#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210602.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_7210602
loop_
_publ_author_name
'Luo, Yu-Hui'
'Yue, Feng-Xia'
'Yu, Xiao-Yang'
'Gu, Ling-Ling'
'Zhang, Hong'
'Chen, Xin'
_publ_section_title
;
 A series of entangled ZnII/CdII coordination polymers constructed from
 1,3,5-benzenetricarboxylate acid and flexible triazole ligands
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8116
_journal_paper_doi               10.1039/c3ce41157e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C19 H24 Cd N6 O8'
_chemical_formula_weight         576.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.229(4)
_cell_angle_beta                 111.668(4)
_cell_angle_gamma                107.805(4)
_cell_formula_units_Z            2
_cell_length_a                   10.168(3)
_cell_length_b                   10.872(3)
_cell_length_c                   12.335(3)
_cell_measurement_reflns_used    2746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0827
_cell_measurement_theta_min      2.4324
_cell_volume                     1168.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0422
_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       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6122
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.9074
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+0.5273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                3830
_reflns_number_total             4269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41157e.txt
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210602
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.18389(3) 0.33266(3) 0.60506(3) 0.02834(12) Uani 1 1 d . . .
C1 C 0.3994(4) 0.2240(4) 0.6265(4) 0.0326(9) Uani 1 1 d . D .
C2 C 0.5200(4) 0.1659(4) 0.6400(4) 0.0301(9) Uani 1 1 d . . .
C3 C 0.4943(4) 0.0381(4) 0.6579(4) 0.0317(9) Uani 1 1 d . . .
H3 H 0.4041 -0.0101 0.6620 0.038 Uiso 1 1 calc R . .
C4 C 0.6037(4) -0.0176(4) 0.6697(4) 0.0326(9) Uani 1 1 d . . .
C5 C 0.5725(5) -0.1567(4) 0.6836(5) 0.0465(12) Uani 1 1 d . . .
C6 C 0.7370(4) 0.0542(4) 0.6621(4) 0.0311(9) Uani 1 1 d . . .
H6 H 0.8093 0.0163 0.6688 0.037 Uiso 1 1 calc R . .
C7 C 0.7640(4) 0.1818(4) 0.6447(4) 0.0273(8) Uani 1 1 d . . .
C8 C 0.9115(4) 0.2553(4) 0.6371(4) 0.0293(8) Uani 1 1 d . . .
C9 C 0.6552(4) 0.2377(4) 0.6331(4) 0.0279(8) Uani 1 1 d . . .
H9 H 0.6723 0.3229 0.6208 0.033 Uiso 1 1 calc R . .
C10 C -0.0323(5) 0.1065(5) 0.3498(4) 0.0442(11) Uani 1 1 d . . .
H10 H -0.0130 0.0392 0.3857 0.053 Uiso 1 1 calc R D .
C11 C -0.0354(9) 0.2870(6) 0.3181(5) 0.078(2) Uani 1 1 d . . .
H11 H -0.0138 0.3783 0.3310 0.094 Uiso 1 1 calc R D .
C12 C -0.2130(7) -0.0359(6) 0.1404(5) 0.0675(16) Uani 1 1 d . . .
H12A H -0.3208 -0.0547 0.1161 0.081 Uiso 1 1 calc R A 1
H12B H -0.1910 -0.1090 0.1715 0.081 Uiso 1 1 calc R A 1
C13 C -0.1792(10) -0.0287(9) 0.0321(8) 0.063(2) Uani 0.70 1 d PU B 1
H13A H -0.2417 -0.1140 -0.0265 0.076 Uiso 0.70 1 calc PR B 1
H13B H -0.2135 0.0377 -0.0030 0.076 Uiso 0.70 1 calc PR B 1
C13' C -0.127(2) -0.0767(18) 0.0783(18) 0.053(4) Uani 0.30 1 d PU B 2
H13C H -0.0744 -0.1248 0.1283 0.064 Uiso 0.30 1 calc PR B 2
H13D H -0.2043 -0.1425 0.0047 0.064 Uiso 0.30 1 calc PR B 2
C14 C -0.0254(8) 0.0017(8) 0.0461(6) 0.091(2) Uani 1 1 d . . .
H14A H 0.0319 0.0914 0.0980 0.109 Uiso 1 1 calc R B 1
H14B H 0.0112 -0.0567 0.0929 0.109 Uiso 1 1 calc R B 1
C15 C 0.2743(8) 0.5484(7) 0.8501(5) 0.0660(16) Uani 1 1 d . . .
H15 H 0.2367 0.6004 0.8013 0.079 Uiso 1 1 calc R C 1
C16 C 0.3120(12) 0.3934(10) 0.9012(11) 0.055(3) Uani 0.50 1 d P D 1
H16 H 0.3204 0.3104 0.8967 0.066 Uiso 0.50 1 calc PR D 1
C17 C 0.2781(19) 0.6713(15) 1.0410(13) 0.057(4) Uani 0.50 1 d PU D 1
H17A H 0.3585 0.7018 1.1223 0.069 Uiso 0.50 1 calc PR D 1
H17B H 0.2790 0.7481 1.0074 0.069 Uiso 0.50 1 calc PR D 1
C18 C 0.1267(17) 0.6057(17) 1.0431(14) 0.066(4) Uani 0.50 1 d PU D 1
H18A H 0.1114 0.6691 1.0942 0.079 Uiso 0.50 1 calc PR D 1
H18B H 0.1296 0.5313 1.0795 0.079 Uiso 0.50 1 calc PR D 1
C19 C -0.0087(15) 0.5550(16) 0.9210(11) 0.078(4) Uani 0.50 1 d P D 1
N4 N 0.2988(15) 0.4540(12) 0.8117(11) 0.034(3) Uani 0.50 1 d P D 1
N5 N 0.3121(10) 0.4611(9) 0.9974(8) 0.058(2) Uani 0.50 1 d P D 1
N6 N 0.3046(11) 0.5722(10) 0.9655(8) 0.046(2) Uani 0.50 1 d P D 1
C16' C 0.4669(11) 0.5615(10) 0.8478(9) 0.049(2) Uani 0.50 1 d P D 2
H16' H 0.5427 0.5555 0.8249 0.058 Uiso 0.50 1 calc PR D 2
C17' C 0.3400(16) 0.7028(14) 1.0354(12) 0.054(3) Uani 0.50 1 d PU D 2
H17C H 0.3543 0.7913 1.0221 0.065 Uiso 0.50 1 calc PR D 2
H17D H 0.4199 0.7123 1.1130 0.065 Uiso 0.50 1 calc PR D 2
C18' C 0.1876(19) 0.6453(14) 1.0403(12) 0.051(3) Uani 0.50 1 d PU D 2
H18C H 0.1067 0.6342 0.9627 0.062 Uiso 0.50 1 calc PR D 2
H18D H 0.1823 0.7072 1.0999 0.062 Uiso 0.50 1 calc PR D 2
C19' C 0.1618(14) 0.5065(14) 1.0735(10) 0.065(3) Uani 0.50 1 d P D 2
N4' N 0.3199(14) 0.4863(13) 0.7821(12) 0.036(3) Uani 0.50 1 d P D 2
N5' N 0.4976(9) 0.6449(9) 0.9476(8) 0.054(2) Uani 0.50 1 d P D 2
N6' N 0.3577(11) 0.6246(10) 0.9432(9) 0.045(2) Uani 0.50 1 d P D 2
N1 N 0.0286(4) 0.2335(4) 0.4058(3) 0.0396(8) Uani 1 1 d . D .
N2 N -0.1292(7) 0.2052(6) 0.2143(5) 0.0871(19) Uani 1 1 d . B .
N3 N -0.1246(5) 0.0870(4) 0.2358(4) 0.0507(10) Uani 1 1 d . B .
O1 O 0.2795(4) 0.1551(3) 0.6294(4) 0.0551(10) Uani 1 1 d . D .
O2 O 0.4251(3) 0.3415(3) 0.6153(3) 0.0435(8) Uani 1 1 d . D .
O5 O 0.9353(3) 0.3664(3) 0.6127(3) 0.0402(7) Uani 1 1 d . . .
O4 O 0.6820(4) -0.1978(3) 0.6882(4) 0.0675(12) Uani 1 1 d . . .
H4 H 0.6560 -0.2769 0.6886 0.101 Uiso 1 1 calc R D .
O3 O 0.4576(4) -0.2231(4) 0.6904(5) 0.0780(14) Uani 1 1 d . . .
O6 O 1.0059(3) 0.1996(3) 0.6565(3) 0.0424(8) Uani 1 1 d . . .
O1W O 0.2391(4) 0.5325(4) 0.5444(4) 0.0804(15) Uani 1 1 d . D .
H1WB H 0.1812 0.5640 0.4951 0.096 Uiso 1 1 d R . .
H1WA H 0.3066 0.5999 0.6028 0.096 Uiso 1 1 d R . .
O2W O 0.6521(7) 0.5613(6) 0.6433(6) 0.0578(16) Uani 0.60 1 d P E 1
O2W' O 0.6603(10) 0.5736(7) 0.7589(8) 0.050(2) Uani 0.40 1 d P F 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
N4' Cd1 O6 97.1(2) . 1_455
N4' Cd1 N1 161.5(4) . .
O6 Cd1 N1 90.24(13) 1_455 .
N4' Cd1 O1W 77.8(3) . .
O6 Cd1 O1W 139.58(12) 1_455 .
N1 Cd1 O1W 85.62(15) . .
N4' Cd1 O2 85.2(3) . .
O6 Cd1 O2 134.88(10) 1_455 .
N1 Cd1 O2 101.59(13) . .
O1W Cd1 O2 85.13(12) . .
N4' Cd1 N4 14.0(3) . .
O6 Cd1 N4 83.9(3) 1_455 .
N1 Cd1 N4 166.4(3) . .
O1W Cd1 N4 90.9(3) . .
O2 Cd1 N4 91.2(3) . .
N4' Cd1 O1 105.4(4) . .
O6 Cd1 O1 82.28(10) 1_455 .
N1 Cd1 O1 92.37(13) . .
O1W Cd1 O1 138.00(13) . .
O2 Cd1 O1 54.16(10) . .
N4 Cd1 O1 99.0(3) . .
N4' Cd1 O5 86.7(3) . 1_455
O6 Cd1 O5 51.52(9) 1_455 1_455
N1 Cd1 O5 84.62(12) . 1_455
O1W Cd1 O5 88.06(12) . 1_455
O2 Cd1 O5 170.38(10) . 1_455
N4 Cd1 O5 82.1(3) . 1_455
O1 Cd1 O5 133.59(9) . 1_455
N4' Cd1 C1 96.1(4) . .
O6 Cd1 C1 108.53(11) 1_455 .
N1 Cd1 C1 97.60(13) . .
O1W Cd1 C1 111.88(13) . .
O2 Cd1 C1 27.31(11) . .
N4 Cd1 C1 95.9(3) . .
O1 Cd1 C1 26.85(11) . .
O5 Cd1 C1 160.03(11) 1_455 .
N4' Cd1 C8 94.0(3) . 1_455
O6 Cd1 C8 25.62(10) 1_455 1_455
N1 Cd1 C8 85.30(13) . 1_455
O1W Cd1 C8 114.02(13) . 1_455
O2 Cd1 C8 160.27(11) . 1_455
N4 Cd1 C8 84.1(3) . 1_455
O1 Cd1 C8 107.58(11) . 1_455
O5 Cd1 C8 26.03(10) 1_455 1_455
C1 Cd1 C8 134.09(12) . 1_455
O1 C1 O2 122.2(4) . .
O1 C1 C2 118.7(4) . .
O2 C1 C2 119.2(3) . .
O1 C1 Cd1 61.8(2) . .
O2 C1 Cd1 60.4(2) . .
C2 C1 Cd1 179.1(3) . .
C3 C2 C9 119.8(3) . .
C3 C2 C1 119.1(3) . .
C9 C2 C1 121.0(4) . .
C2 C3 C4 120.0(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C6 C4 C3 119.7(4) . .
C6 C4 C5 120.7(4) . .
C3 C4 C5 119.6(4) . .
O3 C5 O4 124.2(4) . .
O3 C5 C4 122.9(4) . .
O4 C5 C4 112.9(4) . .
C4 C6 C7 120.9(4) . .
C4 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C9 119.6(3) . .
C6 C7 C8 118.5(3) . .
C9 C7 C8 121.9(3) . .
O5 C8 O6 122.8(3) . .
O5 C8 C7 120.5(3) . .
O6 C8 C7 116.7(3) . .
O5 C8 Cd1 71.1(2) . 1_655
O6 C8 Cd1 52.14(19) . 1_655
C7 C8 Cd1 166.7(3) . 1_655
C7 C9 C2 120.1(4) . .
C7 C9 H9 120.0 . .
C2 C9 H9 120.0 . .
N1 C10 N3 111.0(4) . .
N1 C10 H10 124.5 . .
N3 C10 H10 124.5 . .
N2 C11 N1 116.5(5) . .
N2 C11 H11 121.8 . .
N1 C11 H11 121.8 . .
N3 C12 C13' 114.7(8) . .
N3 C12 C13 112.7(5) . .
N3 C12 H12A 109.1 . .
C13' C12 H12A 132.7 . .
C13 C12 H12A 109.1 . .
N3 C12 H12B 109.1 . .
C13' C12 H12B 74.3 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C14 C13 C12 119.4(7) . .
C14 C13 H13A 107.5 . .
C12 C13 H13A 107.5 . .
C14 C13 H13B 107.5 . .
C12 C13 H13B 107.5 . .
H13A C13 H13B 107.0 . .
C14 C13' C12 127.7(15) . .
C14 C13' H13C 105.4 . .
C12 C13' H13C 105.4 . .
C14 C13' H13D 105.4 . .
C12 C13' H13D 105.4 . .
H13C C13' H13D 106.0 . .
C13' C14 C14 139.8(11) . 2
C14 C14 C13 127.3(9) 2 .
C13' C14 H14A 114.7 . .
C14 C14 H14A 105.5 2 .
C13 C14 H14A 105.5 . .
C13' C14 H14B 66.0 . .
C14 C14 H14B 105.5 2 .
C13 C14 H14B 105.5 . .
H14A C14 H14B 106.1 . .
N6' C15 N4 122.6(9) . .
N6' C15 N4' 123.3(10) . .
N4 C15 N6 115.5(8) . .
N4' C15 N6 134.7(8) . .
N6' C15 H15 104.0 . .
N4 C15 H15 122.2 . .
N4' C15 H15 100.4 . .
N6 C15 H15 122.2 . .
N5 C16 N4 114.6(10) . .
N5 C16 H16 122.7 . .
N4 C16 H16 122.7 . .
C18 C17 N6 108.7(12) . .
C18 C17 H17A 110.0 . .
N6 C17 H17A 110.0 . .
C18 C17 H17B 110.0 . .
N6 C17 H17B 110.0 . .
H17A C17 H17B 108.3 . .
C17 C18 C19 114.9(13) . .
C17 C18 H18A 108.5 . .
C19 C18 H18A 108.5 . .
C17 C18 H18B 108.5 . .
C19 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C15 N4 C16 100.3(10) . .
C15 N4 Cd1 125.3(9) . .
C16 N4 Cd1 122.4(9) . .
N6 N5 C16 101.4(9) . .
C15 N6 N5 105.7(8) . .
C15 N6 C17 130.6(10) . .
N5 N6 C17 119.9(10) . .
N5' C16' N4' 115.3(10) . .
N5' C16' H16' 122.3 . .
N4' C16' H16' 122.3 . .
N6' C17' C18' 114.7(11) . .
N6' C17' H17C 108.6 . .
C18' C17' H17C 108.6 . .
N6' C17' H17D 108.6 . .
C18' C17' H17D 108.6 . .
H17C C17' H17D 107.6 . .
C17' C18' C19' 111.9(12) . .
C17' C18' H18C 109.2 . .
C19' C18' H18C 109.2 . .
C17' C18' H18D 109.2 . .
C19' C18' H18D 109.2 . .
H18C C18' H18D 107.9 . .
C15 N4' C16' 93.7(11) . .
C15 N4' Cd1 130.2(9) . .
C16' N4' Cd1 135.5(9) . .
C16' N5' N6' 102.8(8) . .
C15 N6' N5' 104.0(9) . .
C15 N6' C17' 135.0(10) . .
N5' N6' C17' 120.5(10) . .
C10 N1 C11 101.5(4) . .
C10 N1 Cd1 128.8(3) . .
C11 N1 Cd1 129.4(4) . .
C11 N2 N3 101.8(4) . .
C10 N3 N2 109.1(4) . .
C10 N3 C12 130.0(5) . .
N2 N3 C12 120.9(5) . .
C1 O1 Cd1 91.3(3) . .
C1 O2 Cd1 92.3(2) . .
C8 O5 Cd1 82.9(2) . 1_655
C5 O4 H4 109.5 . .
C8 O6 Cd1 102.2(2) . 1_655
Cd1 O1W H1WB 131.5 . .
Cd1 O1W H1WA 112.9 . .
H1WB O1W H1WA 105.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4' 2.244(14) .
Cd1 O6 2.284(3) 1_455
Cd1 N1 2.284(4) .
Cd1 O1W 2.348(3) .
Cd1 O2 2.380(3) .
Cd1 N4 2.394(13) .
Cd1 O1 2.413(3) .
Cd1 O5 2.696(3) 1_455
Cd1 C1 2.736(4) .
Cd1 C8 2.827(4) 1_455
C1 O1 1.236(5) .
C1 O2 1.257(5) .
C1 C2 1.509(5) .
C2 C3 1.391(6) .
C2 C9 1.397(5) .
C3 C4 1.392(5) .
C3 H3 0.9300 .
C4 C6 1.384(5) .
C4 C5 1.489(6) .
C5 O3 1.209(6) .
C5 O4 1.306(6) .
C6 C7 1.386(6) .
C6 H6 0.9300 .
C7 C9 1.389(5) .
C7 C8 1.511(5) .
C8 O5 1.250(5) .
C8 O6 1.251(4) .
C8 Cd1 2.827(4) 1_655
C9 H9 0.9300 .
C10 N1 1.312(6) .
C10 N3 1.319(6) .
C10 H10 0.9300 .
C11 N2 1.293(8) .
C11 N1 1.334(6) .
C11 H11 0.9300 .
C12 N3 1.457(7) .
C12 C13' 1.48(2) .
C12 C13 1.502(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.434(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13' C14 1.340(18) .
C13' H13C 0.9700 .
C13' H13D 0.9700 .
C14 C14 1.414(12) 2
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N6' 1.170(11) .
C15 N4 1.216(14) .
C15 N4' 1.315(15) .
C15 N6 1.317(11) .
C15 H15 0.9300 .
C16 N5 1.326(14) .
C16 N4 1.332(15) .
C16 H16 0.9300 .
C17 C18 1.498(18) .
C17 N6 1.499(18) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.514(19) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
N5 N6 1.325(13) .
C16' N5' 1.317(13) .
C16' N4' 1.332(17) .
C16' H16' 0.9300 .
C17' N6' 1.444(16) .
C17' C18' 1.511(18) .
C17' H17C 0.9700 .
C17' H17D 0.9700 .
C18' C19' 1.576(18) .
C18' H18C 0.9700 .
C18' H18D 0.9700 .
N5' N6' 1.350(13) .
N2 N3 1.351(7) .
O5 Cd1 2.696(3) 1_655
O4 H4 0.8200 .
O6 Cd1 2.284(3) 1_655
O1W H1WB 0.8599 .
O1W H1WA 0.8601 .
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
N4' Cd1 C1 O1 112.3(4) . .
O6 Cd1 C1 O1 12.7(3) 1_455 .
N1 Cd1 C1 O1 -80.1(3) . .
O1W Cd1 C1 O1 -168.4(3) . .
O2 Cd1 C1 O1 179.3(5) . .
N4 Cd1 C1 O1 98.2(4) . .
O5 Cd1 C1 O1 15.0(5) 1_455 .
C8 Cd1 C1 O1 10.7(4) 1_455 .
N4' Cd1 C1 O2 -67.0(4) . .
O6 Cd1 C1 O2 -166.6(3) 1_455 .
N1 Cd1 C1 O2 100.6(3) . .
O1W Cd1 C1 O2 12.3(3) . .
N4 Cd1 C1 O2 -81.1(4) . .
O1 Cd1 C1 O2 -179.3(5) . .
O5 Cd1 C1 O2 -164.3(3) 1_455 .
C8 Cd1 C1 O2 -168.6(2) 1_455 .
O1 C1 C2 C3 -1.4(6) . .
O2 C1 C2 C3 177.1(4) . .
O1 C1 C2 C9 177.7(4) . .
O2 C1 C2 C9 -3.8(6) . .
C9 C2 C3 C4 0.4(6) . .
C1 C2 C3 C4 179.5(4) . .
C2 C3 C4 C6 -0.7(6) . .
C2 C3 C4 C5 -177.4(4) . .
C6 C4 C5 O3 -179.9(5) . .
C3 C4 C5 O3 -3.2(8) . .
C6 C4 C5 O4 0.4(7) . .
C3 C4 C5 O4 177.1(4) . .
C3 C4 C6 C7 0.9(6) . .
C5 C4 C6 C7 177.6(4) . .
C4 C6 C7 C9 -0.8(6) . .
C4 C6 C7 C8 -179.9(4) . .
C6 C7 C8 O5 174.8(4) . .
C9 C7 C8 O5 -4.3(6) . .
C6 C7 C8 O6 -5.4(6) . .
C9 C7 C8 O6 175.5(4) . .
C6 C7 C8 Cd1 25.4(14) . 1_655
C9 C7 C8 Cd1 -153.7(10) . 1_655
C6 C7 C9 C2 0.5(6) . .
C8 C7 C9 C2 179.6(4) . .
C3 C2 C9 C7 -0.3(6) . .
C1 C2 C9 C7 -179.4(4) . .
N3 C12 C13 C14 57.0(10) . .
C13' C12 C13 C14 -44.3(13) . .
N3 C12 C13' C14 -40(2) . .
C13 C12 C13' C14 55.3(17) . .
C12 C13' C14 C14 -146.5(17) . 2
C12 C13' C14 C13 -54.2(17) . .
C12 C13 C14 C13' 46.6(14) . .
C12 C13 C14 C14 172.4(10) . 2
N6 C17 C18 C19 -60.2(18) . .
N6' C15 N4 C16 57.0(13) . .
N4' C15 N4 C16 157(3) . .
N6 C15 N4 C16 15.0(13) . .
N6' C15 N4 Cd1 -160.3(8) . .
N4' C15 N4 Cd1 -60(2) . .
N6 C15 N4 Cd1 157.6(7) . .
N5 C16 N4 C15 -7.2(14) . .
N5 C16 N4 Cd1 -151.4(8) . .
N4' Cd1 N4 C15 68(2) . .
O6 Cd1 N4 C15 -91.7(9) 1_455 .
N1 Cd1 N4 C15 -26.7(18) . .
O1W Cd1 N4 C15 48.1(9) . .
O2 Cd1 N4 C15 133.2(9) . .
O1 Cd1 N4 C15 -172.9(9) . .
O5 Cd1 N4 C15 -39.8(9) 1_455 .
C1 Cd1 N4 C15 160.2(9) . .
C8 Cd1 N4 C15 -66.0(9) 1_455 .
N4' Cd1 N4 C16 -156(3) . .
O6 Cd1 N4 C16 43.3(10) 1_455 .
N1 Cd1 N4 C16 108.3(13) . .
O1W Cd1 N4 C16 -176.9(10) . .
O2 Cd1 N4 C16 -91.7(10) . .
O1 Cd1 N4 C16 -37.9(10) . .
O5 Cd1 N4 C16 95.2(10) 1_455 .
C1 Cd1 N4 C16 -64.8(10) . .
C8 Cd1 N4 C16 69.1(10) 1_455 .
N4 C16 N5 N6 -2.5(13) . .
N6' C15 N6 N5 -128.6(15) . .
N4 C15 N6 N5 -17.6(13) . .
N4' C15 N6 N5 -40.0(16) . .
N6' C15 N6 C17 74.2(16) . .
N4 C15 N6 C17 -174.8(13) . .
N4' C15 N6 C17 162.8(13) . .
C16 N5 N6 C15 10.6(11) . .
C16 N5 N6 C17 170.8(11) . .
C18 C17 N6 C15 92.9(16) . .
C18 C17 N6 N5 -61.5(16) . .
N6' C17' C18' C19' 63.5(15) . .
N6' C15 N4' C16' -10.4(13) . .
N4 C15 N4' C16' -108(3) . .
N6 C15 N4' C16' -56.8(15) . .
N6' C15 N4' Cd1 177.8(8) . .
N4 C15 N4' Cd1 81(2) . .
N6 C15 N4' Cd1 131.4(12) . .
N5' C16' N4' C15 6.5(12) . .
N5' C16' N4' Cd1 177.5(9) . .
O6 Cd1 N4' C15 -46.9(10) 1_455 .
N1 Cd1 N4' C15 65.8(13) . .
O1W Cd1 N4' C15 92.4(10) . .
O2 Cd1 N4' C15 178.4(10) . .
N4 Cd1 N4' C15 -67(2) . .
O1 Cd1 N4' C15 -130.8(10) . .
O5 Cd1 N4' C15 3.6(10) 1_455 .
C1 Cd1 N4' C15 -156.5(10) . .
C8 Cd1 N4' C15 -21.4(10) 1_455 .
O6 Cd1 N4' C16' 144.8(12) 1_455 .
N1 Cd1 N4' C16' -102.5(17) . .
O1W Cd1 N4' C16' -75.9(12) . .
O2 Cd1 N4' C16' 10.1(12) . .
N4 Cd1 N4' C16' 125(4) . .
O1 Cd1 N4' C16' 60.9(13) . .
O5 Cd1 N4' C16' -164.6(13) 1_455 .
C1 Cd1 N4' C16' 35.2(13) . .
C8 Cd1 N4' C16' 170.4(12) 1_455 .
N4' C16' N5' N6' -2.2(13) . .
N4 C15 N6' N5' 41.4(13) . .
N4' C15 N6' N5' 9.9(13) . .
N6 C15 N6' N5' 131.6(15) . .
N4 C15 N6' C17' -146.8(14) . .
N4' C15 N6' C17' -178.3(13) . .
N6 C15 N6' C17' -56.6(15) . .
C16' N5' N6' C15 -3.9(11) . .
C16' N5' N6' C17' -177.2(11) . .
C18' C17' N6' C15 26(2) . .
C18' C17' N6' N5' -163.2(11) . .
N3 C10 N1 C11 0.9(6) . .
N3 C10 N1 Cd1 175.4(3) . .
N2 C11 N1 C10 0.0(8) . .
N2 C11 N1 Cd1 -174.5(5) . .
N4' Cd1 N1 C10 -169.3(9) . .
O6 Cd1 N1 C10 -55.5(4) 1_455 .
O1W Cd1 N1 C10 164.7(4) . .
O2 Cd1 N1 C10 80.6(4) . .
N4 Cd1 N1 C10 -119.8(11) . .
O1 Cd1 N1 C10 26.8(4) . .
O5 Cd1 N1 C10 -106.8(4) 1_455 .
C1 Cd1 N1 C10 53.2(4) . .
C8 Cd1 N1 C10 -80.7(4) 1_455 .
N4' Cd1 N1 C11 3.8(11) . .
O6 Cd1 N1 C11 117.5(5) 1_455 .
O1W Cd1 N1 C11 -22.2(5) . .
O2 Cd1 N1 C11 -106.4(5) . .
N4 Cd1 N1 C11 53.2(12) . .
O1 Cd1 N1 C11 -160.2(5) . .
O5 Cd1 N1 C11 66.2(5) 1_455 .
C1 Cd1 N1 C11 -133.8(5) . .
C8 Cd1 N1 C11 92.3(5) 1_455 .
N1 C11 N2 N3 -0.8(9) . .
N1 C10 N3 N2 -1.5(6) . .
N1 C10 N3 C12 178.5(5) . .
C11 N2 N3 C10 1.3(7) . .
C11 N2 N3 C12 -178.7(6) . .
C13' C12 N3 C10 -84.1(12) . .
C13 C12 N3 C10 -124.3(7) . .
C13' C12 N3 N2 95.9(11) . .
C13 C12 N3 N2 55.7(8) . .
O2 C1 O1 Cd1 0.7(5) . .
C2 C1 O1 Cd1 179.1(3) . .
N4' Cd1 O1 C1 -72.6(4) . .
O6 Cd1 O1 C1 -167.9(3) 1_455 .
N1 Cd1 O1 C1 102.2(3) . .
O1W Cd1 O1 C1 16.1(4) . .
O2 Cd1 O1 C1 -0.4(3) . .
N4 Cd1 O1 C1 -85.3(4) . .
O5 Cd1 O1 C1 -173.0(2) 1_455 .
C8 Cd1 O1 C1 -172.0(3) 1_455 .
O1 C1 O2 Cd1 -0.7(5) . .
C2 C1 O2 Cd1 -179.1(3) . .
N4' Cd1 O2 C1 113.3(4) . .
O6 Cd1 O2 C1 18.0(3) 1_455 .
N1 Cd1 O2 C1 -84.1(3) . .
O1W Cd1 O2 C1 -168.6(3) . .
N4 Cd1 O2 C1 100.6(4) . .
O1 Cd1 O2 C1 0.4(3) . .
C8 Cd1 O2 C1 24.8(5) 1_455 .
O6 C8 O5 Cd1 7.3(4) . 1_655
C7 C8 O5 Cd1 -172.9(4) . 1_655
O5 C8 O6 Cd1 -8.8(5) . 1_655
C7 C8 O6 Cd1 171.4(3) . 1_655
