#------------------------------------------------------------------------------
#$Date: 2016-04-05 21:50:32 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181763 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055311.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_7055311
loop_
_publ_author_name
'Cheng, Hong-Jian'
'Shen, Ya-Li'
'Lu, Yi-Feng'
'Ma, Ji'
'Ji, Hong-Wei'
'Yin, Wen-Yu'
'Tang, Xiao-Yan'
'Ma, Yun-Sheng'
'Yuan, Rong-Xin'
_publ_section_title
;
 Alkyl group-directed assembly of coordination polymers based on
 bis-(4-imidazol-1-yl-phenyl)-amine and their photocatalytic properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2479
_journal_paper_doi               10.1039/C5NJ02760H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C30 H29 Cd N5 O5'
_chemical_formula_sum            'C30 H29 Cd N5 O5'
_chemical_formula_weight         651.99
_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
;
2015-09-12 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.209(2)
_cell_length_b                   17.349(3)
_cell_length_c                   17.192(3)
_cell_measurement_reflns_used    26685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.477655
_cell_measurement_theta_min      3.090418
_cell_volume                     3024.0(10)
_computing_structure_refinement  'SHELXL-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 MercuryCCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.091
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6915
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0511
_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)+(0.0535P)²+3.4185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5338
_reflns_number_total             6915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02760h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7055308--7055311.cif.'
_cod_database_code               7055311
_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   0.802
_shelx_estimated_absorpt_t_max   0.862
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.35592(3) 0.45524(2) 0.43294(2) 0.03388(10) Uani 1 1 d . . . . .
O1 O 0.5132(3) 0.35639(18) 0.4631(2) 0.0548(8) Uani 1 1 d . . . . .
O2 O 0.6148(3) 0.46816(15) 0.45268(17) 0.0421(7) Uani 1 1 d . . . . .
O3 O 1.1063(3) 0.46083(16) 0.41959(18) 0.0450(7) Uani 1 1 d . . . . .
O4 O 1.2165(3) 0.36786(19) 0.48625(18) 0.0509(8) Uani 1 1 d . . . . .
O5 O 0.3597(5) 0.2321(3) 0.5230(3) 0.1134(17) Uani 1 1 d . . . . .
H5C H 0.4213 0.2559 0.5039 0.136 Uiso 1 1 d R U . . .
H5D H 0.3136 0.2715 0.5086 0.136 Uiso 1 1 d R U . . .
N1 N 0.3205(4) 0.3818(2) 0.3170(2) 0.0490(9) Uani 1 1 d . . . . .
N2 N 0.2657(3) 0.27218(19) 0.2557(2) 0.0392(8) Uani 1 1 d . . . . .
N3 N 0.0922(4) -0.03511(18) 0.2183(2) 0.0472(9) Uani 1 1 d . . . . .
H3A H 0.0140 -0.0393 0.1939 0.057 Uiso 1 1 calc R U . . .
N4 N 0.3303(3) -0.31880(19) 0.3100(2) 0.0424(8) Uani 1 1 d . . . . .
N5 N 0.3662(3) -0.43486(18) 0.3605(2) 0.0412(8) Uani 1 1 d . . . . .
C1 C 0.2972(5) 0.3078(2) 0.3248(3) 0.0489(11) Uani 1 1 d . . . . .
H1A H 0.3021 0.2828 0.3729 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3043(5) 0.3944(3) 0.2384(3) 0.0553(12) Uani 1 1 d . . . . .
H2A H 0.3139 0.4419 0.2146 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2722(5) 0.3278(3) 0.1996(3) 0.0549(12) Uani 1 1 d . . . . .
H3B H 0.2575 0.3211 0.1456 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2254(4) 0.1931(2) 0.2453(2) 0.0375(9) Uani 1 1 d . . . . .
C5 C 0.1527(4) 0.1690(2) 0.1769(2) 0.0437(10) Uani 1 1 d . . . . .
H5B H 0.1303 0.2040 0.1365 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1131(4) 0.0929(2) 0.1684(2) 0.0415(9) Uani 1 1 d . . . . .
H6A H 0.0655 0.0771 0.1216 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1429(4) 0.0397(2) 0.2279(2) 0.0395(9) Uani 1 1 d . . . . .
C8 C 0.2169(5) 0.0647(2) 0.2967(3) 0.0515(12) Uani 1 1 d . . . . .
H8A H 0.2385 0.0300 0.3374 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2587(5) 0.1403(2) 0.3053(3) 0.0484(11) Uani 1 1 d . . . . .
H9A H 0.3090 0.1559 0.3512 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1545(4) -0.1035(2) 0.2439(2) 0.0382(9) Uani 1 1 d . . . . .
C11 C 0.0794(4) -0.1704(2) 0.2428(3) 0.0430(10) Uani 1 1 d . . . . .
H11A H -0.0110 -0.1676 0.2278 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1360(4) -0.2413(2) 0.2635(3) 0.0439(10) Uani 1 1 d . . . . .
H12A H 0.0843 -0.2856 0.2607 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2696(4) -0.2458(2) 0.2884(3) 0.0405(9) Uani 1 1 d . . . . .
C14 C 0.3459(4) -0.1799(3) 0.2905(3) 0.0544(12) Uani 1 1 d . . . . .
H14A H 0.4357 -0.1827 0.3074 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2897(4) -0.1100(3) 0.2677(3) 0.0537(12) Uani 1 1 d . . . . .
H15A H 0.3427 -0.0663 0.2682 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2799(4) -0.3778(2) 0.3472(2) 0.0397(9) Uani 1 1 d . . . . .
H16A H 0.1950 -0.3787 0.3617 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4565(5) -0.3403(3) 0.2984(4) 0.0687(16) Uani 1 1 d . . . . .
H17A H 0.5160 -0.3115 0.2733 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4774(5) -0.4106(3) 0.3300(3) 0.0640(14) Uani 1 1 d . . . . .
H18A H 0.5554 -0.4385 0.3311 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6166(4) 0.3947(2) 0.4584(2) 0.0370(9) Uani 1 1 d . . . . .
C20 C 1.1094(4) 0.3976(3) 0.4554(2) 0.0392(9) Uani 1 1 d . . . . .
C21 C 0.7459(3) 0.3531(2) 0.4598(2) 0.0329(8) Uani 1 1 d . . . . .
C22 C 0.8625(3) 0.3940(2) 0.4572(2) 0.0323(8) Uani 1 1 d . . . . .
H22A H 0.8609 0.4474 0.4530 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9820(4) 0.3543(2) 0.4608(2) 0.0336(8) Uani 1 1 d . . . . .
C24 C 0.9832(4) 0.2747(2) 0.4669(2) 0.0404(9) Uani 1 1 d . . . . .
H24A H 1.0637 0.2491 0.4708 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8674(4) 0.2315(2) 0.4674(3) 0.0411(9) Uani 1 1 d . . . . .
C26 C 0.7487(4) 0.2728(2) 0.4643(3) 0.0397(9) Uani 1 1 d . . . . .
H26A H 0.6700 0.2461 0.4653 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8709(5) 0.1440(3) 0.4707(3) 0.0603(13) Uani 1 1 d . . . . .
C28 C 0.777(3) 0.1131(11) 0.4030(15) 0.112(3) Uani 0.318(7) 1 d . U P A 1
H28A H 0.8020 0.1320 0.3545 0.168 Uiso 0.318(7) 1 calc R U P A 1
H28B H 0.7794 0.0578 0.4032 0.168 Uiso 0.318(7) 1 calc R U P A 1
H28C H 0.6886 0.1300 0.4085 0.168 Uiso 0.318(7) 1 calc R U P A 1
C28A C 0.9018(15) 0.1112(5) 0.3963(7) 0.111(2) Uani 0.682(7) 1 d . U P A 2
H28D H 0.9815 0.1339 0.3824 0.166 Uiso 0.682(7) 1 calc R U P A 2
H28E H 0.9134 0.0564 0.4019 0.166 Uiso 0.682(7) 1 calc R U P A 2
H28F H 0.8307 0.1217 0.3561 0.166 Uiso 0.682(7) 1 calc R U P A 2
C29 C 1.011(3) 0.1108(11) 0.4620(16) 0.112(3) Uani 0.318(7) 1 d . U P A 1
H29A H 1.0399 0.1292 0.4141 0.168 Uiso 0.318(7) 1 calc R U P A 1
H29B H 1.0724 0.1274 0.5055 0.168 Uiso 0.318(7) 1 calc R U P A 1
H29C H 1.0075 0.0555 0.4611 0.168 Uiso 0.318(7) 1 calc R U P A 1
C29A C 0.9760(14) 0.1163(5) 0.5377(7) 0.113(2) Uani 0.682(7) 1 d . U P A 2
H29D H 0.9563 0.1376 0.5866 0.170 Uiso 0.682(7) 1 calc R U P A 2
H29E H 0.9746 0.0611 0.5406 0.170 Uiso 0.682(7) 1 calc R U P A 2
H29F H 1.0618 0.1332 0.5273 0.170 Uiso 0.682(7) 1 calc R U P A 2
C30 C 0.831(4) 0.1144(11) 0.5450(16) 0.112(3) Uani 0.318(7) 1 d . U P A 1
H30A H 0.8340 0.0591 0.5450 0.169 Uiso 0.318(7) 1 calc R U P A 1
H30B H 0.8893 0.1339 0.5882 0.169 Uiso 0.318(7) 1 calc R U P A 1
H30C H 0.7422 0.1309 0.5500 0.169 Uiso 0.318(7) 1 calc R U P A 1
C30A C 0.7476(14) 0.1100(5) 0.4943(8) 0.113(2) Uani 0.682(7) 1 d . U P A 2
H30D H 0.7295 0.1323 0.5430 0.169 Uiso 0.682(7) 1 calc R U P A 2
H30E H 0.6756 0.1205 0.4546 0.169 Uiso 0.682(7) 1 calc R U P A 2
H30F H 0.7582 0.0553 0.5004 0.169 Uiso 0.682(7) 1 calc R U P A 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'
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
N5 Cd1 O4 145.35(11) 1_565 1_455
N5 Cd1 N1 90.12(12) 1_565 .
O4 Cd1 N1 86.63(12) 1_455 .
N5 Cd1 O2 88.57(11) 1_565 3_666
O4 Cd1 O2 93.54(11) 1_455 3_666
N1 Cd1 O2 177.93(11) . 3_666
N5 Cd1 O1 130.61(12) 1_565 .
O4 Cd1 O1 82.70(10) 1_455 .
N1 Cd1 O1 79.99(12) . .
O2 Cd1 O1 102.07(11) 3_666 .
N5 Cd1 O3 91.63(11) 1_565 1_455
O4 Cd1 O3 53.73(10) 1_455 1_455
N1 Cd1 O3 83.76(12) . 1_455
O2 Cd1 O3 94.68(10) 3_666 1_455
O1 Cd1 O3 134.23(10) . 1_455
N5 Cd1 O2 83.69(11) 1_565 .
O4 Cd1 O2 130.71(9) 1_455 .
N1 Cd1 O2 101.94(12) . .
O2 Cd1 O2 79.51(10) 3_666 .
O1 Cd1 O2 52.29(9) . .
O3 Cd1 O2 172.59(9) 1_455 .
C19 O1 Cd1 99.0(3) . .
C19 O2 Cd1 119.8(2) . 3_666
C19 O2 Cd1 86.0(2) . .
Cd1 O2 Cd1 100.49(10) 3_666 .
C20 O3 Cd1 87.4(2) . 1_655
C20 O4 Cd1 96.2(3) . 1_655
H5C O5 H5D 84.6 . .
C1 N1 C2 104.8(4) . .
C1 N1 Cd1 116.9(3) . .
C2 N1 Cd1 137.9(3) . .
C1 N2 C3 105.8(4) . .
C1 N2 C4 125.7(4) . .
C3 N2 C4 128.4(4) . .
C10 N3 C7 127.1(4) . .
C10 N3 H3A 116.4 . .
C7 N3 H3A 116.4 . .
C16 N4 C17 106.2(3) . .
C16 N4 C13 128.1(3) . .
C17 N4 C13 125.6(4) . .
C16 N5 C18 105.5(3) . .
C16 N5 Cd1 130.1(3) . 1_545
C18 N5 Cd1 123.9(3) . 1_545
N1 C1 N2 112.7(4) . .
N1 C1 H1A 123.6 . .
N2 C1 H1A 123.6 . .
C3 C2 N1 110.3(4) . .
C3 C2 H2A 124.9 . .
N1 C2 H2A 124.9 . .
C2 C3 N2 106.4(4) . .
C2 C3 H3B 126.8 . .
N2 C3 H3B 126.8 . .
C5 C4 C9 119.5(4) . .
C5 C4 N2 120.8(4) . .
C9 C4 N2 119.7(4) . .
C4 C5 C6 120.0(4) . .
C4 C5 H5B 120.0 . .
C6 C5 H5B 120.0 . .
C5 C6 C7 121.4(4) . .
C5 C6 H6A 119.3 . .
C7 C6 H6A 119.3 . .
C6 C7 C8 118.0(4) . .
C6 C7 N3 118.9(4) . .
C8 C7 N3 123.0(4) . .
C9 C8 C7 121.0(4) . .
C9 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
C8 C9 C4 120.0(4) . .
C8 C9 H9A 120.0 . .
C4 C9 H9A 120.0 . .
C11 C10 N3 118.4(4) . .
C11 C10 C15 117.5(4) . .
N3 C10 C15 124.0(4) . .
C12 C11 C10 121.6(4) . .
C12 C11 H11A 119.2 . .
C10 C11 H11A 119.2 . .
C13 C12 C11 119.7(4) . .
C13 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
C14 C13 C12 119.5(4) . .
C14 C13 N4 119.9(4) . .
C12 C13 N4 120.6(4) . .
C15 C14 C13 120.4(4) . .
C15 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
C14 C15 C10 121.1(4) . .
C14 C15 H15A 119.4 . .
C10 C15 H15A 119.4 . .
N5 C16 N4 111.6(3) . .
N5 C16 H16A 124.2 . .
N4 C16 H16A 124.2 . .
C18 C17 N4 107.1(4) . .
C18 C17 H17A 126.4 . .
N4 C17 H17A 126.4 . .
C17 C18 N5 109.5(4) . .
C17 C18 H18A 125.2 . .
N5 C18 H18A 125.2 . .
O1 C19 O2 121.8(4) . .
O1 C19 C21 119.1(4) . .
O2 C19 C21 119.0(3) . .
O3 C20 O4 122.1(4) . .
O3 C20 C23 119.3(3) . .
O4 C20 C23 118.6(4) . .
C22 C21 C26 120.0(3) . .
C22 C21 C19 120.5(3) . .
C26 C21 C19 119.5(3) . .
C21 C22 C23 119.6(3) . .
C21 C22 H22A 120.2 . .
C23 C22 H22A 120.2 . .
C24 C23 C22 119.7(3) . .
C24 C23 C20 119.9(3) . .
C22 C23 C20 120.4(3) . .
C23 C24 C25 122.3(4) . .
C23 C24 H24A 118.8 . .
C25 C24 H24A 118.8 . .
C24 C25 C26 116.8(4) . .
C24 C25 C27 121.3(4) . .
C26 C25 C27 121.9(4) . .
C21 C26 C25 121.6(4) . .
C21 C26 H26A 119.2 . .
C25 C26 H26A 119.2 . .
C28A C27 C30A 111.0(8) . .
C28A C27 C25 111.2(5) . .
C30 C27 C25 111.8(9) . .
C30A C27 C25 112.9(5) . .
C30 C27 C28 108.9(16) . .
C25 C27 C28 108.3(8) . .
C28A C27 C29A 109.0(7) . .
C30A C27 C29A 102.0(8) . .
C25 C27 C29A 110.3(5) . .
C30 C27 C29 107.8(15) . .
C25 C27 C29 112.4(9) . .
C28 C27 C29 107.6(14) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C28A H28D 109.5 . .
C27 C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27 C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C29A H29D 109.5 . .
C27 C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C27 C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C30A H30D 109.5 . .
C27 C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C27 C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.286(3) 1_565
Cd1 O4 2.339(3) 1_455
Cd1 N1 2.358(4) .
Cd1 O2 2.363(3) 3_666
Cd1 O1 2.365(3) .
Cd1 O3 2.534(3) 1_455
Cd1 O2 2.635(3) .
O1 C19 1.258(5) .
O2 C19 1.278(5) .
O2 Cd1 2.363(3) 3_666
O3 C20 1.257(5) .
O3 Cd1 2.534(3) 1_655
O4 C20 1.267(5) .
O4 Cd1 2.339(3) 1_655
O5 H5C 0.8501 .
O5 H5D 0.8500 .
N1 C1 1.316(5) .
N1 C2 1.360(6) .
N2 C1 1.344(5) .
N2 C3 1.372(5) .
N2 C4 1.437(5) .
N3 C10 1.394(5) .
N3 C7 1.400(5) .
N3 H3A 0.8600 .
N4 C16 1.341(5) .
N4 C17 1.378(6) .
N4 C13 1.439(5) .
N5 C16 1.326(5) .
N5 C18 1.372(6) .
N5 Cd1 2.286(3) 1_545
C1 H1A 0.9300 .
C2 C3 1.355(6) .
C2 H2A 0.9300 .
C3 H3B 0.9300 .
C4 C5 1.381(6) .
C4 C9 1.391(6) .
C5 C6 1.384(6) .
C5 H5B 0.9300 .
C6 C7 1.385(6) .
C6 H6A 0.9300 .
C7 C8 1.396(6) .
C8 C9 1.381(6) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C11 1.390(5) .
C10 C15 1.397(6) .
C11 C12 1.387(6) .
C11 H11A 0.9300 .
C12 C13 1.384(6) .
C12 H12A 0.9300 .
C13 C14 1.382(6) .
C14 C15 1.379(6) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.341(6) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C21 1.503(5) .
C20 C23 1.514(5) .
C21 C22 1.391(5) .
C21 C26 1.394(5) .
C22 C23 1.395(5) .
C22 H22A 0.9300 .
C23 C24 1.385(5) .
C24 C25 1.401(6) .
C24 H24A 0.9300 .
C25 C26 1.405(5) .
C25 C27 1.519(6) .
C26 H26A 0.9300 .
C27 C28A 1.467(12) .
C27 C30 1.48(3) .
C27 C30A 1.489(13) .
C27 C28 1.52(3) .
C27 C29A 1.554(12) .
C27 C29 1.57(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C28A H28D 0.9600 .
C28A H28E 0.9600 .
C28A H28F 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C29A H29D 0.9600 .
C29A H29E 0.9600 .
C29A H29F 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C30A H30D 0.9600 .
C30A H30E 0.9600 .
C30A H30F 0.9600 .
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
O5 H5C O1 0.85 2.14 2.923(6) 153.7 .
O5 H5D O4 0.85 1.96 2.805(6) 173.5 1_455
N3 H3A O3 0.86 2.18 2.933(5) 146.0 2_645
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
C2 N1 C1 N2 -0.6(5) .
Cd1 N1 C1 N2 173.9(3) .
C3 N2 C1 N1 1.3(5) .
C4 N2 C1 N1 -175.0(4) .
C1 N1 C2 C3 -0.4(6) .
Cd1 N1 C2 C3 -173.1(4) .
N1 C2 C3 N2 1.1(6) .
C1 N2 C3 C2 -1.4(5) .
C4 N2 C3 C2 174.7(4) .
C1 N2 C4 C5 157.2(4) .
C3 N2 C4 C5 -18.3(6) .
C1 N2 C4 C9 -22.1(6) .
C3 N2 C4 C9 162.5(4) .
C9 C4 C5 C6 0.2(6) .
N2 C4 C5 C6 -179.1(4) .
C4 C5 C6 C7 1.1(7) .
C5 C6 C7 C8 -1.3(6) .
C5 C6 C7 N3 175.4(4) .
C10 N3 C7 C6 143.5(4) .
C10 N3 C7 C8 -39.9(7) .
C6 C7 C8 C9 0.3(7) .
N3 C7 C8 C9 -176.3(4) .
C7 C8 C9 C4 1.0(7) .
C5 C4 C9 C8 -1.2(7) .
N2 C4 C9 C8 178.1(4) .
C7 N3 C10 C11 167.3(4) .
C7 N3 C10 C15 -15.4(7) .
N3 C10 C11 C12 176.6(4) .
C15 C10 C11 C12 -0.8(7) .
C10 C11 C12 C13 2.1(7) .
C11 C12 C13 C14 -1.6(7) .
C11 C12 C13 N4 -179.8(4) .
C16 N4 C13 C14 145.0(5) .
C17 N4 C13 C14 -32.4(7) .
C16 N4 C13 C12 -36.8(7) .
C17 N4 C13 C12 145.8(5) .
C12 C13 C14 C15 -0.2(7) .
N4 C13 C14 C15 178.0(5) .
C13 C14 C15 C10 1.6(8) .
C11 C10 C15 C14 -1.1(7) .
N3 C10 C15 C14 -178.3(5) .
C18 N5 C16 N4 0.0(5) .
Cd1 N5 C16 N4 171.8(3) 1_545
C17 N4 C16 N5 0.6(5) .
C13 N4 C16 N5 -177.2(4) .
C16 N4 C17 C18 -1.0(6) .
C13 N4 C17 C18 176.9(5) .
N4 C17 C18 N5 1.0(7) .
C16 N5 C18 C17 -0.6(6) .
Cd1 N5 C18 C17 -173.0(4) 1_545
Cd1 O1 C19 O2 10.4(4) .
Cd1 O1 C19 C21 -169.7(3) .
Cd1 O2 C19 O1 90.5(4) 3_666
Cd1 O2 C19 O1 -9.3(4) .
Cd1 O2 C19 C21 -89.3(4) 3_666
Cd1 O2 C19 C21 170.9(3) .
Cd1 O3 C20 O4 7.8(4) 1_655
Cd1 O3 C20 C23 -170.9(3) 1_655
Cd1 O4 C20 O3 -8.4(4) 1_655
Cd1 O4 C20 C23 170.2(3) 1_655
O1 C19 C21 C22 -178.0(4) .
O2 C19 C21 C22 1.9(6) .
O1 C19 C21 C26 1.5(6) .
O2 C19 C21 C26 -178.6(4) .
C26 C21 C22 C23 -1.3(6) .
C19 C21 C22 C23 178.1(3) .
C21 C22 C23 C24 0.0(6) .
C21 C22 C23 C20 178.1(3) .
O3 C20 C23 C24 151.3(4) .
O4 C20 C23 C24 -27.4(6) .
O3 C20 C23 C22 -26.7(6) .
O4 C20 C23 C22 154.5(4) .
C22 C23 C24 C25 1.9(6) .
C20 C23 C24 C25 -176.2(4) .
C23 C24 C25 C26 -2.3(6) .
C23 C24 C25 C27 177.4(4) .
C22 C21 C26 C25 0.9(6) .
C19 C21 C26 C25 -178.6(4) .
C24 C25 C26 C21 0.9(6) .
C27 C25 C26 C21 -178.8(4) .
C24 C25 C27 C28A -71.5(9) .
C26 C25 C27 C28A 108.1(8) .
C24 C25 C27 C30 113.7(16) .
C26 C25 C27 C30 -66.6(16) .
C24 C25 C27 C30A 163.0(7) .
C26 C25 C27 C30A -17.4(9) .
C24 C25 C27 C28 -126.4(13) .
C26 C25 C27 C28 53.3(13) .
C24 C25 C27 C29A 49.6(8) .
C26 C25 C27 C29A -130.8(7) .
C24 C25 C27 C29 -7.7(13) .
C26 C25 C27 C29 172.0(12) .
