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#$Date: 2021-12-14 12:04:22 +0200 (Tue, 14 Dec 2021) $
#$Revision: 271399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565746.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_1565746
loop_
_publ_author_name
'Yakubu, Abdallah'
'Suzuki, Takayoshi'
'Kita, Masakazu'
_publ_section_title
;
 Dinuclear lanthanoid(III) dithiocarbamato complexes bridged by
 (E)-N-benzylidenepicolinohydrazonate: Syntheses, crystal structures and
 spectroscopic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119124
_journal_paper_doi               10.1016/j.ica.2019.119124
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety         'C50 H62 N10 Nd2 O4 S8'
_chemical_formula_sum            'C50 H62 N10 Nd2 O4 S8'
_chemical_formula_weight         1412.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.633(3)
_cell_angle_beta                 87.700(3)
_cell_angle_gamma                73.772(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8370(14)
_cell_length_b                   11.4378(12)
_cell_length_c                   12.4842(15)
_cell_measurement_reflns_used    8604
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.02
_cell_volume                     1461.4(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      188(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13267
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.020
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.051
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+5.8169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4681
_reflns_number_total             6295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3b9_Nd_pyrdtc_bphz.cif
_cod_data_source_block           '[Nd2(pyrdtc)4(Lbph)]'
_cod_database_code               1565746
_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   0.572
_shelx_estimated_absorpt_t_max   0.818
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.49584(4) 0.33587(4) 0.60393(3) 0.04244(14) Uani 1 1 d . . . . .
S1 S 0.2470(2) 0.4527(2) 0.70422(16) 0.0573(5) Uani 1 1 d . . . . .
S2 S 0.4904(2) 0.4741(2) 0.78682(15) 0.0594(5) Uani 1 1 d . . . . .
S3 S 0.4801(2) 0.1555(2) 0.80304(15) 0.0631(6) Uani 1 1 d . . . . .
S4 S 0.5847(2) 0.06775(19) 0.60128(14) 0.0592(5) Uani 1 1 d . . . . .
O1 O 0.3870(4) 0.5067(4) 0.4595(3) 0.0443(11) Uani 1 1 d . . . . .
O2 O 0.5849(6) 0.2954(5) 0.4193(4) 0.0634(15) Uani 1 1 d . . . . .
N1 N 0.2960(6) 0.3095(6) 0.5097(4) 0.0477(14) Uani 1 1 d . . . . .
N2 N 0.2051(6) 0.6133(6) 0.3531(5) 0.0519(15) Uani 1 1 d . . . . .
N3 N 0.2640(6) 0.7106(6) 0.3324(5) 0.0509(15) Uani 1 1 d . . . . .
N4 N 0.2644(7) 0.5543(6) 0.8759(5) 0.0608(18) Uani 1 1 d . . . . .
N5 N 0.6020(6) -0.0768(6) 0.7929(5) 0.0528(16) Uani 1 1 d . . . . .
C1 C 0.2505(8) 0.2118(7) 0.5378(6) 0.0528(18) Uani 1 1 d . . . . .
H1 H 0.3033 0.1410 0.5829 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1314(8) 0.2057(8) 0.5059(7) 0.060(2) Uani 1 1 d . . . . .
H2 H 0.1051 0.1325 0.5279 0.072 Uiso 1 1 calc R U . . .
C3 C 0.0523(10) 0.3076(10) 0.4420(8) 0.077(3) Uani 1 1 d . . . . .
H3 H -0.0311 0.3084 0.4203 0.092 Uiso 1 1 calc R U . . .
C4 C 0.1020(9) 0.4132(10) 0.4094(8) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.0516 0.4852 0.3641 0.089 Uiso 1 1 calc R U . . .
C5 C 0.2227(7) 0.4098(6) 0.4439(5) 0.0423(15) Uani 1 1 d . . . . .
C6 C 0.2769(7) 0.5156(7) 0.4190(5) 0.0434(16) Uani 1 1 d . . . . .
C7 C 0.1969(8) 0.8125(8) 0.2747(7) 0.063(2) Uani 1 1 d . . . . .
H7 H 0.2393 0.8759 0.2620 0.076 Uiso 1 1 calc R U . . .
C8 C 0.0723(8) 0.8486(8) 0.2264(7) 0.064(2) Uani 1 1 d . . . . .
C9 C -0.0107(8) 0.7797(9) 0.2325(7) 0.063(2) Uani 1 1 d . . . . .
H9 H 0.0114 0.6974 0.2718 0.076 Uiso 1 1 calc R U . . .
C10 C -0.1326(10) 0.8323(10) 0.1789(8) 0.083(3) Uani 1 1 d . . . . .
H10 H -0.1928 0.7850 0.1860 0.100 Uiso 1 1 calc R U . . .
C11 C -0.1650(15) 0.9465(14) 0.1189(17) 0.174(9) Uani 1 1 d . . . . .
H11 H -0.2462 0.9799 0.0830 0.208 Uiso 1 1 calc R U . . .
C14 C 0.3274(8) 0.4987(6) 0.7959(5) 0.0492(18) Uani 1 1 d . . . . .
C15 C 0.1249(9) 0.5802(10) 0.8905(7) 0.078(3) Uani 1 1 d . . . . .
H15A H 0.0972 0.5035 0.8992 0.094 Uiso 1 1 calc R U . . .
H15B H 0.0777 0.6402 0.8283 0.094 Uiso 1 1 calc R U . . .
C16 C 0.1054(14) 0.6335(15) 0.9926(12) 0.130(5) Uani 1 1 d . . . . .
H16A H 0.0370 0.7128 0.9802 0.156 Uiso 1 1 calc R U . . .
H16B H 0.0765 0.5762 1.0509 0.156 Uiso 1 1 calc R U . . .
C17 C 0.2165(13) 0.6533(13) 1.0260(9) 0.118(5) Uani 1 1 d . . . . .
H17A H 0.2329 0.6178 1.1042 0.142 Uiso 1 1 calc R U . . .
H17B H 0.2072 0.7432 1.0161 0.142 Uiso 1 1 calc R U . . .
C18 C 0.3255(10) 0.5934(9) 0.9603(7) 0.077(3) Uani 1 1 d . . . . .
H18A H 0.3736 0.6527 0.9276 0.092 Uiso 1 1 calc R U . . .
H18B H 0.3852 0.5215 1.0056 0.092 Uiso 1 1 calc R U . . .
C19 C 0.5579(7) 0.0374(6) 0.7392(5) 0.0451(16) Uani 1 1 d . . . . .
C20 C 0.5890(9) -0.1156(8) 0.9102(6) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.4989 -0.1141 0.9287 0.081 Uiso 1 1 calc R U . . .
H20B H 0.6164 -0.0610 0.9517 0.081 Uiso 1 1 calc R U . . .
C21 C 0.6749(15) -0.2436(10) 0.9337(8) 0.122(5) Uani 1 1 d . . . . .
H21A H 0.7551 -0.2439 0.9691 0.146 Uiso 1 1 calc R U . . .
H21B H 0.6320 -0.2970 0.9840 0.146 Uiso 1 1 calc R U . . .
C22 C 0.7041(15) -0.2900(10) 0.8349(8) 0.127(6) Uani 1 1 d . . . . .
H22A H 0.6508 -0.3456 0.8270 0.152 Uiso 1 1 calc R U . . .
H22B H 0.7958 -0.3375 0.8347 0.152 Uiso 1 1 calc R U . . .
C23 C 0.6769(12) -0.1825(8) 0.7434(7) 0.086(3) Uani 1 1 d . . . . .
H23A H 0.7577 -0.1677 0.7123 0.103 Uiso 1 1 calc R U . . .
H23B H 0.6265 -0.1969 0.6851 0.103 Uiso 1 1 calc R U . . .
C24 C 0.702(3) 0.2086(15) 0.3843(12) 0.251(16) Uani 1 1 d . . . . .
H24A H 0.7660 0.2548 0.3597 0.302 Uiso 1 1 calc R U . . .
H24B H 0.7397 0.1450 0.4480 0.302 Uiso 1 1 calc R U . . .
C25 C 0.684(2) 0.1544(19) 0.3081(18) 0.225(12) Uani 1 1 d . . . . .
H25A H 0.7659 0.0990 0.2900 0.270 Uiso 1 1 calc R U . . .
H25B H 0.6230 0.1062 0.3321 0.270 Uiso 1 1 calc R U . . .
H25C H 0.6493 0.2163 0.2437 0.270 Uiso 1 1 calc R U . . .
C26 C 0.0435(15) 0.9643(13) 0.1648(19) 0.212(12) Uani 1 1 d . . . . .
H26 H 0.1038 1.0115 0.1581 0.254 Uiso 1 1 calc R U . . .
C27 C -0.077(2) 1.0130(18) 0.111(2) 0.30(2) Uani 1 1 d . . . . .
H27 H -0.0973 1.0938 0.0687 0.364 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
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Nd1 O1 64.52(18) . 2_666
O1 Nd1 O2 69.62(17) . .
O1 Nd1 O2 74.22(17) 2_666 .
O1 Nd1 N1 63.32(17) . .
O1 Nd1 N1 126.69(16) 2_666 .
O2 Nd1 N1 78.35(19) . .
O1 Nd1 N3 124.99(17) . 2_666
O1 Nd1 N3 61.41(17) 2_666 2_666
O2 Nd1 N3 86.7(2) . 2_666
N1 Nd1 N3 158.9(2) . 2_666
O1 Nd1 S4 129.38(11) . .
O1 Nd1 S4 127.71(12) 2_666 .
O2 Nd1 S4 69.19(13) . .
N1 Nd1 S4 80.61(14) . .
N3 Nd1 S4 80.16(14) 2_666 .
O1 Nd1 S3 149.41(12) . .
O1 Nd1 S3 138.22(11) 2_666 .
O2 Nd1 S3 128.91(13) . .
N1 Nd1 S3 94.26(13) . .
N3 Nd1 S3 83.55(14) 2_666 .
S4 Nd1 S3 59.74(5) . .
O1 Nd1 S1 76.15(11) . .
O1 Nd1 S1 109.88(12) 2_666 .
O2 Nd1 S1 139.48(14) . .
N1 Nd1 S1 67.10(14) . .
N3 Nd1 S1 131.77(14) 2_666 .
S4 Nd1 S1 122.27(6) . .
S3 Nd1 S1 75.89(6) . .
O1 Nd1 S2 100.35(12) . .
O1 Nd1 S2 73.36(11) 2_666 .
O2 Nd1 S2 147.19(14) . .
N1 Nd1 S2 126.32(14) . .
N3 Nd1 S2 73.59(14) 2_666 .
S4 Nd1 S2 130.06(6) . .
S3 Nd1 S2 75.50(6) . .
S1 Nd1 S2 59.26(6) . .
C14 S1 Nd1 90.3(3) . .
C14 S2 Nd1 90.1(2) . .
C19 S3 Nd1 90.2(2) . .
C19 S4 Nd1 90.0(2) . .
C6 O1 Nd1 123.2(4) . .
C6 O1 Nd1 121.4(4) . 2_666
Nd1 O1 Nd1 115.48(18) . 2_666
C24 O2 Nd1 133.3(8) . .
C1 N1 C5 118.1(7) . .
C1 N1 Nd1 123.5(5) . .
C5 N1 Nd1 117.3(4) . .
C6 N2 N3 111.5(6) . .
C7 N3 N2 115.7(7) . .
C7 N3 Nd1 125.8(5) . 2_666
N2 N3 Nd1 118.2(4) . 2_666
C14 N4 C18 124.6(8) . .
C14 N4 C15 123.4(7) . .
C18 N4 C15 111.9(7) . .
C19 N5 C20 125.0(6) . .
C19 N5 C23 124.5(6) . .
C20 N5 C23 110.4(6) . .
N1 C1 C2 124.7(8) . .
N1 C1 H1 117.6 . .
C2 C1 H1 117.6 . .
C3 C2 C1 118.8(8) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 116.7(9) . .
C2 C3 H3 121.6 . .
C4 C3 H3 121.6 . .
C5 C4 C3 120.2(9) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 121.3(7) . .
N1 C5 C6 115.2(6) . .
C4 C5 C6 123.3(7) . .
O1 C6 N2 125.9(6) . .
O1 C6 C5 119.2(6) . .
N2 C6 C5 114.9(6) . .
N3 C7 C8 132.9(8) . .
N3 C7 H7 113.6 . .
C8 C7 H7 113.6 . .
C9 C8 C26 120.5(10) . .
C9 C8 C7 126.8(8) . .
C26 C8 C7 112.6(9) . .
C8 C9 C10 118.9(9) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C11 C10 C9 122.2(11) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C27 117.6(13) . .
C10 C11 H11 121.2 . .
C27 C11 H11 121.2 . .
N4 C14 S1 120.7(6) . .
N4 C14 S2 119.2(6) . .
S1 C14 S2 120.1(4) . .
N4 C15 C16 102.3(9) . .
N4 C15 H15A 111.3 . .
C16 C15 H15A 111.3 . .
N4 C15 H15B 111.3 . .
C16 C15 H15B 111.3 . .
H15A C15 H15B 109.2 . .
C17 C16 C15 111.8(10) . .
C17 C16 H16A 109.3 . .
C15 C16 H16A 109.3 . .
C17 C16 H16B 109.3 . .
C15 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C16 C17 C18 108.9(10) . .
C16 C17 H17A 109.9 . .
C18 C17 H17A 109.9 . .
C16 C17 H17B 109.9 . .
C18 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
N4 C18 C17 104.2(9) . .
N4 C18 H18A 110.9 . .
C17 C18 H18A 110.9 . .
N4 C18 H18B 110.9 . .
C17 C18 H18B 110.9 . .
H18A C18 H18B 108.9 . .
N5 C19 S3 121.8(5) . .
N5 C19 S4 119.0(5) . .
S3 C19 S4 119.2(4) . .
N5 C20 C21 104.2(7) . .
N5 C20 H20A 110.9 . .
C21 C20 H20A 110.9 . .
N5 C20 H20B 110.9 . .
C21 C20 H20B 110.9 . .
H20A C20 H20B 108.9 . .
C22 C21 C20 109.3(9) . .
C22 C21 H21A 109.8 . .
C20 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
C20 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
C21 C22 C23 108.0(9) . .
C21 C22 H22A 110.1 . .
C23 C22 H22A 110.1 . .
C21 C22 H22B 110.1 . .
C23 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
N5 C23 C22 104.7(7) . .
N5 C23 H23A 110.8 . .
C22 C23 H23A 110.8 . .
N5 C23 H23B 110.8 . .
C22 C23 H23B 110.8 . .
H23A C23 H23B 108.9 . .
C25 C24 O2 115(3) . .
C25 C24 H24A 108.6 . .
O2 C24 H24A 108.6 . .
C25 C24 H24B 108.6 . .
O2 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C8 C26 C27 119.2(14) . .
C8 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C11 C27 C26 121.5(15) . .
C11 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.464(4) .
Nd1 O1 2.483(4) 2_666
Nd1 O2 2.533(5) .
Nd1 N1 2.620(6) .
Nd1 N3 2.632(6) 2_666
Nd1 S4 2.952(2) .
Nd1 S3 2.9633(19) .
Nd1 S1 2.990(2) .
Nd1 S2 2.9922(19) .
S1 C14 1.702(8) .
S2 C14 1.712(8) .
S3 C19 1.693(7) .
S4 C19 1.724(7) .
O1 C6 1.286(8) .
O1 Nd1 2.483(4) 2_666
O2 C24 1.48(2) .
N1 C1 1.329(9) .
N1 C5 1.351(9) .
N2 C6 1.329(9) .
N2 N3 1.412(9) .
N3 C7 1.293(10) .
N3 Nd1 2.632(6) 2_666
N4 C14 1.342(9) .
N4 C18 1.462(11) .
N4 C15 1.467(12) .
N5 C19 1.322(9) .
N5 C20 1.465(9) .
N5 C23 1.477(11) .
C1 C2 1.390(11) .
C1 H1 0.9500 .
C2 C3 1.375(13) .
C2 H2 0.9500 .
C3 C4 1.444(13) .
C3 H3 0.9500 .
C4 C5 1.382(11) .
C4 H4 0.9500 .
C5 C6 1.467(10) .
C7 C8 1.422(12) .
C7 H7 0.9500 .
C8 C9 1.343(12) .
C8 C26 1.364(15) .
C9 C10 1.427(13) .
C9 H9 0.9500 .
C10 C11 1.343(17) .
C10 H10 0.9500 .
C11 C27 1.37(2) .
C11 H11 0.9500 .
C15 C16 1.493(14) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.379(17) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.487(14) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C20 C21 1.484(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.419(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.491(13) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.27(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.41(2) .
C26 H26 0.9500 .
C27 H27 0.9500 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 N2 N3 C7 -175.6(7) . . . .
C6 N2 N3 Nd1 10.2(7) . . . 2_666
C5 N1 C1 C2 -1.2(11) . . . .
Nd1 N1 C1 C2 166.2(6) . . . .
N1 C1 C2 C3 -1.0(12) . . . .
C1 C2 C3 C4 2.1(12) . . . .
C2 C3 C4 C5 -1.2(13) . . . .
C1 N1 C5 C4 2.1(10) . . . .
Nd1 N1 C5 C4 -166.0(6) . . . .
C1 N1 C5 C6 178.1(6) . . . .
Nd1 N1 C5 C6 10.0(7) . . . .
C3 C4 C5 N1 -1.0(12) . . . .
C3 C4 C5 C6 -176.7(7) . . . .
Nd1 O1 C6 N2 169.6(5) . . . .
Nd1 O1 C6 N2 -10.1(9) 2_666 . . .
Nd1 O1 C6 C5 -11.6(8) . . . .
Nd1 O1 C6 C5 168.7(4) 2_666 . . .
N3 N2 C6 O1 -0.7(10) . . . .
N3 N2 C6 C5 -179.5(5) . . . .
N1 C5 C6 O1 0.2(9) . . . .
C4 C5 C6 O1 176.1(7) . . . .
N1 C5 C6 N2 179.1(6) . . . .
C4 C5 C6 N2 -5.0(10) . . . .
N2 N3 C7 C8 0.2(14) . . . .
Nd1 N3 C7 C8 173.9(8) 2_666 . . .
N3 C7 C8 C9 1.5(18) . . . .
N3 C7 C8 C26 -175.3(14) . . . .
C26 C8 C9 C10 -3.8(18) . . . .
C7 C8 C9 C10 179.6(9) . . . .
C8 C9 C10 C11 2.8(18) . . . .
C9 C10 C11 C27 -1(3) . . . .
C18 N4 C14 S1 178.0(7) . . . .
C15 N4 C14 S1 -0.3(11) . . . .
C18 N4 C14 S2 -2.0(11) . . . .
C15 N4 C14 S2 179.7(6) . . . .
Nd1 S1 C14 N4 -175.3(6) . . . .
Nd1 S1 C14 S2 4.8(4) . . . .
Nd1 S2 C14 N4 175.3(6) . . . .
Nd1 S2 C14 S1 -4.7(4) . . . .
C14 N4 C15 C16 176.3(9) . . . .
C18 N4 C15 C16 -2.2(12) . . . .
N4 C15 C16 C17 7.7(16) . . . .
C15 C16 C17 C18 -10.3(19) . . . .
C14 N4 C18 C17 178.1(9) . . . .
C15 N4 C18 C17 -3.5(12) . . . .
C16 C17 C18 N4 8.3(15) . . . .
C20 N5 C19 S3 0.7(12) . . . .
C23 N5 C19 S3 -176.4(8) . . . .
C20 N5 C19 S4 178.6(7) . . . .
C23 N5 C19 S4 1.5(12) . . . .
Nd1 S3 C19 N5 168.9(6) . . . .
Nd1 S3 C19 S4 -9.0(4) . . . .
Nd1 S4 C19 N5 -168.9(6) . . . .
Nd1 S4 C19 S3 9.1(4) . . . .
C19 N5 C20 C21 -169.1(9) . . . .
C23 N5 C20 C21 8.3(12) . . . .
N5 C20 C21 C22 -17.0(16) . . . .
C20 C21 C22 C23 19.2(18) . . . .
C19 N5 C23 C22 -179.9(10) . . . .
C20 N5 C23 C22 2.6(13) . . . .
C21 C22 C23 N5 -13.3(16) . . . .
Nd1 O2 C24 C25 136.2(13) . . . .
C9 C8 C26 C27 3(3) . . . .
C7 C8 C26 C27 180(2) . . . .
C10 C11 C27 C26 0(5) . . . .
C8 C26 C27 C11 -1(5) . . . .
