#------------------------------------------------------------------------------
#$Date: 2019-06-20 15:15:38 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/17/1551700.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_1551700
loop_
_publ_author_name
'OWALUDE, Samson O.'
'EKE, Uche B.'
'ODEBUNMI, Ezekiel O.'
'NESTEROV, Vladimir N.'
'MEIJBOOM, Reinout'
'COVILLE, Neil J.'
_publ_section_title
;
 Crystal Structure of
 (Cycloocta-1,5-diene)tris(hydrazine)hydrido-ruthenium(II)
 tetraphenylborate
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              29
_journal_paper_doi               10.2116/xraystruct.28.29
_journal_volume                  28
_journal_year                    2012
_chemical_formula_moiety         'C24 H20 B, C8 H25 N6 Ru '
_chemical_formula_sum            'C32 H45 B N6 Ru'
_chemical_formula_weight         625.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7449(8)
_cell_length_b                   32.881(3)
_cell_length_c                   18.6962(16)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.30
_cell_volume                     5907.3(9)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'ω 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53876
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         13001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+10.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                10749
_reflns_number_total             13001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            28_29_1.txt
_cod_data_source_block           str0451new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1551700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.65636(2) 0.646041(6) 0.589432(11) 0.01320(6) Uani 1 1 d .
Ru2 Ru 0.64607(2) 0.396281(7) 0.862900(12) 0.01542(6) Uani 1 1 d .
N7 N 0.6602(3) 0.39529(9) 0.97906(14) 0.0251(6) Uani 1 1 d .
N8 N 0.7943(3) 0.40837(10) 1.01945(17) 0.0357(7) Uani 1 1 d .
N9 N 0.7631(3) 0.45244(8) 0.86294(14) 0.0209(5) Uani 1 1 d .
N10 N 0.7720(3) 0.48032(9) 0.92447(15) 0.0256(6) Uani 1 1 d .
N11 N 0.4606(3) 0.43778(8) 0.86811(14) 0.0203(5) Uani 1 1 d .
N12 N 0.4730(3) 0.46107(8) 0.93542(14) 0.0243(6) Uani 1 1 d .
C9 C 0.5784(5) 0.40233(13) 0.7477(2) 0.0465(6) Uani 1 1 d .
H9A H 0.5840 0.4309 0.7302 0.056 Uiso 1 1 calc R
C10 C 0.7059(4) 0.38283(10) 0.75888(16) 0.0287(7) Uani 1 1 d .
H10C H 0.7862 0.3987 0.7464 0.034 Uiso 1 1 calc R
C11 C 0.7067(5) 0.33670(13) 0.7438(2) 0.0465(6) Uani 1 1 d .
H11C H 0.6342 0.3308 0.7014 0.056 Uiso 1 1 calc R
H11D H 0.7977 0.3295 0.7302 0.056 Uiso 1 1 calc R
C12 C 0.6833(4) 0.31025(10) 0.80327(19) 0.0307(7) Uani 1 1 d .
H12C H 0.7736 0.2983 0.8258 0.037 Uiso 1 1 calc R
H12D H 0.6219 0.2876 0.7831 0.037 Uiso 1 1 calc R
C13 C 0.6187(4) 0.33123(9) 0.86168(16) 0.0289(7) Uani 1 1 d .
H13A H 0.6415 0.3182 0.9105 0.035 Uiso 1 1 calc R
C14 C 0.4884(3) 0.34995(9) 0.84851(17) 0.0256(7) Uani 1 1 d .
H14C H 0.4350 0.3478 0.8897 0.031 Uiso 1 1 calc R
C15 C 0.3980(3) 0.35104(9) 0.77462(19) 0.0270(7) Uani 1 1 d .
H15C H 0.3004 0.3556 0.7811 0.032 Uiso 1 1 calc R
H15D H 0.4025 0.3241 0.7514 0.032 Uiso 1 1 calc R
C16 C 0.4372(5) 0.38337(13) 0.7239(2) 0.0465(6) Uani 1 1 d .
H16C H 0.4350 0.3711 0.6753 0.056 Uiso 1 1 calc R
H16D H 0.3660 0.4051 0.7190 0.056 Uiso 1 1 calc R
N1 N 0.7346(3) 0.69868(8) 0.53925(14) 0.0196(5) Uani 1 1 d .
N2 N 0.8200(3) 0.72616(8) 0.58875(15) 0.0247(6) Uani 1 1 d .
N3 N 0.8526(2) 0.63487(8) 0.65819(14) 0.0190(5) Uani 1 1 d .
N4 N 0.9760(3) 0.64776(8) 0.62961(16) 0.0230(5) Uani 1 1 d .
N5 N 0.6211(3) 0.69299(8) 0.67182(14) 0.0241(6) Uani 1 1 d .
N6 N 0.6976(3) 0.68751(10) 0.74423(15) 0.0315(6) Uani 1 1 d .
C1 C 0.6013(3) 0.58301(8) 0.59859(15) 0.0170(5) Uani 1 1 d .
H1A H 0.6824 0.5647 0.6148 0.020 Uiso 1 1 calc R
C2 C 0.5586(3) 0.60540(8) 0.65459(15) 0.0177(6) Uani 1 1 d .
H2A H 0.6141 0.6000 0.7036 0.021 Uiso 1 1 calc R
C3 C 0.4090(3) 0.61762(10) 0.65568(16) 0.0228(6) Uani 1 1 d .
H3A H 0.4065 0.6371 0.6959 0.027 Uiso 1 1 calc R
H3B H 0.3552 0.5932 0.6652 0.027 Uiso 1 1 calc R
C4 C 0.3393(3) 0.63729(9) 0.58392(17) 0.0232(6) Uani 1 1 d .
H4A H 0.2916 0.6159 0.5517 0.028 Uiso 1 1 calc R
H4B H 0.2678 0.6568 0.5942 0.028 Uiso 1 1 calc R
C5 C 0.4429(3) 0.65942(9) 0.54470(15) 0.0188(6) Uani 1 1 d .
H5A H 0.4226 0.6890 0.5360 0.023 Uiso 1 1 calc R
C6 C 0.5082(3) 0.64053(8) 0.49165(15) 0.0182(6) Uani 1 1 d .
H6A H 0.5259 0.6591 0.4518 0.022 Uiso 1 1 calc R
C7 C 0.4839(3) 0.59640(9) 0.46853(16) 0.0223(6) Uani 1 1 d .
H7A H 0.5511 0.5887 0.4366 0.027 Uiso 1 1 calc R
H7B H 0.3891 0.5936 0.4402 0.027 Uiso 1 1 calc R
C8 C 0.4999(3) 0.56714(9) 0.53353(15) 0.0205(6) Uani 1 1 d .
H8A H 0.4078 0.5629 0.5480 0.025 Uiso 1 1 calc R
H8B H 0.5333 0.5405 0.5187 0.025 Uiso 1 1 calc R
B1B B 1.1070(3) 0.51462(9) 0.75496(17) 0.0155(6) Uani 1 1 d .
C1B C 1.0044(3) 0.51127(8) 0.67613(15) 0.0164(5) Uani 1 1 d .
C2B C 0.8887(3) 0.48538(9) 0.66099(16) 0.0192(6) Uani 1 1 d .
H2BA H 0.8692 0.4674 0.6978 0.023 Uiso 1 1 calc R
C3B C 0.8009(3) 0.48506(9) 0.59347(17) 0.0245(6) Uani 1 1 d .
H3BA H 0.7241 0.4669 0.5851 0.029 Uiso 1 1 calc R
C4B C 0.8258(3) 0.51115(10) 0.53901(16) 0.0256(7) Uani 1 1 d .
H4BA H 0.7676 0.5107 0.4929 0.031 Uiso 1 1 calc R
C5B C 0.9368(3) 0.53803(10) 0.55257(16) 0.0240(6) Uani 1 1 d .
H5BA H 0.9538 0.5566 0.5161 0.029 Uiso 1 1 calc R
C6B C 1.0228(3) 0.53774(9) 0.61969(15) 0.0199(6) Uani 1 1 d .
H6BA H 1.0981 0.5564 0.6278 0.024 Uiso 1 1 calc R
C7B C 1.0982(3) 0.47544(8) 0.80881(15) 0.0162(5) Uani 1 1 d .
C8B C 1.1129(3) 0.47936(9) 0.88443(16) 0.0197(6) Uani 1 1 d .
H8BA H 1.1197 0.5059 0.9050 0.024 Uiso 1 1 calc R
C9B C 1.1179(3) 0.44572(10) 0.93093(17) 0.0245(6) Uani 1 1 d .
H9BA H 1.1291 0.4497 0.9819 0.029 Uiso 1 1 calc R
C10B C 1.1066(3) 0.40671(10) 0.90280(19) 0.0275(7) Uani 1 1 d .
H10B H 1.1080 0.3838 0.9340 0.033 Uiso 1 1 calc R
C11B C 1.0931(3) 0.40154(9) 0.82816(19) 0.0252(7) Uani 1 1 d .
H11B H 1.0853 0.3749 0.8081 0.030 Uiso 1 1 calc R
C12B C 1.0909(3) 0.43503(9) 0.78257(17) 0.0208(6) Uani 1 1 d .
H12B H 1.0842 0.4306 0.7319 0.025 Uiso 1 1 calc R
C13B C 1.2710(3) 0.51583(8) 0.74474(15) 0.0164(5) Uani 1 1 d .
C14B C 1.3758(3) 0.53031(8) 0.79983(16) 0.0184(6) Uani 1 1 d .
H14B H 1.3498 0.5407 0.8431 0.022 Uiso 1 1 calc R
C15B C 1.5165(3) 0.53002(9) 0.79338(17) 0.0219(6) Uani 1 1 d .
H15B H 1.5840 0.5401 0.8319 0.026 Uiso 1 1 calc R
C16B C 1.5579(3) 0.51521(9) 0.73126(17) 0.0238(6) Uani 1 1 d .
H16B H 1.6531 0.5157 0.7260 0.029 Uiso 1 1 calc R
C17B C 1.4580(3) 0.49952(9) 0.67669(17) 0.0242(6) Uani 1 1 d .
H17B H 1.4853 0.4886 0.6342 0.029 Uiso 1 1 calc R
C18B C 1.3183(3) 0.49967(9) 0.68378(16) 0.0198(6) Uani 1 1 d .
H18B H 1.2522 0.4884 0.6459 0.024 Uiso 1 1 calc R
C19B C 1.0564(3) 0.55662(8) 0.79029(14) 0.0151(5) Uani 1 1 d .
C20B C 1.1238(3) 0.59434(8) 0.79193(15) 0.0175(6) Uani 1 1 d .
H20B H 1.2092 0.5961 0.7739 0.021 Uiso 1 1 calc R
C21B C 1.0699(3) 0.62957(9) 0.81923(15) 0.0200(6) Uani 1 1 d .
H21B H 1.1192 0.6545 0.8198 0.024 Uiso 1 1 calc R
C22B C 0.9451(3) 0.62808(9) 0.84528(15) 0.0207(6) Uani 1 1 d .
H22B H 0.9089 0.6518 0.8645 0.025 Uiso 1 1 calc R
C23B C 0.8736(3) 0.59141(9) 0.84291(16) 0.0218(6) Uani 1 1 d .
H23B H 0.7872 0.5900 0.8599 0.026 Uiso 1 1 calc R
C24B C 0.9287(3) 0.55691(9) 0.81566(15) 0.0187(6) Uani 1 1 d .
H24B H 0.8774 0.5323 0.8141 0.022 Uiso 1 1 calc R
B1A B 0.6419(3) 0.25268(9) 0.13875(17) 0.0145(6) Uani 1 1 d .
C1A C 0.5419(3) 0.29192(8) 0.11207(15) 0.0159(5) Uani 1 1 d .
C2A C 0.4495(3) 0.29364(9) 0.04595(15) 0.0186(6) Uani 1 1 d .
H2AA H 0.4373 0.2700 0.0164 0.022 Uiso 1 1 calc R
C3A C 0.3751(3) 0.32856(9) 0.02200(15) 0.0194(6) Uani 1 1 d .
H3AA H 0.3117 0.3281 -0.0225 0.023 Uiso 1 1 calc R
C4A C 0.3928(3) 0.36399(9) 0.06261(16) 0.0223(6) Uani 1 1 d .
H4AA H 0.3429 0.3880 0.0462 0.027 Uiso 1 1 calc R
C5A C 0.4851(3) 0.36375(9) 0.12808(16) 0.0218(6) Uani 1 1 d .
H5AA H 0.4994 0.3878 0.1566 0.026 Uiso 1 1 calc R
C6A C 0.5561(3) 0.32836(9) 0.15163(15) 0.0181(6) Uani 1 1 d .
H6AA H 0.6174 0.3288 0.1968 0.022 Uiso 1 1 calc R
C7A C 0.6674(3) 0.24969(8) 0.22827(15) 0.0156(5) Uani 1 1 d .
C8A C 0.5787(3) 0.22627(8) 0.26436(15) 0.0182(6) Uani 1 1 d .
H8AA H 0.5048 0.2117 0.2361 0.022 Uiso 1 1 calc R
C9A C 0.5949(3) 0.22365(9) 0.33960(16) 0.0215(6) Uani 1 1 d .
H9AA H 0.5326 0.2075 0.3616 0.026 Uiso 1 1 calc R
C10A C 0.7021(3) 0.24463(9) 0.38258(15) 0.0214(6) Uani 1 1 d .
H10A H 0.7138 0.2430 0.4340 0.026 Uiso 1 1 calc R
C11A C 0.7913(3) 0.26784(9) 0.34924(16) 0.0209(6) Uani 1 1 d .
H11A H 0.8649 0.2824 0.3779 0.025 Uiso 1 1 calc R
C12A C 0.7742(3) 0.27001(9) 0.27375(15) 0.0189(6) Uani 1 1 d .
H12A H 0.8377 0.2860 0.2523 0.023 Uiso 1 1 calc R
C13A C 0.5740(3) 0.20864(8) 0.10896(14) 0.0157(5) Uani 1 1 d .
C14A C 0.6569(3) 0.17363(8) 0.10793(15) 0.0175(5) Uani 1 1 d .
H14A H 0.7552 0.1766 0.1182 0.021 Uiso 1 1 calc R
C15A C 0.6025(3) 0.13501(9) 0.09273(16) 0.0221(6) Uani 1 1 d .
H15A H 0.6631 0.1124 0.0923 0.026 Uiso 1 1 calc R
C16A C 0.4589(3) 0.12941(9) 0.07816(17) 0.0243(6) Uani 1 1 d .
H16A H 0.4205 0.1031 0.0681 0.029 Uiso 1 1 calc R
C17A C 0.3730(3) 0.16308(9) 0.07867(16) 0.0231(6) Uani 1 1 d .
H17A H 0.2748 0.1598 0.0688 0.028 Uiso 1 1 calc R
C18A C 0.4300(3) 0.20151(9) 0.09362(15) 0.0196(6) Uani 1 1 d .
H18A H 0.3687 0.2240 0.0935 0.024 Uiso 1 1 calc R
C19A C 0.7905(3) 0.26083(8) 0.10900(14) 0.0153(5) Uani 1 1 d .
C20A C 0.7997(3) 0.28646(8) 0.05024(15) 0.0178(6) Uani 1 1 d .
H20A H 0.7184 0.3006 0.0282 0.021 Uiso 1 1 calc R
C21A C 0.9227(3) 0.29229(9) 0.02246(16) 0.0229(6) Uani 1 1 d .
H21A H 0.9235 0.3097 -0.0180 0.027 Uiso 1 1 calc R
C22A C 1.0431(3) 0.27270(9) 0.05381(17) 0.0256(7) Uani 1 1 d .
H22A H 1.1272 0.2765 0.0352 0.031 Uiso 1 1 calc R
C23A C 1.0394(3) 0.24757(10) 0.11259(17) 0.0251(6) Uani 1 1 d .
H23A H 1.1217 0.2340 0.1348 0.030 Uiso 1 1 calc R
C24A C 0.9161(3) 0.24201(9) 0.13955(16) 0.0212(6) Uani 1 1 d .
H24A H 0.9167 0.2247 0.1803 0.025 Uiso 1 1 calc R
H31 H 0.861(3) 0.6099(11) 0.6698(17) 0.017(8) Uiso 1 1 d .
H91 H 0.845(4) 0.4458(10) 0.8558(18) 0.025(9) Uiso 1 1 d .
H11 H 0.669(4) 0.7121(11) 0.5186(19) 0.025(9) Uiso 1 1 d .
H12 H 0.776(4) 0.6901(11) 0.504(2) 0.034(10) Uiso 1 1 d .
H111 H 0.440(4) 0.4558(11) 0.8285(19) 0.027(9) Uiso 1 1 d .
H81 H 0.862(4) 0.3936(12) 1.001(2) 0.035(10) Uiso 1 1 d .
H101 H 0.795(4) 0.4637(11) 0.961(2) 0.025(9) Uiso 1 1 d .
H121 H 0.544(4) 0.4778(11) 0.9346(19) 0.028(9) Uiso 1 1 d .
H32 H 0.856(4) 0.6498(11) 0.702(2) 0.031(10) Uiso 1 1 d .
H41 H 0.972(4) 0.6361(11) 0.586(2) 0.033(10) Uiso 1 1 d .
H102 H 0.839(4) 0.4972(12) 0.922(2) 0.038(11) Uiso 1 1 d .
H82 H 0.796(4) 0.4025(12) 1.059(2) 0.035(11) Uiso 1 1 d .
H21 H 0.894(4) 0.7117(12) 0.608(2) 0.033(10) Uiso 1 1 d .
H22 H 0.850(4) 0.7456(12) 0.563(2) 0.037(11) Uiso 1 1 d .
H51 H 0.543(5) 0.6997(13) 0.671(2) 0.051(14) Uiso 1 1 d .
H92 H 0.728(4) 0.4663(12) 0.824(2) 0.036(11) Uiso 1 1 d .
H71 H 0.600(4) 0.4146(13) 0.988(2) 0.042(11) Uiso 1 1 d .
H52 H 0.670(5) 0.7153(15) 0.657(2) 0.061(14) Uiso 1 1 d .
H112 H 0.385(4) 0.4228(11) 0.8672(19) 0.029(9) Uiso 1 1 d .
H122 H 0.397(5) 0.4768(13) 0.932(2) 0.046(12) Uiso 1 1 d .
H61 H 0.654(5) 0.6639(16) 0.762(3) 0.070(15) Uiso 1 1 d .
H62 H 0.686(4) 0.7097(14) 0.770(2) 0.053(13) Uiso 1 1 d .
H42 H 1.052(5) 0.6404(12) 0.661(2) 0.047(12) Uiso 1 1 d .
H72 H 0.638(5) 0.3708(14) 0.997(2) 0.054(13) Uiso 1 1 d .
H1 H 0.724(3) 0.6221(10) 0.5345(18) 0.025(9) Uiso 1 1 d .
H2 H 0.792(4) 0.3765(11) 0.878(2) 0.036(10) Uiso 1 1 d .
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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 '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
C2 Ru1 C6 97.62(11) . .
C2 Ru1 N3 89.36(10) . .
C6 Ru1 N3 154.47(11) . .
C2 Ru1 C5 81.70(11) . .
C6 Ru1 C5 38.29(11) . .
N3 Ru1 C5 166.39(10) . .
C2 Ru1 C1 38.04(10) . .
C6 Ru1 C1 81.07(11) . .
N3 Ru1 C1 89.81(10) . .
C5 Ru1 C1 89.42(11) . .
C2 Ru1 N1 165.70(11) . .
C6 Ru1 N1 86.21(10) . .
N3 Ru1 N1 93.05(10) . .
C5 Ru1 N1 93.18(11) . .
C1 Ru1 N1 155.91(10) . .
C2 Ru1 N5 84.57(11) . .
C6 Ru1 N5 119.03(11) . .
N3 Ru1 N5 85.97(10) . .
C5 Ru1 N5 83.00(11) . .
C1 Ru1 N5 122.53(11) . .
N1 Ru1 N5 81.54(11) . .
C2 Ru1 H1 110.1(12) . .
C6 Ru1 H1 71.7(12) . .
N3 Ru1 H1 82.8(12) . .
C5 Ru1 H1 109.9(12) . .
C1 Ru1 H1 72.4(12) . .
N1 Ru1 H1 84.2(12) . .
N5 Ru1 H1 161.4(13) . .
C14 Ru2 N7 92.29(11) . 1
C14 Ru2 N7 92.29(11) . .
C14 Ru2 C9 81.17(14) . .
N7 Ru2 C9 165.30(14) 1 .
N7 Ru2 C9 165.30(14) . .
C14 Ru2 C13 37.85(13) . .
N7 Ru2 C13 89.01(11) 1 .
N7 Ru2 C13 89.01(11) . .
C9 Ru2 C13 93.68(14) . .
C14 Ru2 C10 92.09(13) . .
N7 Ru2 C10 157.01(12) 1 .
N7 Ru2 C10 157.01(12) . .
C9 Ru2 C10 37.32(14) . .
C13 Ru2 C10 80.75(12) . .
C14 Ru2 N9 165.48(12) . .
N7 Ru2 N9 93.85(10) 1 .
N7 Ru2 N9 93.85(10) . .
C9 Ru2 N9 89.73(13) . .
C13 Ru2 N9 155.30(12) . .
C10 Ru2 N9 87.37(12) . .
C14 Ru2 N11 82.77(11) . 1
N7 Ru2 N11 83.35(10) 1 1
N7 Ru2 N11 83.35(10) . 1
C9 Ru2 N11 82.78(14) . 1
C13 Ru2 N11 119.80(12) . 1
C10 Ru2 N11 119.60(11) . 1
N9 Ru2 N11 84.89(10) . 1
C14 Ru2 N11 82.77(11) . .
N7 Ru2 N11 83.35(10) 1 .
N7 Ru2 N11 83.35(10) . .
C9 Ru2 N11 82.78(14) . .
C13 Ru2 N11 119.80(12) . .
C10 Ru2 N11 119.60(11) . .
N9 Ru2 N11 84.89(10) . .
N11 Ru2 N11 0.00(14) 1 .
C14 Ru2 H2 109.9(13) . .
N7 Ru2 H2 84.7(13) 1 .
N7 Ru2 H2 84.7(13) . .
C9 Ru2 H2 109.9(13) . .
C13 Ru2 H2 72.1(13) . .
C10 Ru2 H2 72.6(13) . .
N9 Ru2 H2 83.8(14) . .
N11 Ru2 H2 162.9(14) 1 .
N11 Ru2 H2 162.9(14) . .
N8 N7 Ru2 114.7(2) 1 .
N8 N7 Ru2 114.7(2) . .
N8 N7 H71 105(3) 1 .
N8 N7 H71 105(3) . .
Ru2 N7 H71 104(3) . .
N8 N7 H72 108(3) 1 .
N8 N7 H72 108(3) . .
Ru2 N7 H72 114(3) . .
H71 N7 H72 110(4) . .
N7 N8 H81 106(2) 1 .
N7 N8 H81 106(2) . .
N7 N8 H82 107(3) 1 .
N7 N8 H82 107(3) . .
H81 N8 H82 109(4) . .
N10 N9 Ru2 119.75(19) 1 .
N10 N9 Ru2 119.75(19) . .
N10 N9 H91 110(2) 1 .
N10 N9 H91 110(2) . .
Ru2 N9 H91 107(2) . .
N10 N9 H92 107(3) 1 .
N10 N9 H92 107(3) . .
Ru2 N9 H92 108(3) . .
H91 N9 H92 105(3) . .
N9 N10 H101 101(2) . .
N9 N10 H102 108(3) . .
H101 N10 H102 110(3) . .
N12 N11 Ru2 113.45(17) 1 .
N12 N11 Ru2 113.45(17) . .
N12 N11 H111 109(2) 1 .
N12 N11 H111 109(2) . .
Ru2 N11 H111 114(2) . .
N12 N11 H112 105(2) 1 .
N12 N11 H112 105(2) . .
Ru2 N11 H112 109(2) . .
H111 N11 H112 106(3) . .
N11 N12 H121 105(2) 1 .
N11 N12 H121 105(2) . .
N11 N12 H122 107(3) 1 .
N11 N12 H122 107(3) . .
H121 N12 H122 106(3) . .
C10 C9 C16 127.3(4) . .
C10 C9 Ru2 71.8(2) . .
C16 C9 Ru2 111.7(3) . .
C10 C9 H9A 112.9 . .
C16 C9 H9A 112.9 . .
Ru2 C9 H9A 112.9 . .
C9 C10 C11 117.4(4) . .
C9 C10 Ru2 70.9(2) . .
C11 C10 Ru2 112.0(2) . .
C9 C10 H10C 116.2 . .
C11 C10 H10C 116.2 . .
Ru2 C10 H10C 116.2 . .
C12 C11 C10 116.1(3) . .
C12 C11 H11C 108.3 . .
C10 C11 H11C 108.3 . .
C12 C11 H11D 108.3 . .
C10 C11 H11D 108.3 . .
H11C C11 H11D 107.4 . .
C11 C12 C13 114.5(3) . .
C11 C12 H12C 108.6 . .
C13 C12 H12C 108.6 . .
C11 C12 H12D 108.6 . .
C13 C12 H12D 108.6 . .
H12C C12 H12D 107.6 . .
C14 C13 C12 123.3(3) . .
C14 C13 Ru2 70.84(17) . .
C12 C13 Ru2 113.2(2) . .
C14 C13 H13A 114.0 . .
C12 C13 H13A 114.0 . .
Ru2 C13 H13A 114.0 . .
C13 C14 C15 123.1(3) . .
C13 C14 Ru2 71.31(18) . .
C15 C14 Ru2 113.2(2) . .
C13 C14 H14C 114.0 . .
C15 C14 H14C 114.0 . .
Ru2 C14 H14C 114.0 . .
C14 C15 C16 114.8(3) . .
C14 C15 H15C 108.6 . .
C16 C15 H15C 108.6 . .
C14 C15 H15D 108.6 . .
C16 C15 H15D 108.6 . .
H15C C15 H15D 107.5 . .
C9 C16 C15 114.7(3) . .
C9 C16 H16C 108.6 . .
C15 C16 H16C 108.6 . .
C9 C16 H16D 108.6 . .
C15 C16 H16D 108.6 . .
H16C C16 H16D 107.6 . .
N2 N1 Ru1 115.26(18) 1 .
N2 N1 Ru1 115.26(18) . .
N2 N1 H11 107(2) 1 .
N2 N1 H11 107(2) . .
Ru1 N1 H11 109(2) . .
N2 N1 H12 113(2) 1 .
N2 N1 H12 113(2) . .
Ru1 N1 H12 108(2) . .
H11 N1 H12 104(3) . .
N1 N2 H21 105(2) . .
N1 N2 H22 108(3) . .
H21 N2 H22 107(3) . .
N4 N3 Ru1 115.90(18) 1 .
N4 N3 Ru1 115.90(18) . .
N4 N3 H31 109(2) 1 .
N4 N3 H31 109(2) . .
Ru1 N3 H31 111(2) . .
N4 N3 H32 105(2) 1 .
N4 N3 H32 105(2) . .
Ru1 N3 H32 109(2) . .
H31 N3 H32 107(3) . .
N3 N4 H41 107(2) . .
N3 N4 H42 109(3) . .
H41 N4 H42 113(4) . .
N6 N5 Ru1 116.3(2) 1 .
N6 N5 Ru1 116.3(2) . .
N6 N5 H51 113(3) 1 .
N6 N5 H51 113(3) . .
Ru1 N5 H51 116(3) . .
N6 N5 H52 100(3) 1 .
N6 N5 H52 100(3) . .
Ru1 N5 H52 101(3) . .
H51 N5 H52 108(4) . .
N5 N6 H61 103(3) . .
N5 N6 H62 108(3) . .
H61 N6 H62 112(4) . .
C2 C1 C8 122.9(3) . .
C2 C1 Ru1 70.26(15) . .
C8 C1 Ru1 113.73(18) . .
C2 C1 H1A 114.2 . .
C8 C1 H1A 114.2 . .
Ru1 C1 H1A 114.2 . .
C1 C2 C3 123.8(3) . .
C1 C2 Ru1 71.70(15) . .
C3 C2 Ru1 111.28(19) . .
C1 C2 H2A 114.2 . .
C3 C2 H2A 114.2 . .
Ru1 C2 H2A 114.2 . .
C2 C3 C4 112.7(2) . .
C2 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
C2 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C5 C4 C3 112.8(2) . .
C5 C4 H4A 109.0 . .
C3 C4 H4A 109.0 . .
C5 C4 H4B 109.0 . .
C3 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C6 C5 C4 122.7(3) . .
C6 C5 Ru1 70.31(16) . .
C4 C5 Ru1 112.90(19) . .
C6 C5 H5A 114.4 . .
C4 C5 H5A 114.4 . .
Ru1 C5 H5A 114.4 . .
C5 C6 C7 123.6(3) . .
C5 C6 Ru1 71.40(16) . .
C7 C6 Ru1 111.99(19) . .
C5 C6 H6A 114.1 . .
C7 C6 H6A 114.1 . .
Ru1 C6 H6A 114.1 . .
C6 C7 C8 112.4(2) . .
C6 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
C6 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
C1 C8 C7 112.5(2) . .
C1 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
C1 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C13B B1B C1B 110.9(2) . .
C13B B1B C19B 112.9(2) . .
C1B B1B C19B 103.8(2) . .
C13B B1B C7B 103.9(2) . .
C1B B1B C7B 114.3(2) . .
C19B B1B C7B 111.3(2) . .
C6B C1B C2B 115.1(3) . .
C6B C1B B1B 119.9(2) . .
C2B C1B B1B 124.8(3) . .
C3B C2B C1B 122.4(3) . .
C3B C2B H2BA 118.8 . .
C1B C2B H2BA 118.8 . .
C4B C3B C2B 120.2(3) . .
C4B C3B H3BA 119.9 . .
C2B C3B H3BA 119.9 . .
C3B C4B C5B 119.2(3) . .
C3B C4B H4BA 120.4 . .
C5B C4B H4BA 120.4 . .
C4B C5B C6B 119.8(3) . .
C4B C5B H5BA 120.1 . .
C6B C5B H5BA 120.1 . .
C5B C6B C1B 123.4(3) . .
C5B C6B H6BA 118.3 . .
C1B C6B H6BA 118.3 . .
C8B C7B C12B 115.2(3) . .
C8B C7B B1B 122.5(2) . .
C12B C7B B1B 121.9(2) . .
C9B C8B C7B 122.6(3) . .
C9B C8B H8BA 118.7 . .
C7B C8B H8BA 118.7 . .
C10B C9B C8B 120.2(3) . .
C10B C9B H9BA 119.9 . .
C8B C9B H9BA 119.9 . .
C9B C10B C11B 118.9(3) . .
C9B C10B H10B 120.6 . .
C11B C10B H10B 120.6 . .
C10B C11B C12B 120.5(3) . .
C10B C11B H11B 119.7 . .
C12B C11B H11B 119.7 . .
C11B C12B C7B 122.5(3) . .
C11B C12B H12B 118.8 . .
C7B C12B H12B 118.8 . .
C18B C13B C14B 115.2(3) . .
C18B C13B B1B 122.9(2) . .
C14B C13B B1B 121.7(2) . .
C15B C14B C13B 122.6(3) . .
C15B C14B H14B 118.7 . .
C13B C14B H14B 118.7 . .
C16B C15B C14B 120.2(3) . .
C16B C15B H15B 119.9 . .
C14B C15B H15B 119.9 . .
C15B C16B C17B 118.9(3) . .
C15B C16B H16B 120.6 . .
C17B C16B H16B 120.6 . .
C16B C17B C18B 120.5(3) . .
C16B C17B H17B 119.8 . .
C18B C17B H17B 119.8 . .
C17B C18B C13B 122.6(3) . .
C17B C18B H18B 118.7 . .
C13B C18B H18B 118.7 . .
C20B C19B C24B 115.2(2) . .
C20B C19B B1B 125.6(2) . .
C24B C19B B1B 118.9(2) . .
C19B C20B C21B 122.4(3) . .
C19B C20B H20B 118.8 . .
C21B C20B H20B 118.8 . .
C22B C21B C20B 120.2(3) . .
C22B C21B H21B 119.9 . .
C20B C21B H21B 119.9 . .
C21B C22B C23B 119.0(3) . .
C21B C22B H22B 120.5 . .
C23B C22B H22B 120.5 . .
C24B C23B C22B 119.9(3) . .
C24B C23B H23B 120.0 . .
C22B C23B H23B 120.0 . .
C23B C24B C19B 123.3(3) . .
C23B C24B H24B 118.4 . .
C19B C24B H24B 118.4 . .
C1A B1A C13A 113.7(2) . .
C1A B1A C7A 109.6(2) . .
C13A B1A C7A 105.9(2) . .
C1A B1A C19A 106.2(2) . .
C13A B1A C19A 110.6(2) . .
C7A B1A C19A 110.9(2) . .
C6A C1A C2A 115.0(2) . .
C6A C1A B1A 120.6(2) . .
C2A C1A B1A 124.0(2) . .
C3A C2A C1A 122.7(3) . .
C3A C2A H2AA 118.7 . .
C1A C2A H2AA 118.7 . .
C4A C3A C2A 120.4(3) . .
C4A C3A H3AA 119.8 . .
C2A C3A H3AA 119.8 . .
C3A C4A C5A 118.7(3) . .
C3A C4A H4AA 120.7 . .
C5A C4A H4AA 120.7 . .
C6A C5A C4A 119.9(3) . .
C6A C5A H5AA 120.0 . .
C4A C5A H5AA 120.0 . .
C5A C6A C1A 123.3(3) . .
C5A C6A H6AA 118.4 . .
C1A C6A H6AA 118.4 . .
C12A C7A C8A 115.0(2) . .
C12A C7A B1A 123.9(2) . .
C8A C7A B1A 121.1(2) . .
C9A C8A C7A 122.8(3) . .
C9A C8A H8AA 118.6 . .
C7A C8A H8AA 118.6 . .
C10A C9A C8A 120.1(3) . .
C10A C9A H9AA 120.0 . .
C8A C9A H9AA 120.0 . .
C11A C10A C9A 118.8(3) . .
C11A C10A H10A 120.6 . .
C9A C10A H10A 120.6 . .
C10A C11A C12A 120.4(3) . .
C10A C11A H11A 119.8 . .
C12A C11A H11A 119.8 . .
C11A C12A C7A 122.8(3) . .
C11A C12A H12A 118.6 . .
C7A C12A H12A 118.6 . .
C18A C13A C14A 114.7(2) . .
C18A C13A B1A 123.1(2) . .
C14A C13A B1A 121.5(2) . .
C15A C14A C13A 123.4(3) . .
C15A C14A H14A 118.3 . .
C13A C14A H14A 118.3 . .
C14A C15A C16A 119.9(3) . .
C14A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C17A C16A C15A 118.7(3) . .
C17A C16A H16A 120.6 . .
C15A C16A H16A 120.6 . .
C16A C17A C18A 120.3(3) . .
C16A C17A H17A 119.8 . .
C18A C17A H17A 119.8 . .
C17A C18A C13A 123.0(3) . .
C17A C18A H18A 118.5 . .
C13A C18A H18A 118.5 . .
C20A C19A C24A 114.8(3) . .
C20A C19A B1A 122.3(2) . .
C24A C19A B1A 122.9(2) . .
C21A C20A C19A 123.0(3) . .
C21A C20A H20A 118.5 . .
C19A C20A H20A 118.5 . .
C22A C21A C20A 120.0(3) . .
C22A C21A H21A 120.0 . .
C20A C21A H21A 120.0 . .
C23A C22A C21A 119.0(3) . .
C23A C22A H22A 120.5 . .
C21A C22A H22A 120.5 . .
C22A C23A C24A 120.4(3) . .
C22A C23A H23A 119.8 . .
C24A C23A H23A 119.8 . .
C23A C24A C19A 122.8(3) . .
C23A C24A H24A 118.6 . .
C19A C24A H24A 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C2 2.136(3) .
Ru1 C6 2.141(3) .
Ru1 N3 2.151(2) .
Ru1 C5 2.155(3) .
Ru1 C1 2.155(3) .
Ru1 N1 2.167(2) .
Ru1 N5 2.247(3) .
Ru1 H1 1.53(3) .
Ru2 C14 2.149(3) .
Ru2 N7 2.153(3) 1
Ru2 N7 2.153(3) .
Ru2 C9 2.155(4) .
Ru2 C13 2.155(3) .
Ru2 C10 2.167(3) .
Ru2 N9 2.170(3) .
Ru2 N11 2.280(2) 1
Ru2 N11 2.280(2) .
Ru2 H2 1.54(4) .
N7 N8 1.461(4) 1
N7 N8 1.461(4) .
N7 H71 0.90(4) .
N7 H72 0.91(5) .
N8 N7 1.461(4) 1
N8 H81 0.93(4) .
N8 H82 0.76(4) .
N9 N10 1.462(4) 1
N9 N10 1.462(4) .
N9 H91 0.86(4) .
N9 H92 0.88(4) .
N10 H101 0.88(4) .
N10 H102 0.87(4) .
N11 N12 1.461(3) 1
N11 N12 1.461(3) .
N11 H111 0.94(4) .
N11 H112 0.88(4) .
N12 N11 1.461(3) 1
N12 H121 0.88(4) .
N12 H122 0.90(4) .
C9 C10 1.383(5) .
C9 C16 1.509(6) .
C9 H9A 1.0000 .
C10 C11 1.543(5) .
C10 H10C 1.0000 .
C11 C12 1.459(5) .
C11 H11C 0.9900 .
C11 H11D 0.9900 .
C12 C13 1.515(5) .
C12 H12C 0.9900 .
C12 H12D 0.9900 .
C13 C14 1.396(5) .
C13 H13A 1.0000 .
C14 C15 1.510(5) .
C14 H14C 1.0000 .
C15 C16 1.516(5) .
C15 H15C 0.9900 .
C15 H15D 0.9900 .
C16 H16C 0.9900 .
C16 H16D 0.9900 .
N1 N2 1.452(3) 1
N1 N2 1.452(3) .
N1 H11 0.82(4) .
N1 H12 0.88(4) .
N2 H21 0.89(4) .
N2 H22 0.88(4) .
N3 N4 1.457(3) 1
N3 N4 1.457(3) .
N3 H31 0.85(3) .
N3 H32 0.96(4) .
N4 H41 0.90(4) .
N4 H42 0.90(4) .
N5 N6 1.444(4) 1
N5 N6 1.444(4) .
N5 H51 0.79(5) .
N5 H52 0.94(5) .
N6 H61 0.97(5) .
N6 H62 0.89(5) .
C1 C2 1.398(4) .
C1 C8 1.526(4) .
C1 H1A 1.0000 .
C2 C3 1.516(4) .
C2 H2A 1.0000 .
C3 C4 1.541(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.527(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.409(4) .
C5 H5A 1.0000 .
C6 C7 1.521(4) .
C6 H6A 1.0000 .
C7 C8 1.537(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
B1B C13B 1.641(4) .
B1B C1B 1.641(4) .
B1B C19B 1.642(4) .
B1B C7B 1.646(4) .
C1B C6B 1.402(4) .
C1B C2B 1.403(4) .
C2B C3B 1.402(4) .
C2B H2BA 0.9500 .
C3B C4B 1.383(5) .
C3B H3BA 0.9500 .
C4B C5B 1.387(5) .
C4B H4BA 0.9500 .
C5B C6B 1.389(4) .
C5B H5BA 0.9500 .
C6B H6BA 0.9500 .
C7B C8B 1.403(4) .
C7B C12B 1.414(4) .
C8B C9B 1.403(4) .
C8B H8BA 0.9500 .
C9B C10B 1.384(5) .
C9B H9BA 0.9500 .
C10B C11B 1.390(5) .
C10B H10B 0.9500 .
C11B C12B 1.391(4) .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
C13B C18B 1.403(4) .
C13B C14B 1.407(4) .
C14B C15B 1.396(4) .
C14B H14B 0.9500 .
C15B C16B 1.380(4) .
C15B H15B 0.9500 .
C16B C17B 1.387(5) .
C16B H16B 0.9500 .
C17B C18B 1.390(4) .
C17B H17B 0.9500 .
C18B H18B 0.9500 .
C19B C20B 1.401(4) .
C19B C24B 1.404(4) .
C20B C21B 1.403(4) .
C20B H20B 0.9500 .
C21B C22B 1.384(4) .
C21B H21B 0.9500 .
C22B C23B 1.390(4) .
C22B H22B 0.9500 .
C23B C24B 1.387(4) .
C23B H23B 0.9500 .
C24B H24B 0.9500 .
B1A C1A 1.643(4) .
B1A C13A 1.650(4) .
B1A C7A 1.653(4) .
B1A C19A 1.658(4) .
C1A C6A 1.403(4) .
C1A C2A 1.404(4) .
C2A C3A 1.392(4) .
C2A H2AA 0.9500 .
C3A C4A 1.386(4) .
C3A H3AA 0.9500 .
C4A C5A 1.393(4) .
C4A H4AA 0.9500 .
C5A C6A 1.388(4) .
C5A H5AA 0.9500 .
C6A H6AA 0.9500 .
C7A C12A 1.399(4) .
C7A C8A 1.410(4) .
C8A C9A 1.392(4) .
C8A H8AA 0.9500 .
C9A C10A 1.391(4) .
C9A H9AA 0.9500 .
C10A C11A 1.381(4) .
C10A H10A 0.9500 .
C11A C12A 1.395(4) .
C11A H11A 0.9500 .
C12A H12A 0.9500 .
C13A C18A 1.405(4) .
C13A C14A 1.408(4) .
C14A C15A 1.387(4) .
C14A H14A 0.9500 .
C15A C16A 1.392(4) .
C15A H15A 0.9500 .
C16A C17A 1.389(4) .
C16A H16A 0.9500 .
C17A C18A 1.390(4) .
C17A H17A 0.9500 .
C18A H18A 0.9500 .
C19A C20A 1.399(4) .
C19A C24A 1.405(4) .
C20A C21A 1.396(4) .
C20A H20A 0.9500 .
C21A C22A 1.381(5) .
C21A H21A 0.9500 .
C22A C23A 1.380(5) .
C22A H22A 0.9500 .
C23A C24A 1.391(4) .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10 H101 N8 0.88(4) 2.12(4) 2.944(5) 156(3) 1
N12 H121 N10 0.88(4) 2.27(4) 3.022(4) 143(3) 1
N3 H32 N6 0.96(4) 2.22(4) 2.945(4) 132(3) 1
N2 H21 N4 0.89(4) 2.26(4) 3.026(4) 144(3) 1
N7 H71 N12 0.90(4) 2.10(4) 2.860(4) 141(3) 1
N5 H52 N2 0.94(5) 2.13(5) 2.891(4) 138(4) 1
N7 H71 N11 0.90(4) 2.54(4) 2.949(4) 108(3) 1
