#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/05/4310583.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_4310583
loop_
_publ_author_name
'María G. Mellace'
'Florencia Fagalde'
'Néstor E. Katz'
'Irma G. Crivelli'
'Alvaro Delgadillo'
'Ana María Leiva'
'Bárbara Loeb'
'María Teresa Garland'
'Ricardo Baggio'
_publ_section_title
;
 Dinuclear Asymmetric Ruthenium Complexes with 5-Cyano-1,10-phenanthroline
 as a Bridging Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1100
_journal_page_last               1107
_journal_paper_doi               10.1021/ic035198d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C33 H38 N12 Ru2, 4(P F6)'
_chemical_formula_sum            'C33 H38 F24 N12 P4 Ru2'
_chemical_formula_weight         1384.77
_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                117.538(2)
_cell_angle_beta                 97.221(3)
_cell_angle_gamma                92.838(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7270(15)
_cell_length_b                   18.188(3)
_cell_length_c                   18.924(3)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.45
_cell_volume                     2622.5(8)
_computing_cell_refinement       'Bruker SMART-NT'
_computing_data_collection       'Bruker SMART-NT'
_computing_data_reduction        'Bruker SAINT-NT'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.085
_diffrn_reflns_av_sigmaI/netI    0.127
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21438
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT-NT (Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         11112
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1728P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                5390
_reflns_number_total             11112
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            ic035198dsi20031020_100004.cif
_cod_data_source_block           Ru
_cod_database_code               4310583
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 -0.00733(8) 0.20446(4) 0.77922(4) 0.0515(2) Uani 1 1 d . . .
Ru2 Ru 0.35725(8) -0.30720(4) 0.70110(4) 0.0589(2) Uani 1 1 d . . .
N1A N 0.2217(9) -0.2237(4) 0.7095(4) 0.0621(19) Uani 1 1 d . . .
C1A C 0.1516(12) -0.1757(6) 0.7064(6) 0.072(3) Uani 1 1 d . . .
N2A N 0.5095(9) -0.4013(5) 0.6902(5) 0.078(2) Uani 1 1 d . . .
H2AA H 0.4711 -0.4494 0.6466 0.117 Uiso 1 1 calc R . .
H2AB H 0.5159 -0.4084 0.7340 0.117 Uiso 1 1 calc R . .
H2AC H 0.6038 -0.3848 0.6857 0.117 Uiso 1 1 calc R . .
N3A N 0.4034(9) -0.2601(5) 0.8290(5) 0.079(2) Uani 1 1 d . . .
H3AA H 0.3427 -0.2207 0.8522 0.118 Uiso 1 1 calc R . .
H3AB H 0.5028 -0.2384 0.8476 0.118 Uiso 1 1 calc R . .
H3AC H 0.3841 -0.3015 0.8405 0.118 Uiso 1 1 calc R . .
N4A N 0.1612(9) -0.3872(5) 0.6905(5) 0.076(2) Uani 1 1 d . . .
H4AA H 0.0747 -0.3655 0.6839 0.114 Uiso 1 1 calc R . .
H4AB H 0.1667 -0.3926 0.7352 0.114 Uiso 1 1 calc R . .
H4AC H 0.1597 -0.4371 0.6481 0.114 Uiso 1 1 calc R . .
N5A N 0.3179(9) -0.3527(5) 0.5737(4) 0.071(2) Uani 1 1 d . . .
H5AA H 0.2160 -0.3606 0.5558 0.107 Uiso 1 1 calc R . .
H5AB H 0.3570 -0.4009 0.5498 0.107 Uiso 1 1 calc R . .
H5AC H 0.3641 -0.3156 0.5624 0.107 Uiso 1 1 calc R . .
N6A N 0.5526(9) -0.2270(5) 0.7115(5) 0.083(2) Uani 1 1 d . . .
H6AA H 0.5385 -0.1742 0.7427 0.124 Uiso 1 1 calc R . .
H6AB H 0.5637 -0.2342 0.6627 0.124 Uiso 1 1 calc R . .
H6AC H 0.6376 -0.2389 0.7335 0.124 Uiso 1 1 calc R . .
N1B N 0.0571(9) 0.3085(4) 0.8904(4) 0.0632(19) Uani 1 1 d . . .
N2B N -0.1873(8) 0.2020(4) 0.8378(4) 0.0554(17) Uani 1 1 d . . .
C1B C 0.1902(13) 0.3575(6) 0.9141(6) 0.074(3) Uani 1 1 d . . .
H1BA H 0.2610 0.3460 0.8786 0.089 Uiso 1 1 calc R . .
C2B C 0.2269(14) 0.4257(6) 0.9906(6) 0.086(3) Uani 1 1 d . . .
H2BA H 0.3223 0.4589 1.0072 0.103 Uiso 1 1 calc R . .
C3B C 0.1200(15) 0.4427(7) 1.0404(6) 0.098(4) Uani 1 1 d . . .
H3BA H 0.1391 0.4906 1.0904 0.118 Uiso 1 1 calc R . .
C4B C -0.0148(13) 0.3909(6) 1.0186(5) 0.077(3) Uani 1 1 d . . .
H4BA H -0.0843 0.4005 1.0546 0.092 Uiso 1 1 calc R . .
C5B C -0.0457(12) 0.3243(6) 0.9425(5) 0.067(2) Uani 1 1 d . . .
C6B C -0.1776(11) 0.2614(5) 0.9140(5) 0.063(2) Uani 1 1 d . . .
C7B C -0.2959(14) 0.2650(8) 0.9591(6) 0.099(4) Uani 1 1 d . . .
H7BA H -0.2930 0.3105 1.0098 0.119 Uiso 1 1 calc R . .
C8B C -0.4124(15) 0.2030(8) 0.9291(6) 0.112(5) Uani 1 1 d . . .
H8BA H -0.4892 0.2048 0.9596 0.135 Uiso 1 1 calc R . .
C9B C -0.4193(13) 0.1366(8) 0.8535(8) 0.099(4) Uani 1 1 d . . .
H9BA H -0.4956 0.0909 0.8325 0.118 Uiso 1 1 calc R . .
C10B C -0.3044(10) 0.1418(6) 0.8098(6) 0.069(3) Uani 1 1 d . . .
H10A H -0.3112 0.0994 0.7570 0.083 Uiso 1 1 calc R . .
N1C N 0.1717(8) 0.2182(4) 0.7231(4) 0.0588(18) Uani 1 1 d . . .
N2C N -0.0893(8) 0.2824(4) 0.7356(4) 0.0606(18) Uani 1 1 d . . .
C1C C 0.2985(11) 0.1763(5) 0.7130(6) 0.069(2) Uani 1 1 d . . .
H1CA H 0.3143 0.1432 0.7381 0.083 Uiso 1 1 calc R . .
C2C C 0.4057(11) 0.1812(7) 0.6663(6) 0.079(3) Uani 1 1 d . . .
H2CA H 0.4903 0.1509 0.6600 0.095 Uiso 1 1 calc R . .
C3C C 0.3869(13) 0.2298(6) 0.6300(6) 0.081(3) Uani 1 1 d . . .
H3CA H 0.4563 0.2316 0.5972 0.097 Uiso 1 1 calc R . .
C4C C 0.2618(13) 0.2777(7) 0.6422(6) 0.084(3) Uani 1 1 d . . .
H4CA H 0.2514 0.3158 0.6225 0.101 Uiso 1 1 calc R . .
C5C C 0.1521(10) 0.2651(5) 0.6862(5) 0.059(2) Uani 1 1 d . . .
C6C C 0.0075(11) 0.3055(6) 0.6952(6) 0.067(2) Uani 1 1 d . . .
C7C C -0.0373(16) 0.3577(7) 0.6635(7) 0.097(4) Uani 1 1 d . . .
H7CA H 0.0266 0.3681 0.6325 0.116 Uiso 1 1 calc R . .
C8C C -0.1728(14) 0.3953(8) 0.6758(8) 0.103(4) Uani 1 1 d . . .
H8CA H -0.1979 0.4336 0.6579 0.123 Uiso 1 1 calc R . .
C9C C -0.2678(13) 0.3715(6) 0.7166(7) 0.088(3) Uani 1 1 d . . .
H9CA H -0.3631 0.3921 0.7246 0.106 Uiso 1 1 calc R . .
C10C C -0.2225(11) 0.3168(6) 0.7460(6) 0.075(3) Uani 1 1 d . . .
H10B H -0.2886 0.3034 0.7744 0.090 Uiso 1 1 calc R . .
N1D N 0.0807(8) 0.1220(4) 0.8130(4) 0.0522(16) Uani 1 1 d . . .
N2D N -0.0801(8) 0.0917(4) 0.6731(4) 0.0536(16) Uani 1 1 d . . .
C1D C 0.1577(10) 0.1353(5) 0.8829(6) 0.062(2) Uani 1 1 d . . .
H1DA H 0.1771 0.1906 0.9235 0.075 Uiso 1 1 calc R . .
C2D C 0.2133(11) 0.0757(6) 0.9030(6) 0.068(2) Uani 1 1 d . . .
H2DA H 0.2669 0.0905 0.9542 0.082 Uiso 1 1 calc R . .
C3D C 0.1855(11) -0.0045(7) 0.8442(6) 0.072(3) Uani 1 1 d . . .
H3DA H 0.2187 -0.0466 0.8550 0.087 Uiso 1 1 calc R . .
C4D C 0.1070(9) -0.0246(5) 0.7671(5) 0.0511(19) Uani 1 1 d . . .
C5D C 0.0740(12) -0.1092(5) 0.6977(7) 0.072(3) Uani 1 1 d . . .
C6D C -0.0123(10) -0.1206(6) 0.6288(6) 0.068(2) Uani 1 1 d . . .
H6DA H -0.0397 -0.1749 0.5871 0.082 Uiso 1 1 calc R . .
C7D C -0.0626(9) -0.0559(5) 0.6166(5) 0.053(2) Uani 1 1 d . . .
C8D C -0.1455(11) -0.0670(6) 0.5415(6) 0.069(2) Uani 1 1 d . . .
H8DA H -0.1678 -0.1202 0.4973 0.082 Uiso 1 1 calc R . .
C9D C -0.1905(12) -0.0016(6) 0.5348(5) 0.076(3) Uani 1 1 d . . .
H9DA H -0.2437 -0.0078 0.4862 0.091 Uiso 1 1 calc R . .
C10D C -0.1556(11) 0.0770(6) 0.6029(6) 0.071(3) Uani 1 1 d . . .
H10C H -0.1889 0.1224 0.5979 0.086 Uiso 1 1 calc R . .
C11D C -0.0301(10) 0.0256(5) 0.6798(4) 0.057(2) Uani 1 1 d . . .
C12D C 0.0583(10) 0.0408(5) 0.7558(5) 0.057(2) Uani 1 1 d . . .
P1E P 0.7849(3) -0.38782(16) 0.52200(16) 0.0700(7) Uani 1 1 d D . .
F1E F 0.9199(13) -0.3355(7) 0.5105(8) 0.1310(8) Uiso 0.599(8) 1 d PD A 1
F2E F 0.6702(13) -0.3214(7) 0.5262(8) 0.1310(8) Uiso 0.599(8) 1 d PD A 1
F3E F 0.6459(13) -0.4403(7) 0.5312(8) 0.1310(8) Uiso 0.599(8) 1 d PD A 1
F4E F 0.8947(13) -0.4564(7) 0.5141(8) 0.1310(8) Uiso 0.599(8) 1 d PD A 1
F5E F 0.8381(15) -0.3418(7) 0.6158(5) 0.1310(8) Uiso 0.599(8) 1 d PD A 1
F6E F 0.7328(15) -0.4365(7) 0.4262(5) 0.1310(8) Uiso 0.599(8) 1 d PD A 1
F1E' F 0.757(2) -0.3296(9) 0.6102(7) 0.1310(8) Uiso 0.401(8) 1 d PD A 2
F2E' F 0.750(2) -0.3185(9) 0.4979(10) 0.1310(8) Uiso 0.401(8) 1 d PD A 2
F3E' F 0.818(2) -0.4467(9) 0.4334(7) 0.1310(8) Uiso 0.401(8) 1 d PD A 2
F4E' F 0.832(2) -0.4575(9) 0.5468(10) 0.1310(8) Uiso 0.401(8) 1 d PD A 2
F5E' F 0.6125(13) -0.4284(10) 0.4976(11) 0.1310(8) Uiso 0.401(8) 1 d PD A 2
F6E' F 0.9654(13) -0.3510(10) 0.5462(11) 0.1310(8) Uiso 0.401(8) 1 d PD A 2
P1F P 0.4400(3) -0.09167(17) 0.60101(18) 0.0752(7) Uani 1 1 d D . .
F1F F 0.4494(11) -0.0713(6) 0.6944(5) 0.1310(8) Uiso 0.803(6) 1 d PD B 3
F2F F 0.5488(11) -0.0067(5) 0.6299(6) 0.1310(8) Uiso 0.803(6) 1 d PD B 3
F3F F 0.4348(11) -0.1110(6) 0.5120(5) 0.1310(8) Uiso 0.803(6) 1 d PD B 3
F4F F 0.3372(11) -0.1760(5) 0.5768(6) 0.1310(8) Uiso 0.803(6) 1 d PD B 3
F5F F 0.2920(10) -0.0436(6) 0.6087(6) 0.1310(8) Uiso 0.803(6) 1 d PD B 3
F6F F 0.5932(10) -0.1368(6) 0.5990(6) 0.1310(8) Uiso 0.803(6) 1 d PD B 3
F1F' F 0.390(3) -0.1093(18) 0.6691(14) 0.1310(8) Uiso 0.197(6) 1 d PD B 4
F2F' F 0.276(2) -0.1392(18) 0.5452(14) 0.1310(8) Uiso 0.197(6) 1 d PD B 4
F3F' F 0.486(3) -0.0757(18) 0.5301(13) 0.1310(8) Uiso 0.197(6) 1 d PD B 4
F4F' F 0.601(2) -0.0453(18) 0.6548(14) 0.1310(8) Uiso 0.197(6) 1 d PD B 4
F5F' F 0.511(3) -0.1779(12) 0.5635(17) 0.1310(8) Uiso 0.197(6) 1 d PD B 4
F6F' F 0.364(3) -0.0075(12) 0.6353(17) 0.1310(8) Uiso 0.197(6) 1 d PD B 4
P1G P 0.3739(4) -0.48889(18) 0.83523(17) 0.0815(8) Uani 1 1 d D . .
F1G F 0.309(3) -0.4062(8) 0.8443(10) 0.1310(8) Uiso 0.65(5) 1 d PD C 5
F2G F 0.5427(13) -0.4546(16) 0.8359(10) 0.1310(8) Uiso 0.65(5) 1 d PD C 5
F3G F 0.432(3) -0.5749(10) 0.8232(11) 0.1310(8) Uiso 0.65(5) 1 d PD C 5
F4G F 0.2026(13) -0.5284(12) 0.8320(10) 0.1310(8) Uiso 0.65(5) 1 d PD C 5
F5G F 0.340(2) -0.5262(9) 0.7397(6) 0.1310(8) Uiso 0.65(5) 1 d PD C 5
F6G F 0.4053(19) -0.4523(10) 0.9300(6) 0.1310(8) Uiso 0.65(5) 1 d PD C 5
F1G' F 0.521(3) -0.426(2) 0.8488(17) 0.1310(8) Uiso 0.35(5) 1 d PD C 6
F2G' F 0.369(4) -0.5281(15) 0.7417(8) 0.1310(8) Uiso 0.35(5) 1 d PD C 6
F3G' F 0.223(3) -0.548(2) 0.8229(17) 0.1310(8) Uiso 0.35(5) 1 d PD C 6
F4G' F 0.383(4) -0.4471(16) 0.9308(8) 0.1310(8) Uiso 0.35(5) 1 d PD C 6
F5G' F 0.265(4) -0.4212(19) 0.8334(18) 0.1310(8) Uiso 0.35(5) 1 d PD C 6
F6G' F 0.481(4) -0.554(2) 0.8394(19) 0.1310(8) Uiso 0.35(5) 1 d PD C 6
P1H P -0.0832(4) -0.2270(3) 0.8753(2) 0.1100(12) Uani 1 1 d D . .
F1H F -0.0089(15) -0.1868(9) 0.9686(6) 0.1310(8) Uiso 0.516(4) 1 d PD D 7
F2H F -0.2210(14) -0.2745(8) 0.8937(8) 0.1310(8) Uiso 0.516(4) 1 d PD D 7
F3H F -0.1483(15) -0.2716(9) 0.7838(6) 0.1310(8) Uiso 0.516(4) 1 d PD D 7
F4H F 0.0620(13) -0.1836(8) 0.8609(8) 0.1310(8) Uiso 0.516(4) 1 d PD D 7
F5H F -0.1793(15) -0.1534(7) 0.8918(8) 0.1310(8) Uiso 0.516(4) 1 d PD D 7
F6H F 0.0129(15) -0.3054(7) 0.8617(8) 0.1310(8) Uiso 0.516(4) 1 d PD D 7
F1H' F -0.0132(16) -0.1363(7) 0.9437(7) 0.1310(8) Uiso 0.484(4) 1 d PD D 8
F2H' F -0.2549(13) -0.1979(9) 0.8847(8) 0.1310(8) Uiso 0.484(4) 1 d PD D 8
F3H' F -0.1704(16) -0.3134(7) 0.8068(8) 0.1310(8) Uiso 0.484(4) 1 d PD D 8
F4H' F 0.0794(13) -0.2556(9) 0.8628(8) 0.1310(8) Uiso 0.484(4) 1 d PD D 8
F5H' F -0.0787(17) -0.1964(9) 0.8081(8) 0.1310(8) Uiso 0.484(4) 1 d PD D 8
F6H' F -0.0951(17) -0.2545(9) 0.9414(8) 0.1310(8) Uiso 0.484(4) 1 d PD D 8
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N1D Ru1 N2B 86.5(3) . . y
N1D Ru1 N2C 175.0(2) . . y
N2B Ru1 N2C 97.5(3) . . y
N1D Ru1 N1B 96.0(3) . . y
N2B Ru1 N1B 77.3(3) . . y
N2C Ru1 N1B 87.8(3) . . y
N1D Ru1 N1C 97.9(3) . . y
N2B Ru1 N1C 174.7(3) . . y
N2C Ru1 N1C 78.2(3) . . y
N1B Ru1 N1C 99.3(3) . . y
N1D Ru1 N2D 79.3(3) . . y
N2B Ru1 N2D 98.0(3) . . y
N2C Ru1 N2D 97.1(3) . . y
N1B Ru1 N2D 173.7(3) . . y
N1C Ru1 N2D 85.6(2) . . y
N1A Ru2 N6A 90.9(3) . . y
N1A Ru2 N4A 88.9(3) . . y
N6A Ru2 N4A 179.8(3) . . y
N1A Ru2 N5A 88.0(3) . . y
N6A Ru2 N5A 89.3(3) . . y
N4A Ru2 N5A 90.6(3) . . y
N1A Ru2 N3A 92.5(3) . . y
N6A Ru2 N3A 89.1(3) . . y
N4A Ru2 N3A 91.0(3) . . y
N5A Ru2 N3A 178.3(3) . . y
N1A Ru2 N2A 179.3(3) . . y
N6A Ru2 N2A 89.0(3) . . y
N4A Ru2 N2A 91.2(3) . . y
N5A Ru2 N2A 91.4(3) . . y
N3A Ru2 N2A 88.1(3) . . y
C1A N1A Ru2 171.1(8) . . y
N1A C1A C5D 172.7(10) . . ?
Ru2 N2A H2AA 109.5 . . ?
Ru2 N2A H2AB 109.5 . . ?
H2AA N2A H2AB 109.5 . . ?
Ru2 N2A H2AC 109.5 . . ?
H2AA N2A H2AC 109.5 . . ?
H2AB N2A H2AC 109.5 . . ?
Ru2 N3A H3AA 109.5 . . ?
Ru2 N3A H3AB 109.5 . . ?
H3AA N3A H3AB 109.5 . . ?
Ru2 N3A H3AC 109.5 . . ?
H3AA N3A H3AC 109.5 . . ?
H3AB N3A H3AC 109.5 . . ?
Ru2 N4A H4AA 109.5 . . ?
Ru2 N4A H4AB 109.5 . . ?
H4AA N4A H4AB 109.5 . . ?
Ru2 N4A H4AC 109.5 . . ?
H4AA N4A H4AC 109.5 . . ?
H4AB N4A H4AC 109.5 . . ?
Ru2 N5A H5AA 109.5 . . ?
Ru2 N5A H5AB 109.5 . . ?
H5AA N5A H5AB 109.5 . . ?
Ru2 N5A H5AC 109.5 . . ?
H5AA N5A H5AC 109.5 . . ?
H5AB N5A H5AC 109.5 . . ?
Ru2 N6A H6AA 109.5 . . ?
Ru2 N6A H6AB 109.5 . . ?
H6AA N6A H6AB 109.5 . . ?
Ru2 N6A H6AC 109.5 . . ?
H6AA N6A H6AC 109.5 . . ?
H6AB N6A H6AC 109.5 . . ?
C1B N1B C5B 119.4(8) . . ?
C1B N1B Ru1 124.8(6) . . ?
C5B N1B Ru1 115.8(6) . . ?
C10B N2B C6B 116.6(8) . . ?
C10B N2B Ru1 125.6(6) . . ?
C6B N2B Ru1 117.4(6) . . ?
N1B C1B C2B 121.6(9) . . ?
N1B C1B H1BA 119.2 . . ?
C2B C1B H1BA 119.2 . . ?
C3B C2B C1B 118.2(10) . . ?
C3B C2B H2BA 120.9 . . ?
C1B C2B H2BA 120.9 . . ?
C2B C3B C4B 121.1(9) . . ?
C2B C3B H3BA 119.4 . . ?
C4B C3B H3BA 119.4 . . ?
C3B C4B C5B 118.3(10) . . ?
C3B C4B H4BA 120.8 . . ?
C5B C4B H4BA 120.8 . . ?
N1B C5B C4B 121.2(10) . . ?
N1B C5B C6B 114.6(8) . . ?
C4B C5B C6B 123.9(9) . . ?
N2B C6B C7B 121.5(9) . . ?
N2B C6B C5B 114.6(8) . . ?
C7B C6B C5B 123.6(8) . . ?
C8B C7B C6B 119.9(10) . . ?
C8B C7B H7BA 120.0 . . ?
C6B C7B H7BA 120.0 . . ?
C7B C8B C9B 120.2(11) . . ?
C7B C8B H8BA 119.9 . . ?
C9B C8B H8BA 119.9 . . ?
C8B C9B C10B 116.0(11) . . ?
C8B C9B H9BA 122.0 . . ?
C10B C9B H9BA 122.0 . . ?
N2B C10B C9B 125.2(9) . . ?
N2B C10B H10A 117.4 . . ?
C9B C10B H10A 117.4 . . ?
C5C N1C C1C 117.4(7) . . ?
C5C N1C Ru1 116.7(6) . . ?
C1C N1C Ru1 125.4(6) . . ?
C10C N2C C6C 116.4(8) . . ?
C10C N2C Ru1 127.2(7) . . ?
C6C N2C Ru1 116.3(6) . . ?
N1C C1C C2C 122.3(9) . . ?
N1C C1C H1CA 118.8 . . ?
C2C C1C H1CA 118.8 . . ?
C3C C2C C1C 120.1(10) . . ?
C3C C2C H2CA 120.0 . . ?
C1C C2C H2CA 120.0 . . ?
C2C C3C C4C 119.6(9) . . ?
C2C C3C H3CA 120.2 . . ?
C4C C3C H3CA 120.2 . . ?
C3C C4C C5C 116.8(10) . . ?
C3C C4C H4CA 121.6 . . ?
C5C C4C H4CA 121.6 . . ?
N1C C5C C4C 123.4(9) . . ?
N1C C5C C6C 115.3(7) . . ?
C4C C5C C6C 121.3(9) . . ?
N2C C6C C7C 120.7(9) . . ?
N2C C6C C5C 113.3(8) . . ?
C7C C6C C5C 125.9(9) . . ?
C6C C7C C8C 123.1(11) . . ?
C6C C7C H7CA 118.4 . . ?
C8C C7C H7CA 118.4 . . ?
C9C C8C C7C 115.0(10) . . ?
C9C C8C H8CA 122.5 . . ?
C7C C8C H8CA 122.5 . . ?
C8C C9C C10C 120.8(10) . . ?
C8C C9C H9CA 119.6 . . ?
C10C C9C H9CA 119.6 . . ?
N2C C10C C9C 123.8(10) . . ?
N2C C10C H10B 118.1 . . ?
C9C C10C H10B 118.1 . . ?
C1D N1D C12D 114.0(7) . . ?
C1D N1D Ru1 129.6(6) . . ?
C12D N1D Ru1 116.4(5) . . ?
C10D N2D C11D 117.2(7) . . ?
C10D N2D Ru1 130.7(6) . . ?
C11D N2D Ru1 112.0(5) . . ?
N1D C1D C2D 127.1(8) . . ?
N1D C1D H1DA 116.5 . . ?
C2D C1D H1DA 116.5 . . ?
C3D C2D C1D 116.6(9) . . ?
C3D C2D H2DA 121.7 . . ?
C1D C2D H2DA 121.7 . . ?
C2D C3D C4D 120.3(8) . . ?
C2D C3D H3DA 119.8 . . ?
C4D C3D H3DA 119.8 . . ?
C12D C4D C3D 116.8(8) . . ?
C12D C4D C5D 117.9(8) . . ?
C3D C4D C5D 125.3(8) . . ?
C6D C5D C4D 119.2(8) . . ?
C6D C5D C1A 123.7(9) . . ?
C4D C5D C1A 116.9(9) . . ?
C5D C6D C7D 123.5(9) . . ?
C5D C6D H6DA 118.3 . . ?
C7D C6D H6DA 118.3 . . ?
C6D C7D C11D 119.3(8) . . ?
C6D C7D C8D 123.8(9) . . ?
C11D C7D C8D 117.0(7) . . ?
C9D C8D C7D 120.1(9) . . ?
C9D C8D H8DA 120.0 . . ?
C7D C8D H8DA 120.0 . . ?
C8D C9D C10D 118.0(9) . . ?
C8D C9D H9DA 121.0 . . ?
C10D C9D H9DA 121.0 . . ?
N2D C10D C9D 125.2(9) . . ?
N2D C10D H10C 117.4 . . ?
C9D C10D H10C 117.4 . . ?
N2D C11D C7D 122.5(7) . . ?
N2D C11D C12D 118.1(7) . . ?
C7D C11D C12D 119.4(7) . . ?
N1D C12D C4D 125.2(8) . . ?
N1D C12D C11D 114.2(7) . . ?
C4D C12D C11D 120.6(8) . . ?
F5E' P1E F2E' 94.1(7) . . ?
F5E' P1E F5E 111.9(8) . . ?
F2E' P1E F5E 106.1(8) . . ?
F5E' P1E F1E' 90.4(7) . . ?
F2E' P1E F1E' 90.5(7) . . ?
F5E P1E F1E' 28.2(7) . . ?
F5E' P1E F4E 109.0(8) . . ?
F2E' P1E F4E 144.7(8) . . ?
F5E P1E F4E 90.0(6) . . ?
F1E' P1E F4E 114.9(7) . . ?
F5E' P1E F1E 149.1(7) . . ?
F2E' P1E F1E 58.8(7) . . ?
F5E P1E F1E 91.4(6) . . ?
F1E' P1E F1E 103.4(8) . . ?
F4E P1E F1E 90.2(6) . . ?
F5E' P1E F3E 29.1(7) . . ?
F2E' P1E F3E 119.7(8) . . ?
F5E P1E F3E 90.1(6) . . ?
F1E' P1E F3E 77.4(8) . . ?
F4E P1E F3E 90.8(6) . . ?
F1E P1E F3E 178.2(6) . . ?
F5E' P1E F2E 69.3(7) . . ?
F2E' P1E F2E 35.0(7) . . ?
F5E P1E F2E 92.4(6) . . ?
F1E' P1E F2E 67.2(7) . . ?
F4E P1E F2E 177.5(6) . . ?
F1E P1E F2E 90.5(6) . . ?
F3E P1E F2E 88.4(6) . . ?
F5E' P1E F3E' 91.0(7) . . ?
F2E' P1E F3E' 90.1(7) . . ?
F5E P1E F3E' 150.3(7) . . ?
F1E' P1E F3E' 178.4(8) . . ?
F4E P1E F3E' 64.0(7) . . ?
F1E P1E F3E' 75.6(8) . . ?
F3E P1E F3E' 103.5(8) . . ?
F2E P1E F3E' 114.0(7) . . ?
F5E' P1E F6E 68.4(7) . . ?
F2E' P1E F6E 75.1(8) . . ?
F5E P1E F6E 178.7(6) . . ?
F1E' P1E F6E 152.9(7) . . ?
F4E P1E F6E 88.7(6) . . ?
F1E P1E F6E 88.8(6) . . ?
F3E P1E F6E 89.8(6) . . ?
F2E P1E F6E 88.9(6) . . ?
F3E' P1E F6E 28.6(7) . . ?
F5E' P1E F4E' 89.3(7) . . ?
F2E' P1E F4E' 176.5(8) . . ?
F5E P1E F4E' 73.4(8) . . ?
F1E' P1E F4E' 90.4(7) . . ?
F4E P1E F4E' 32.4(7) . . ?
F1E P1E F4E' 117.6(7) . . ?
F3E P1E F4E' 63.9(7) . . ?
F2E P1E F4E' 148.1(7) . . ?
F3E' P1E F4E' 88.9(7) . . ?
F6E P1E F4E' 105.4(8) . . ?
F5E' P1E F6E' 176.8(8) . . ?
F2E' P1E F6E' 88.8(7) . . ?
F5E P1E F6E' 68.5(7) . . ?
F1E' P1E F6E' 91.0(7) . . ?
F4E P1E F6E' 67.7(7) . . ?
F1E P1E F6E' 32.9(6) . . ?
F3E P1E F6E' 148.9(7) . . ?
F2E P1E F6E' 113.9(7) . . ?
F3E' P1E F6E' 87.5(7) . . ?
F6E P1E F6E' 111.1(7) . . ?
F4E' P1E F6E' 87.7(7) . . ?
F3F P1F F4F' 112.4(11) . . ?
F3F P1F F1F' 153.4(11) . . ?
F4F' P1F F1F' 91.3(10) . . ?
F3F P1F F4F 93.1(5) . . ?
F4F' P1F F4F 136.3(11) . . ?
F1F' P1F F4F 60.6(11) . . ?
F3F P1F F6F' 100.5(11) . . ?
F4F' P1F F6F' 91.4(10) . . ?
F1F' P1F F6F' 90.4(10) . . ?
F4F P1F F6F' 119.2(11) . . ?
F3F P1F F5F 91.9(5) . . ?
F4F' P1F F5F 120.7(11) . . ?
F1F' P1F F5F 85.7(11) . . ?
F4F P1F F5F 91.8(5) . . ?
F6F' P1F F5F 29.6(10) . . ?
F3F P1F F5F' 77.9(11) . . ?
F4F' P1F F5F' 90.8(10) . . ?
F1F' P1F F5F' 90.3(10) . . ?
F4F P1F F5F' 59.4(11) . . ?
F6F' P1F F5F' 177.7(12) . . ?
F5F P1F F5F' 148.3(11) . . ?
F3F P1F F3F' 24.9(10) . . ?
F4F' P1F F3F' 90.4(10) . . ?
F1F' P1F F3F' 178.3(12) . . ?
F4F P1F F3F' 117.8(11) . . ?
F6F' P1F F3F' 89.9(10) . . ?
F5F P1F F3F' 93.8(11) . . ?
F5F' P1F F3F' 89.3(10) . . ?
F3F P1F F2F 89.8(5) . . ?
F4F' P1F F2F 40.6(11) . . ?
F1F' P1F F2F 116.7(11) . . ?
F4F P1F F2F 176.7(5) . . ?
F6F' P1F F2F 61.8(11) . . ?
F5F P1F F2F 89.8(5) . . ?
F5F' P1F F2F 119.7(11) . . ?
F3F' P1F F2F 65.0(10) . . ?
F3F P1F F6F 91.2(5) . . ?
F4F' P1F F6F 56.5(11) . . ?
F1F' P1F F6F 92.3(11) . . ?
F4F P1F F6F 89.7(5) . . ?
F6F' P1F F6F 147.7(11) . . ?
F5F P1F F6F 176.5(5) . . ?
F5F' P1F F6F 34.4(10) . . ?
F3F' P1F F6F 88.4(11) . . ?
F2F P1F F6F 88.6(5) . . ?
F3F P1F F2F' 66.9(10) . . ?
F4F' P1F F2F' 179.4(12) . . ?
F1F' P1F F2F' 89.3(10) . . ?
F4F P1F F2F' 44.0(11) . . ?
F6F' P1F F2F' 88.8(10) . . ?
F5F P1F F2F' 59.5(10) . . ?
F5F' P1F F2F' 89.1(10) . . ?
F3F' P1F F2F' 88.9(10) . . ?
F2F P1F F2F' 139.0(11) . . ?
F6F P1F F2F' 123.4(11) . . ?
F3F P1F F1F 178.8(5) . . ?
F4F' P1F F1F 66.5(10) . . ?
F1F' P1F F1F 27.4(10) . . ?
F4F P1F F1F 87.6(4) . . ?
F6F' P1F F1F 80.0(11) . . ?
F5F P1F F1F 89.0(5) . . ?
F5F' P1F F1F 101.6(11) . . ?
F3F' P1F F1F 154.3(11) . . ?
F2F P1F F1F 89.5(5) . . ?
F6F P1F F1F 87.8(5) . . ?
F2F' P1F F1F 114.2(10) . . ?
F2G' P1G F2G 81.3(12) . . ?
F2G' P1G F6G' 90.8(9) . . ?
F2G P1G F6G' 74.4(11) . . ?
F2G' P1G F1G 94.8(12) . . ?
F2G P1G F1G 91.9(6) . . ?
F6G' P1G F1G 164.2(12) . . ?
F2G' P1G F6G 171.1(12) . . ?
F2G P1G F6G 91.6(6) . . ?
F6G' P1G F6G 82.1(12) . . ?
F1G P1G F6G 90.6(6) . . ?
F2G' P1G F3G' 91.6(9) . . ?
F2G P1G F3G' 163.9(10) . . ?
F6G' P1G F3G' 91.4(9) . . ?
F1G P1G F3G' 103.1(11) . . ?
F6G P1G F3G' 94.0(13) . . ?
F2G' P1G F1G' 89.2(9) . . ?
F2G P1G F1G' 18.7(11) . . ?
F6G' P1G F1G' 91.1(8) . . ?
F1G P1G F1G' 74.3(12) . . ?
F6G P1G F1G' 85.6(13) . . ?
F3G' P1G F1G' 177.3(10) . . ?
F2G' P1G F5G 9.3(13) . . ?
F2G P1G F5G 89.0(6) . . ?
F6G' P1G F5G 98.0(12) . . ?
F1G P1G F5G 89.4(6) . . ?
F6G P1G F5G 179.4(8) . . ?
F3G' P1G F5G 85.5(13) . . ?
F1G' P1G F5G 95.0(12) . . ?
F2G' P1G F3G 83.8(12) . . ?
F2G P1G F3G 90.2(6) . . ?
F6G' P1G F3G 18.5(11) . . ?
F1G P1G F3G 177.3(7) . . ?
F6G P1G F3G 91.1(6) . . ?
F3G' P1G F3G 74.6(10) . . ?
F1G' P1G F3G 108.0(11) . . ?
F5G P1G F3G 88.9(6) . . ?
F2G' P1G F4G' 178.3(12) . . ?
F2G P1G F4G' 97.1(12) . . ?
F6G' P1G F4G' 89.3(9) . . ?
F1G P1G F4G' 84.6(13) . . ?
F6G P1G F4G' 8.0(13) . . ?
F3G' P1G F4G' 90.1(9) . . ?
F1G' P1G F4G' 89.1(9) . . ?
F5G P1G F4G' 171.6(11) . . ?
F3G P1G F4G' 96.8(12) . . ?
F2G' P1G F5G' 90.6(9) . . ?
F2G P1G F5G' 105.7(10) . . ?
F6G' P1G F5G' 178.6(10) . . ?
F1G P1G F5G' 15.2(11) . . ?
F6G P1G F5G' 96.5(12) . . ?
F3G' P1G F5G' 88.7(8) . . ?
F1G' P1G F5G' 88.8(8) . . ?
F5G P1G F5G' 83.4(12) . . ?
F3G P1G F5G' 162.1(10) . . ?
F4G' P1G F5G' 89.3(9) . . ?
F2G' P1G F4G 97.2(13) . . ?
F2G P1G F4G 177.3(7) . . ?
F6G' P1G F4G 103.5(12) . . ?
F1G P1G F4G 90.4(6) . . ?
F6G P1G F4G 89.7(6) . . ?
F3G' P1G F4G 13.5(12) . . ?
F1G' P1G F4G 163.9(13) . . ?
F5G P1G F4G 89.8(6) . . ?
F3G P1G F4G 87.4(6) . . ?
F4G' P1G F4G 84.4(13) . . ?
F5G' P1G F4G 76.5(11) . . ?
F4H' P1H F5H 144.3(8) . . ?
F4H' P1H F3H 93.5(7) . . ?
F5H P1H F3H 92.8(7) . . ?
F4H' P1H F6H' 93.1(7) . . ?
F5H P1H F6H' 108.6(7) . . ?
F3H P1H F6H' 131.1(8) . . ?
F4H' P1H F3H' 93.3(7) . . ?
F5H P1H F3H' 113.4(7) . . ?
F3H P1H F3H' 39.6(6) . . ?
F6H' P1H F3H' 91.7(7) . . ?
F4H' P1H F4H 50.9(6) . . ?
F5H P1H F4H 93.9(7) . . ?
F3H P1H F4H 90.7(6) . . ?
F6H' P1H F4H 129.2(7) . . ?
F3H' P1H F4H 120.7(7) . . ?
F4H' P1H F1H' 92.8(7) . . ?
F5H P1H F1H' 60.4(7) . . ?
F3H P1H F1H' 138.4(8) . . ?
F6H' P1H F1H' 89.5(7) . . ?
F3H' P1H F1H' 173.7(7) . . ?
F4H P1H F1H' 62.7(7) . . ?
F4H' P1H F1H 83.1(7) . . ?
F5H P1H F1H 91.4(6) . . ?
F3H P1H F1H 175.7(7) . . ?
F6H' P1H F1H 46.8(6) . . ?
F3H' P1H F1H 137.7(8) . . ?
F4H P1H F1H 89.2(6) . . ?
F1H' P1H F1H 44.8(6) . . ?
F4H' P1H F5H' 89.7(7) . . ?
F5H P1H F5H' 68.6(7) . . ?
F3H P1H F5H' 49.0(6) . . ?
F6H' P1H F5H' 177.1(7) . . ?
F3H' P1H F5H' 88.6(6) . . ?
F4H P1H F5H' 52.8(6) . . ?
F1H' P1H F5H' 89.9(7) . . ?
F1H P1H F5H' 133.3(8) . . ?
F4H' P1H F2H 124.8(8) . . ?
F5H P1H F2H 90.1(6) . . ?
F3H P1H F2H 92.1(7) . . ?
F6H' P1H F2H 46.3(6) . . ?
F3H' P1H F2H 60.0(7) . . ?
F4H P1H F2H 175.1(7) . . ?
F1H' P1H F2H 117.2(7) . . ?
F1H P1H F2H 87.7(6) . . ?
F5H' P1H F2H 131.8(7) . . ?
F4H' P1H F2H' 177.8(7) . . ?
F5H P1H F2H' 35.5(6) . . ?
F3H P1H F2H' 84.4(7) . . ?
F6H' P1H F2H' 88.8(7) . . ?
F3H' P1H F2H' 85.5(7) . . ?
F4H P1H F2H' 128.3(7) . . ?
F1H' P1H F2H' 88.3(6) . . ?
F1H P1H F2H' 99.1(7) . . ?
F5H' P1H F2H' 88.3(6) . . ?
F2H P1H F2H' 56.1(6) . . ?
F4H' P1H F6H 38.3(6) . . ?
F5H P1H F6H 176.6(7) . . ?
F3H P1H F6H 89.0(6) . . ?
F6H' P1H F6H 68.0(7) . . ?
F3H' P1H F6H 66.5(7) . . ?
F4H P1H F6H 89.0(6) . . ?
F1H' P1H F6H 119.6(7) . . ?
F1H P1H F6H 86.7(6) . . ?
F5H' P1H F6H 114.7(7) . . ?
F2H P1H F6H 87.0(6) . . ?
F2H' P1H F6H 142.1(7) . . ?
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 N1D 2.031(6) . y
Ru1 N2B 2.043(6) . y
Ru1 N2C 2.058(7) . y
Ru1 N1B 2.060(7) . y
Ru1 N1C 2.063(7) . y
Ru1 N2D 2.094(7) . y
Ru2 N1A 1.932(8) . y
Ru2 N6A 2.115(8) . y
Ru2 N4A 2.117(8) . y
Ru2 N5A 2.129(7) . y
Ru2 N3A 2.135(7) . y
Ru2 N2A 2.169(6) . y
N1A C1A 1.109(11) . ?
C1A C5D 1.479(13) . ?
N2A H2AA 0.8900 . ?
N2A H2AB 0.8900 . ?
N2A H2AC 0.8900 . ?
N3A H3AA 0.8900 . ?
N3A H3AB 0.8900 . ?
N3A H3AC 0.8900 . ?
N4A H4AA 0.8900 . ?
N4A H4AB 0.8900 . ?
N4A H4AC 0.8900 . ?
N5A H5AA 0.8900 . ?
N5A H5AB 0.8900 . ?
N5A H5AC 0.8900 . ?
N6A H6AA 0.8900 . ?
N6A H6AB 0.8900 . ?
N6A H6AC 0.8900 . ?
N1B C1B 1.320(12) . ?
N1B C5B 1.358(11) . ?
N2B C10B 1.320(11) . ?
N2B C6B 1.331(10) . ?
C1B C2B 1.386(13) . ?
C1B H1BA 0.9300 . ?
C2B C3B 1.355(14) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.361(14) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.367(12) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.439(13) . ?
C6B C7B 1.405(14) . ?
C7B C8B 1.332(16) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.372(15) . ?
C8B H8BA 0.9300 . ?
C9B C10B 1.403(13) . ?
C9B H9BA 0.9300 . ?
C10B H10A 0.9300 . ?
N1C C5C 1.335(11) . ?
N1C C1C 1.357(10) . ?
N2C C10C 1.340(11) . ?
N2C C6C 1.379(11) . ?
C1C C2C 1.391(13) . ?
C1C H1CA 0.9300 . ?
C2C C3C 1.352(13) . ?
C2C H2CA 0.9300 . ?
C3C C4C 1.405(14) . ?
C3C H3CA 0.9300 . ?
C4C C5C 1.419(12) . ?
C4C H4CA 0.9300 . ?
C5C C6C 1.480(12) . ?
C6C C7C 1.386(13) . ?
C7C C8C 1.386(15) . ?
C7C H7CA 0.9300 . ?
C8C C9C 1.380(15) . ?
C8C H8CA 0.9300 . ?
C9C C10C 1.397(13) . ?
C9C H9CA 0.9300 . ?
C10C H10B 0.9300 . ?
N1D C1D 1.314(10) . ?
N1D C12D 1.352(10) . ?
N2D C10D 1.304(10) . ?
N2D C11D 1.355(10) . ?
C1D C2D 1.393(12) . ?
C1D H1DA 0.9300 . ?
C2D C3D 1.349(13) . ?
C2D H2DA 0.9300 . ?
C3D C4D 1.401(12) . ?
C3D H3DA 0.9300 . ?
C4D C12D 1.381(11) . ?
C4D C5D 1.472(12) . ?
C5D C6D 1.341(13) . ?
C6D C7D 1.380(12) . ?
C6D H6DA 0.9300 . ?
C7D C11D 1.393(11) . ?
C7D C8D 1.431(12) . ?
C8D C9D 1.327(12) . ?
C8D H8DA 0.9300 . ?
C9D C10D 1.397(13) . ?
C9D H9DA 0.9300 . ?
C10D H10C 0.9300 . ?
C11D C12D 1.439(11) . ?
P1E F5E' 1.556(11) . ?
P1E F2E' 1.558(11) . ?
P1E F5E 1.564(9) . ?
P1E F1E' 1.569(11) . ?
P1E F4E 1.575(9) . ?
P1E F1E 1.577(9) . ?
P1E F3E 1.583(9) . ?
P1E F2E 1.586(9) . ?
P1E F3E' 1.593(11) . ?
P1E F6E 1.596(9) . ?
P1E F4E' 1.597(11) . ?
P1E F6E' 1.603(11) . ?
P1F F3F 1.548(8) . ?
P1F F4F' 1.563(14) . ?
P1F F1F' 1.569(13) . ?
P1F F4F 1.574(8) . ?
P1F F6F' 1.579(13) . ?
P1F F5F 1.580(8) . ?
P1F F5F' 1.589(13) . ?
P1F F3F' 1.592(13) . ?
P1F F2F 1.592(8) . ?
P1F F6F 1.599(8) . ?
P1F F2F' 1.599(13) . ?
P1F F1F 1.619(8) . ?
P1G F2G' 1.568(13) . ?
P1G F2G 1.568(9) . ?
P1G F6G' 1.575(12) . ?
P1G F1G 1.577(9) . ?
P1G F6G 1.577(10) . ?
P1G F3G' 1.578(13) . ?
P1G F1G' 1.586(12) . ?
P1G F5G 1.590(10) . ?
P1G F3G 1.593(9) . ?
P1G F4G' 1.595(13) . ?
P1G F5G' 1.602(12) . ?
P1G F4G 1.608(9) . ?
P1H F4H' 1.544(10) . ?
P1H F5H 1.544(10) . ?
P1H F3H 1.545(10) . ?
P1H F6H' 1.561(10) . ?
P1H F3H' 1.574(10) . ?
P1H F4H 1.578(10) . ?
P1H F1H' 1.581(10) . ?
P1H F1H 1.595(10) . ?
P1H F5H' 1.609(10) . ?
P1H F2H 1.612(10) . ?
P1H F2H' 1.618(10) . ?
P1H F6H 1.624(10) . ?
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
N2A H2AA F6E 0.89 2.40 3.198(14) 149.8 2_646
N2A H2AA F5E' 0.89 2.58 3.451(18) 166.3 2_646
N2A H2AB F1G' 0.89 2.34 3.23(2) 177.5 .
N2A H2AB F2G 0.89 2.43 3.304(16) 169.0 .
N2A H2AB F2G' 0.89 2.54 3.14(3) 125.0 .
N2A H2AB F5G 0.89 2.62 3.192(17) 122.6 .
N2A H2AC F1E' 0.89 2.55 3.321(17) 145.2 .
N2A H2AC F3H' 0.89 2.59 3.158(15) 122.9 1_655
N3A H3AA F4H' 0.89 2.41 2.973(14) 121.4 .
N3A H3AA F4H 0.89 2.58 3.357(15) 146.5 .
N3A H3AB F2H' 0.89 2.12 3.009(14) 174.7 1_655
N3A H3AC F1G 0.89 2.02 2.896(16) 167.9 .
N3A H3AC F5G' 0.89 2.30 3.15(3) 160.1 .
N4A H4AA F5E 0.89 2.46 3.308(15) 159.6 1_455
N4A H4AB F5G' 0.89 2.24 3.08(2) 158.6 .
N4A H4AB F1G 0.89 2.39 3.205(17) 152.1 .
N4A H4AC F3E' 0.89 1.99 2.875(15) 169.7 2_646
N4A H4AC F6E 0.89 2.39 3.206(14) 153.0 2_646
N5A H5AA F6E' 0.89 2.19 3.059(14) 163.7 1_455
N5A H5AB F5E' 0.89 2.53 3.167(16) 129.0 .
N5A H5AB F3E 0.89 2.57 3.403(14) 157.2 2_646
N5A H5AC F4F 0.89 2.45 3.183(11) 139.6 .
N6A H6AA F1F' 0.89 2.50 2.97(3) 114.2 .
N6A H6AA F1F 0.89 2.55 3.157(12) 126.3 .
N6A H6AB F5F' 0.89 2.53 3.30(3) 144.9 .
N6A H6AB F6F 0.89 2.58 3.273(12) 135.1 .
N6A H6AC F3H 0.89 2.22 3.111(15) 177.9 1_655
N6A H6AC F5H' 0.89 2.58 3.378(16) 150.0 1_655
N6A H6AC F2H' 0.89 2.63 3.282(16) 131.0 1_655
C2B H2BA F6G 0.93 2.56 3.28(2) 135.1 2_657
C7B H7BA F4G' 0.93 2.42 3.19(3) 139.1 2_557
C7B H7BA F1G 0.93 2.52 3.428(18) 165.6 2_557
C7B H7BA F6G 0.93 2.59 3.34(2) 137.5 2_557
C10B H10A F2F 0.93 2.39 3.253(12) 153.4 1_455
C10B H10A F4F' 0.93 2.44 3.28(3) 149.3 1_455
C10B H10A N2D 0.93 2.69 3.260(11) 120.3 .
C1C H1CA F6F' 0.93 2.63 3.086(17) 111.2 .
C3C H3CA F3F 0.93 2.55 3.214(13) 128.8 2_656
C4C H4CA F2E' 0.93 2.30 3.057(17) 138.4 2_656
C7C H7CA F1E 0.93 2.60 3.422(15) 147.9 2_656
C9C H9CA F6G' 0.93 2.54 3.27(2) 136.1 1_465
C9C H9CA F3G 0.93 2.63 3.409(19) 141.4 1_465
C1D H1DA F6H' 0.93 2.49 3.155(16) 128.8 2_557
C6D H6DA F1E 0.93 2.57 3.462(15) 160.6 1_455
C9D H9DA F5F 0.93 2.38 3.220(13) 149.5 2_556
C9D H9DA F6F' 0.93 2.55 3.46(3) 167.6 2_556
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139130084
