#------------------------------------------------------------------------------
#$Date: 2021-03-19 09:59:53 +0200 (Fri, 19 Mar 2021) $
#$Revision: 263159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561135.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_1561135
loop_
_publ_author_name
'Hu, Han'
'Zhai, Fupeng'
'Liu, Xiaofeng'
'Ling, Yun'
'Chen, Zhenxia'
'Zhou, Yaming'
_publ_section_title
;
 Hydrothermal syntheses and anion-induced structural transformation of
 three Cadmium phosphonates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              9
_journal_page_last               15
_journal_paper_doi               10.1016/j.jssc.2018.02.005
_journal_volume                  261
_journal_year                    2018
_chemical_formula_sum            'C24 H40 Cd5 N9 O28 P3 S2'
_chemical_formula_weight         1621.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.712(8)
_cell_length_b                   19.929(7)
_cell_length_c                   9.450(4)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.326
_cell_measurement_theta_min      2.320
_cell_volume                     4466(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17682
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.718
_exptl_absorpt_coefficient_mu    2.650
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.850215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.909
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0824
_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)+(0.0258P)²+181.6843P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.1991
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2958
_reflns_number_total             4055
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           a20425a
_cod_database_code               1561135
_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   0.619
_shelx_estimated_absorpt_t_max   0.778
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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 0.22764(7) 0.7500 0.9634(2) 0.0259(4) Uani 1 2 d S T P . .
Cd2 Cd 0.27985(5) 0.93013(6) 1.33532(14) 0.0262(3) Uani 1 1 d . . . . .
Cd3 Cd 0.20972(5) 1.07977(6) 1.26548(13) 0.0227(3) Uani 1 1 d . . . . .
O1 O 0.2135(4) 0.9659(5) 1.1811(12) 0.019(2) Uani 1 1 d . . . . .
P1 P 0.20288(15) 0.9264(2) 1.0469(5) 0.0182(9) Uani 1 1 d . . . . .
P2 P 0.2993(3) 0.7500 0.6955(7) 0.0217(13) Uani 1 2 d S T P . .
S1 S 0.37748(16) 0.9264(2) 1.0616(5) 0.0262(10) Uani 1 1 d . . . . .
O2 O 0.2249(4) 0.8564(5) 1.0537(13) 0.027(3) Uani 1 1 d . . . . .
O3 O 0.2257(4) 0.9634(5) 0.9128(11) 0.022(2) Uani 1 1 d . . . . .
O4 O 0.2801(4) 0.8112(5) 0.7784(13) 0.030(3) Uani 1 1 d . . . . .
O5 O 0.2807(7) 0.7500 0.5426(19) 0.034(4) Uani 1 2 d S T P . .
O6 O 0.3041(6) 0.7500 1.1049(16) 0.021(3) Uani 1 2 d S T P . .
O7 O 0.2518(10) 0.8264(7) 1.3431(18) 0.099(8) Uani 1 1 d . . . . .
O8 O 0.2770(5) 1.0800(7) 1.0723(17) 0.052(4) Uani 1 1 d . . . . .
O9 O 0.3645(5) 0.9332(9) 0.9161(14) 0.052(4) Uani 1 1 d . . . . .
O10 O 0.3379(5) 0.9634(7) 1.1495(14) 0.042(3) Uani 1 1 d . . . . .
O11 O 0.3755(7) 0.8552(7) 1.109(2) 0.066(5) Uani 1 1 d . . . . .
O12 O 0.4346(5) 0.9500(8) 1.0893(14) 0.046(4) Uani 1 1 d . . . . .
N1 N -0.1389(5) 0.9112(7) 1.0331(13) 0.023(3) Uani 1 1 d . U . . .
N2 N -0.1352(5) 0.9107(7) 0.8910(17) 0.027(3) Uani 1 1 d . . . . .
N3 N -0.0501(5) 0.9132(7) 0.9804(14) 0.021(3) Uani 1 1 d . . . . .
N4 N 0.6389(14) 0.7900(19) 0.773(4) 0.050(9) Uani 0.5 1 d . . P . .
N5 N 0.6429(9) 0.7500 0.636(3) 0.048(7) Uani 1 2 d S T P . .
N6 N 0.5523(10) 0.7500 0.699(3) 0.084(11) Uani 1 2 d S T P . .
C1 C 0.1275(6) 0.9224(8) 1.0215(17) 0.018(3) Uani 1 1 d . . . . .
C2 C 0.0916(7) 0.9166(9) 1.1373(17) 0.028(4) Uani 1 1 d . . . . .
H2 H 0.1075 0.9160 1.2272 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0347(7) 0.9118(10) 1.1264(19) 0.031(4) Uani 1 1 d . . . . .
H3 H 0.0123 0.9064 1.2063 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0110(6) 0.9151(8) 0.9919(16) 0.018(3) Uani 1 1 d . . . . .
C5 C 0.0440(7) 0.9206(10) 0.874(2) 0.036(5) Uani 1 1 d . . . . .
H5 H 0.0286 0.9209 0.7834 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1020(7) 0.9256(10) 0.8970(19) 0.033(4) Uani 1 1 d . . . . .
H6 H 0.1247 0.9317 0.8179 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0816(6) 0.9129(8) 0.8607(18) 0.022(4) Uani 1 1 d . . . . .
H7 H -0.0670 0.9141 0.7694 0.026 Uiso 1 1 calc R U . . .
C8 C -0.0872(6) 0.9108(10) 1.083(2) 0.040(5) Uani 1 1 d . . . . .
H8 H -0.0782 0.9091 1.1792 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3762(11) 0.7500 0.686(2) 0.023(5) Uani 1 2 d S T P . .
C10 C 0.4061(12) 0.7500 0.822(4) 0.051(8) Uani 1 2 d S T P . .
H10 H 0.3860 0.7500 0.9063 0.062 Uiso 1 2 calc R U P . .
C11 C 0.4642(13) 0.7500 0.824(3) 0.057(10) Uani 1 2 d S T P . .
H11 H 0.4837 0.7500 0.9088 0.068 Uiso 1 2 calc R U P . .
C12 C 0.4938(12) 0.7500 0.692(3) 0.037(7) Uani 1 2 d S TU P . .
C13 C 0.4649(11) 0.7500 0.562(3) 0.039(7) Uani 1 2 d S T P . .
H13 H 0.4856 0.7500 0.4789 0.047 Uiso 1 2 calc R U P . .
C14 C 0.4064(10) 0.7500 0.554(3) 0.029(6) Uani 1 2 d S T P . .
H14 H 0.3876 0.7500 0.4679 0.035 Uiso 1 2 calc R U P . .
C15 C 0.5922(11) 0.7500 0.594(3) 0.034(6) Uani 1 2 d S T P . .
C16 C 0.5840(15) 0.794(2) 0.807(5) 0.048(12) Uani 0.5 1 d . . P . .
O13 O 0.1612(12) 0.7500 1.196(3) 0.018(7) Uani 0.5 2 d S T P . .
O14 O 0.5402(7) 0.9130(8) 0.9936(17) 0.060(4) Uani 1 1 d . . . . .
O15 O 0.4494(10) 0.7500 0.194(3) 0.069(7) Uani 1 2 d S T P . .
O16 O 0.6376(14) 0.8402(17) 0.989(3) 0.064(9) Uani 0.5 1 d . . P . .
O17 O 0.5633(18) 0.777(2) 0.157(5) 0.114(16) Uiso 0.5 1 d . . P . .
O18 O 0.2170(11) 0.7500 1.153(3) 0.016(6) Uiso 0.5 2 d S . P . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
O18 Cd1 N5 107.0(11) . 6_557
O18 Cd1 O6 61.6(9) . .
N5 Cd1 O6 168.6(8) 6_557 .
O18 Cd1 O2 68.1(3) . 7_575
N5 Cd1 O2 97.6(4) 6_557 7_575
O6 Cd1 O2 78.6(3) . 7_575
O18 Cd1 O2 68.1(3) . .
N5 Cd1 O2 97.6(4) 6_557 .
O6 Cd1 O2 78.6(3) . .
O2 Cd1 O2 136.0(6) 7_575 .
O18 Cd1 O4 140.5(6) . .
N5 Cd1 O4 99.1(7) 6_557 .
O6 Cd1 O4 90.8(4) . .
O2 Cd1 O4 137.5(4) 7_575 .
O2 Cd1 O4 79.7(4) . .
O18 Cd1 O4 140.5(6) . 7_575
N5 Cd1 O4 99.1(7) 6_557 7_575
O6 Cd1 O4 90.8(4) . 7_575
O2 Cd1 O4 79.7(4) 7_575 7_575
O2 Cd1 O4 137.5(4) . 7_575
O4 Cd1 O4 59.2(5) . 7_575
O18 Cd1 P2 154.2(9) . .
N5 Cd1 P2 98.9(7) 6_557 .
O6 Cd1 P2 92.5(4) . .
O2 Cd1 P2 109.0(3) 7_575 .
O2 Cd1 P2 109.0(3) . .
O4 Cd1 P2 29.7(3) . .
O4 Cd1 P2 29.7(3) 7_575 .
O7 Cd2 O3 150.3(7) . 2_575
O7 Cd2 O1 96.2(5) . .
O3 Cd2 O1 82.6(4) 2_575 .
O7 Cd2 N1 94.7(6) . 6_658
O3 Cd2 N1 91.6(4) 2_575 6_658
O1 Cd2 N1 166.8(4) . 6_658
O7 Cd2 O10 118.6(7) . .
O3 Cd2 O10 90.6(4) 2_575 .
O1 Cd2 O10 80.5(4) . .
N1 Cd2 O10 87.7(4) 6_658 .
O7 Cd2 O8 74.9(6) . 2_575
O3 Cd2 O8 76.4(4) 2_575 2_575
O1 Cd2 O8 102.5(4) . 2_575
N1 Cd2 O8 87.5(4) 6_658 2_575
O10 Cd2 O8 166.0(5) . 2_575
O7 Cd2 Cd3 132.5(6) . .
O3 Cd2 Cd3 39.1(3) 2_575 .
O1 Cd2 Cd3 43.5(2) . .
N1 Cd2 Cd3 129.6(4) 6_658 .
O10 Cd2 Cd3 84.0(3) . .
O8 Cd2 Cd3 89.0(3) 2_575 .
O4 Cd3 O3 105.7(4) 2_575 2_575
O4 Cd3 O9 99.4(5) 2_575 2_575
O3 Cd3 O9 95.5(4) 2_575 2_575
O4 Cd3 N2 92.2(4) 2_575 5_577
O3 Cd3 N2 162.0(4) 2_575 5_577
O9 Cd3 N2 79.5(5) 2_575 5_577
O4 Cd3 O1 161.8(4) 2_575 .
O3 Cd3 O1 79.6(4) 2_575 .
O9 Cd3 O1 97.4(5) 2_575 .
N2 Cd3 O1 83.9(4) 5_577 .
O4 Cd3 O8 88.1(5) 2_575 .
O3 Cd3 O8 91.1(4) 2_575 .
O9 Cd3 O8 168.3(5) 2_575 .
N2 Cd3 O8 91.2(5) 5_577 .
O1 Cd3 O8 74.2(4) . .
O4 Cd3 Cd2 142.0(3) 2_575 .
O3 Cd3 Cd2 39.3(3) 2_575 .
O9 Cd3 Cd2 98.8(4) 2_575 .
N2 Cd3 Cd2 123.9(3) 5_577 .
O1 Cd3 Cd2 40.2(2) . .
O8 Cd3 Cd2 80.2(3) . .
P1 O1 Cd2 119.5(5) . .
P1 O1 Cd3 139.6(6) . .
Cd2 O1 Cd3 96.3(4) . .
O2 P1 O1 113.1(7) . .
O2 P1 O3 110.8(7) . .
O1 P1 O3 112.1(6) . .
O2 P1 C1 108.1(7) . .
O1 P1 C1 107.4(7) . .
O3 P1 C1 104.9(7) . .
O5 P2 O4 113.9(6) . 7_575
O5 P2 O4 113.9(6) . .
O4 P2 O4 106.9(9) 7_575 .
O5 P2 C9 104.3(10) . .
O4 P2 C9 108.8(6) 7_575 .
O4 P2 C9 108.8(6) . .
O5 P2 Cd1 129.1(7) . .
O4 P2 Cd1 53.5(5) 7_575 .
O4 P2 Cd1 53.5(5) . .
C9 P2 Cd1 126.5(8) . .
O9 S1 O10 111.5(8) . .
O9 S1 O12 110.3(8) . .
O10 S1 O12 109.5(8) . .
O9 S1 O11 112.2(10) . .
O10 S1 O11 106.8(9) . .
O12 S1 O11 106.4(9) . .
P1 O2 Cd1 149.5(7) . .
P1 O3 Cd3 124.0(6) . 2_574
P1 O3 Cd2 133.5(6) . 2_574
Cd3 O3 Cd2 101.5(4) 2_574 2_574
P2 O4 Cd3 137.3(7) . 2_574
P2 O4 Cd1 96.8(5) . .
Cd3 O4 Cd1 125.8(5) 2_574 .
Cd3 O8 Cd2 107.7(5) . 2_574
S1 O9 Cd3 139.8(8) . 2_574
S1 O10 Cd2 131.9(8) . .
C8 N1 N2 107.5(14) . .
C8 N1 Cd2 125.4(12) . 6_558
N2 N1 Cd2 126.1(10) . 6_558
C7 N2 N1 106.4(14) . .
C7 N2 Cd3 127.0(13) . 5_577
N1 N2 Cd3 126.0(10) . 5_577
C8 N3 C7 104.5(13) . .
C8 N3 C4 127.8(14) . .
C7 N3 C4 127.7(13) . .
C16 N4 N5 107(3) . .
C16 N4 N4 93(3) . 7_575
N5 N4 N4 58.5(14) . 7_575
C15 N5 N4 102(2) . .
C15 N5 N4 102(2) . 7_575
N4 N5 N4 63(3) . 7_575
C15 N5 Cd1 137(2) . 6_657
N4 N5 Cd1 114.6(17) . 6_657
N4 N5 Cd1 114.6(17) 7_575 6_657
C15 N6 C12 131(3) . .
C15 N6 C16 98(2) . 7_575
C12 N6 C16 121(2) . 7_575
C15 N6 C16 98(2) . .
C12 N6 C16 121(2) . .
C16 N6 C16 69(4) 7_575 .
C6 C1 C2 115.0(14) . .
C6 C1 P1 124.6(13) . .
C2 C1 P1 120.4(12) . .
C3 C2 C1 123.7(15) . .
C3 C2 H2 118.1 . .
C1 C2 H2 118.1 . .
C2 C3 C4 117.9(16) . .
C2 C3 H3 121.1 . .
C4 C3 H3 121.1 . .
C5 C4 C3 121.2(14) . .
C5 C4 N3 120.7(14) . .
C3 C4 N3 118.0(13) . .
C4 C5 C6 116.2(16) . .
C4 C5 H5 121.9 . .
C6 C5 H5 121.9 . .
C1 C6 C5 125.8(16) . .
C1 C6 H6 117.1 . .
C5 C6 H6 117.1 . .
N2 C7 N3 110.7(15) . .
N2 C7 H7 124.6 . .
N3 C7 H7 124.6 . .
N1 C8 N3 110.8(17) . .
N1 C8 H8 124.6 . .
N3 C8 H8 124.6 . .
C14 C9 C10 121(2) . .
C14 C9 P2 122.5(18) . .
C10 C9 P2 116.4(19) . .
C11 C10 C9 120(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 119(3) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
N6 C12 C13 122(3) . .
N6 C12 C11 117(3) . .
C13 C12 C11 121(3) . .
C14 C13 C12 122(3) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C13 C14 C9 117(3) . .
C13 C14 H14 121.7 . .
C9 C14 H14 121.7 . .
N5 C15 N6 115(3) . .
N4 C16 N6 106(3) . .
N4 C16 C16 87(3) . 7_575
N6 C16 C16 55.5(19) . 7_575
O13 O18 Cd1 115(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O18 1.81(3) .
Cd1 N5 2.22(2) 6_557
Cd1 O6 2.253(14) .
Cd1 O2 2.286(11) 7_575
Cd1 O2 2.286(11) .
Cd1 O4 2.469(11) .
Cd1 O4 2.469(11) 7_575
Cd1 P2 3.049(6) .
Cd2 O7 2.173(13) .
Cd2 O3 2.249(10) 2_575
Cd2 O1 2.260(10) .
Cd2 N1 2.324(12) 6_658
Cd2 O10 2.328(13) .
Cd2 O8 2.622(16) 2_575
Cd2 Cd3 3.4777(19) .
Cd3 O4 2.189(11) 2_575
Cd3 O3 2.241(10) 2_575
Cd3 O9 2.278(13) 2_575
Cd3 N2 2.313(14) 5_577
Cd3 O1 2.407(10) .
Cd3 O8 2.425(14) .
O1 P1 1.514(11) .
P1 O2 1.491(11) .
P1 O3 1.563(11) .
P1 C1 1.805(15) .
P2 O5 1.511(18) .
P2 O4 1.520(12) 7_575
P2 O4 1.520(12) .
P2 C9 1.83(3) .
S1 O9 1.416(14) .
S1 O10 1.454(13) .
S1 O12 1.457(12) .
S1 O11 1.491(16) .
O3 Cd3 2.241(10) 2_574
O3 Cd2 2.249(10) 2_574
O4 Cd3 2.189(11) 2_574
O8 Cd2 2.622(16) 2_574
O9 Cd3 2.278(13) 2_574
N1 C8 1.31(2) .
N1 N2 1.346(19) .
N1 Cd2 2.324(12) 6_558
N2 C7 1.303(19) .
N2 Cd3 2.313(14) 5_577
N3 C8 1.31(2) .
N3 C7 1.36(2) .
N3 C4 1.455(19) .
N4 C16 1.34(5) .
N4 N5 1.52(4) .
N4 N4 1.59(7) 7_575
N5 C15 1.27(3) .
N5 N4 1.52(4) 7_575
N5 Cd1 2.22(2) 6_657
N6 C15 1.37(4) .
N6 C12 1.39(4) .
N6 C16 1.54(4) 7_575
N6 C16 1.54(4) .
C1 C6 1.33(2) .
C1 C2 1.39(2) .
C2 C3 1.36(2) .
C2 H2 0.9300 .
C3 C4 1.39(2) .
C3 H3 0.9300 .
C4 C5 1.37(2) .
C5 C6 1.40(2) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C14 1.44(3) .
C9 C10 1.46(4) .
C10 C11 1.38(4) .
C10 H10 0.9300 .
C11 C12 1.43(4) .
C11 H11 0.9300 .
C12 C13 1.40(4) .
C13 C14 1.39(3) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 C16 1.74(9) 7_575
O13 O18 1.39(4) .
O17 O17 1.07(8) 7_575
