#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314396.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_4314396
loop_
_publ_author_name
'Wai-Lun Man'
'William W. Y. Lam'
'Hoi-Ki Kwong'
'Shie-Ming Peng'
'Wing-Tak Wong'
'Tai-Chu Lau'
_publ_contact_author_address
;
Department of Biology and Chemistry
City University of Hong Kong
Tat Chee Road,
Kowloon Tong, 
Hong Kong.
;
_publ_contact_author_email       BHTCLAU@cityu.edu.hk
_publ_contact_author_fax         (852)27887406
_publ_contact_author_name        'Prof. T.C. Lau'
_publ_contact_author_phone       (852)27887811
_publ_section_title
;
 Reaction of a (Salen)ruthenium(VI) Nitrido Complex with Thiols. C-H Bond
 Activation by (Salen)ruthenium(IV) Sulfilamido Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              73
_journal_page_last               81
_journal_paper_doi               10.1021/ic901374f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C24 H30 N6 O2 Ru S, C H4 O'
_chemical_formula_sum            'C25 H34 N6 O3 Ru S'
_chemical_formula_weight         599.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2009-2-27
_audit_creation_method           SHELXL-97
_audit_update_record
;


2009-02-27 # Formatted by publCIF
;
_cell_angle_alpha                105.707(3)
_cell_angle_beta                 100.373(3)
_cell_angle_gamma                92.529(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0173(14)
_cell_length_b                   13.099(2)
_cell_length_c                   14.887(3)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.63
_cell_volume                     1473.3(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT & CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω & φ 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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9220
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.8994
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0886P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                4992
_reflns_number_total             6375
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic901374f_si_001.cif
_cod_data_source_block           wt1149w-shelxl
_cod_original_cell_volume        1473.3(4)
_cod_database_code               4314396
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
Ru1 Ru 0.97712(4) 0.10075(2) 0.29508(2) 0.03448(11) Uani 1 1 d . . .
S1 S 1.17028(14) 0.30235(8) 0.27833(8) 0.0500(3) Uani 1 1 d . . .
O1 O 0.8360(3) 0.1493(2) 0.19054(19) 0.0451(6) Uani 1 1 d . . .
O2 O 0.9232(3) 0.2320(2) 0.39045(19) 0.0421(6) Uani 1 1 d . . .
O3 O 0.9262(19) 0.4069(12) 0.0989(11) 0.161(5) Uani 0.50 1 d PDU . .
H3O H 1.0205 0.4277 0.1331 0.193 Uiso 0.50 1 calc PR . .
O4 O 0.626(2) 0.6788(11) 0.0620(13) 0.164(5) Uani 0.50 1 d PDU . .
H4O H 0.5557 0.7033 0.0938 0.197 Uiso 0.50 1 calc PR . .
N1 N 1.0249(4) -0.0339(2) 0.2070(2) 0.0390(7) Uani 1 1 d . . .
N2 N 1.1102(4) 0.0438(2) 0.3944(2) 0.0379(7) Uani 1 1 d . . .
N3 N 1.1777(4) 0.1823(2) 0.2916(2) 0.0365(6) Uani 1 1 d . . .
H3N H 1.2738 0.1556 0.2971 0.044 Uiso 1 1 calc R . .
N4 N 0.7614(4) 0.0143(3) 0.3104(3) 0.0508(9) Uani 1 1 d . . .
N5 N 0.6390(4) 0.0557(3) 0.3258(2) 0.0415(7) Uani 1 1 d . . .
N6 N 0.5143(5) 0.0912(4) 0.3439(3) 0.0635(11) Uani 1 1 d . . .
C1 C 0.7899(5) 0.0881(3) 0.1018(3) 0.0412(8) Uani 1 1 d . . .
C2 C 0.6814(5) 0.1310(4) 0.0383(3) 0.0498(10) Uani 1 1 d . . .
H2 H 0.6503 0.1996 0.0601 0.060 Uiso 1 1 calc R . .
C3 C 0.6208(5) 0.0733(4) -0.0553(3) 0.0551(11) Uani 1 1 d . . .
H3 H 0.5473 0.1024 -0.0953 0.066 Uiso 1 1 calc R . .
C4 C 0.6687(6) -0.0276(4) -0.0901(3) 0.0561(11) Uani 1 1 d . . .
H4 H 0.6282 -0.0661 -0.1534 0.067 Uiso 1 1 calc R . .
C5 C 0.7747(5) -0.0699(4) -0.0316(3) 0.0511(10) Uani 1 1 d . . .
H5 H 0.8072 -0.1375 -0.0560 0.061 Uiso 1 1 calc R . .
C6 C 0.8382(5) -0.0148(3) 0.0658(3) 0.0405(8) Uani 1 1 d . . .
C7 C 0.9542(5) -0.0687(3) 0.1171(3) 0.0435(9) Uani 1 1 d . . .
H7 H 0.9815 -0.1345 0.0834 0.052 Uiso 1 1 calc R . .
C8 C 1.1577(5) -0.0893(3) 0.2533(3) 0.0441(9) Uani 1 1 d . . .
H8 H 1.2682 -0.0525 0.2559 0.053 Uiso 1 1 calc R . .
C9 C 1.1655(6) -0.2050(3) 0.2068(3) 0.0541(11) Uani 1 1 d . . .
H9A H 1.1831 -0.2149 0.1423 0.065 Uiso 1 1 calc R . .
H9B H 1.0588 -0.2449 0.2037 0.065 Uiso 1 1 calc R . .
C10 C 1.3130(7) -0.2460(4) 0.2646(4) 0.0705(14) Uani 1 1 d . . .
H10A H 1.3151 -0.3217 0.2358 0.085 Uiso 1 1 calc R . .
H10B H 1.4201 -0.2100 0.2626 0.085 Uiso 1 1 calc R . .
C11 C 1.2963(7) -0.2276(4) 0.3656(4) 0.0650(13) Uani 1 1 d . . .
H11A H 1.3959 -0.2497 0.4003 0.078 Uiso 1 1 calc R . .
H11B H 1.1975 -0.2716 0.3678 0.078 Uiso 1 1 calc R . .
C12 C 1.2783(6) -0.1135(4) 0.4141(3) 0.0546(11) Uani 1 1 d . . .
H12A H 1.3848 -0.0707 0.4222 0.066 Uiso 1 1 calc R . .
H12B H 1.2542 -0.1078 0.4767 0.066 Uiso 1 1 calc R . .
C13 C 1.1350(6) -0.0708(3) 0.3561(3) 0.0458(9) Uani 1 1 d . . .
H13 H 1.0286 -0.1121 0.3538 0.055 Uiso 1 1 calc R . .
C14 C 1.1619(5) 0.0990(3) 0.4824(3) 0.0430(9) Uani 1 1 d . . .
H14 H 1.2256 0.0658 0.5229 0.052 Uiso 1 1 calc R . .
C15 C 1.1296(5) 0.2066(3) 0.5226(3) 0.0434(9) Uani 1 1 d . . .
C16 C 1.2169(6) 0.2559(4) 0.6178(3) 0.0573(11) Uani 1 1 d . . .
H16 H 1.2876 0.2166 0.6493 0.069 Uiso 1 1 calc R . .
C17 C 1.2002(7) 0.3591(4) 0.6646(3) 0.0653(13) Uani 1 1 d . . .
H17 H 1.2612 0.3900 0.7262 0.078 Uiso 1 1 calc R . .
C18 C 1.0900(6) 0.4181(4) 0.6185(3) 0.0620(12) Uani 1 1 d . . .
H18 H 1.0781 0.4884 0.6495 0.074 Uiso 1 1 calc R . .
C19 C 0.9996(6) 0.3713(3) 0.5273(3) 0.0518(10) Uani 1 1 d . . .
H19 H 0.9252 0.4110 0.4986 0.062 Uiso 1 1 calc R . .
C20 C 1.0147(5) 0.2667(3) 0.4761(3) 0.0407(8) Uani 1 1 d . . .
C21 C 1.3896(6) 0.3667(3) 0.3161(4) 0.0599(12) Uani 1 1 d . . .
C22 C 1.5014(7) 0.3162(4) 0.2467(5) 0.0820(17) Uani 1 1 d . . .
H22A H 1.4328 0.2894 0.1839 0.098 Uiso 1 1 calc R . .
H22B H 1.5529 0.2587 0.2659 0.098 Uiso 1 1 calc R . .
H22C H 1.5887 0.3688 0.2468 0.098 Uiso 1 1 calc R . .
C23 C 1.3635(8) 0.4808(4) 0.3136(5) 0.0883(19) Uani 1 1 d . . .
H23A H 1.3703 0.4873 0.2516 0.106 Uiso 1 1 calc R . .
H23B H 1.4502 0.5291 0.3607 0.106 Uiso 1 1 calc R . .
H23C H 1.2534 0.4975 0.3269 0.106 Uiso 1 1 calc R . .
C24 C 1.4609(7) 0.3619(4) 0.4164(4) 0.0800(17) Uani 1 1 d . . .
H24A H 1.3879 0.3946 0.4582 0.096 Uiso 1 1 calc R . .
H24B H 1.5730 0.3991 0.4380 0.096 Uiso 1 1 calc R . .
H24C H 1.4667 0.2888 0.4164 0.096 Uiso 1 1 calc R . .
C25 C 0.885(2) 0.4731(15) 0.0426(14) 0.137(6) Uani 0.50 1 d PDU . .
H25A H 0.9727 0.5315 0.0598 0.165 Uiso 0.50 1 calc PR . .
H25B H 0.7784 0.5001 0.0516 0.165 Uiso 0.50 1 calc PR . .
H25C H 0.8768 0.4342 -0.0230 0.165 Uiso 0.50 1 calc PR . .
C26 C 0.620(2) 0.5695(12) 0.0485(16) 0.151(7) Uani 0.50 1 d PDU . .
H26A H 0.7124 0.5542 0.0924 0.181 Uiso 0.50 1 calc PR . .
H26B H 0.6313 0.5348 -0.0155 0.181 Uiso 0.50 1 calc PR . .
H26C H 0.5138 0.5439 0.0593 0.181 Uiso 0.50 1 calc PR . .
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'
Ru Ru -1.2594 0.8363 '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
_geom_angle_publ_flag
N3 Ru1 N1 95.38(13) . . ?
N3 Ru1 N2 90.18(13) . . ?
N1 Ru1 N2 83.17(13) . . ?
N3 Ru1 O1 92.27(12) . . ?
N1 Ru1 O1 94.14(12) . . ?
N2 Ru1 O1 176.52(12) . . ?
N3 Ru1 O2 87.56(12) . . ?
N1 Ru1 O2 176.06(11) . . ?
N2 Ru1 O2 94.23(12) . . ?
O1 Ru1 O2 88.35(11) . . ?
N3 Ru1 N4 175.59(13) . . ?
N1 Ru1 N4 87.21(14) . . ?
N2 Ru1 N4 86.59(13) . . ?
O1 Ru1 N4 91.10(13) . . ?
O2 Ru1 N4 89.69(13) . . ?
N3 S1 C21 106.68(19) . . ?
C1 O1 Ru1 123.0(2) . . ?
C20 O2 Ru1 121.3(2) . . ?
C25 O3 H3O 109.5 . . ?
C26 O4 H4O 109.5 . . ?
C7 N1 C8 122.6(3) . . ?
C7 N1 Ru1 124.4(3) . . ?
C8 N1 Ru1 113.0(2) . . ?
C14 N2 C13 124.4(3) . . ?
C14 N2 Ru1 123.7(3) . . ?
C13 N2 Ru1 111.9(2) . . ?
S1 N3 Ru1 121.24(18) . . ?
S1 N3 H3N 119.4 . . ?
Ru1 N3 H3N 119.4 . . ?
N5 N4 Ru1 121.1(3) . . ?
N6 N5 N4 175.1(4) . . ?
O1 C1 C6 126.0(3) . . ?
O1 C1 C2 116.1(4) . . ?
C6 C1 C2 117.9(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 126.0(3) . . ?
C5 C6 C7 115.5(4) . . ?
N1 C7 C6 125.7(4) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C9 117.7(3) . . ?
N1 C8 C13 106.7(3) . . ?
C9 C8 C13 111.0(3) . . ?
N1 C8 H8 107.0 . . ?
C9 C8 H8 107.0 . . ?
C13 C8 H8 107.0 . . ?
C8 C9 C10 109.3(4) . . ?
C8 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C9 111.9(4) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 113.1(4) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 111.1(4) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C8 108.0(3) . . ?
N2 C13 C12 116.3(4) . . ?
C8 C13 C12 111.2(4) . . ?
N2 C13 H13 107.0 . . ?
C8 C13 H13 107.0 . . ?
C12 C13 H13 107.0 . . ?
N2 C14 C15 125.7(3) . . ?
N2 C14 H14 117.2 . . ?
C15 C14 H14 117.2 . . ?
C16 C15 C14 115.9(4) . . ?
C16 C15 C20 118.4(4) . . ?
C14 C15 C20 125.8(3) . . ?
C17 C16 C15 122.1(5) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 122.9(5) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
O2 C20 C19 117.0(4) . . ?
O2 C20 C15 125.6(4) . . ?
C19 C20 C15 117.4(4) . . ?
C24 C21 C22 111.7(5) . . ?
C24 C21 C23 111.6(5) . . ?
C22 C21 C23 110.7(5) . . ?
C24 C21 S1 109.1(4) . . ?
C22 C21 S1 111.5(4) . . ?
C23 C21 S1 101.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 1.908(3) . ?
Ru1 N1 1.991(3) . ?
Ru1 N2 1.995(3) . ?
Ru1 O1 2.018(3) . ?
Ru1 O2 2.030(3) . ?
Ru1 N4 2.106(3) . ?
S1 N3 1.639(3) . ?
S1 C21 1.838(5) . ?
O1 C1 1.323(5) . ?
O2 C20 1.300(5) . ?
O3 C25 1.373(9) . ?
O3 H3O 0.8200 . ?
O4 C26 1.389(9) . ?
O4 H4O 0.8200 . ?
N1 C7 1.301(5) . ?
N1 C8 1.487(5) . ?
N2 C14 1.294(5) . ?
N2 C13 1.490(5) . ?
N3 H3N 0.8600 . ?
N4 N5 1.171(5) . ?
N5 N6 1.166(5) . ?
C1 C6 1.409(6) . ?
C1 C2 1.415(5) . ?
C2 C3 1.380(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.429(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.495(6) . ?
C8 C13 1.528(6) . ?
C8 H8 0.9800 . ?
C9 C10 1.539(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.489(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.499(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.530(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9800 . ?
C14 C15 1.429(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.423(6) . ?
C15 C20 1.441(6) . ?
C16 C17 1.368(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(6) . ?
C19 H19 0.9300 . ?
C21 C24 1.518(8) . ?
C21 C22 1.524(7) . ?
C21 C23 1.527(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3N N6 1_655 0.86 2.21 3.057(5) 167 ?
