C15 Cd1 O3 166.68(18) . 2_656
O14 Cd1 Cd2 34.20(10) . .
O4 Cd1 Cd2 79.24(11) 2_656 .
O8 Cd1 Cd2 135.10(12) . .
O1 Cd1 Cd2 82.21(11) . .
O2 Cd1 Cd2 120.29(11) . .
O7 Cd1 Cd2 126.76(13) . .
C1 Cd1 Cd2 100.73(14) . .
C15 Cd1 Cd2 136.50(15) . .
O3 Cd1 Cd2 40.91(9) 2_656 .
O14 Cd2 O10 108.10(16) . 3_767
O14 Cd2 O5 91.49(16) . 3_666
O10 Cd2 O5 90.26(18) 3_767 3_666
O14 Cd2 O15 83.39(16) . .
O10 Cd2 O15 166.84(17) 3_767 .
O5 Cd2 O15 95.96(17) 3_666 .
O14 Cd2 N4 168.19(17) . 4_475
O10 Cd2 N4 83.24(18) 3_767 4_475
O5 Cd2 N4 91.76(18) 3_666 4_475
O15 Cd2 N4 84.98(18) . 4_475
O14 Cd2 O3 81.23(15) . 2_656
O10 Cd2 O3 86.87(17) 3_767 2_656
O5 Cd2 O3 170.91(16) 3_666 2_656
O15 Cd2 O3 88.65(16) . 2_656
N4 Cd2 O3 96.46(18) 4_475 2_656
O14 Cd2 Cd3 37.80(10) . .
O10 Cd2 Cd3 75.34(12) 3_767 .
O5 Cd2 Cd3 73.18(11) 3_666 .
O15 Cd2 Cd3 117.56(12) . .
N4 Cd2 Cd3 153.50(14) 4_475 .
O3 Cd2 Cd3 97.74(11) 2_656 .
O14 Cd2 Cd1 33.59(10) . .
O10 Cd2 Cd1 113.85(12) 3_767 .
O5 Cd2 Cd1 123.44(12) 3_666 .
O15 Cd2 Cd1 72.09(12) . .
N4 Cd2 Cd1 138.95(14) 4_475 .
O3 Cd2 Cd1 50.74(11) 2_656 .
Cd3 Cd2 Cd1 65.834(15) . .
O14 Cd3 O9 92.65(17) . 3_767
O14 Cd3 O12 86.89(16) . 2_756
O9 Cd3 O12 170.98(17) 3_767 2_756
O14 Cd3 O13 90.46(16) . .
O9 Cd3 O13 84.94(19) 3_767 .
O12 Cd3 O13 104.06(19) 2_756 .
O14 Cd3 O6 99.42(16) . 3_666
O9 Cd3 O6 85.82(18) 3_767 3_666
O12 Cd3 O6 85.37(18) 2_756 3_666
O13 Cd3 O6 166.77(18) . 3_666
O14 Cd3 N3 169.03(18) . .
O9 Cd3 N3 96.6(2) 3_767 .
O12 Cd3 N3 84.85(19) 2_756 .
O13 Cd3 N3 84.57(19) . .
O6 Cd3 N3 87.11(18) 3_666 .
O14 Cd3 Cd2 37.85(10) . .
O9 Cd3 Cd2 67.49(12) 3_767 .
O12 Cd3 Cd2 107.52(12) 2_756 .
O13 Cd3 Cd2 114.53(13) . .
O6 Cd3 Cd2 70.21(12) 3_666 .
N3 Cd3 Cd2 152.64(14) . .
C1 O1 Cd1 91.3(4) . .
C1 O2 Cd1 90.2(4) . .
C14 O3 Cd2 125.5(4) . 2_646
C14 O3 Cd1 79.1(4) . 2_646
Cd2 O3 Cd1 88.35(14) 2_646 2_646
C14 O4 Cd1 106.8(4) . 2_646
C13 O5 Cd2 127.3(4) . 3_666
C13 O6 Cd3 127.8(4) . 3_666
C15 O7 Cd1 88.6(4) . .
C15 O8 Cd1 93.4(4) . .
C27 O9 Cd3 134.0(5) . 3_767
C27 O10 Cd2 123.6(4) . 3_767
C28 O12 Cd3 120.2(4) . 2_746
Cd3 O13 H13B 101.7 . .
Cd3 O13 H13C 101.2 . .
H13B O13 H13C 111.4 . .
Cd1 O14 Cd3 124.38(19) . .
Cd1 O14 Cd2 112.21(17) . .
Cd3 O14 Cd2 104.35(17) . .
Cd1 O14 H14 104.7 . .
Cd3 O14 H14 104.7 . .
Cd2 O14 H14 104.7 . .
Cd2 O15 H15C 103.0 . .
Cd2 O15 H15D 125.1 . .
H15C O15 H15D 108.2 . .
H16C O16 H16D 108.6 . .
H17C O17 H17D 108.5 . .
C12 N1 C8 117.6(6) . .
C26 N2 C22 117.9(6) . .
C29 N3 C33 117.3(6) . .
C29 N3 Cd3 117.7(5) . .
C33 N3 Cd3 124.2(4) . .
C37 N4 C36 115.8(6) . .
C37 N4 Cd2 120.7(5) . 4_676
C36 N4 Cd2 123.0(5) . 4_676
C44 N5 C40 119.4(7) . .
C44 N5 H5 120.3 . .
C40 N5 H5 120.3 . .
C49 N6 C45 117.7(7) . .
O2 C1 O1 122.2(6) . .
O2 C1 C2 118.7(6) . .
O1 C1 C2 119.1(6) . .
O2 C1 Cd1 61.9(3) . .
O1 C1 Cd1 60.7(3) . .
C2 C1 Cd1 174.1(5) . .
C3 C2 C7 119.9(6) . .
C3 C2 C1 119.9(6) . .
C7 C2 C1 120.0(6) . .
C2 C3 C4 120.4(6) . .
C2 C3 H3A 123(4) . .
C4 C3 H3A 117(4) . .
C5 C4 C3 118.4(6) . .
C5 C4 C14 120.7(6) . .
C3 C4 C14 120.6(6) . .
C4 C5 C6 122.9(6) . .
C4 C5 H5A 115(4) . .
C6 C5 H5A 122(4) . .
C5 C6 C7 117.8(6) . .
C5 C6 C8 121.0(6) . .
C7 C6 C8 121.2(6) . .
C6 C7 C2 120.5(6) . .
C6 C7 H7A 122(5) . .
C2 C7 H7A 117(5) . .
N1 C8 C9 121.5(6) . .
N1 C8 C6 115.7(6) . .
C9 C8 C6 122.8(6) . .
C8 C9 C10 120.3(6) . .
C8 C9 H9A 118(4) . .
C10 C9 H9A 122(4) . .
C11 C10 C9 117.7(6) . .
C11 C10 C13 121.9(6) . .
C9 C10 C13 120.3(6) . .
C12 C11 C10 118.1(7) . .
C12 C11 H11A 126(4) . .
C10 C11 H11A 116(4) . .
N1 C12 C11 124.8(7) . .
N1 C12 H12A 112(5) . .
C11 C12 H12A 123(5) . .
O6 C13 O5 126.4(6) . .
O6 C13 C10 116.1(6) . .
O5 C13 C10 117.5(6) . .
O4 C14 O3 124.0(6) . .
O4 C14 C4 117.5(6) . .
O3 C14 C4 118.5(6) . .
O7 C15 O8 122.8(6) . .
O7 C15 C16 119.0(7) . .
O8 C15 C16 118.3(6) . .
O7 C15 Cd1 64.1(4) . .
O8 C15 Cd1 58.7(3) . .
C16 C15 Cd1 176.4(5) . .
C21 C16 C17 120.5(6) . .
C21 C16 C15 120.2(6) . .
C17 C16 C15 119.3(6) . .
C18 C17 C16 120.8(6) . .
C18 C17 H17A 121(4) . .
C16 C17 H17A 119(4) . .
C17 C18 C19 117.9(6) . .
C17 C18 C22 122.0(6) . .
C19 C18 C22 120.0(6) . .
C20 C19 C18 121.6(6) . .
C20 C19 H19A 120(4) . .
C18 C19 H19A 119(4) . .
C19 C20 C21 119.2(6) . .
C19 C20 C28 118.7(6) . .
C21 C20 C28 121.8(6) . .
C16 C21 C20 119.9(6) . .
C16 C21 H21A 124(4) . .
C20 C21 H21A 116(4) . .
N2 C22 C23 120.8(6) . .
N2 C22 C18 116.5(6) . .
C23 C22 C18 122.7(6) . .
C22 C23 C24 121.0(6) . .
C22 C23 H23A 122(4) . .
C24 C23 H23A 117(4) . .
C25 C24 C23 118.2(6) . .
C25 C24 C27 121.8(6) . .
C23 C24 C27 120.0(6) . .
C24 C25 C26 118.2(6) . .
C24 C25 H25A 124(4) . .
C26 C25 H25A 118(4) . .
N2 C26 C25 123.9(7) . .
N2 C26 H26A 113(4) . .
C25 C26 H26A 123(4) . .
O9 C27 O10 126.4(7) . .
O9 C27 C24 116.5(6) . .
O10 C27 C24 117.1(6) . .
O11 C28 O12 126.1(7) . .
O11 C28 C20 117.5(6) . .
O12 C28 C20 116.3(6) . .
N3 C29 C30 122.6(7) . .
N3 C29 H29A 117(6) . .
C30 C29 H29A 120(6) . .
C29 C30 C31 120.4(7) . .
C29 C30 H30A 112(5) . .
C31 C30 H30A 128(5) . .
C30 C31 C32 116.6(6) . .
C30 C31 C34 121.9(7) . .
C32 C31 C34 121.5(6) . .
C33 C32 C31 119.3(7) . .
C33 C32 H32A 116(5) . .
C31 C32 H32A 125(5) . .
N3 C33 C32 123.9(7) . .
N3 C33 H33A 108(4) . .
C32 C33 H33A 128(4) . .
C35 C34 C38 116.1(6) . .
C35 C34 C31 122.1(6) . .
C38 C34 C31 121.8(7) . .
C34 C35 C36 120.0(7) . .
C34 C35 H35A 121(4) . .
C36 C35 H35A 119(4) . .
N4 C36 C35 123.9(7) . .
N4 C36 H36A 116(5) . .
C35 C36 H36A 121(5) . .
N4 C37 C38 124.0(7) . .
N4 C37 H37A 118(4) . .
C38 C37 H37A 118(4) . .
C37 C38 C34 120.1(7) . .
C37 C38 H38A 122(5) . .
C34 C38 H38A 117(5) . .
N5 C40 C41 120.9(8) . .
N5 C40 H40A 114(5) . .
C41 C40 H40A 125(5) . .
C40 C41 C42 121.1(8) . .
C40 C41 H41A 112(5) . .
C42 C41 H41A 127(5) . .
C41 C42 C43 116.9(7) . .
C41 C42 C42 122.1(8) . 3_867
C43 C42 C42 121.0(8) . 3_867
C44 C43 C42 119.6(8) . .
C44 C43 H43A 120(4) . .
C42 C43 H43A 120(4) . .
N5 C44 C43 122.0(8) . .
N5 C44 H44A 115(6) . .
C43 C44 H44A 123(6) . .
N6 C45 C46 122.2(8) . .
N6 C45 H45A 118(5) . .
C46 C45 H45A 120(5) . .
C45 C46 C47 120.9(7) . .
C45 C46 H46A 118(4) . .
C47 C46 H46A 121(4) . .
C48 C47 C46 115.8(7) . .
C48 C47 C47 121.1(9) . 3_777
C46 C47 C47 123.1(8) . 3_777
C49 C48 C47 119.9(8) . .
C49 C48 H48A 116(5) . .
C47 C48 H48A 123(5) . .
N6 C49 C48 123.4(7) . .
N6 C49 H49A 111(5) . .
C48 C49 H49A 126(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O14 2.194(4) .
Cd1 O4 2.263(4) 2_656
Cd1 O8 2.323(4) .
Cd1 O1 2.342(4) .
Cd1 O2 2.369(4) .
Cd1 O7 2.441(5) .
Cd1 C1 2.686(6) .
Cd1 C15 2.712(7) .
Cd1 O3 2.844(5) 2_656
Cd1 Cd2 3.6717(8) .
Cd2 O14 2.229(4) .
Cd2 O10 2.270(5) 3_767
Cd2 O5 2.305(5) 3_666
Cd2 O15 2.333(5) .
Cd2 N4 2.351(5) 4_475
Cd2 O3 2.406(5) 2_656
Cd2 Cd3 3.5198(11) .
Cd3 O14 2.227(4) .
Cd3 O9 2.278(5) 3_767
Cd3 O12 2.290(5) 2_756
Cd3 O13 2.322(5) .
Cd3 O6 2.335(5) 3_666
Cd3 N3 2.344(5) .
O1 C1 1.264(8) .
O2 C1 1.255(8) .
O3 C14 1.268(7) .
O3 Cd2 2.405(5) 2_646
O3 Cd1 2.844(5) 2_646
O4 C14 1.254(8) .
O4 Cd1 2.263(4) 2_646
O5 C13 1.255(8) .
O5 Cd2 2.305(5) 3_666
O6 C13 1.249(8) .
O6 Cd3 2.335(5) 3_666
O7 C15 1.242(8) .
O8 C15 1.272(8) .
O9 C27 1.245(8) .
O9 Cd3 2.278(5) 3_767
O10 C27 1.247(8) .
O10 Cd2 2.270(5) 3_767
O11 C28 1.241(8) .
O12 C28 1.277(8) .
O12 Cd3 2.290(5) 2_746
O13 H13B 0.8499 .
O13 H13C 0.8500 .
O14 H14 0.8503 .
O15 H15C 0.8500 .
O15 H15D 0.8500 .
O16 H16C 0.8500 .
O16 H16D 0.8502 .
O17 H17C 0.8499 .
O17 H17D 0.8502 .
N1 C12 1.331(9) .
N1 C8 1.340(8) .
N2 C26 1.339(9) .
N2 C22 1.359(8) .
N3 C29 1.340(9) .
N3 C33 1.346(9) .
N4 C37 1.334(9) .
N4 C36 1.336(9) .
N4 Cd2 2.351(5) 4_676
N5 C44 1.328(11) .
N5 C40 1.334(10) .
N5 H5 0.8600 .
N6 C49 1.324(10) .
N6 C45 1.333(10) .
C1 C2 1.488(9) .
C2 C3 1.380(9) .
C2 C7 1.399(9) .
C3 C4 1.394(9) .
C3 H3A 0.92(7) .
C4 C5 1.379(9) .
C4 C14 1.499(9) .
C5 C6 1.384(9) .
C5 H5A 0.92(6) .
C6 C7 1.392(9) .
C6 C8 1.493(9) .
C7 H7A 0.81(6) .
C8 C9 1.387(9) .
C9 C10 1.393(9) .
C9 H9A 0.91(6) .
C10 C11 1.386(9) .
C10 C13 1.518(9) .
C11 C12 1.375(11) .
C11 H11A 1.01(7) .
C12 H12A 1.00(8) .
C15 C16 1.520(9) .
C16 C21 1.363(9) .
C16 C17 1.391(9) .
C17 C18 1.390(9) .
C17 H17A 1.01(7) .
C18 C19 1.397(9) .
C18 C22 1.493(8) .
C19 C20 1.377(9) .
C19 H19A 0.91(6) .
C20 C21 1.407(9) .
C20 C28 1.512(9) .
C21 H21A 0.98(7) .
C22 C23 1.369(9) .
C23 C24 1.389(9) .
C23 H23A 0.89(6) .
C24 C25 1.377(9) .
C24 C27 1.506(9) .
C25 C26 1.381(10) .
C25 H25A 0.97(7) .
C26 H26A 0.98(7) .
C29 C30 1.387(10) .
C29 H29A 0.81(7) .
C30 C31 1.389(10) .
C30 H30A 0.92(7) .
C31 C32 1.411(10) .
C31 C34 1.487(9) .
C32 C33 1.369(9) .
C32 H32A 0.86(7) .
C33 H33A 0.94(7) .
C34 C35 1.376(10) .
C34 C38 1.397(10) .
C35 C36 1.381(9) .
C35 H35A 0.94(7) .
C36 H36A 0.91(7) .
C37 C38 1.369(9) .
C37 H37A 0.93(7) .
C38 H38A 0.92(7) .
C40 C41 1.373(11) .
C40 H40A 0.93(8) .
C41 C42 1.375(10) .
C41 H41A 0.90(7) .
C42 C43 1.386(10) .
C42 C42 1.523(14) 3_867
C43 C44 1.378(11) .
C43 H43A 1.06(7) .
C44 H44A 0.86(8) .
C45 C46 1.374(11) .
C45 H45A 0.89(8) .
C46 C47 1.391(10) .
C46 H46A 1.01(7) .
C47 C48 1.390(10) .
C47 C47 1.494(13) 3_777
C48 C49 1.377(11) .
C48 H48A 0.86(7) .
C49 H49A 0.89(7) .
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
Cd1 O2 C1 O1 7.5(7) . .
Cd1 O2 C1 C2 -173.3(5) . .
Cd1 O1 C1 O2 -7.6(7) . .
Cd1 O1 C1 C2 173.3(5) . .
O2 C1 C2 C3 -0.2(10) . .
O1 C1 C2 C3 178.9(6) . .
O2 C1 C2 C7 175.4(6) . .
O1 C1 C2 C7 -5.4(10) . .
C7 C2 C3 C4 2.0(10) . .
C1 C2 C3 C4 177.7(6) . .
C2 C3 C4 C5 0.6(10) . .
C2 C3 C4 C14 -173.6(6) . .
C3 C4 C5 C6 -3.6(10) . .
C14 C4 C5 C6 170.6(6) . .
C4 C5 C6 C7 3.8(10) . .
C4 C5 C6 C8 -173.9(6) . .
C5 C6 C7 C2 -1.1(10) . .
C8 C6 C7 C2 176.6(6) . .
C3 C2 C7 C6 -1.8(10) . .
C1 C2 C7 C6 -177.4(6) . .
C12 N1 C8 C9 2.5(12) . .
C12 N1 C8 C6 180.0(7) . .
C5 C6 C8 N1 5.2(10) . .
C7 C6 C8 N1 -172.4(6) . .
C5 C6 C8 C9 -177.4(6) . .
C7 C6 C8 C9 5.0(10) . .
N1 C8 C9 C10 -1.0(11) . .
C6 C8 C9 C10 -178.3(6) . .
C8 C9 C10 C11 -1.1(10) . .
C8 C9 C10 C13 176.0(6) . .
C9 C10 C11 C12 1.6(12) . .
C13 C10 C11 C12 -175.4(8) . .
C8 N1 C12 C11 -2.0(15) . .
C10 C11 C12 N1 -0.1(15) . .
Cd3 O6 C13 O5 -32.3(10) 3_666 .
Cd3 O6 C13 C10 148.0(4) 3_666 .
Cd2 O5 C13 O6 -11.3(10) 3_666 .
Cd2 O5 C13 C10 168.5(4) 3_666 .
C11 C10 C13 O6 -9.9(10) . .
C9 C10 C13 O6 173.2(6) . .
C11 C10 C13 O5 170.3(7) . .
C9 C10 C13 O5 -6.6(10) . .
Cd1 O4 C14 O3 -0.7(7) 2_646 .
Cd1 O4 C14 C4 -179.7(4) 2_646 .
Cd2 O3 C14 O4 -79.5(7) 2_646 .
Cd1 O3 C14 O4 0.5(6) 2_646 .
Cd2 O3 C14 C4 99.6(6) 2_646 .
Cd1 O3 C14 C4 179.6(5) 2_646 .
C5 C4 C14 O4 12.8(9) . .
C3 C4 C14 O4 -173.2(6) . .
C5 C4 C14 O3 -166.3(6) . .
C3 C4 C14 O3 7.7(9) . .
Cd1 O7 C15 O8 3.6(7) . .
Cd1 O7 C15 C16 -177.9(6) . .
Cd1 O8 C15 O7 -3.8(7) . .
Cd1 O8 C15 C16 177.7(5) . .
O7 C15 C16 C21 -1.0(10) . .
O8 C15 C16 C21 177.5(6) . .
O7 C15 C16 C17 178.0(6) . .
O8 C15 C16 C17 -3.5(10) . .
C21 C16 C17 C18 -3.4(11) . .
C15 C16 C17 C18 177.6(6) . .
C16 C17 C18 C19 0.7(10) . .
C16 C17 C18 C22 177.9(6) . .
C17 C18 C19 C20 2.7(10) . .
C22 C18 C19 C20 -174.5(6) . .
C18 C19 C20 C21 -3.4(10) . .
C18 C19 C20 C28 170.4(6) . .
C17 C16 C21 C20 2.7(10) . .
C15 C16 C21 C20 -178.4(6) . .
C19 C20 C21 C16 0.7(10) . .
C28 C20 C21 C16 -172.9(6) . .
C26 N2 C22 C23 2.0(10) . .
C26 N2 C22 C18 -179.2(6) . .
C17 C18 C22 N2 -178.3(6) . .
C19 C18 C22 N2 -1.2(9) . .
C17 C18 C22 C23 0.5(10) . .
C19 C18 C22 C23 177.6(7) . .
N2 C22 C23 C24 -0.6(11) . .
C18 C22 C23 C24 -179.4(6) . .
C22 C23 C24 C25 -1.3(10) . .
C22 C23 C24 C27 176.8(6) . .
C23 C24 C25 C26 1.7(11) . .
C27 C24 C25 C26 -176.3(7) . .
C22 N2 C26 C25 -1.6(12) . .
C24 C25 C26 N2 -0.3(12) . .
Cd3 O9 C27 O10 -27.4(11) 3_767 .
Cd3 O9 C27 C24 153.3(5) 3_767 .
Cd2 O10 C27 O9 -15.7(10) 3_767 .
Cd2 O10 C27 C24 163.6(4) 3_767 .
C25 C24 C27 O9 174.4(7) . .
C23 C24 C27 O9 -3.5(10) . .
C25 C24 C27 O10 -4.9(10) . .
C23 C24 C27 O10 177.1(6) . .
Cd3 O12 C28 O11 -51.2(9) 2_746 .
Cd3 O12 C28 C20 124.5(5) 2_746 .
C19 C20 C28 O11 18.5(10) . .
C21 C20 C28 O11 -167.9(6) . .
C19 C20 C28 O12 -157.6(6) . .
C21 C20 C28 O12 16.0(10) . .
C33 N3 C29 C30 0.9(12) . .
Cd3 N3 C29 C30 -168.9(6) . .
N3 C29 C30 C31 1.1(13) . .
C29 C30 C31 C32 -2.0(11) . .
C29 C30 C31 C34 178.1(7) . .
C30 C31 C32 C33 0.9(10) . .
C34 C31 C32 C33 -179.2(6) . .
C29 N3 C33 C32 -2.1(11) . .
Cd3 N3 C33 C32 167.0(5) . .
C31 C32 C33 N3 1.2(11) . .
C30 C31 C34 C35 1.0(11) . .
C32 C31 C34 C35 -178.9(7) . .
C30 C31 C34 C38 -179.5(7) . .
C32 C31 C34 C38 0.6(11) . .
C38 C34 C35 C36 0.2(11) . .
C31 C34 C35 C36 179.7(7) . .
C37 N4 C36 C35 -0.2(11) . .
Cd2 N4 C36 C35 -172.6(6) 4_676 .
C34 C35 C36 N4 0.0(12) . .
C36 N4 C37 C38 0.2(11) . .
Cd2 N4 C37 C38 172.8(6) 4_676 .
N4 C37 C38 C34 0.0(13) . .
C35 C34 C38 C37 -0.2(11) . .
C31 C34 C38 C37 -179.7(7) . .
C44 N5 C40 C41 0.9(13) . .
N5 C40 C41 C42 -0.4(13) . .
C40 C41 C42 C43 1.5(12) . .
C40 C41 C42 C42 179.1(8) . 3_867
C41 C42 C43 C44 -3.1(12) . .
C42 C42 C43 C44 179.3(8) 3_867 .
C40 N5 C44 C43 -2.6(13) . .
C42 C43 C44 N5 3.7(14) . .
C49 N6 C45 C46 -0.4(12) . .
N6 C45 C46 C47 -0.1(13) . .
C45 C46 C47 C48 1.1(12) . .
C45 C46 C47 C47 -178.1(8) . 3_777
C46 C47 C48 C49 -1.7(11) . .
C47 C47 C48 C49 177.6(8) 3_777 .
C45 N6 C49 C48 -0.3(12) . .
C47 C48 C49 N6 1.4(13) . .
