#------------------------------------------------------------------------------
#$Date: 2017-11-15 05:55:13 +0200 (Wed, 15 Nov 2017) $
#$Revision: 203204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/47/7044749.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_7044749
loop_
_publ_author_name
'Gong, Wei-Jie'
'Yao, Rui'
'Li, Hong-Xi'
'Ren, Zhi-Gang'
'Zhang, Jian-Guo'
'Lang, Jian-Ping'
_publ_section_title
;
 Luminescent cadmium(II) coordination polymers of
 1,2,4,5-tetrakis(4-pyridylvinyl)benzene used as efficient
 multi-responsive sensors for toxic metal ions in water
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03876C
_journal_year                    2017
_chemical_formula_moiety         'C46 H38 Cd N4 O4'
_chemical_formula_sum            'C46 H38 Cd N4 O4'
_chemical_formula_weight         823.21
_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-2016/6
_audit_update_record
;
2017-11-04 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.557(2)
_cell_angle_beta                 96.955(2)
_cell_angle_gamma                100.215(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5226(7)
_cell_length_b                   11.7750(8)
_cell_length_c                   15.3762(9)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.23
_cell_volume                     1838.2(2)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            57234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.233
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.908
_exptl_transmission_factor_min   0.856
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0485
_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)+(0.0702P)²+4.0477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5702
_reflns_number_total             6474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03876c2.cif
_cod_data_source_block           1
_cod_database_code               7044749
_shelx_shelxl_version_number     2016/6
_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   0.303
_shelx_estimated_absorpt_t_max   0.453
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
Cd1 Cd 0.40646(3) 0.61888(3) 0.05518(2) 0.01879(12) Uani 1 1 d . .
O1 O 0.6195(4) 0.7024(3) 0.1189(2) 0.0391(9) Uani 1 1 d . .
N1 N 0.4050(3) 0.5143(3) 0.1717(2) 0.0207(8) Uani 1 1 d . .
C1 C 0.3238(4) 0.4100(4) 0.1620(3) 0.0245(10) Uani 1 1 d . .
H1A H 0.261768 0.385535 0.109652 0.029 Uiso 1 1 calc R U
C2 C 0.3274(5) 0.3377(4) 0.2248(3) 0.0289(11) Uani 1 1 d . .
H2A H 0.269426 0.264086 0.214984 0.035 Uiso 1 1 calc R U
O2 O 0.6723(6) 0.5517(4) 0.0441(3) 0.0695(15) Uani 1 1 d . .
N2 N -0.2122(4) -0.3342(4) 0.4107(3) 0.0424(11) Uani 1 1 d . .
N3 N 0.4580(4) -0.2660(3) 0.9482(2) 0.0232(8) Uani 1 1 d . .
O3 O 1.1792(4) 0.6149(4) 0.0352(3) 0.0456(10) Uani 1 1 d . .
C3 C 0.4152(4) 0.3716(4) 0.3028(3) 0.0212(9) Uani 1 1 d . .
O4 O 1.3019(4) 0.7714(3) 0.1185(2) 0.0374(9) Uani 1 1 d . .
C4 C 0.4995(4) 0.4800(4) 0.3138(3) 0.0235(10) Uani 1 1 d . .
H4A H 0.561024 0.507059 0.366196 0.028 Uiso 1 1 calc R U
N4 N 1.1246(5) 0.6081(4) 0.7307(3) 0.0484(13) Uani 1 1 d . .
C5 C 0.4915(4) 0.5471(4) 0.2468(3) 0.0232(10) Uani 1 1 d . .
H5A H 0.550021 0.620168 0.254101 0.028 Uiso 1 1 calc R U
C6 C 0.4162(5) 0.2886(4) 0.3662(3) 0.0267(10) Uani 1 1 d . .
H6A H 0.361804 0.213815 0.347006 0.032 Uiso 1 1 calc R U
C7 C 0.4841(4) 0.3053(4) 0.4474(3) 0.0224(9) Uani 1 1 d . .
H7A H 0.542046 0.378114 0.467664 0.027 Uiso 1 1 calc R U
C8 C 0.4746(4) 0.2177(4) 0.5074(3) 0.0211(9) Uani 1 1 d . .
C9 C 0.3654(4) 0.1277(4) 0.4958(3) 0.0234(10) Uani 1 1 d . .
H9A H 0.299535 0.122646 0.446663 0.028 Uiso 1 1 calc R U
C10 C 0.3477(4) 0.0452(4) 0.5520(3) 0.0220(9) Uani 1 1 d . .
C11 C 0.4462(4) 0.0530(4) 0.6249(3) 0.0212(9) Uani 1 1 d . .
C12 C 0.5553(4) 0.1422(4) 0.6370(3) 0.0252(10) Uani 1 1 d . .
H12A H 0.621257 0.146691 0.686015 0.030 Uiso 1 1 calc R U
C13 C 0.5729(4) 0.2254(4) 0.5807(3) 0.0220(9) Uani 1 1 d . .
C14 C 0.2259(5) -0.0429(4) 0.5382(3) 0.0257(10) Uani 1 1 d . .
H14A H 0.197830 -0.071047 0.589216 0.031 Uiso 1 1 calc R U
C15 C 0.1515(5) -0.0866(4) 0.4603(3) 0.0286(11) Uani 1 1 d . .
H15A H 0.181735 -0.060195 0.409334 0.034 Uiso 1 1 calc R U
C16 C 0.0281(5) -0.1712(4) 0.4455(3) 0.0285(11) Uani 1 1 d . .
C17 C -0.0418(5) -0.2055(5) 0.3609(4) 0.0414(13) Uani 1 1 d . .
H17A H -0.009364 -0.174285 0.312229 0.050 Uiso 1 1 calc R U
C18 C -0.1594(6) -0.2858(5) 0.3473(4) 0.0485(15) Uani 1 1 d . .
H18A H -0.204859 -0.307192 0.288440 0.058 Uiso 1 1 calc R U
C19 C -0.1448(5) -0.3014(5) 0.4920(4) 0.0399(13) Uani 1 1 d . .
H19A H -0.179204 -0.334929 0.539269 0.048 Uiso 1 1 calc R U
C20 C -0.0277(5) -0.2217(4) 0.5119(3) 0.0319(11) Uani 1 1 d . .
H20A H 0.014816 -0.201399 0.571556 0.038 Uiso 1 1 calc R U
C21 C 0.4349(4) -0.0344(4) 0.6850(3) 0.0243(10) Uani 1 1 d . .
H21A H 0.378655 -0.107694 0.663040 0.029 Uiso 1 1 calc R U
C22 C 0.4972(4) -0.0194(4) 0.7682(3) 0.0266(10) Uani 1 1 d . .
H22A H 0.553301 0.053779 0.790569 0.032 Uiso 1 1 calc R U
C23 C 0.4851(4) -0.1075(4) 0.8271(3) 0.0232(10) Uani 1 1 d . .
C24 C 0.4017(4) -0.2176(4) 0.8044(3) 0.0242(10) Uani 1 1 d . .
H24A H 0.351656 -0.239999 0.747045 0.029 Uiso 1 1 calc R U
C25 C 0.3930(4) -0.2927(4) 0.8655(3) 0.0239(10) Uani 1 1 d . .
H25A H 0.337883 -0.367495 0.848251 0.029 Uiso 1 1 calc R U
C26 C 0.5384(5) -0.1618(4) 0.9703(3) 0.0270(10) Uani 1 1 d . .
H26A H 0.586485 -0.141836 1.028347 0.032 Uiso 1 1 calc R U
C27 C 0.5546(5) -0.0815(4) 0.9121(3) 0.0257(10) Uani 1 1 d . .
H27A H 0.613400 -0.008716 0.930589 0.031 Uiso 1 1 calc R U
C28 C 0.6937(4) 0.3154(4) 0.5966(3) 0.0243(10) Uani 1 1 d . .
H28A H 0.720476 0.348144 0.546887 0.029 Uiso 1 1 calc R U
C29 C 0.7681(4) 0.3544(4) 0.6746(3) 0.0245(10) Uani 1 1 d . .
H29A H 0.740559 0.321615 0.724105 0.029 Uiso 1 1 calc R U
C30 C 0.8882(5) 0.4430(4) 0.6915(3) 0.0286(11) Uani 1 1 d . .
C31 C 0.9461(5) 0.4888(5) 0.7783(3) 0.0364(12) Uani 1 1 d . .
H31A H 0.905715 0.464703 0.826618 0.044 Uiso 1 1 calc R U
C32 C 1.0617(5) 0.5690(5) 0.7940(4) 0.0447(14) Uani 1 1 d . .
H32A H 1.098900 0.598348 0.853956 0.054 Uiso 1 1 calc R U
C33 C 1.0685(6) 0.5652(5) 0.6480(4) 0.0462(15) Uani 1 1 d . .
H33A H 1.110555 0.592216 0.601141 0.055 Uiso 1 1 calc R U
C34 C 0.9533(5) 0.4840(4) 0.6254(3) 0.0347(12) Uani 1 1 d . .
H34A H 0.918726 0.456423 0.564844 0.042 Uiso 1 1 calc R U
C35 C 0.8347(5) 0.7280(5) 0.0992(3) 0.0364(12) Uani 1 1 d D .
C36 C 0.9440(5) 0.6825(5) 0.0787(4) 0.0373(12) Uani 1 1 d . .
H36A H 0.934457 0.603104 0.052775 0.045 Uiso 1 1 calc R U
C37 C 1.0689(5) 0.7569(5) 0.0974(3) 0.0370(12) Uani 1 1 d . .
C38 C 1.0809(5) 0.8743(5) 0.1303(4) 0.0396(13) Uani 1 1 d . .
H38A H 1.164843 0.923640 0.141977 0.048 Uiso 1 1 calc R U
C39 C 0.9705(5) 0.9219(5) 0.1465(4) 0.0388(13) Uani 1 1 d . .
C40 C 0.8517(6) 0.8485(5) 0.1328(4) 0.0429(14) Uani 1 1 d . .
H40A H 0.777585 0.879346 0.146202 0.051 Uiso 1 1 calc R U
C41 C 0.6969(5) 0.6483(5) 0.0857(3) 0.0350(12) Uani 1 1 d D .
C42 C 1.1928(5) 0.7115(5) 0.0815(4) 0.0359(12) Uani 1 1 d . .
C43 C 0.9851(5) 1.0527(5) 0.1778(4) 0.0415(13) Uani 1 1 d . .
C44 C 0.8574(7) 1.0869(7) 0.1934(7) 0.091(3) Uani 1 1 d . .
H44A H 0.871950 1.171354 0.213279 0.136 Uiso 1 1 calc R U
H44B H 0.795635 1.066153 0.138109 0.136 Uiso 1 1 calc R U
H44C H 0.821615 1.045454 0.238999 0.136 Uiso 1 1 calc R U
C45 C 1.0431(7) 1.1208(6) 0.1081(4) 0.0589(18) Uani 1 1 d . .
H45A H 1.126220 1.098725 0.097764 0.088 Uiso 1 1 calc R U
H45B H 0.982102 1.102190 0.052410 0.088 Uiso 1 1 calc R U
H45C H 1.057971 1.204865 0.129691 0.088 Uiso 1 1 calc R U
C46 C 1.0815(7) 1.0883(5) 0.2669(4) 0.0562(18) Uani 1 1 d . .
H46A H 1.165431 1.066832 0.258249 0.084 Uiso 1 1 calc R U
H46B H 1.094561 1.172874 0.285680 0.084 Uiso 1 1 calc R U
H46C H 1.044880 1.047520 0.312517 0.084 Uiso 1 1 calc 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
N1 Cd1 O2 90.36(14) . 2_665
N1 Cd1 N3 167.15(13) . 1_564
O2 Cd1 N3 95.30(14) 2_665 1_564
N1 Cd1 O1 85.24(12) . .
O2 Cd1 O1 129.57(18) 2_665 .
N3 Cd1 O1 82.26(12) 1_564 .
N1 Cd1 O3 95.24(13) . 1_455
O2 Cd1 O3 78.15(18) 2_665 1_455
N3 Cd1 O3 97.20(14) 1_564 1_455
O1 Cd1 O3 152.28(14) . 1_455
N1 Cd1 O4 97.31(12) . 1_455
O2 Cd1 O4 132.59(18) 2_665 1_455
N3 Cd1 O4 87.35(12) 1_564 1_455
O1 Cd1 O4 97.75(14) . 1_455
O3 Cd1 O4 54.63(13) 1_455 1_455
N1 Cd1 C42 97.12(14) . 1_455
O2 Cd1 C42 105.07(19) 2_665 1_455
N3 Cd1 C42 92.55(14) 1_564 1_455
O1 Cd1 C42 125.35(15) . 1_455
O3 Cd1 C42 27.01(15) 1_455 1_455
O4 Cd1 C42 27.63(15) 1_455 1_455
C41 O1 Cd1 110.4(3) . .
C1 N1 C5 117.5(4) . .
C1 N1 Cd1 119.4(3) . .
C5 N1 Cd1 122.8(3) . .
N1 C1 C2 122.4(4) . .
N1 C1 H1A 118.8 . .
C2 C1 H1A 118.8 . .
C1 C2 C3 120.3(4) . .
C1 C2 H2A 119.8 . .
C3 C2 H2A 119.8 . .
C41 O2 Cd1 167.7(5) . 2_665
C18 N2 C19 115.6(5) . .
C25 N3 C26 117.3(4) . .
C25 N3 Cd1 120.9(3) . 1_546
C26 N3 Cd1 120.9(3) . 1_546
C42 O3 Cd1 92.6(3) . 1_655
C2 C3 C4 117.8(4) . .
C2 C3 C6 117.5(4) . .
C4 C3 C6 124.7(4) . .
C42 O4 Cd1 89.1(3) . 1_655
C5 C4 C3 118.5(4) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C32 N4 C33 115.8(5) . .
N1 C5 C4 123.5(4) . .
N1 C5 H5A 118.3 . .
C4 C5 H5A 118.3 . .
C7 C6 C3 128.0(4) . .
C7 C6 H6A 116.0 . .
C3 C6 H6A 116.0 . .
C6 C7 C8 123.9(4) . .
C6 C7 H7A 118.0 . .
C8 C7 H7A 118.0 . .
C9 C8 C13 118.2(4) . .
C9 C8 C7 120.6(4) . .
C13 C8 C7 121.1(4) . .
C10 C9 C8 123.7(4) . .
C10 C9 H9A 118.2 . .
C8 C9 H9A 118.2 . .
C9 C10 C11 117.9(4) . .
C9 C10 C14 120.3(4) . .
C11 C10 C14 121.7(4) . .
C12 C11 C10 118.9(4) . .
C12 C11 C21 120.7(4) . .
C10 C11 C21 120.4(4) . .
C11 C12 C13 123.2(4) . .
C11 C12 H12A 118.4 . .
C13 C12 H12A 118.4 . .
C12 C13 C8 118.1(4) . .
C12 C13 C28 119.9(4) . .
C8 C13 C28 122.0(4) . .
C15 C14 C10 125.7(4) . .
C15 C14 H14A 117.1 . .
C10 C14 H14A 117.1 . .
C14 C15 C16 126.6(4) . .
C14 C15 H15A 116.7 . .
C16 C15 H15A 116.7 . .
C17 C16 C20 115.4(5) . .
C17 C16 C15 120.3(5) . .
C20 C16 C15 124.2(5) . .
C16 C17 C18 120.1(5) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
N2 C18 C17 124.3(5) . .
N2 C18 H18A 117.8 . .
C17 C18 H18A 117.8 . .
N2 C19 C20 124.1(5) . .
N2 C19 H19A 118.0 . .
C20 C19 H19A 118.0 . .
C19 C20 C16 120.5(5) . .
C19 C20 H20A 119.8 . .
C16 C20 H20A 119.8 . .
C22 C21 C11 125.5(4) . .
C22 C21 H21A 117.3 . .
C11 C21 H21A 117.3 . .
C21 C22 C23 124.8(4) . .
C21 C22 H22A 117.6 . .
C23 C22 H22A 117.6 . .
C27 C23 C24 116.5(4) . .
C27 C23 C22 119.5(4) . .
C24 C23 C22 124.0(4) . .
C25 C24 C23 119.7(4) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
N3 C25 C24 123.4(4) . .
N3 C25 H25A 118.3 . .
C24 C25 H25A 118.3 . .
N3 C26 C27 123.0(4) . .
N3 C26 H26A 118.5 . .
C27 C26 H26A 118.5 . .
C26 C27 C23 120.0(4) . .
C26 C27 H27A 120.0 . .
C23 C27 H27A 120.0 . .
C29 C28 C13 125.3(4) . .
C29 C28 H28A 117.3 . .
C13 C28 H28A 117.3 . .
C28 C29 C30 126.1(4) . .
C28 C29 H29A 116.9 . .
C30 C29 H29A 116.9 . .
C34 C30 C31 116.0(5) . .
C34 C30 C29 123.9(4) . .
C31 C30 C29 120.1(4) . .
C32 C31 C30 120.0(5) . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
N4 C32 C31 124.1(5) . .
N4 C32 H32A 117.9 . .
C31 C32 H32A 117.9 . .
N4 C33 C34 124.4(5) . .
N4 C33 H33A 117.8 . .
C34 C33 H33A 117.8 . .
C33 C34 C30 119.7(5) . .
C33 C34 H34A 120.1 . .
C30 C34 H34A 120.1 . .
C36 C35 C40 118.8(5) . .
C36 C35 C41 121.0(5) . .
C40 C35 C41 120.1(5) . .
C35 C36 C37 119.0(5) . .
C35 C36 H36A 120.5 . .
C37 C36 H36A 120.5 . .
C38 C37 C36 120.0(5) . .
C38 C37 C42 118.3(5) . .
C36 C37 C42 121.7(5) . .
C37 C38 C39 121.2(5) . .
C37 C38 H38A 119.4 . .
C39 C38 H38A 119.4 . .
C40 C39 C38 118.4(5) . .
C40 C39 C43 121.4(5) . .
C38 C39 C43 120.2(5) . .
C39 C40 C35 122.4(5) . .
C39 C40 H40A 118.8 . .
C35 C40 H40A 118.8 . .
O2 C41 O1 127.1(5) . .
O2 C41 C35 122.9(5) . .
O1 C41 C35 109.9(5) . .
O3 C42 O4 123.7(5) . .
O3 C42 C37 117.4(5) . .
O4 C42 C37 118.9(5) . .
O3 C42 Cd1 60.4(3) . 1_655
O4 C42 Cd1 63.3(3) . 1_655
C37 C42 Cd1 176.7(4) . 1_655
C44 C43 C39 112.6(5) . .
C44 C43 C45 109.3(6) . .
C39 C43 C45 109.3(5) . .
C44 C43 C46 108.0(6) . .
C39 C43 C46 109.2(5) . .
C45 C43 C46 108.3(5) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.303(3) .
Cd1 O2 2.313(4) 2_665
Cd1 N3 2.319(3) 1_564
Cd1 O1 2.321(4) .
Cd1 O3 2.365(4) 1_455
Cd1 O4 2.426(3) 1_455
Cd1 C42 2.717(5) 1_455
O1 C41 1.237(6) .
N1 C1 1.345(6) .
N1 C5 1.347(6) .
C1 C2 1.371(6) .
C1 H1A 0.9500 .
C2 C3 1.387(6) .
C2 H2A 0.9500 .
O2 C41 1.197(7) .
N2 C18 1.323(8) .
N2 C19 1.333(7) .
N3 C25 1.338(6) .
N3 C26 1.338(6) .
O3 C42 1.235(7) .
C3 C4 1.397(6) .
C3 C6 1.469(6) .
O4 C42 1.260(6) .
C4 C5 1.381(6) .
C4 H4A 0.9500 .
N4 C32 1.329(7) .
N4 C33 1.328(7) .
C5 H5A 0.9500 .
C6 C7 1.333(6) .
C6 H6A 0.9500 .
C7 C8 1.470(6) .
C7 H7A 0.9500 .
C8 C9 1.394(6) .
C8 C13 1.416(6) .
C9 C10 1.385(6) .
C9 H9A 0.9500 .
C10 C11 1.413(6) .
C10 C14 1.473(6) .
C11 C12 1.387(6) .
C11 C21 1.471(6) .
C12 C13 1.393(6) .
C12 H12A 0.9500 .
C13 C28 1.476(6) .
C14 C15 1.334(7) .
C14 H14A 0.9500 .
C15 C16 1.463(7) .
C15 H15A 0.9500 .
C16 C17 1.385(7) .
C16 C20 1.386(7) .
C17 C18 1.393(8) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.384(7) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.338(6) .
C21 H21A 0.9500 .
C22 C23 1.462(6) .
C22 H22A 0.9500 .
C23 C27 1.387(6) .
C23 C24 1.406(6) .
C24 C25 1.372(6) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 C27 1.387(6) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 C29 1.328(6) .
C28 H28A 0.9500 .
C29 C30 1.461(7) .
C29 H29A 0.9500 .
C30 C34 1.384(7) .
C30 C31 1.393(7) .
C31 C32 1.375(8) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C34 1.380(7) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.404(8) .
C35 C40 1.416(8) .
C35 C41 1.555(6) .
C36 C37 1.418(7) .
C36 H36A 0.9500 .
C37 C38 1.386(8) .
C37 C42 1.528(8) .
C38 C39 1.410(8) .
C38 H38A 0.9500 .
C39 C40 1.364(8) .
C39 C43 1.527(8) .
C40 H40A 0.9500 .
C43 C44 1.507(9) .
C43 C45 1.541(9) .
C43 C46 1.563(9) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
