#------------------------------------------------------------------------------
#$Date: 2017-10-17 08:14:56 +0300 (Tue, 17 Oct 2017) $
#$Revision: 202049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229340.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_7229340
loop_
_publ_author_name
'Das, Mriganka'
'Biswas, Amrita'
'Kundu, Bidyut Kumar'
'Mobin, Shaikh M.'
'Udayabhanu, G.'
'Mukhopadhyay, Suman'
_publ_section_title
;
 Targeted synthesis of cadmium(ii) Schiff base complexes towards corrosion
 inhibition on mild steel
;
_journal_issue                   77
_journal_name_full               'RSC Adv.'
_journal_page_first              48569
_journal_paper_doi               10.1039/C7RA08633D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C28 H42 Cd2 N18'
_chemical_formula_weight         855.59
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-11 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.828(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8810(4)
_cell_length_b                   10.8934(2)
_cell_length_c                   16.2898(3)
_cell_measurement_reflns_used    23281
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.0270
_cell_measurement_theta_min      3.2300
_cell_volume                     3465.10(12)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32482
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+2.5522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5591
_reflns_number_total             6087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra08633d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7229340
_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   0.678
_shelx_estimated_absorpt_t_max   0.775
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 0.28449(2) 0.67478(2) 1.06763(2) 0.03573(6) Uani 1 1 d . .
Cd2 Cd 0.21688(2) 0.27621(2) 1.31018(2) 0.04013(6) Uani 1 1 d . .
N1 N 0.40639(10) 0.65648(18) 1.07231(12) 0.0401(5) Uani 1 1 d . .
N2 N 0.31245(11) 0.71494(19) 0.93809(13) 0.0429(5) Uani 1 1 d . .
N3 N 0.17774(10) 0.73004(18) 0.97962(13) 0.0415(5) Uani 1 1 d . .
N4 N 0.28028(14) 0.4607(2) 1.01451(15) 0.0606(6) Uani 1 1 d . .
N5 N 0.27200(11) 0.43339(18) 0.94422(15) 0.0462(5) Uani 1 1 d . .
N6 N 0.26416(15) 0.4086(2) 0.87304(16) 0.0664(7) Uani 1 1 d . .
N7 N 0.30050(13) 0.8724(2) 1.11714(19) 0.0661(7) Uani 1 1 d . .
N8 N 0.35236(12) 0.9227(2) 1.14313(14) 0.0489(5) Uani 1 1 d . .
N9 N 0.40221(15) 0.9767(3) 1.16863(18) 0.0763(8) Uani 1 1 d . .
N10 N 0.28478(12) 0.5890(2) 1.19248(13) 0.0518(6) Uani 1 1 d . .
N11 N 0.23859(11) 0.53672(19) 1.21282(12) 0.0417(5) Uani 1 1 d . .
N12 N 0.19437(12) 0.4856(2) 1.23637(15) 0.0542(6) Uani 1 1 d . .
N13 N 0.32384(11) 0.3757(2) 1.35729(13) 0.0445(5) Uani 1 1 d . .
N14 N 0.28674(11) 0.25906(19) 1.21179(13) 0.0416(5) Uani 1 1 d . .
N15 N 0.14998(11) 0.16698(19) 1.19723(14) 0.0457(5) Uani 1 1 d . .
N16 N 0.17335(14) 0.3405(3) 1.41670(16) 0.0691(8) Uani 1 1 d . .
N17 N 0.11672(15) 0.3716(3) 1.41348(17) 0.0711(7) Uani 1 1 d . .
N18 N 0.0619(2) 0.4039(5) 1.4144(3) 0.1348(18) Uani 1 1 d . .
C1 C 0.45292(14) 0.6333(3) 1.14063(17) 0.0500(6) Uani 1 1 d . .
H1 H 0.4377 0.6230 1.1921 0.060 Uiso 1 1 calc R U
C2 C 0.52194(15) 0.6236(3) 1.1407(2) 0.0599(8) Uani 1 1 d . .
H2 H 0.5535 0.6053 1.1906 0.072 Uiso 1 1 calc R U
C3 C 0.54386(15) 0.6411(3) 1.0670(2) 0.0660(8) Uani 1 1 d . .
H3 H 0.5912 0.6361 1.0649 0.079 Uiso 1 1 calc R U
C4 C 0.49625(15) 0.6660(3) 0.9953(2) 0.0578(7) Uani 1 1 d . .
H4 H 0.5108 0.6791 0.9437 0.069 Uiso 1 1 calc R U
C5 C 0.42752(13) 0.6716(2) 0.99912(16) 0.0408(5) Uani 1 1 d . .
C6 C 0.37248(14) 0.6958(2) 0.92412(16) 0.0452(6) Uani 1 1 d . .
C7 C 0.3900(2) 0.6946(4) 0.83872(19) 0.0790(11) Uani 1 1 d . .
H7A H 0.3803 0.6132 0.8136 0.118 Uiso 1 1 calc R U
H7B H 0.4388 0.7135 0.8429 0.118 Uiso 1 1 calc R U
H7C H 0.3625 0.7564 0.8037 0.118 Uiso 1 1 calc R U
C8 C 0.25337(15) 0.7397(3) 0.87286(17) 0.0565(7) Uani 1 1 d . .
H8A H 0.2357 0.6620 0.8456 0.068 Uiso 1 1 calc R U
H8B H 0.2668 0.7940 0.8299 0.068 Uiso 1 1 calc R U
C9 C 0.19836(15) 0.8011(3) 0.91111(19) 0.0553(7) Uani 1 1 d . .
H9A H 0.2152 0.8826 0.9329 0.066 Uiso 1 1 calc R U
H9B H 0.1575 0.8145 0.8668 0.066 Uiso 1 1 calc R U
C10 C 0.13597(13) 0.6227(3) 0.94577(17) 0.0496(6) Uani 1 1 d . .
H10A H 0.1634 0.5685 0.9161 0.059 Uiso 1 1 calc R U
H10B H 0.0956 0.6510 0.9049 0.059 Uiso 1 1 calc R U
C11 C 0.11212(15) 0.5509(3) 1.0146(2) 0.0610(8) Uani 1 1 d . .
H11A H 0.0831 0.4816 0.9897 0.073 Uiso 1 1 calc R U
H11B H 0.1524 0.5165 1.0527 0.073 Uiso 1 1 calc R U
C12 C 0.07184(17) 0.6307(4) 1.0640(2) 0.0762(10) Uani 1 1 d . .
H12A H 0.0280 0.6551 1.0282 0.091 Uiso 1 1 calc R U
H12B H 0.0613 0.5837 1.1121 0.091 Uiso 1 1 calc R U
C13 C 0.11263(17) 0.7438(3) 1.0952(2) 0.0684(9) Uani 1 1 d . .
H13A H 0.0839 0.7995 1.1221 0.082 Uiso 1 1 calc R U
H13B H 0.1528 0.7198 1.1378 0.082 Uiso 1 1 calc R U
C14 C 0.13660(15) 0.8106(3) 1.0253(2) 0.0591(8) Uani 1 1 d . .
H14A H 0.0963 0.8418 0.9857 0.071 Uiso 1 1 calc R U
H14B H 0.1647 0.8820 1.0485 0.071 Uiso 1 1 calc R U
C15 C 0.33956(15) 0.4367(3) 1.42914(17) 0.0539(7) Uani 1 1 d . .
H15 H 0.3077 0.4365 1.4659 0.065 Uiso 1 1 calc R U
C16 C 0.39975(16) 0.4997(3) 1.45231(19) 0.0649(8) Uani 1 1 d . .
H16 H 0.4091 0.5437 1.5036 0.078 Uiso 1 1 calc R U
C17 C 0.44639(16) 0.4980(3) 1.3996(2) 0.0670(8) Uani 1 1 d . .
H17 H 0.4887 0.5404 1.4144 0.080 Uiso 1 1 calc R U
C18 C 0.43125(14) 0.4341(3) 1.32531(18) 0.0543(7) Uani 1 1 d . .
H18 H 0.4633 0.4307 1.2888 0.065 Uiso 1 1 calc R U
C19 C 0.36853(12) 0.3748(2) 1.30465(16) 0.0432(6) Uani 1 1 d . .
C20 C 0.34575(13) 0.3083(2) 1.22333(16) 0.0436(6) Uani 1 1 d . .
C21 C 0.39257(15) 0.3056(3) 1.16057(19) 0.0593(7) Uani 1 1 d . .
H21A H 0.3908 0.2241 1.1347 0.089 Uiso 1 1 calc R U
H21B H 0.4396 0.3233 1.1888 0.089 Uiso 1 1 calc R U
H21C H 0.3777 0.3675 1.1173 0.089 Uiso 1 1 calc R U
C22 C 0.25501(15) 0.1985(3) 1.13491(17) 0.0517(7) Uani 1 1 d . .
H22A H 0.2901 0.1532 1.1112 0.062 Uiso 1 1 calc R U
H22B H 0.2339 0.2603 1.0935 0.062 Uiso 1 1 calc R U
C23 C 0.20104(16) 0.1106(3) 1.15305(19) 0.0577(7) Uani 1 1 d . .
H23A H 0.1767 0.0754 1.0996 0.069 Uiso 1 1 calc R U
H23B H 0.2239 0.0421 1.1874 0.069 Uiso 1 1 calc R U
C24 C 0.10328(15) 0.2488(3) 1.14264(18) 0.0556(7) Uani 1 1 d . .
H24A H 0.0797 0.2023 1.0933 0.067 Uiso 1 1 calc R U
H24B H 0.1298 0.3157 1.1226 0.067 Uiso 1 1 calc R U
C25 C 0.05143(15) 0.3027(3) 1.1871(2) 0.0638(8) Uani 1 1 d . .
H25A H 0.0201 0.3558 1.1480 0.077 Uiso 1 1 calc R U
H25B H 0.0749 0.3548 1.2336 0.077 Uiso 1 1 calc R U
C26 C 0.01008(17) 0.2056(4) 1.2217(2) 0.0770(10) Uani 1 1 d . .
H26A H -0.0199 0.1627 1.1751 0.092 Uiso 1 1 calc R U
H26B H -0.0193 0.2449 1.2569 0.092 Uiso 1 1 calc R U
C27 C 0.05734(17) 0.1140(3) 1.2733(2) 0.0736(9) Uani 1 1 d . .
H27A H 0.0809 0.1538 1.3255 0.088 Uiso 1 1 calc R U
H27B H 0.0300 0.0447 1.2888 0.088 Uiso 1 1 calc R U
C28 C 0.10973(16) 0.0658(3) 1.2261(2) 0.0631(8) Uani 1 1 d . .
H28A H 0.1412 0.0096 1.2626 0.076 Uiso 1 1 calc R U
H28B H 0.0864 0.0183 1.1771 0.076 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'
N N 0.0061 0.0033 '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
N10 Cd1 N7 95.48(10) . .
N10 Cd1 N2 160.82(8) . .
N7 Cd1 N2 95.82(9) . .
N10 Cd1 N3 119.86(8) . .
N7 Cd1 N3 91.34(8) . .
N2 Cd1 N3 75.29(7) . .
N10 Cd1 N1 96.06(8) . .
N7 Cd1 N1 89.67(8) . .
N2 Cd1 N1 68.58(7) . .
N3 Cd1 N1 143.77(7) . .
N10 Cd1 N4 85.34(8) . .
N7 Cd1 N4 174.02(9) . .
N2 Cd1 N4 81.86(8) . .
N3 Cd1 N4 93.39(8) . .
N1 Cd1 N4 84.35(8) . .
N16 Cd2 N14 161.70(10) . .
N16 Cd2 N6 96.48(10) . 4_566
N14 Cd2 N6 89.41(8) . 4_566
N16 Cd2 N15 121.69(9) . .
N14 Cd2 N15 75.24(8) . .
N6 Cd2 N15 91.60(9) 4_566 .
N16 Cd2 N13 93.49(9) . .
N14 Cd2 N13 69.18(7) . .
N6 Cd2 N13 89.42(9) 4_566 .
N15 Cd2 N13 144.39(7) . .
N16 Cd2 N12 91.53(10) . .
N14 Cd2 N12 79.80(7) . .
N6 Cd2 N12 166.54(9) 4_566 .
N15 Cd2 N12 93.39(8) . .
N13 Cd2 N12 79.27(7) . .
C1 N1 C5 118.7(2) . .
C1 N1 Cd1 125.24(18) . .
C5 N1 Cd1 116.06(16) . .
C6 N2 C8 123.7(2) . .
C6 N2 Cd1 121.60(17) . .
C8 N2 Cd1 113.63(16) . .
C9 N3 C10 110.4(2) . .
C9 N3 C14 109.0(2) . .
C10 N3 C14 109.2(2) . .
C9 N3 Cd1 104.03(15) . .
C10 N3 Cd1 113.29(15) . .
C14 N3 Cd1 110.80(17) . .
N5 N4 Cd1 124.88(19) . .
N4 N5 N6 178.4(3) . .
N5 N6 Cd2 126.2(2) . 4_565
N8 N7 Cd1 128.2(2) . .
N9 N8 N7 177.4(3) . .
N11 N10 Cd1 126.00(18) . .
N12 N11 N10 177.1(3) . .
N11 N12 Cd2 120.05(18) . .
C15 N13 C19 119.3(2) . .
C15 N13 Cd2 123.95(18) . .
C19 N13 Cd2 116.61(17) . .
C20 N14 C22 124.0(2) . .
C20 N14 Cd2 121.33(18) . .
C22 N14 Cd2 114.44(16) . .
C24 N15 C23 111.8(2) . .
C24 N15 C28 109.0(2) . .
C23 N15 C28 107.7(2) . .
C24 N15 Cd2 111.39(16) . .
C23 N15 Cd2 104.39(16) . .
C28 N15 Cd2 112.44(17) . .
N17 N16 Cd2 125.3(2) . .
N18 N17 N16 176.6(4) . .
N1 C1 C2 123.5(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 118.2(3) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C2 C3 C4 119.2(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 120.7(2) . .
N1 C5 C6 116.2(2) . .
C4 C5 C6 123.1(2) . .
N2 C6 C7 123.9(3) . .
N2 C6 C5 116.6(2) . .
C7 C6 C5 119.5(2) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 C9 109.2(2) . .
N2 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
N2 C8 H8B 109.8 . .
C9 C8 H8B 109.8 . .
H8A C8 H8B 108.3 . .
N3 C9 C8 113.8(2) . .
N3 C9 H9A 108.8 . .
C8 C9 H9A 108.8 . .
N3 C9 H9B 108.8 . .
C8 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
N3 C10 C11 111.4(2) . .
N3 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N3 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C12 C11 C10 111.6(3) . .
C12 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C13 C12 C11 110.1(3) . .
C13 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.2 . .
C14 C13 C12 111.5(3) . .
C14 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
C14 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
N3 C14 C13 112.1(2) . .
N3 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
N3 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
N13 C15 C16 122.8(3) . .
N13 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C15 C16 C17 118.5(3) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
C16 C17 C18 119.5(3) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C17 C18 C19 119.0(3) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
N13 C19 C18 120.9(3) . .
N13 C19 C20 116.0(2) . .
C18 C19 C20 123.1(2) . .
N14 C20 C19 116.8(2) . .
N14 C20 C21 124.2(3) . .
C19 C20 C21 119.0(2) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N14 C22 C23 109.3(2) . .
N14 C22 H22A 109.8 . .
C23 C22 H22A 109.8 . .
N14 C22 H22B 109.8 . .
C23 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
N15 C23 C22 114.1(2) . .
N15 C23 H23A 108.7 . .
C22 C23 H23A 108.7 . .
N15 C23 H23B 108.7 . .
C22 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
N15 C24 C25 111.3(2) . .
N15 C24 H24A 109.4 . .
C25 C24 H24A 109.4 . .
N15 C24 H24B 109.4 . .
C25 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C24 C25 C26 112.4(3) . .
C24 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C24 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.9 . .
C25 C26 C27 110.1(3) . .
C25 C26 H26A 109.6 . .
C27 C26 H26A 109.6 . .
C25 C26 H26B 109.6 . .
C27 C26 H26B 109.6 . .
H26A C26 H26B 108.2 . .
C28 C27 C26 111.4(3) . .
C28 C27 H27A 109.4 . .
C26 C27 H27A 109.4 . .
C28 C27 H27B 109.4 . .
C26 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
N15 C28 C27 111.6(2) . .
N15 C28 H28A 109.3 . .
C27 C28 H28A 109.3 . .
N15 C28 H28B 109.3 . .
C27 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N10 2.237(2) .
Cd1 N7 2.299(2) .
Cd1 N2 2.322(2) .
Cd1 N3 2.404(2) .
Cd1 N1 2.419(2) .
Cd1 N4 2.483(2) .
Cd2 N16 2.194(2) .
Cd2 N14 2.317(2) .
Cd2 N6 2.372(2) 4_566
Cd2 N15 2.377(2) .
Cd2 N13 2.382(2) .
Cd2 N12 2.578(2) .
N1 C1 1.331(3) .
N1 C5 1.347(3) .
N2 C6 1.273(3) .
N2 C8 1.454(3) .
N3 C9 1.478(3) .
N3 C10 1.479(3) .
N3 C14 1.491(4) .
N4 N5 1.164(3) .
N5 N6 1.172(3) .
N6 Cd2 2.372(2) 4_565
N7 N8 1.174(3) .
N8 N9 1.160(3) .
N10 N11 1.180(3) .
N11 N12 1.165(3) .
N13 C15 1.331(3) .
N13 C19 1.346(3) .
N14 C20 1.271(3) .
N14 C22 1.451(3) .
N15 C24 1.462(3) .
N15 C23 1.483(3) .
N15 C28 1.489(4) .
N16 N17 1.167(4) .
N17 N18 1.148(4) .
C1 C2 1.376(4) .
C1 H1 0.9500 .
C2 C3 1.365(5) .
C2 H2 0.9500 .
C3 C4 1.386(5) .
C3 H3 0.9500 .
C4 C5 1.381(4) .
C4 H4 0.9500 .
C5 C6 1.502(4) .
C6 C7 1.497(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.512(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.515(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.512(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.510(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.502(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.370(4) .
C15 H15 0.9500 .
C16 C17 1.377(5) .
C16 H16 0.9500 .
C17 C18 1.380(4) .
C17 H17 0.9500 .
C18 C19 1.388(4) .
C18 H18 0.9500 .
C19 C20 1.503(4) .
C20 C21 1.507(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.508(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.487(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.512(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.513(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.501(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
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
C5 N1 C1 C2 -0.2(4)
Cd1 N1 C1 C2 -180.0(2)
N1 C1 C2 C3 1.3(4)
C1 C2 C3 C4 -0.9(5)
C2 C3 C4 C5 -0.6(5)
C1 N1 C5 C4 -1.4(4)
Cd1 N1 C5 C4 178.4(2)
C1 N1 C5 C6 179.2(2)
Cd1 N1 C5 C6 -1.0(3)
C3 C4 C5 N1 1.8(4)
C3 C4 C5 C6 -178.8(3)
C8 N2 C6 C7 -0.9(4)
Cd1 N2 C6 C7 166.7(2)
C8 N2 C6 C5 180.0(2)
Cd1 N2 C6 C5 -12.4(3)
N1 C5 C6 N2 8.5(3)
C4 C5 C6 N2 -170.9(3)
N1 C5 C6 C7 -170.7(3)
C4 C5 C6 C7 9.9(4)
C6 N2 C8 C9 -160.0(2)
Cd1 N2 C8 C9 31.5(3)
C10 N3 C9 C8 -73.4(3)
C14 N3 C9 C8 166.7(2)
Cd1 N3 C9 C8 48.4(3)
N2 C8 C9 N3 -56.1(3)
C9 N3 C10 C11 -178.0(2)
C14 N3 C10 C11 -58.2(3)
Cd1 N3 C10 C11 65.8(3)
N3 C10 C11 C12 57.1(3)
C10 C11 C12 C13 -53.3(4)
C11 C12 C13 C14 52.9(4)
C9 N3 C14 C13 179.0(2)
C10 N3 C14 C13 58.3(3)
Cd1 N3 C14 C13 -67.1(3)
C12 C13 C14 N3 -56.5(3)
C19 N13 C15 C16 0.2(4)
Cd2 N13 C15 C16 -175.7(2)
N13 C15 C16 C17 -1.2(5)
C15 C16 C17 C18 0.4(5)
C16 C17 C18 C19 1.2(5)
C15 N13 C19 C18 1.6(4)
Cd2 N13 C19 C18 177.76(19)
C15 N13 C19 C20 -177.6(2)
Cd2 N13 C19 C20 -1.4(3)
C17 C18 C19 N13 -2.3(4)
C17 C18 C19 C20 176.8(3)
C22 N14 C20 C19 175.8(2)
Cd2 N14 C20 C19 1.7(3)
C22 N14 C20 C21 -3.1(4)
Cd2 N14 C20 C21 -177.2(2)
N13 C19 C20 N14 -0.1(3)
C18 C19 C20 N14 -179.2(2)
N13 C19 C20 C21 178.8(2)
C18 C19 C20 C21 -0.3(4)
C20 N14 C22 C23 157.9(2)
Cd2 N14 C22 C23 -27.6(3)
C24 N15 C23 C22 71.8(3)
C28 N15 C23 C22 -168.4(2)
Cd2 N15 C23 C22 -48.7(3)
N14 C22 C23 N15 53.2(3)
C23 N15 C24 C25 178.8(2)
C28 N15 C24 C25 59.8(3)
Cd2 N15 C24 C25 -64.8(3)
N15 C24 C25 C26 -57.4(3)
C24 C25 C26 C27 51.9(4)
C25 C26 C27 C28 -51.0(4)
C24 N15 C28 C27 -59.6(3)
C23 N15 C28 C27 178.9(3)
Cd2 N15 C28 C27 64.4(3)
C26 C27 C28 N15 56.0(4)
