#------------------------------------------------------------------------------
#$Date: 2018-01-03 07:48:44 +0200 (Wed, 03 Jan 2018) $
#$Revision: 204682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229849.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_7229849
loop_
_publ_author_name
'Huang, Qi'
'Huang, Ji-Han'
'Gu, Lei'
'Ruan, Jia-xin'
'Yu, Ying-Hui'
'Gao, Jin-Sheng'
_publ_section_title
;
 Two new luminescence cadmium coordination polymers constructed by
 4,4′-di(4H-1,2,4-triazol-4-yl)-1,1′-biphenyl and
 polycarboxylic acids: syntheses, structures, Fe3+ identifying and
 photo-degradable properties
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              557
_journal_paper_doi               10.1039/C7RA10855A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C42 H32 Cd3 N9 O16, H2 O'
_chemical_formula_sum            'C42 H34 Cd3 N9 O17'
_chemical_formula_weight         1273.98
_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
;
2017-09-30 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.188(2)
_cell_length_b                   28.963(6)
_cell_length_c                   16.627(5)
_cell_measurement_reflns_used    37214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.99
_cell_volume                     4346(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32304
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0216P)²+2.2627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6515
_reflns_number_total             7632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra10855a2.cif
_cod_data_source_block           h560
_cod_original_cell_volume        4346.3(19)
_cod_database_code               7229849
_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   0.733
_shelx_estimated_absorpt_t_max   0.760
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
C1 C 0.1732(3) 0.53040(9) 0.36860(19) 0.0194(6) Uani 1 1 d . .
C2 C 0.2829(3) 0.54852(9) 0.3509(2) 0.0260(7) Uani 1 1 d . .
H2 H 0.2754 0.5789 0.3314 0.031 Uiso 1 1 calc R U
C3 C 0.4023(3) 0.52249(9) 0.3617(2) 0.0264(7) Uani 1 1 d . .
H3 H 0.4751 0.5356 0.3500 0.032 Uiso 1 1 calc R U
C4 C 0.4160(3) 0.47652(9) 0.3902(2) 0.0201(6) Uani 1 1 d . .
C5 C 0.3060(3) 0.45781(9) 0.40691(19) 0.0194(6) Uani 1 1 d . .
H5 H 0.3137 0.4272 0.4258 0.023 Uiso 1 1 calc R U
C6 C 0.1838(3) 0.48388(9) 0.39604(19) 0.0192(6) Uani 1 1 d . .
C7 C 0.0497(3) 0.56275(9) 0.3568(2) 0.0225(6) Uani 1 1 d . .
C8 C 0.5504(3) 0.44926(9) 0.4032(2) 0.0214(6) Uani 1 1 d . .
C9 C 0.0609(3) 0.46079(9) 0.4071(2) 0.0218(6) Uani 1 1 d . .
C10 C 0.5903(3) 1.30746(9) 0.6339(2) 0.0223(6) Uani 1 1 d . .
C11 C 0.6860(3) 1.32552(10) 0.6039(2) 0.0271(7) Uani 1 1 d . .
H11 H 0.6626 1.3532 0.5719 0.033 Uiso 1 1 calc R U
C12 C 0.8157(3) 1.30290(10) 0.6209(2) 0.0271(7) Uani 1 1 d . .
H12 H 0.8792 1.3154 0.6007 0.033 Uiso 1 1 calc R U
C13 C 0.8514(3) 1.26117(9) 0.6685(2) 0.0236(6) Uani 1 1 d . .
C14 C 0.7511(3) 1.24183(9) 0.6932(2) 0.0230(6) Uani 1 1 d . .
H14 H 0.7723 1.2133 0.7220 0.028 Uiso 1 1 calc R U
C15 C 0.6199(3) 1.26382(9) 0.6762(2) 0.0207(6) Uani 1 1 d . .
C16 C 0.4629(3) 1.33800(9) 0.6225(2) 0.0256(7) Uani 1 1 d . .
C17 C 1.0003(3) 1.23992(10) 0.6954(2) 0.0282(7) Uani 1 1 d . .
C18 C 0.5104(3) 1.24023(9) 0.6999(2) 0.0226(6) Uani 1 1 d . .
C19 C 0.1590(3) 0.70214(9) 0.5804(2) 0.0289(7) Uani 1 1 d . .
H19 H 0.2599 0.7077 0.6149 0.035 Uiso 1 1 calc R U
C20 C -0.0762(3) 0.71226(9) 0.5064(2) 0.0293(7) Uani 1 1 d . .
H20 H -0.1696 0.7259 0.4800 0.035 Uiso 1 1 calc R U
C21 C 0.0733(3) 0.78409(9) 0.5705(2) 0.0282(7) Uani 1 1 d . .
C22 C 0.1584(4) 0.80709(11) 0.5396(3) 0.0469(10) Uani 1 1 d . .
H22 H 0.2018 0.7914 0.5092 0.056 Uiso 1 1 calc R U
C23 C 0.1785(4) 0.85435(11) 0.5547(3) 0.0507(11) Uani 1 1 d . .
H23 H 0.2363 0.8703 0.5340 0.061 Uiso 1 1 calc R U
C24 C 0.1150(4) 0.87835(10) 0.5997(2) 0.0331(8) Uani 1 1 d . .
C25 C 0.0289(4) 0.85401(10) 0.6298(2) 0.0354(8) Uani 1 1 d . .
H25 H -0.0145 0.8694 0.6605 0.042 Uiso 1 1 calc R U
C26 C 0.0069(4) 0.80680(10) 0.6145(2) 0.0326(7) Uani 1 1 d . .
H26 H -0.0523 0.7907 0.6339 0.039 Uiso 1 1 calc R U
C27 C 0.1404(4) 0.92891(10) 0.6140(2) 0.0334(8) Uani 1 1 d . .
C28 C 0.2727(4) 0.94794(11) 0.6250(3) 0.0466(10) Uani 1 1 d . .
H28 H 0.3468 0.9285 0.6268 0.056 Uiso 1 1 calc R U
C29 C 0.2968(4) 0.99473(11) 0.6332(3) 0.0449(9) Uani 1 1 d . .
H29 H 0.3869 1.0068 0.6417 0.054 Uiso 1 1 calc R U
C30 C 0.1864(4) 1.02368(10) 0.6288(2) 0.0335(8) Uani 1 1 d . .
C31 C 0.0562(4) 1.00609(10) 0.6227(2) 0.0348(8) Uani 1 1 d . .
H31 H -0.0158 1.0257 0.6233 0.042 Uiso 1 1 calc R U
C32 C 0.0346(4) 0.95872(10) 0.6156(2) 0.0348(8) Uani 1 1 d . .
H32 H -0.0525 0.9466 0.6119 0.042 Uiso 1 1 calc R U
C33 C 0.1962(4) 1.10570(10) 0.6833(2) 0.0336(8) Uani 1 1 d . .
H33 H 0.1604 1.1009 0.7249 0.040 Uiso 1 1 calc R U
C34 C 0.2658(5) 1.09535(11) 0.5817(3) 0.0479(10) Uani 1 1 d . .
H34 H 0.2879 1.0813 0.5391 0.057 Uiso 1 1 calc R U
C35 C 0.4303(3) 1.30852(9) 0.8612(2) 0.0277(7) Uani 1 1 d . .
H35 H 0.4489 1.3213 0.8162 0.033 Uiso 1 1 calc R U
C36 C 0.4015(4) 1.29993(10) 0.9811(2) 0.0379(8) Uani 1 1 d . .
H36 H 0.3970 1.3061 1.0346 0.046 Uiso 1 1 calc R U
C37 C 0.4623(3) 1.38014(9) 0.9535(2) 0.0271(7) Uani 1 1 d . .
C38 C 0.3779(4) 1.41089(10) 0.8869(2) 0.0392(8) Uani 1 1 d . .
H38 H 0.3108 1.4004 0.8295 0.047 Uiso 1 1 calc R U
C39 C 0.3934(4) 1.45784(10) 0.9061(2) 0.0383(8) Uani 1 1 d . .
H39 H 0.3354 1.4786 0.8607 0.046 Uiso 1 1 calc R U
C40 C 0.4927(3) 1.47468(9) 0.9904(2) 0.0257(7) Uani 1 1 d . .
C41 C 0.5780(4) 1.44249(10) 1.0554(2) 0.0407(9) Uani 1 1 d . .
H41 H 0.6470 1.4527 1.1125 0.049 Uiso 1 1 calc R U
C42 C 0.5635(4) 1.39549(10) 1.0376(2) 0.0399(9) Uani 1 1 d . .
H42 H 0.6219 1.3746 1.0823 0.048 Uiso 1 1 calc R U
Cd1 Cd 0.17716(2) 0.58336(2) 0.57784(2) 0.02049(6) Uani 1 1 d . .
Cd2 Cd 0.29510(2) 1.21180(2) 0.74976(2) 0.02009(6) Uani 1 1 d . .
Cd3 Cd 0.21533(2) 1.38594(2) 0.59133(2) 0.02358(6) Uani 1 1 d . .
N1 N 0.0521(3) 0.73503(7) 0.55445(18) 0.0264(6) Uani 1 1 d . .
N2 N 0.1007(3) 0.66168(7) 0.55022(17) 0.0248(6) Uani 1 1 d . .
N3 N -0.0510(3) 0.66857(7) 0.50226(18) 0.0263(6) Uani 1 1 d . .
N4 N 0.2110(3) 1.07273(8) 0.63108(19) 0.0321(6) Uani 1 1 d . .
N5 N 0.2393(3) 1.14535(8) 0.66709(19) 0.0303(6) Uani 1 1 d . .
N6 N 0.2836(4) 1.13909(9) 0.6012(2) 0.0432(8) Uani 1 1 d . .
N7 N 0.4396(3) 1.33154(7) 0.93491(18) 0.0266(6) Uani 1 1 d . .
N8 N 0.3913(3) 1.26596(8) 0.86315(18) 0.0308(6) Uani 1 1 d . .
N9 N 0.3725(3) 1.26024(8) 0.9407(2) 0.0394(7) Uani 1 1 d . .
O1 O 0.0398(2) 0.57696(7) 0.42581(14) 0.0270(5) Uani 1 1 d . .
O2 O -0.0309(3) 0.57670(9) 0.27930(17) 0.0516(7) Uani 1 1 d . .
O3 O 0.6524(2) 0.47114(6) 0.39620(16) 0.0317(5) Uani 1 1 d . .
O4 O 0.5620(2) 0.40720(6) 0.42074(16) 0.0318(5) Uani 1 1 d . .
O5 O 0.0863(2) 0.42200(7) 0.44664(16) 0.0318(5) Uani 1 1 d . .
O6 O -0.0649(2) 0.47788(7) 0.37377(18) 0.0384(6) Uani 1 1 d . .
O7 O 0.5502(2) 1.20558(7) 0.75110(16) 0.0325(5) Uani 1 1 d . .
O8 O 0.3812(2) 1.25587(7) 0.66630(16) 0.0319(5) Uani 1 1 d . .
O9 O 0.4642(2) 1.35589(8) 0.69069(17) 0.0393(6) Uani 1 1 d . .
O10 O 0.3658(2) 1.34703(8) 0.54295(16) 0.0363(5) Uani 1 1 d . .
O11 O 1.0872(2) 1.25975(7) 0.67244(18) 0.0374(6) Uani 1 1 d . .
O12 O 1.0378(3) 1.20446(9) 0.7421(2) 0.0566(8) Uani 1 1 d . .
O13 O 0.3112(3) 0.61091(8) 0.72796(16) 0.0442(6) Uani 1 1 d . .
H131 H 0.3634 0.6352 0.7378 0.066 Uiso 1 1 d R U
H132 H 0.2415 0.6153 0.7416 0.066 Uiso 1 1 d R U
O14 O 0.3523(3) 1.16109(7) 0.86942(16) 0.0385(6) Uani 1 1 d . .
H141 H 0.3521 1.1708 0.9176 0.058 Uiso 1 1 d R U
H142 H 0.4127 1.1387 0.8823 0.058 Uiso 1 1 d R U
O15 O 0.1760(2) 1.35060(7) 0.70343(15) 0.0313(5) Uani 1 1 d . .
H151 H 0.1148 1.3686 0.7089 0.047 Uiso 1 1 d R U
H152 H 0.1377 1.3239 0.6880 0.047 Uiso 1 1 d R U
O16 O 0.2801(2) 1.45305(6) 0.66739(17) 0.0349(5) Uani 1 1 d . .
H162 H 0.3078 1.4733 0.6414 0.052 Uiso 1 1 d R U
H161 H 0.2053 1.4631 0.6719 0.052 Uiso 1 1 d R U
O17 O 0.0478(4) 0.62190(10) 0.7333(3) 0.0762(10) Uani 1 1 d . .
H171 H 0.1021 0.6101 0.7850 0.114 Uiso 1 1 d R U
H172 H 0.0270 0.6496 0.7402 0.114 Uiso 1 1 d R 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'
H H 0.0000 0.0000 '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'
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
C2 C1 C6 118.9(2) . .
C2 C1 C7 116.4(2) . .
C6 C1 C7 124.8(2) . .
C3 C2 C1 121.2(3) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 120.7(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 118.6(2) . .
C5 C4 C8 122.2(2) . .
C3 C4 C8 119.3(2) . .
C4 C5 C6 121.3(2) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 119.3(2) . .
C5 C6 C9 119.2(2) . .
C1 C6 C9 121.4(2) . .
O2 C7 O1 123.1(3) . .
O2 C7 C1 116.9(3) . .
O1 C7 C1 119.8(3) . .
O4 C8 O3 121.2(2) . .
O4 C8 C4 121.8(2) . .
O3 C8 C4 117.0(2) . .
O6 C9 O5 120.4(2) . .
O6 C9 C6 121.0(2) . .
O5 C9 C6 118.5(2) . .
C11 C10 C15 119.6(2) . .
C11 C10 C16 116.2(2) . .
C15 C10 C16 124.2(2) . .
C12 C11 C10 120.9(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 120.0(3) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 119.0(3) . .
C14 C13 C17 121.9(3) . .
C12 C13 C17 119.0(3) . .
C13 C14 C15 121.9(3) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C14 C15 C10 118.5(2) . .
C14 C15 C18 119.9(2) . .
C10 C15 C18 121.5(2) . .
O9 C16 O10 122.9(3) . .
O9 C16 C10 119.1(3) . .
O10 C16 C10 117.8(3) . .
O9 C16 Cd3 64.85(16) . .
O10 C16 Cd3 58.95(15) . .
C10 C16 Cd3 174.1(2) . .
O12 C17 O11 121.0(3) . .
O12 C17 C13 120.2(3) . .
O11 C17 C13 118.7(3) . .
O8 C18 O7 122.3(3) . .
O8 C18 C15 118.1(3) . .
O7 C18 C15 119.6(2) . .
N2 C19 N1 110.7(3) . .
N2 C19 H19 124.6 . .
N1 C19 H19 124.6 . .
N3 C20 N1 110.3(3) . .
N3 C20 H20 124.9 . .
N1 C20 H20 124.9 . .
C22 C21 C26 121.4(3) . .
C22 C21 N1 118.4(3) . .
C26 C21 N1 120.1(3) . .
C21 C22 C23 118.5(3) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
C24 C23 C22 121.7(3) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C25 118.2(3) . .
C23 C24 C27 119.4(3) . .
C25 C24 C27 122.4(3) . .
C24 C25 C26 120.6(3) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C21 C26 C25 119.4(3) . .
C21 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C28 C27 C32 117.7(3) . .
C28 C27 C24 119.9(3) . .
C32 C27 C24 122.4(3) . .
C29 C28 C27 121.5(3) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C30 119.5(3) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C31 120.8(3) . .
C29 C30 N4 118.1(3) . .
C31 C30 N4 121.1(3) . .
C30 C31 C32 118.7(3) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
C31 C32 C27 121.5(3) . .
C31 C32 H32 119.2 . .
C27 C32 H32 119.2 . .
N5 C33 N4 110.1(3) . .
N5 C33 H33 125.0 . .
N4 C33 H33 125.0 . .
N6 C34 N4 111.6(3) . .
N6 C34 H34 124.2 . .
N4 C34 H34 124.2 . .
N8 C35 N7 109.7(3) . .
N8 C35 H35 125.1 . .
N7 C35 H35 125.1 . .
N9 C36 N7 111.2(3) . .
N9 C36 H36 124.4 . .
N7 C36 H36 124.4 . .
C38 C37 C42 120.5(3) . .
C38 C37 N7 119.0(3) . .
C42 C37 N7 120.5(3) . .
C37 C38 C39 119.3(3) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C40 C39 C38 122.0(3) . .
C40 C39 H39 119.0 . .
C38 C39 H39 119.0 . .
C39 C40 C41 116.9(3) . .
C39 C40 C40 121.1(3) . 3_687
C41 C40 C40 122.0(4) . 3_687
C40 C41 C42 121.9(3) . .
C40 C41 H41 119.1 . .
C42 C41 H41 119.1 . .
C37 C42 C41 119.4(3) . .
C37 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
O3 Cd1 O1 100.40(8) 3_666 .
O3 Cd1 O13 91.03(9) 3_666 .
O1 Cd1 O13 164.94(7) . .
O3 Cd1 N2 150.23(8) 3_666 .
O1 Cd1 N2 83.37(8) . .
O13 Cd1 N2 81.86(8) . .
O3 Cd1 O6 82.20(7) 3_666 3_566
O1 Cd1 O6 99.65(8) . 3_566
O13 Cd1 O6 91.54(9) . 3_566
N2 Cd1 O6 126.62(8) . 3_566
O3 Cd1 O5 131.29(7) 3_666 3_566
O1 Cd1 O5 75.77(8) . 3_566
O13 Cd1 O5 103.98(8) . 3_566
N2 Cd1 O5 78.39(7) . 3_566
O6 Cd1 O5 51.89(6) 3_566 3_566
N5 Cd2 N8 164.89(9) . .
N5 Cd2 O14 82.86(9) . .
N8 Cd2 O14 83.48(9) . .
N5 Cd2 O8 99.24(9) . .
N8 Cd2 O8 88.84(9) . .
O14 Cd2 O8 147.33(8) . .
N5 Cd2 O11 105.04(9) . 1_455
N8 Cd2 O11 88.76(9) . 1_455
O14 Cd2 O11 130.27(8) . 1_455
O8 Cd2 O11 81.01(7) . 1_455
N5 Cd2 O12 86.38(10) . 1_455
N8 Cd2 O12 97.71(10) . 1_455
O14 Cd2 O12 80.50(8) . 1_455
O8 Cd2 O12 132.09(7) . 1_455
O11 Cd2 O12 51.96(7) 1_455 1_455
N5 Cd2 O7 85.13(8) . .
N8 Cd2 O7 89.79(9) . .
O14 Cd2 O7 95.55(8) . .
O8 Cd2 O7 52.58(7) . .
O11 Cd2 O7 133.59(7) 1_455 .
O12 Cd2 O7 171.03(8) 1_455 .
O16 Cd3 N3 154.98(8) . 3_576
O16 Cd3 O15 92.56(8) . .
N3 Cd3 O15 84.14(9) 3_576 .
O16 Cd3 O10 123.07(8) . .
N3 Cd3 O10 79.83(9) 3_576 .
O15 Cd3 O10 116.84(7) . .
O16 Cd3 O5 93.99(8) . 1_565
N3 Cd3 O5 74.36(8) 3_576 1_565
O15 Cd3 O5 141.75(7) . 1_565
O10 Cd3 O5 90.38(8) . 1_565
O16 Cd3 O9 89.20(8) . .
N3 Cd3 O9 114.32(8) 3_576 .
O15 Cd3 O9 79.17(8) . .
O10 Cd3 O9 54.59(8) . .
O5 Cd3 O9 138.50(8) 1_565 .
O16 Cd3 C16 109.37(9) . .
N3 Cd3 C16 95.65(9) 3_576 .
O15 Cd3 C16 96.48(8) . .
O10 Cd3 C16 27.59(9) . .
O5 Cd3 C16 116.51(9) 1_565 .
O9 Cd3 C16 27.24(9) . .
C20 N1 C19 105.0(2) . .
C20 N1 C21 127.7(2) . .
C19 N1 C21 127.1(2) . .
C19 N2 N3 106.2(2) . .
C19 N2 Cd1 137.3(2) . .
N3 N2 Cd1 115.30(16) . .
C20 N3 N2 107.8(2) . .
C20 N3 Cd3 127.1(2) . 3_576
N2 N3 Cd3 123.87(16) . 3_576
C33 N4 C34 104.4(2) . .
C33 N4 C30 130.3(3) . .
C34 N4 C30 125.2(3) . .
C33 N5 N6 108.3(2) . .
C33 N5 Cd2 129.4(2) . .
N6 N5 Cd2 120.62(18) . .
C34 N6 N5 105.5(3) . .
C35 N7 C36 105.0(2) . .
C35 N7 C37 127.7(3) . .
C36 N7 C37 126.7(3) . .
C35 N8 N9 108.0(2) . .
C35 N8 Cd2 130.3(2) . .
N9 N8 Cd2 119.20(18) . .
C36 N9 N8 106.1(3) . .
C7 O1 Cd1 140.57(18) . .
C8 O3 Cd1 103.05(16) . 3_666
C9 O5 Cd3 142.9(2) . 1_545
C9 O5 Cd1 91.43(16) . 3_566
Cd3 O5 Cd1 100.56(8) 1_545 3_566
C9 O6 Cd1 96.19(17) . 3_566
C18 O7 Cd2 86.04(16) . .
C18 O8 Cd2 98.28(18) . .
C16 O9 Cd3 87.91(19) . .
C16 O10 Cd3 93.46(19) . .
C17 O11 Cd2 98.46(18) . 1_655
C17 O12 Cd2 88.46(18) . 1_655
Cd1 O13 H131 119.2 . .
Cd1 O13 H132 100.9 . .
H131 O13 H132 110.4 . .
Cd2 O14 H141 119.2 . .
Cd2 O14 H142 124.3 . .
H141 O14 H142 109.5 . .
Cd3 O15 H151 102.9 . .
Cd3 O15 H152 112.7 . .
H151 O15 H152 109.5 . .
Cd3 O16 H162 112.9 . .
Cd3 O16 H161 107.7 . .
H162 O16 H161 109.5 . .
H171 O17 H172 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.384(4) .
C1 C6 1.410(4) .
C1 C7 1.506(4) .
C2 C3 1.370(4) .
C2 H2 0.9300 .
C3 C4 1.398(4) .
C3 H3 0.9300 .
C4 C5 1.384(4) .
C4 C8 1.507(4) .
C5 C6 1.395(4) .
C5 H5 0.9300 .
C6 C9 1.504(4) .
C7 O2 1.231(4) .
C7 O1 1.266(4) .
C8 O4 1.245(3) .
C8 O3 1.267(3) .
C9 O6 1.239(3) .
C9 O5 1.266(3) .
C10 C11 1.388(4) .
C10 C15 1.409(4) .
C10 C16 1.507(4) .
C11 C12 1.381(4) .
C11 H11 0.9300 .
C12 C13 1.397(4) .
C12 H12 0.9300 .
C13 C14 1.384(4) .
C13 C17 1.501(4) .
C14 C15 1.386(4) .
C14 H14 0.9300 .
C15 C18 1.509(4) .
C16 O9 1.242(4) .
C16 O10 1.258(4) .
C16 Cd3 2.711(3) .
C17 O12 1.236(4) .
C17 O11 1.254(4) .
C18 O8 1.252(3) .
C18 O7 1.256(3) .
C19 N2 1.304(4) .
C19 N1 1.358(4) .
C19 H19 0.9300 .
C20 N3 1.299(3) .
C20 N1 1.347(4) .
C20 H20 0.9300 .
C21 C22 1.368(5) .
C21 C26 1.373(4) .
C21 N1 1.443(3) .
C22 C23 1.389(4) .
C22 H22 0.9300 .
C23 C24 1.383(5) .
C23 H23 0.9300 .
C24 C25 1.387(4) .
C24 C27 1.487(4) .
C25 C26 1.390(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.388(5) .
C27 C32 1.391(4) .
C28 C29 1.373(4) .
C28 H28 0.9300 .
C29 C30 1.377(5) .
C29 H29 0.9300 .
C30 C31 1.380(4) .
C30 N4 1.440(3) .
C31 C32 1.386(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 N5 1.301(4) .
C33 N4 1.345(4) .
C33 H33 0.9300 .
C34 N6 1.299(4) .
C34 N4 1.357(4) .
C34 H34 0.9300 .
C35 N8 1.300(4) .
C35 N7 1.359(4) .
C35 H35 0.9300 .
C36 N9 1.294(4) .
C36 N7 1.361(4) .
C36 H36 0.9300 .
C37 C38 1.369(4) .
C37 C42 1.370(4) .
C37 N7 1.437(3) .
C38 C39 1.389(4) .
C38 H38 0.9300 .
C39 C40 1.383(4) .
C39 H39 0.9300 .
C40 C41 1.385(4) .
C40 C40 1.493(5) 3_687
C41 C42 1.386(4) .
C41 H41 0.9300 .
C42 H42 0.9300 .
Cd1 O3 2.2357(19) 3_666
Cd1 O1 2.258(2) .
Cd1 O13 2.360(3) .
Cd1 N2 2.373(2) .
Cd1 O6 2.440(2) 3_566
Cd1 O5 2.526(2) 3_566
Cd2 N5 2.278(2) .
Cd2 N8 2.294(3) .
Cd2 O14 2.319(2) .
Cd2 O8 2.335(2) .
Cd2 O11 2.354(2) 1_455
Cd2 O12 2.574(2) 1_455
Cd2 O7 2.595(2) .
Cd3 O16 2.245(2) .
Cd3 N3 2.302(2) 3_576
Cd3 O15 2.318(2) .
Cd3 O10 2.326(2) .
Cd3 O5 2.382(2) 1_565
Cd3 O9 2.455(2) .
N2 N3 1.386(3) .
N3 Cd3 2.302(2) 3_576
N5 N6 1.377(4) .
N8 N9 1.398(4) .
O3 Cd1 2.2357(19) 3_666
O5 Cd3 2.382(2) 1_545
O5 Cd1 2.526(2) 3_566
O6 Cd1 2.440(2) 3_566
O11 Cd2 2.354(2) 1_655
O12 Cd2 2.574(2) 1_655
O13 H131 0.8500 .
O13 H132 0.8500 .
O14 H141 0.8501 .
O14 H142 0.8499 .
O15 H151 0.8500 .
O15 H152 0.8501 .
O16 H162 0.8500 .
O16 H161 0.8500 .
O17 H171 0.8499 .
O17 H172 0.8501 .
