#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/36/7103639.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_7103639
loop_
_publ_author_name
'Metcalfe, Clive'
'Adams, Harry'
'Haq, Ihtshamul'
'Thomas, Jim A.'
_publ_section_title
;
 A ruthenium dipyridophenazine complex that binds preferentially to GC
 sequences
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   10
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1152
_journal_page_last               1153
_journal_paper_doi               10.1039/b300436h
_journal_year                    2003
_chemical_formula_sum            'C30 H23 F12 N11 P2 Ru'
_chemical_formula_weight         928.60
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 90.045(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.183(3)
_cell_length_b                   23.928(3)
_cell_length_c                   21.494(2)
_cell_measurement_reflns_used    3303
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      43.509
_cell_measurement_theta_min      4.739
_cell_volume                     15523(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  '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  0.1518
_diffrn_reflns_av_sigmaI/netI    0.3044
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48804
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.7795
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic block'
_exptl_crystal_F_000             7392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.995
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         18520
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.793
_refine_ls_R_factor_all          0.2378
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                5553
_reflns_number_total             18520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300436h.txt
_cod_data_source_block           iaj125m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7103639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.14847(2) 0.89377(4) 0.66424(3) 0.0353(2) Uani 1 1 d . . .
N1 N 0.1977(3) 0.6060(4) 0.7690(4) 0.042(2) Uani 1 1 d . . .
N2 N 0.2345(3) 0.6358(4) 0.7802(4) 0.048(2) Uani 1 1 d . . .
N3 N 0.1996(3) 0.5961(4) 0.8989(4) 0.046(2) Uani 1 1 d . . .
N4 N 0.2373(3) 0.6284(4) 0.8905(4) 0.047(2) Uani 1 1 d . . .
N5 N 0.1606(3) 0.6899(4) 0.8477(4) 0.050(2) Uani 1 1 d . . .
N6 N 0.2036(3) 0.7078(4) 0.8434(5) 0.062(3) Uani 1 1 d . . .
N7 N 0.1351(3) 0.5228(3) 0.8178(3) 0.0370(19) Uani 1 1 d . . .
N8 N 0.0991(2) 0.6126(3) 0.7694(3) 0.0314(17) Uani 1 1 d . . .
N9 N 0.0006(3) 0.5006(3) 0.6472(3) 0.035(2) Uani 1 1 d . . .
N10 N 0.0406(3) 0.4047(4) 0.6980(4) 0.050(2) Uani 1 1 d . . .
N11 N 0.1010(2) 0.6028(3) 0.9024(3) 0.0300(17) Uani 1 1 d . . .
C1 C 0.2049(4) 0.5780(5) 0.7165(5) 0.050(3) Uani 1 1 d . . .
H1A H 0.1847 0.5542 0.6975 0.060 Uiso 1 1 calc R . .
C2 C 0.2475(4) 0.5898(5) 0.6941(5) 0.055(3) Uani 1 1 d . . .
H2A H 0.2603 0.5756 0.6580 0.066 Uiso 1 1 calc R . .
C3 C 0.2662(4) 0.6251(5) 0.7341(5) 0.055(3) Uani 1 1 d . . .
H3A H 0.2947 0.6398 0.7320 0.066 Uiso 1 1 calc R . .
C4 C 0.2382(3) 0.6662(4) 0.8372(5) 0.046(3) Uani 1 1 d . . .
H4A H 0.2668 0.6856 0.8372 0.055 Uiso 1 1 calc R . .
C5 C 0.2070(4) 0.5671(5) 0.9485(5) 0.050(3) Uani 1 1 d . . .
H5A H 0.1877 0.5410 0.9657 0.060 Uiso 1 1 calc R . .
C6 C 0.2488(4) 0.5811(5) 0.9725(5) 0.061(3) Uani 1 1 d . . .
H6A H 0.2614 0.5663 1.0084 0.073 Uiso 1 1 calc R . .
C7 C 0.2675(4) 0.6193(5) 0.9353(5) 0.059(3) Uani 1 1 d . . .
H7A H 0.2952 0.6358 0.9396 0.071 Uiso 1 1 calc R . .
C8 C 0.1374(4) 0.7352(5) 0.8638(5) 0.057(3) Uani 1 1 d . . .
H8A H 0.1073 0.7359 0.8726 0.068 Uiso 1 1 calc R . .
C9 C 0.1655(5) 0.7808(5) 0.8653(7) 0.083(4) Uani 1 1 d . . .
H9B H 0.1571 0.8176 0.8727 0.100 Uiso 1 1 calc R . .
C10 C 0.2070(5) 0.7627(5) 0.8541(6) 0.070(4) Uani 1 1 d . . .
H10B H 0.2327 0.7840 0.8539 0.083 Uiso 1 1 calc R . .
C11 C 0.0818(3) 0.6582(4) 0.7448(5) 0.042(3) Uani 1 1 d . . .
H11A H 0.0926 0.6926 0.7580 0.050 Uiso 1 1 calc R . .
C12 C 0.0491(3) 0.6580(4) 0.7013(4) 0.038(2) Uani 1 1 d . . .
H12A H 0.0383 0.6912 0.6847 0.045 Uiso 1 1 calc R . .
C13 C 0.0331(3) 0.6090(4) 0.6831(4) 0.039(2) Uani 1 1 d . . .
H13A H 0.0106 0.6079 0.6535 0.047 Uiso 1 1 calc R . .
C14 C 0.0492(3) 0.5593(4) 0.7077(4) 0.038(2) Uani 1 1 d . . .
C15 C 0.0819(3) 0.5627(4) 0.7503(4) 0.030(2) Uani 1 1 d . . .
C16 C 0.1020(3) 0.5143(4) 0.7763(4) 0.032(2) Uani 1 1 d . . .
C17 C 0.1568(3) 0.4781(4) 0.8422(4) 0.040(2) Uani 1 1 d . . .
H17A H 0.1807 0.4832 0.8689 0.048 Uiso 1 1 calc R . .
C18 C 0.1426(4) 0.4243(4) 0.8266(5) 0.054(3) Uani 1 1 d . . .
H18A H 0.1557 0.3937 0.8460 0.065 Uiso 1 1 calc R . .
C19 C 0.1102(4) 0.4154(5) 0.7838(5) 0.048(3) Uani 1 1 d . . .
H19A H 0.1024 0.3794 0.7717 0.057 Uiso 1 1 calc R . .
C20 C 0.0893(3) 0.4613(4) 0.7590(4) 0.035(2) Uani 1 1 d . . .
C21 C 0.0541(3) 0.4550(4) 0.7138(4) 0.041(3) Uani 1 1 d . . .
C22 C 0.0328(3) 0.5050(4) 0.6870(4) 0.035(2) Uani 1 1 d . . .
C23 C -0.0125(3) 0.4491(4) 0.6289(4) 0.041(3) Uani 1 1 d . . .
C24 C -0.0461(3) 0.4400(5) 0.5852(4) 0.043(3) Uani 1 1 d . . .
H24A H -0.0604 0.4703 0.5670 0.051 Uiso 1 1 calc R . .
C25 C -0.0579(4) 0.3872(6) 0.5693(5) 0.057(3) Uani 1 1 d . . .
H25A H -0.0809 0.3821 0.5412 0.069 Uiso 1 1 calc R . .
C26 C -0.0376(4) 0.3425(5) 0.5923(6) 0.063(3) Uani 1 1 d . . .
H26A H -0.0458 0.3073 0.5780 0.076 Uiso 1 1 calc R . .
C27 C -0.0054(4) 0.3464(5) 0.6362(5) 0.062(3) Uani 1 1 d . . .
H27A H 0.0072 0.3145 0.6536 0.074 Uiso 1 1 calc R . .
C28 C 0.0086(4) 0.4003(5) 0.6549(5) 0.049(3) Uani 1 1 d . . .
C29 C 0.0749(3) 0.5982(4) 0.9392(4) 0.040(2) Uani 1 1 d . . .
C30 C 0.0392(4) 0.5890(4) 0.9839(5) 0.053(3) Uani 1 1 d . . .
H30A H 0.0111 0.5944 0.9639 0.080 Uiso 1 1 d R . .
H30B H 0.0422 0.6150 1.0177 0.080 Uiso 1 1 d R . .
H30C H 0.0409 0.5515 0.9997 0.080 Uiso 1 1 d R . .
Ru1A Ru 0.14847(2) 0.60617(4) 0.83568(3) 0.0355(2) Uani 1 1 d . . .
N1A N 0.1999(3) 0.9029(4) 0.6007(4) 0.043(2) Uani 1 1 d . . .
N2A N 0.2363(3) 0.8720(4) 0.6103(4) 0.044(2) Uani 1 1 d . . .
N3A N 0.1973(2) 0.8939(4) 0.7306(4) 0.045(2) Uani 1 1 d . . .
N4A N 0.2346(3) 0.8648(4) 0.7200(4) 0.047(2) Uani 1 1 d . . .
N5A N 0.1605(3) 0.8105(4) 0.6530(4) 0.047(2) Uani 1 1 d . . .
N6A N 0.2042(3) 0.7923(4) 0.6572(4) 0.056(3) Uani 1 1 d . . .
N7A N 0.1353(3) 0.9771(3) 0.6824(4) 0.040(2) Uani 1 1 d . . .
N8A N 0.0991(2) 0.8879(3) 0.7308(3) 0.0330(18) Uani 1 1 d . . .
N9A N 0.0407(3) 1.0950(4) 0.8010(4) 0.048(2) Uani 1 1 d . . .
N10A N 0.0002(2) 0.9995(3) 0.8523(3) 0.036(2) Uani 1 1 d . . .
N11A N 0.1014(3) 0.8976(3) 0.5966(3) 0.0329(18) Uani 1 1 d . . .
C1A C 0.2079(4) 0.9335(5) 0.5520(4) 0.049(3) Uani 1 1 d . . .
H1AA H 0.1891 0.9609 0.5364 0.058 Uiso 1 1 calc R . .
C2A C 0.2488(5) 0.9191(6) 0.5266(6) 0.073(4) Uani 1 1 d . . .
H2AA H 0.2613 0.9335 0.4905 0.088 Uiso 1 1 calc R . .
C3A C 0.2664(4) 0.8808(6) 0.5638(5) 0.074(4) Uani 1 1 d . . .
H3AA H 0.2938 0.8634 0.5592 0.089 Uiso 1 1 calc R . .
C4A C 0.2386(3) 0.8332(4) 0.6638(5) 0.044(3) Uani 1 1 d . . .
H4AA H 0.2674 0.8142 0.6635 0.052 Uiso 1 1 calc R . .
C5A C 0.2050(4) 0.9214(5) 0.7842(5) 0.050(3) Uani 1 1 d . . .
H5AA H 0.1848 0.9451 0.8034 0.060 Uiso 1 1 calc R . .
C6A C 0.2466(4) 0.9100(5) 0.8065(5) 0.056(3) Uani 1 1 d . . .
H6AA H 0.2594 0.9243 0.8425 0.067 Uiso 1 1 calc R . .
C7A C 0.2651(4) 0.8738(5) 0.7660(5) 0.059(3) Uani 1 1 d . . .
H7AA H 0.2932 0.8581 0.7688 0.070 Uiso 1 1 calc R . .
C8A C 0.1377(4) 0.7645(5) 0.6370(5) 0.060(3) Uani 1 1 d . . .
H8AA H 0.1074 0.7641 0.6293 0.072 Uiso 1 1 calc R . .
C9A C 0.1647(4) 0.7178(6) 0.6334(6) 0.080(4) Uani 1 1 d . . .
H9AB H 0.1564 0.6811 0.6249 0.096 Uiso 1 1 calc R . .
C10A C 0.2051(5) 0.7375(5) 0.6449(6) 0.073(4) Uani 1 1 d . . .
H10D H 0.2307 0.7159 0.6444 0.088 Uiso 1 1 calc R . .
C11A C 0.1566(3) 1.0211(4) 0.6573(4) 0.042(3) Uani 1 1 d . . .
H11B H 0.1799 1.0154 0.6297 0.051 Uiso 1 1 calc R . .
C12A C 0.1433(4) 1.0760(5) 0.6730(5) 0.057(3) Uani 1 1 d . . .
H12B H 0.1569 1.1065 0.6543 0.068 Uiso 1 1 calc R . .
C13A C 0.1102(3) 1.0842(4) 0.7164(5) 0.045(3) Uani 1 1 d . . .
H13B H 0.1020 1.1201 0.7282 0.054 Uiso 1 1 calc R . .
C14A C 0.0896(3) 1.0389(4) 0.7417(4) 0.032(2) Uani 1 1 d . . .
C15A C 0.1024(3) 0.9863(4) 0.7229(4) 0.029(2) Uani 1 1 d . . .
C16A C 0.0821(3) 0.9367(4) 0.7489(4) 0.030(2) Uani 1 1 d . . .
C17A C 0.0492(3) 0.9403(4) 0.7929(4) 0.036(2) Uani 1 1 d . . .
C18A C 0.0323(3) 0.8903(4) 0.8175(4) 0.037(2) Uani 1 1 d . . .
H18B H 0.0095 0.8912 0.8465 0.045 Uiso 1 1 calc R . .
C19A C 0.0492(3) 0.8415(4) 0.7991(4) 0.043(3) Uani 1 1 d . . .
H19B H 0.0388 0.8083 0.8162 0.052 Uiso 1 1 calc R . .
C20A C 0.0825(3) 0.8402(4) 0.7540(4) 0.040(2) Uani 1 1 d . . .
H20A H 0.0933 0.8060 0.7400 0.048 Uiso 1 1 calc R . .
C21A C 0.0539(3) 1.0445(4) 0.7855(4) 0.040(2) Uani 1 1 d . . .
C22A C 0.0326(3) 0.9958(4) 0.8124(4) 0.040(2) Uani 1 1 d . . .
C23A C 0.0085(4) 1.0996(5) 0.8448(4) 0.050(3) Uani 1 1 d . . .
C24A C -0.0053(4) 1.1540(5) 0.8636(5) 0.060(3) Uani 1 1 d . . .
H24B H 0.0074 1.1860 0.8466 0.072 Uiso 1 1 calc R . .
C25A C -0.0377(4) 1.1573(6) 0.9074(6) 0.065(4) Uani 1 1 d . . .
H25B H -0.0465 1.1924 0.9213 0.079 Uiso 1 1 calc R . .
C26A C -0.0576(4) 1.1116(5) 0.9313(5) 0.057(3) Uani 1 1 d . . .
H26B H -0.0802 1.1164 0.9602 0.068 Uiso 1 1 calc R . .
C27A C -0.0459(3) 1.0589(5) 0.9149(5) 0.047(3) Uani 1 1 d . . .
H27B H -0.0600 1.0284 0.9330 0.056 Uiso 1 1 calc R . .
C28A C -0.0129(3) 1.0509(5) 0.8711(5) 0.044(3) Uani 1 1 d . . .
C29A C 0.0751(4) 0.9021(4) 0.5614(5) 0.037(2) Uani 1 1 d . . .
C30A C 0.0398(4) 0.9107(4) 0.5159(5) 0.056(3) Uani 1 1 d . . .
H30D H 0.0115 0.9086 0.5362 0.084 Uiso 1 1 d R . .
H30E H 0.0416 0.8823 0.4844 0.084 Uiso 1 1 d R . .
H30F H 0.0432 0.9468 0.4970 0.084 Uiso 1 1 d R . .
P1 P 0.15081(13) 0.24990(16) 0.7502(2) 0.0926(13) Uani 1 1 d D . .
P2 P 0.36419(10) 0.97532(15) 0.43134(12) 0.0633(10) Uani 1 1 d D . .
P3 P 0.36412(10) 0.52476(14) 0.06836(12) 0.0609(10) Uani 1 1 d D . .
P4 P 0.49989(10) 0.75005(13) 0.05948(13) 0.0466(7) Uani 1 1 d . . .
F1 F 0.1550(6) 0.2075(6) 0.8062(6) 0.088(4) Uiso 0.552(16) 1 d PDU A 1
F1' F 0.1432(7) 0.1948(5) 0.7888(8) 0.076(4) Uiso 0.448(16) 1 d PDU A 2
F2 F 0.1523(3) 0.2043(3) 0.6969(4) 0.117(3) Uani 1 1 d D A .
F3 F 0.20308(18) 0.2503(3) 0.7504(4) 0.096(3) Uani 1 1 d D A .
F4 F 0.1499(3) 0.2978(3) 0.7001(4) 0.120(3) Uani 1 1 d D A .
F5 F 0.1521(3) 0.2958(3) 0.8033(4) 0.116(3) Uani 1 1 d D A .
F6 F 0.0995(2) 0.2521(7) 0.7633(9) 0.095(4) Uiso 0.552(16) 1 d PDU A 1
F6' F 0.1008(3) 0.2458(9) 0.7292(11) 0.093(5) Uiso 0.448(16) 1 d PDU A 2
F7 F 0.3693(3) 0.9946(4) 0.3614(3) 0.115(3) Uani 1 1 d D A .
F8 F 0.3714(3) 1.0386(3) 0.4505(4) 0.125(3) Uani 1 1 d D A .
F9 F 0.31346(16) 0.9903(3) 0.4261(3) 0.077(2) Uani 1 1 d D A .
F10 F 0.3603(5) 0.9728(7) 0.5044(2) 0.064(3) Uiso 0.552(16) 1 d PDU A 1
F10' F 0.3545(6) 0.9491(8) 0.4974(5) 0.062(4) Uiso 0.448(16) 1 d PDU A 2
F11 F 0.3548(4) 0.9144(3) 0.4078(5) 0.146(4) Uani 1 1 d D A .
F12 F 0.41635(19) 0.9748(7) 0.4380(6) 0.071(4) Uiso 0.552(16) 1 d PDU A 1
F12' F 0.4118(4) 0.9482(9) 0.4393(8) 0.077(4) Uiso 0.448(16) 1 d PDU A 2
F13 F 0.31337(16) 0.5097(3) 0.0737(3) 0.076(2) Uani 1 1 d D A .
F14 F 0.3688(3) 0.5056(4) 0.1385(3) 0.104(3) Uani 1 1 d D A .
F15 F 0.3724(3) 0.4618(3) 0.0489(5) 0.132(4) Uani 1 1 d D A .
F16 F 0.4128(3) 0.5486(8) 0.0603(7) 0.085(4) Uiso 0.552(16) 1 d PDU A 1
F16' F 0.41629(19) 0.5242(9) 0.0626(8) 0.073(4) Uiso 0.448(16) 1 d PDU A 2
F17 F 0.3542(4) 0.5466(6) 0.0005(4) 0.062(3) Uiso 0.552(16) 1 d PDU A 1
F17' F 0.3621(6) 0.5225(9) -0.0048(2) 0.064(4) Uiso 0.448(16) 1 d PDU A 2
F18 F 0.3554(4) 0.5856(3) 0.0926(5) 0.144(4) Uani 1 1 d D A .
F19 F 0.4706(2) 0.7784(3) 0.1125(3) 0.0641(18) Uani 1 1 d . . .
F20 F 0.4682(2) 0.6974(3) 0.0590(3) 0.0612(17) Uani 1 1 d . . .
F21 F 0.5294(2) 0.7211(3) 0.1132(3) 0.0649(18) Uani 1 1 d . . .
F22 F 0.5292(2) 0.7214(3) 0.0066(3) 0.0702(19) Uani 1 1 d . . .
F23 F 0.5317(2) 0.8030(2) 0.0595(3) 0.0596(17) Uani 1 1 d . . .
F24 F 0.4706(2) 0.7787(3) 0.0062(3) 0.076(2) Uani 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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
N11A Ru1 N5A 94.8(3) . . ?
N11A Ru1 N3A 176.9(3) . . ?
N5A Ru1 N3A 87.5(4) . . ?
N11A Ru1 N7A 87.5(3) . . ?
N5A Ru1 N7A 175.9(3) . . ?
N3A Ru1 N7A 90.3(3) . . ?
N11A Ru1 N8A 89.7(3) . . ?
N5A Ru1 N8A 98.3(3) . . ?
N3A Ru1 N8A 92.1(3) . . ?
N7A Ru1 N8A 78.3(3) . . ?
N11A Ru1 N1A 92.7(3) . . ?
N5A Ru1 N1A 83.8(3) . . ?
N3A Ru1 N1A 85.4(3) . . ?
N7A Ru1 N1A 99.5(3) . . ?
N8A Ru1 N1A 176.7(3) . . ?
C1 N1 N2 106.6(8) . . ?
C1 N1 Ru1A 135.1(7) . . ?
N2 N1 Ru1A 118.0(6) . . ?
N1 N2 C3 109.9(9) . . ?
N1 N2 C4 119.4(8) . . ?
C3 N2 C4 130.2(9) . . ?
C5 N3 N4 105.4(9) . . ?
C5 N3 Ru1A 137.1(8) . . ?
N4 N3 Ru1A 117.5(6) . . ?
C7 N4 N3 111.8(9) . . ?
C7 N4 C4 130.6(9) . . ?
N3 N4 C4 117.6(8) . . ?
C8 N5 N6 105.1(9) . . ?
C8 N5 Ru1A 137.0(8) . . ?
N6 N5 Ru1A 117.7(7) . . ?
C10 N6 N5 111.4(10) . . ?
C10 N6 C4 129.5(10) . . ?
N5 N6 C4 118.4(9) . . ?
C16 N7 C17 119.3(9) . . ?
C16 N7 Ru1A 114.3(6) . . ?
C17 N7 Ru1A 126.4(7) . . ?
C11 N8 C15 117.0(8) . . ?
C11 N8 Ru1A 128.5(7) . . ?
C15 N8 Ru1A 114.5(6) . . ?
C22 N9 C23 118.9(9) . . ?
C21 N10 C28 118.3(10) . . ?
C29 N11 Ru1A 176.6(8) . . ?
N1 C1 C2 110.0(10) . . ?
C3 C2 C1 107.0(10) . . ?
C2 C3 N2 106.5(10) . . ?
N2 C4 N6 111.8(9) . . ?
N2 C4 N4 110.9(9) . . ?
N6 C4 N4 109.8(8) . . ?
N3 C5 C6 109.2(10) . . ?
C7 C6 C5 108.9(10) . . ?
C6 C7 N4 104.6(11) . . ?
N5 C8 C9 109.1(11) . . ?
C10 C9 C8 108.1(12) . . ?
N6 C10 C9 106.1(12) . . ?
N8 C11 C12 124.0(9) . . ?
C13 C12 C11 118.1(9) . . ?
C12 C13 C14 121.1(10) . . ?
C15 C14 C13 117.6(10) . . ?
C15 C14 C22 120.5(9) . . ?
C13 C14 C22 121.9(10) . . ?
C14 C15 N8 122.2(8) . . ?
C14 C15 C16 122.1(9) . . ?
N8 C15 C16 115.7(8) . . ?
N7 C16 C20 121.4(9) . . ?
N7 C16 C15 116.8(9) . . ?
C20 C16 C15 121.7(9) . . ?
N7 C17 C18 119.1(10) . . ?
C19 C18 C17 121.7(10) . . ?
C18 C19 C20 117.9(11) . . ?
C19 C20 C16 120.3(10) . . ?
C19 C20 C21 121.0(10) . . ?
C16 C20 C21 118.7(9) . . ?
N10 C21 C20 119.7(10) . . ?
N10 C21 C22 120.4(10) . . ?
C20 C21 C22 119.9(9) . . ?
N9 C22 C14 121.7(9) . . ?
N9 C22 C21 121.2(9) . . ?
C14 C22 C21 117.1(9) . . ?
N9 C23 C24 123.2(10) . . ?
N9 C23 C28 119.8(10) . . ?
C24 C23 C28 117.1(10) . . ?
C25 C24 C23 120.2(11) . . ?
C26 C25 C24 122.4(11) . . ?
C25 C26 C27 122.2(11) . . ?
C26 C27 C28 118.3(12) . . ?
N10 C28 C27 118.9(11) . . ?
N10 C28 C23 121.4(10) . . ?
C27 C28 C23 119.7(11) . . ?
N11 C29 C30 175.4(12) . . ?
N11 Ru1A N5 94.3(3) . . ?
N11 Ru1A N3 93.3(3) . . ?
N5 Ru1A N3 84.1(3) . . ?
N11 Ru1A N8 88.9(3) . . ?
N5 Ru1A N8 98.2(3) . . ?
N3 Ru1A N8 176.7(3) . . ?
N11 Ru1A N1 177.4(3) . . ?
N5 Ru1A N1 87.8(4) . . ?
N3 Ru1A N1 85.4(3) . . ?
N8 Ru1A N1 92.3(3) . . ?
N11 Ru1A N7 87.5(3) . . ?
N5 Ru1A N7 176.4(3) . . ?
N3 Ru1A N7 98.9(3) . . ?
N8 Ru1A N7 78.7(3) . . ?
N1 Ru1A N7 90.6(3) . . ?
C1A N1A N2A 106.4(8) . . ?
C1A N1A Ru1 136.6(7) . . ?
N2A N1A Ru1 116.9(6) . . ?
N1A N2A C3A 110.3(9) . . ?
N1A N2A C4A 120.3(7) . . ?
C3A N2A C4A 129.3(10) . . ?
N4A N3A C5A 104.8(8) . . ?
N4A N3A Ru1 118.8(7) . . ?
C5A N3A Ru1 136.0(7) . . ?
N3A N4A C7A 111.0(9) . . ?
N3A N4A C4A 119.3(8) . . ?
C7A N4A C4A 129.6(9) . . ?
C8A N5A N6A 104.2(9) . . ?
C8A N5A Ru1 137.7(8) . . ?
N6A N5A Ru1 117.8(7) . . ?
C10A N6A N5A 108.3(10) . . ?
C10A N6A C4A 132.3(10) . . ?
N5A N6A C4A 118.6(9) . . ?
C11A N7A C15A 119.2(9) . . ?
C11A N7A Ru1 125.9(7) . . ?
C15A N7A Ru1 114.9(6) . . ?
C20A N8A C16A 119.6(7) . . ?
C20A N8A Ru1 125.6(6) . . ?
C16A N8A Ru1 114.8(6) . . ?
C21A N9A C23A 117.9(10) . . ?
C22A N10A C28A 118.5(9) . . ?
C29A N11A Ru1 176.4(8) . . ?
N1A C1A C2A 110.0(10) . . ?
C3A C2A C1A 106.8(11) . . ?
C2A C3A N2A 106.3(12) . . ?
N6A C4A N4A 112.5(8) . . ?
N6A C4A N2A 108.6(8) . . ?
N4A C4A N2A 108.6(9) . . ?
N3A C5A C6A 111.1(10) . . ?
C7A C6A C5A 106.3(10) . . ?
C6A C7A N4A 106.8(10) . . ?
N5A C8A C9A 112.0(12) . . ?
C10A C9A C8A 104.0(12) . . ?
C9A C10A N6A 111.4(12) . . ?
N7A C11A C12A 119.7(10) . . ?
C13A C12A C11A 119.9(10) . . ?
C14A C13A C12A 119.2(10) . . ?
C13A C14A C15A 118.8(9) . . ?
C13A C14A C21A 122.0(9) . . ?
C15A C14A C21A 119.2(8) . . ?
N7A C15A C14A 123.2(9) . . ?
N7A C15A C16A 115.6(8) . . ?
C14A C15A C16A 121.1(8) . . ?
N8A C16A C17A 122.2(9) . . ?
N8A C16A C15A 116.3(8) . . ?
C17A C16A C15A 121.4(9) . . ?
C16A C17A C18A 118.0(9) . . ?
C16A C17A C22A 119.7(9) . . ?
C18A C17A C22A 122.3(9) . . ?
C19A C18A C17A 119.7(9) . . ?
C18A C19A C20A 120.0(9) . . ?
N8A C20A C19A 120.5(9) . . ?
N9A C21A C14A 118.7(9) . . ?
N9A C21A C22A 120.2(10) . . ?
C14A C21A C22A 121.2(9) . . ?
N10A C22A C21A 122.6(10) . . ?
N10A C22A C17A 120.1(9) . . ?
C21A C22A C17A 117.3(9) . . ?
N9A C23A C24A 118.6(11) . . ?
N9A C23A C28A 121.7(10) . . ?
C24A C23A C28A 119.7(10) . . ?
C25A C24A C23A 117.2(12) . . ?
C26A C25A C24A 122.6(12) . . ?
C25A C26A C27A 122.5(11) . . ?
C26A C27A C28A 119.6(11) . . ?
N10A C28A C27A 122.7(10) . . ?
N10A C28A C23A 119.0(9) . . ?
C27A C28A C23A 118.4(10) . . ?
N11A C29A C30A 177.3(11) . . ?
F1' P1 F4 165.6(9) . . ?
F1' P1 F6' 87.8(10) . . ?
F4 P1 F6' 80.3(8) . . ?
F1' P1 F6 77.9(9) . . ?
F4 P1 F6 94.6(8) . . ?
F6' P1 F6 27.6(8) . . ?
F1' P1 F3 98.6(8) . . ?
F4 P1 F3 90.8(5) . . ?
F6' P1 F3 163.2(10) . . ?
F6 P1 F3 169.2(8) . . ?
F1' P1 F2 79.0(8) . . ?
F4 P1 F2 90.4(5) . . ?
F6' P1 F2 77.1(9) . . ?
F6 P1 F2 100.4(8) . . ?
F3 P1 F2 88.8(5) . . ?
F1' P1 F1 21.8(9) . . ?
F4 P1 F1 172.4(8) . . ?
F6' P1 F1 104.7(10) . . ?
F6 P1 F1 87.9(9) . . ?
F3 P1 F1 85.6(7) . . ?
F2 P1 F1 96.2(8) . . ?
F1' P1 F5 101.7(8) . . ?
F4 P1 F5 89.3(5) . . ?
F6' P1 F5 105.8(9) . . ?
F6 P1 F5 82.6(8) . . ?
F3 P1 F5 88.3(5) . . ?
F2 P1 F5 177.0(6) . . ?
F1 P1 F5 83.9(7) . . ?
F11 P2 F10 105.8(8) . . ?
F11 P2 F9 90.7(5) . . ?
F10 P2 F9 90.4(6) . . ?
F11 P2 F12 101.6(8) . . ?
F10 P2 F12 89.1(7) . . ?
F9 P2 F12 167.3(7) . . ?
F11 P2 F7 89.0(6) . . ?
F10 P2 F7 165.1(8) . . ?
F9 P2 F7 87.8(4) . . ?
F12 P2 F7 89.5(6) . . ?
F11 P2 F10' 83.5(9) . . ?
F10 P2 F10' 22.4(7) . . ?
F9 P2 F10' 88.5(7) . . ?
F12 P2 F10' 95.8(8) . . ?
F7 P2 F10' 171.6(8) . . ?
F11 P2 F8 175.4(6) . . ?
F10 P2 F8 77.7(7) . . ?
F9 P2 F8 86.2(5) . . ?
F12 P2 F8 81.3(7) . . ?
F7 P2 F8 87.4(5) . . ?
F10' P2 F8 99.9(8) . . ?
F11 P2 F12' 79.5(9) . . ?
F10 P2 F12' 86.8(8) . . ?
F9 P2 F12' 168.7(9) . . ?
F12 P2 F12' 23.7(8) . . ?
F7 P2 F12' 97.7(7) . . ?
F10' P2 F12' 84.8(9) . . ?
F8 P2 F12' 103.8(9) . . ?
F18 P3 F17' 111.0(9) . . ?
F18 P3 F13 91.4(5) . . ?
F17' P3 F13 91.6(7) . . ?
F18 P3 F16' 101.7(9) . . ?
F17' P3 F16' 87.7(9) . . ?
F13 P3 F16' 166.3(9) . . ?
F18 P3 F17 88.1(7) . . ?
F17' P3 F17 23.3(7) . . ?
F13 P3 F17 87.7(6) . . ?
F16' P3 F17 96.8(8) . . ?
F18 P3 F14 88.1(5) . . ?
F17' P3 F14 160.9(9) . . ?
F13 P3 F14 87.1(4) . . ?
F16' P3 F14 89.1(7) . . ?
F17 P3 F14 173.5(7) . . ?
F18 P3 F15 175.8(6) . . ?
F17' P3 F15 73.1(8) . . ?
F13 P3 F15 87.4(5) . . ?
F16' P3 F15 79.3(9) . . ?
F17 P3 F15 95.8(7) . . ?
F14 P3 F15 87.8(5) . . ?
F18 P3 F16 81.9(8) . . ?
F17' P3 F16 86.5(9) . . ?
F13 P3 F16 171.8(8) . . ?
F16' P3 F16 21.7(9) . . ?
F17 P3 F16 87.5(8) . . ?
F14 P3 F16 97.3(7) . . ?
F15 P3 F16 99.6(8) . . ?
F20 P4 F23 179.6(4) . . ?
F20 P4 F19 90.5(4) . . ?
F23 P4 F19 89.7(4) . . ?
F20 P4 F22 89.4(4) . . ?
F23 P4 F22 90.5(3) . . ?
F19 P4 F22 179.8(5) . . ?
F20 P4 F24 90.1(4) . . ?
F23 P4 F24 89.6(4) . . ?
F19 P4 F24 91.3(4) . . ?
F22 P4 F24 88.9(4) . . ?
F20 P4 F21 89.8(4) . . ?
F23 P4 F21 90.5(4) . . ?
F19 P4 F21 88.7(3) . . ?
F22 P4 F21 91.1(4) . . ?
F24 P4 F21 179.9(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 N11A 2.033(8) . ?
Ru1 N5A 2.041(9) . ?
Ru1 N3A 2.051(8) . ?
Ru1 N7A 2.071(8) . ?
Ru1 N8A 2.071(7) . ?
Ru1 N1A 2.081(8) . ?
N1 C1 1.329(12) . ?
N1 N2 1.340(11) . ?
N1 Ru1A 2.067(8) . ?
N2 C3 1.402(13) . ?
N2 C4 1.429(13) . ?
N3 C5 1.292(12) . ?
N3 N4 1.388(11) . ?
N3 Ru1A 2.070(8) . ?
N4 C7 1.343(12) . ?
N4 C4 1.460(13) . ?
N5 C8 1.334(13) . ?
N5 N6 1.371(12) . ?
N5 Ru1A 2.053(9) . ?
N6 C10 1.337(14) . ?
N6 C4 1.449(13) . ?
N7 C16 1.354(11) . ?
N7 C17 1.359(11) . ?
N7 Ru1A 2.070(8) . ?
N8 C11 1.319(11) . ?
N8 C15 1.365(12) . ?
N8 Ru1A 2.068(7) . ?
N9 C22 1.299(11) . ?
N9 C23 1.352(12) . ?
N10 C21 1.316(12) . ?
N10 C28 1.340(13) . ?
N11 C29 1.122(11) . ?
N11 Ru1A 2.029(7) . ?
C1 C2 1.402(14) . ?
C2 C3 1.331(15) . ?
C5 C6 1.402(15) . ?
C6 C7 1.338(15) . ?
C8 C9 1.382(15) . ?
C9 C10 1.347(17) . ?
C11 C12 1.358(12) . ?
C12 C13 1.327(13) . ?
C13 C14 1.387(13) . ?
C14 C15 1.349(13) . ?
C14 C22 1.461(14) . ?
C15 C16 1.421(12) . ?
C16 C20 1.378(13) . ?
C17 C18 1.397(14) . ?
C18 C19 1.359(15) . ?
C19 C20 1.372(13) . ?
C20 C21 1.448(14) . ?
C21 C22 1.473(14) . ?
C23 C24 1.399(13) . ?
C23 C28 1.443(15) . ?
C24 C25 1.357(14) . ?
C25 C26 1.326(16) . ?
C26 C27 1.359(16) . ?
C27 C28 1.414(15) . ?
C29 C30 1.462(13) . ?
N1A C1A 1.300(11) . ?
N1A N2A 1.340(11) . ?
N2A C3A 1.367(12) . ?
N2A C4A 1.480(12) . ?
N3A N4A 1.344(11) . ?
N3A C5A 1.346(13) . ?
N4A C7A 1.367(13) . ?
N4A C4A 1.430(12) . ?
N5A C8A 1.341(14) . ?
N5A N6A 1.391(11) . ?
N6A C10A 1.338(14) . ?
N6A C4A 1.434(13) . ?
N7A C11A 1.345(11) . ?
N7A C15A 1.339(11) . ?
N8A C20A 1.344(11) . ?
N8A C16A 1.332(11) . ?
N9A C21A 1.315(12) . ?
N9A C23A 1.358(13) . ?
N10A C22A 1.305(12) . ?
N10A C28A 1.355(12) . ?
N11A C29A 1.103(11) . ?
C1A C2A 1.392(16) . ?
C2A C3A 1.329(17) . ?
C5A C6A 1.369(14) . ?
C6A C7A 1.351(15) . ?
C8A C9A 1.385(15) . ?
C9A C10A 1.331(17) . ?
C11A C12A 1.414(14) . ?
C12A C13A 1.382(15) . ?
C13A C14A 1.361(12) . ?
C14A C15A 1.379(12) . ?
C14A C21A 1.438(13) . ?
C15A C16A 1.446(12) . ?
C16A C17A 1.375(12) . ?
C17A C18A 1.404(12) . ?
C17A C22A 1.480(13) . ?
C18A C19A 1.334(12) . ?
C19A C20A 1.396(12) . ?
C21A C22A 1.453(13) . ?
C23A C24A 1.426(14) . ?
C23A C28A 1.447(15) . ?
C24A C25A 1.361(16) . ?
C25A C26A 1.349(16) . ?
C26A C27A 1.356(14) . ?
C27A C28A 1.385(14) . ?
C29A C30A 1.459(14) . ?
P1 F1' 1.574(5) . ?
P1 F4 1.572(5) . ?
P1 F6' 1.577(5) . ?
P1 F6 1.576(5) . ?
P1 F3 1.578(5) . ?
P1 F2 1.582(5) . ?
P1 F1 1.580(5) . ?
P1 F5 1.584(5) . ?
P2 F11 1.569(4) . ?
P2 F10 1.575(5) . ?
P2 F9 1.576(4) . ?
P2 F12 1.581(5) . ?
P2 F7 1.580(4) . ?
P2 F10' 1.580(5) . ?
P2 F8 1.585(5) . ?
P2 F12' 1.586(5) . ?
P3 F18 1.568(4) . ?
P3 F17' 1.574(5) . ?
P3 F13 1.578(4) . ?
P3 F16' 1.580(5) . ?
P3 F17 1.578(5) . ?
P3 F14 1.581(4) . ?
P3 F15 1.583(5) . ?
P3 F16 1.585(5) . ?
P4 F20 1.582(6) . ?
P4 F23 1.590(6) . ?
P4 F19 1.594(6) . ?
P4 F22 1.596(6) . ?
P4 F24 1.600(7) . ?
P4 F21 1.615(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139180716
