#------------------------------------------------------------------------------
#$Date: 2025-10-04 21:59:23 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/95/7719579.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_7719579
loop_
_publ_author_name
'Andrews, Thomas S.'
'Robertson, Craig'
'Meijer, Anthony J. H. M.'
'Thomas, Jim A.'
_publ_section_title
;
 Investigating the DNA binding properties of two new RuII(dppz)
 complexes incorporating the facially coordinated ligands
 tris(pyridin-2-yl)methylamine and di(pyridin-2-yl)methylamine.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14587
_journal_page_last               14596
_journal_paper_doi               10.1039/d5dt01159k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H26 N8 Ru, 2(F6 P), 0.5[CH3NO2]'
_chemical_formula_sum            'C34.5 H27.5 F12 N8.5 O P2 Ru'
_chemical_formula_weight         968.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-05 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.450(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.11(3)
_cell_length_b                   13.85(2)
_cell_length_c                   31.10(5)
_cell_measurement_reflns_used    391
_cell_measurement_temperature    100
_cell_measurement_theta_max      10.820
_cell_measurement_theta_min      2.366
_cell_volume                     7519(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2943
_diffrn_reflns_av_unetI/netI     0.1606
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23454
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        16.009
_diffrn_reflns_theta_max         16.009
_diffrn_reflns_theta_min         1.166
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0968 before and 0.0668 after correction. The Ratio of minimum to maximum transmission is 0.8057. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       plate
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.961
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.528
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     1320
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.3047
_refine_ls_R_factor_gt           0.1753
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4219
_refine_ls_wR_factor_ref         0.4967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1464
_reflns_number_total             3667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01159k2.cif
_cod_data_source_block           iaj667s_0m
_cod_original_cell_volume        7520(20)
_cod_original_formula_sum        'C34.50 H27.50 F12 N8.50 O P2 Ru'
_cod_database_code               7719579
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 Ru1B-C33B
 2.7 with sigma of 0.02
 P2-F3 \\sim P2-F1 \\sim P2-F5 \\sim P2-F7 \\sim P2-F10 \\sim P2-F11
 with sigma of 0.02
 F3-F1 \\sim F3-F7 \\sim F3-F10 \\sim F3-F11 \\sim F5-F1 \\sim F5-F7 \\sim
F5-F10 \\sim F5-F11 \\sim F7-F3 ~
 F7-F5 \\sim F1-F5 \\sim F1-F3
 with sigma of 0.04
 F3-F5 \\sim F1-F7 \\sim F11-F10
 with sigma of 0.05
 P1-F2 \\sim P1-F4 \\sim P1-F6 \\sim P1-F8 \\sim P1-F17 \\sim P1-F18
 with sigma of 0.02
 F2-F4 \\sim F2-F8 \\sim F2-F17 \\sim F2-F18 \\sim F6-F4 \\sim F6-F8 \\sim
F6-F17 \\sim F6-F18 \\sim F8-F2 ~
 F8-F6 \\sim F4-F6 \\sim F4-F2
 with sigma of 0.04
 F2-F6 \\sim F4-F8 \\sim F18-F17
 with sigma of 0.05
 P4-F9 \\sim P4-F13 \\sim P4-F15 \\sim P4-F16 \\sim P4-F19 \\sim P4-F1A
 with sigma of 0.02
 F9-F13 \\sim F9-F16 \\sim F9-F19 \\sim F9-F1A \\sim F15-F13 \\sim F15-F16
\\sim F15-F19 \\sim F15-F1A ~
 F16-F9 \\sim F16-F15 \\sim F13-F15 \\sim F13-F9
 with sigma of 0.04
 F9-F15 \\sim F13-F16 \\sim F1A-F19
 with sigma of 0.05
3. Rigid bond restraints
 N6B, C28B, C27B, C26B, C25B, C24B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7A, C33A, C32A, C31A, C30A, C29A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
P2 \\sim F1 \\sim F3 \\sim F5 \\sim F7 \\sim F10 \\sim F11: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P1 \\sim F2 \\sim F4 \\sim F6 \\sim F8 \\sim F17 \\sim F18: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P4 \\sim F1A \\sim F9 \\sim F13 \\sim F15 \\sim F16 \\sim F19: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N6B \\sim C24B \\sim C25B \\sim C26B \\sim C27B \\sim C28B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N7A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C34A(H34A), C34B(H34B)
6.b Secondary CH2 refined with riding coordinates:
 N8A(H8AA,H8AB), N8B(H8BA,H8BB)
6.c Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C3A(H3A),
 C1A(H1A), C2A(H2A), C10A(H10A), C8A(H8A), C9A(H9A), C13A(H13A), C14A(H14A),
 C15A(H15A), C16A(H16A), C27A(H27A), C26A(H26A), C25A(H25A), C24A(H24A),
 C32A(H32A), C29A(H29A), C30A(H30A), C31A(H31A), C32B(H32B), C31B(H31B),
 C30B(H30B), C29B(H29B), C8B(H8B), C9B(H9B), C10B(H10B), C1B(H1B), C2B(H2B),
 C3B(H3B), C9AA(H9AA), C16B(H16B), C14B(H14B), C15B(H15B), C21B(H21B),
 C20B(H20B), C19B(H19B), C23B(H23B), C22B(H22B), C24B(H24B), C27B(H27B),
 C26B(H26B), C25B(H25B)
6.d Fitted hexagon refined as free rotating group:
 N5A(C19A,C20A,C21A,C22A,C23A), C3A(C4A,C5A,N1A,C1A,C2A), C10A(N2A,C6A,C7A,C8A,
 C9A), C12A(C13A,C14A,C15A,C16A,C17A), C28A(C27A,C26A,C25A,C24A,N6A), C32A(C33A,
 N7A,C29A,C30A,C31A), N7B(C33B,C32B,C31B,C30B,C29B), N11B(C6B,C7B,C8B,C9B,C10B),
  C1B(C2B,C3B,C4B,C5B,N1B), C9AA(C16B,C17B,C13B,C14B,C15B), C21B(C20B,C19B,N5B,
 C23B,C22B), C24B(N6B,C28B,C27B,C26B,C25B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'MiTiGen microloop in fomblin oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.3157(3) 0.2573(4) 0.29533(15) 0.117(2) Uani 1 1 d . . . . .
N3A N 0.437(3) 0.344(4) 0.5096(17) 0.17(2) Uani 1 1 d . . . . .
N4A N 0.563(3) 0.404(3) 0.4792(15) 0.115(14) Uani 1 1 d . . . . .
N5A N 0.347(2) 0.117(2) 0.3033(15) 0.143(11) Uani 1 1 d G . . . .
C19A C 0.400(2) 0.084(3) 0.3415(12) 0.16(2) Uani 1 1 d G . . . .
H19A H 0.417976 0.126154 0.366193 0.197 Uiso 1 1 calc R U . . .
C20A C 0.4259(19) -0.011(4) 0.3436(12) 0.19(3) Uani 1 1 d G . . . .
H20A H 0.461927 -0.033300 0.369686 0.224 Uiso 1 1 calc R U . . .
C21A C 0.399(2) -0.072(2) 0.3074(17) 0.17(2) Uani 1 1 d G . . . .
H21A H 0.417120 -0.136790 0.308845 0.203 Uiso 1 1 calc R U . . .
C22A C 0.347(2) -0.039(3) 0.2692(12) 0.17(2) Uani 1 1 d G . . . .
H22A H 0.328362 -0.080828 0.244511 0.201 Uiso 1 1 calc R U . . .
C23A C 0.3204(19) 0.056(4) 0.2671(11) 0.18(2) Uani 1 1 d G . . . .
H23A H 0.284410 0.078626 0.241016 0.214 Uiso 1 1 calc R U . . .
N8A N 0.270(2) 0.396(3) 0.2817(13) 0.135(9) Uani 1 1 d . . . . .
H8AA H 0.243831 0.414276 0.301425 0.163 Uiso 1 1 calc R U . . .
H8AB H 0.307441 0.440276 0.281715 0.163 Uiso 1 1 calc R U . . .
C3A C 0.304(3) 0.270(3) 0.4482(9) 0.17(3) Uani 1 1 d G . . . .
H3A H 0.304768 0.272871 0.478949 0.202 Uiso 1 1 calc R U . . .
C4A C 0.367(2) 0.299(3) 0.4343(12) 0.16(3) Uani 1 1 d G . . . .
C5A C 0.3649(19) 0.295(3) 0.3894(14) 0.13(2) Uani 1 1 d G . . . .
N1A N 0.300(2) 0.261(3) 0.3584(9) 0.136(10) Uani 1 1 d G . . . .
C1A C 0.2365(18) 0.232(3) 0.3724(12) 0.16(3) Uani 1 1 d G . . . .
H1A H 0.191988 0.208627 0.351208 0.193 Uiso 1 1 calc R U . . .
C2A C 0.238(2) 0.236(3) 0.4173(14) 0.14(2) Uani 1 1 d G . . . .
H2A H 0.195104 0.216127 0.426829 0.162 Uiso 1 1 calc R U . . .
C10A C 0.483(2) 0.330(2) 0.3127(8) 0.090(15) Uani 1 1 d G . . . .
H10A H 0.479937 0.319408 0.282028 0.108 Uiso 1 1 calc R U . . .
N2A N 0.4214(16) 0.307(2) 0.3294(12) 0.128(10) Uani 1 1 d G . . . .
C6A C 0.4260(18) 0.322(2) 0.3742(13) 0.084(13) Uani 1 1 d G . . . .
C7A C 0.492(2) 0.360(3) 0.4023(8) 0.119(18) Uani 1 1 d G . . . .
C8A C 0.5542(17) 0.383(3) 0.3856(11) 0.117(18) Uani 1 1 d G . . . .
H8A H 0.599604 0.409301 0.404832 0.140 Uiso 1 1 calc R U . . .
C9A C 0.5495(17) 0.368(2) 0.3408(12) 0.115(19) Uani 1 1 d G . . . .
H9A H 0.591747 0.383761 0.329377 0.138 Uiso 1 1 calc R U . . .
C11A C 0.433(4) 0.334(5) 0.465(2) 0.16(3) Uani 1 1 d . . . . .
C12A C 0.498(2) 0.372(4) 0.5374(16) 0.21(4) Uani 1 1 d G . . . .
C13A C 0.500(3) 0.375(5) 0.5824(19) 0.37(7) Uani 1 1 d G . . . .
H13A H 0.458497 0.350989 0.592288 0.444 Uiso 1 1 calc R U . . .
C14A C 0.564(3) 0.412(4) 0.6131(11) 0.29(6) Uani 1 1 d G . . . .
H14A H 0.566144 0.414152 0.643885 0.348 Uiso 1 1 calc R U . . .
C15A C 0.626(2) 0.448(3) 0.5987(14) 0.131(18) Uani 1 1 d G . . . .
H15A H 0.669225 0.473169 0.619609 0.157 Uiso 1 1 calc R U . . .
C16A C 0.623(2) 0.445(3) 0.5536(16) 0.21(3) Uani 1 1 d G . . . .
H16A H 0.664657 0.469024 0.543736 0.247 Uiso 1 1 calc R U . . .
C17A C 0.559(3) 0.408(3) 0.5229(10) 0.114(16) Uani 1 1 d G . . . .
C18A C 0.501(4) 0.361(4) 0.4530(19) 0.115(17) Uani 1 1 d . . . . .
C28A C 0.172(3) 0.294(3) 0.2362(15) 0.141(12) Uani 1 1 d G . . . .
C27A C 0.096(3) 0.294(3) 0.2116(12) 0.18(2) Uani 1 1 d G . . . .
H27A H 0.075854 0.346067 0.192064 0.222 Uiso 1 1 calc R U . . .
C26A C 0.0483(17) 0.217(4) 0.2156(13) 0.17(2) Uani 1 1 d G . . . .
H26A H -0.003807 0.217100 0.198765 0.199 Uiso 1 1 calc R U . . .
C25A C 0.077(2) 0.141(3) 0.2442(14) 0.17(2) Uani 1 1 d G . . . .
H25A H 0.044952 0.088794 0.246916 0.208 Uiso 1 1 calc R U . . .
C24A C 0.154(3) 0.142(3) 0.2688(10) 0.126(15) Uani 1 1 d G . . . .
H24A H 0.173374 0.089453 0.288367 0.151 Uiso 1 1 calc R U . . .
N6A N 0.2009(15) 0.218(4) 0.2648(12) 0.140(10) Uani 1 1 d G . . . .
C32A C 0.275(2) 0.366(3) 0.1642(15) 0.168(14) Uani 1 1 d G U . . .
H32A H 0.239181 0.411445 0.147720 0.202 Uiso 1 1 calc R U . . .
C33A C 0.276(2) 0.345(3) 0.2081(15) 0.144(10) Uani 1 1 d G U . . .
N7A N 0.329(2) 0.278(3) 0.2322(9) 0.139(9) Uani 1 1 d G U . . .
C29A C 0.380(2) 0.233(3) 0.2124(14) 0.138(12) Uani 1 1 d G U . . .
H29A H 0.415387 0.187259 0.228850 0.166 Uiso 1 1 calc R U . . .
C30A C 0.378(2) 0.254(3) 0.1685(14) 0.168(14) Uani 1 1 d G U . . .
H30A H 0.413152 0.222809 0.154967 0.202 Uiso 1 1 calc R U . . .
C31A C 0.326(3) 0.320(3) 0.1444(9) 0.181(15) Uani 1 1 d G U . . .
H31A H 0.325050 0.334902 0.114401 0.217 Uiso 1 1 calc R U . . .
C34A C 0.214(3) 0.379(5) 0.2319(17) 0.138(10) Uani 1 1 d . . . . .
H34A H 0.182652 0.436082 0.218139 0.166 Uiso 1 1 calc R U . . .
Ru1B Ru 0.8515(4) 0.2720(5) 0.5016(2) 0.176(3) Uani 1 1 d D . . . .
N3B N 0.489(4) 0.105(4) 0.4521(19) 0.20(2) Uani 1 1 d . . . . .
N4B N 0.519(4) 0.147(5) 0.542(2) 0.21(3) Uani 1 1 d . . . . .
N7B N 0.8930(16) 0.269(2) 0.4445(13) 0.141(10) Uani 1 1 d G . . . .
C33B C 0.956(2) 0.210(3) 0.4619(12) 0.183(13) Uani 1 1 d DG . . . .
C32B C 1.0174(19) 0.211(3) 0.4426(14) 0.22(3) Uani 1 1 d G . . . .
H32B H 1.060771 0.170917 0.454438 0.258 Uiso 1 1 calc R U . . .
C31B C 1.015(3) 0.269(4) 0.4059(15) 0.20(3) Uani 1 1 d G . . . .
H31B H 1.056535 0.269474 0.392719 0.238 Uiso 1 1 calc R U . . .
C30B C 0.951(3) 0.327(3) 0.3885(14) 0.31(6) Uani 1 1 d G . . . .
H30B H 0.949681 0.367421 0.363470 0.367 Uiso 1 1 calc R U . . .
C29B C 0.890(2) 0.327(3) 0.4078(14) 0.18(2) Uani 1 1 d G . . . .
H29B H 0.847062 0.366811 0.395941 0.211 Uiso 1 1 calc R U . . .
N8B N 0.905(3) 0.127(4) 0.5109(16) 0.175(11) Uani 1 1 d . . . . .
H8BA H 0.902462 0.097809 0.536704 0.210 Uiso 1 1 calc R U . . .
H8BB H 0.886078 0.086585 0.487326 0.210 Uiso 1 1 calc R U . . .
N11B N 0.781(3) 0.254(3) 0.5425(15) 0.163(11) Uani 1 1 d G . . . .
C6B C 0.709(3) 0.216(3) 0.5228(10) 0.124(15) Uani 1 1 d G . . . .
C7B C 0.659(2) 0.196(3) 0.5487(17) 0.20(3) Uani 1 1 d G . . . .
C8B C 0.681(3) 0.215(3) 0.5942(16) 0.131(16) Uani 1 1 d G . . . .
H8B H 0.646200 0.202230 0.611883 0.158 Uiso 1 1 calc R U . . .
C9B C 0.753(3) 0.253(3) 0.6139(10) 0.24(4) Uani 1 1 d G . . . .
H9B H 0.767605 0.266180 0.645041 0.293 Uiso 1 1 calc R U . . .
C10B C 0.803(2) 0.272(3) 0.5881(16) 0.15(2) Uani 1 1 d G . . . .
H10B H 0.852096 0.298426 0.601542 0.183 Uiso 1 1 calc R U . . .
C1B C 0.746(2) 0.203(3) 0.4127(16) 0.18(2) Uani 1 1 d G . . . .
H1B H 0.789158 0.215177 0.401711 0.211 Uiso 1 1 calc R U . . .
C2B C 0.679(3) 0.166(3) 0.3843(10) 0.148(19) Uani 1 1 d G . . . .
H2B H 0.676669 0.153512 0.353943 0.178 Uiso 1 1 calc R U . . .
C3B C 0.616(2) 0.148(3) 0.4004(16) 0.16(2) Uani 1 1 d G . . . .
H3B H 0.570127 0.122884 0.380972 0.196 Uiso 1 1 calc R U . . .
C4B C 0.619(2) 0.166(3) 0.4448(18) 0.126(14) Uani 1 1 d G . . . .
C5B C 0.686(3) 0.203(2) 0.4732(10) 0.131(15) Uani 1 1 d G . . . .
N1B N 0.749(2) 0.221(2) 0.4571(14) 0.155(11) Uani 1 1 d G . . . .
C9AA C 0.324(3) 0.064(4) 0.521(2) 0.20(3) Uani 1 1 d G . . . .
H9AA H 0.286544 0.056915 0.537063 0.243 Uiso 1 1 calc R U . . .
C16B C 0.395(4) 0.105(4) 0.5416(14) 0.26(4) Uani 1 1 d G . . . .
H16B H 0.405346 0.126221 0.571640 0.313 Uiso 1 1 calc R U . . .
C17B C 0.450(2) 0.115(4) 0.518(2) 0.18(2) Uani 1 1 d G . . . .
C13B C 0.434(3) 0.083(4) 0.474(2) 0.22(3) Uani 1 1 d G . . . .
C14B C 0.364(4) 0.042(4) 0.4537(14) 0.32(6) Uani 1 1 d G . . . .
H14B H 0.353172 0.020875 0.423612 0.390 Uiso 1 1 calc R U . . .
C15B C 0.309(3) 0.032(3) 0.477(2) 0.19(2) Uani 1 1 d G . . . .
H15B H 0.260457 0.004242 0.463047 0.226 Uiso 1 1 calc R U . . .
C12B C 0.577(4) 0.141(4) 0.478(3) 0.147(17) Uani 1 1 d . . . . .
C18B C 0.572(4) 0.156(4) 0.520(3) 0.155(19) Uani 1 1 d . . . . .
C21B C 0.809(4) 0.615(2) 0.4805(14) 0.21(3) Uani 1 1 d G . . . .
H21B H 0.801558 0.682450 0.475821 0.246 Uiso 1 1 calc R U . . .
C20B C 0.746(2) 0.555(4) 0.4763(14) 0.18(2) Uani 1 1 d G . . . .
H20B H 0.695470 0.581388 0.468803 0.214 Uiso 1 1 calc R U . . .
C19B C 0.756(3) 0.456(4) 0.4832(14) 0.22(3) Uani 1 1 d G . . . .
H19B H 0.712998 0.415049 0.480364 0.259 Uiso 1 1 calc R U . . .
N5B N 0.829(4) 0.417(2) 0.4942(12) 0.157(11) Uani 1 1 d G . . . .
C23B C 0.893(2) 0.477(4) 0.4984(14) 0.21(3) Uani 1 1 d G . . . .
H23B H 0.942703 0.450829 0.505962 0.251 Uiso 1 1 calc R U . . .
C22B C 0.882(3) 0.576(4) 0.4916(15) 0.20(3) Uani 1 1 d G . . . .
H22B H 0.925177 0.617169 0.494401 0.238 Uiso 1 1 calc R U . . .
C24B C 0.976(3) 0.374(3) 0.5845(19) 0.174(15) Uani 1 1 d G U . . .
H24B H 0.942987 0.425314 0.587850 0.209 Uiso 1 1 calc R U . . .
N6B N 0.951(2) 0.306(4) 0.5508(14) 0.172(11) Uani 1 1 d G U . . .
C28B C 0.999(4) 0.231(3) 0.5459(13) 0.180(12) Uani 1 1 d G U . . .
C27B C 1.072(3) 0.224(3) 0.575(2) 0.196(16) Uani 1 1 d G U . . .
H27B H 1.104847 0.172724 0.571280 0.235 Uiso 1 1 calc R U . . .
C26B C 1.097(2) 0.292(5) 0.6083(15) 0.210(17) Uani 1 1 d G U . . .
H26B H 1.146978 0.286918 0.627971 0.251 Uiso 1 1 calc R U . . .
C25B C 1.049(4) 0.367(3) 0.6132(13) 0.193(16) Uani 1 1 d G U . . .
H25B H 1.066050 0.413214 0.636256 0.232 Uiso 1 1 calc R U . . .
C34B C 0.984(4) 0.162(5) 0.513(2) 0.182(11) Uani 1 1 d . . . . .
H34B H 1.024138 0.110658 0.516406 0.219 Uiso 1 1 calc R U . . .
P1 P 0.3924(15) 0.626(2) 0.2522(8) 0.277(12) Uani 1 1 d D U . . .
F2 F 0.447(2) 0.618(3) 0.2220(12) 0.285(14) Uani 1 1 d D U . . .
F4 F 0.453(2) 0.680(4) 0.2878(12) 0.280(14) Uani 1 1 d D U . . .
F6 F 0.336(2) 0.636(3) 0.2814(12) 0.295(14) Uani 1 1 d D U . . .
F8 F 0.326(2) 0.586(4) 0.2145(11) 0.279(14) Uani 1 1 d D U . . .
F17 F 0.362(3) 0.723(3) 0.2284(15) 0.294(14) Uani 1 1 d D U . . .
F18 F 0.411(3) 0.523(3) 0.2696(14) 0.285(14) Uani 1 1 d D U . . .
P2 P 0.1039(18) -0.040(3) 0.3616(13) 0.48(2) Uani 1 1 d D U . . .
F1 F 0.159(3) -0.041(6) 0.4114(17) 0.48(3) Uani 1 1 d D U . . .
F3 F 0.179(3) -0.044(5) 0.343(2) 0.50(3) Uani 1 1 d D U . . .
F5 F 0.030(3) -0.036(5) 0.381(2) 0.48(3) Uani 1 1 d D U . . .
F7 F 0.050(3) -0.031(6) 0.3114(16) 0.49(3) Uani 1 1 d D U . . .
F10 F 0.096(4) -0.156(4) 0.358(2) 0.49(3) Uani 1 1 d D U . . .
F11 F 0.109(4) 0.076(3) 0.363(3) 0.49(3) Uani 1 1 d D U . . .
P003 P 0.896(2) 0.529(3) 0.6659(10) 0.233(9) Uani 1 1 d . . . . .
F00I F 0.885(3) 0.540(3) 0.6127(15) 0.241(12) Uani 1 1 d . . . . .
F00N F 0.890(3) 0.644(4) 0.6665(14) 0.240(12) Uani 1 1 d . . . . .
F01F F 0.808(3) 0.535(3) 0.6557(14) 0.234(12) Uani 1 1 d . . . . .
F008 F 0.887(3) 0.412(4) 0.6603(13) 0.227(12) Uani 1 1 d . . . . .
F012 F 0.902(3) 0.515(3) 0.7184(14) 0.234(12) Uani 1 1 d . . . . .
F014 F 0.986(3) 0.526(3) 0.6767(15) 0.240(12) Uani 1 1 d . . . . .
P4 P 0.765(2) 0.510(5) 0.361(2) 0.70(5) Uiso 1 1 d D U . . .
F1A F 0.755(7) 0.397(9) 0.392(5) 0.83(8) Uiso 1 1 d D U . . .
F9 F 0.659(4) 0.523(8) 0.342(4) 0.72(7) Uiso 1 1 d D U . . .
F13 F 0.760(5) 0.411(7) 0.320(3) 0.55(5) Uiso 1 1 d D U . . .
F15 F 0.871(4) 0.498(9) 0.380(4) 0.82(8) Uiso 1 1 d D U . . .
F16 F 0.769(5) 0.611(8) 0.401(3) 0.61(6) Uiso 1 1 d D U . . .
F19 F 0.774(6) 0.599(9) 0.318(4) 0.73(7) Uiso 1 1 d D U . . .
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'
F F 0.0171 0.0103 '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'
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
N5A Ru1A N8A 172.8(18) . . ?
N5A Ru1A N1A 90.8(16) . . ?
N5A Ru1A N2A 93.7(15) . . ?
N5A Ru1A N6A 91.2(18) . . ?
N5A Ru1A N7A 98.8(18) . . ?
N8A Ru1A N6A 81.8(18) . . ?
N1A Ru1A N8A 91.3(14) . . ?
N1A Ru1A N6A 93.6(16) . . ?
N1A Ru1A N7A 170.4(17) . . ?
N2A Ru1A N8A 93.4(15) . . ?
N2A Ru1A N1A 81.2(15) . . ?
N2A Ru1A N6A 173.0(14) . . ?
N2A Ru1A N7A 96.8(15) . . ?
N7A Ru1A N8A 79.4(18) . . ?
N7A Ru1A N6A 87.5(15) . . ?
C12A N3A C11A 122(6) . . ?
C18A N4A C17A 111(5) . . ?
C19A N5A Ru1A 122(3) . . ?
C19A N5A C23A 120.0 . . ?
C23A N5A Ru1A 118(3) . . ?
N5A C19A H19A 120.0 . . ?
C20A C19A N5A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
N5A C23A H23A 120.0 . . ?
C22A C23A N5A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
Ru1A N8A H8AA 111.8 . . ?
Ru1A N8A H8AB 111.8 . . ?
H8AA N8A H8AB 109.5 . . ?
C34A N8A Ru1A 100(3) . . ?
C34A N8A H8AA 111.8 . . ?
C34A N8A H8AB 111.8 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C11A 120(4) . . ?
C5A C4A C11A 120(4) . . ?
N1A C5A C4A 120.0 . . ?
C6A C5A C4A 122(4) . . ?
C6A C5A N1A 118(4) . . ?
C5A N1A Ru1A 111(2) . . ?
C1A N1A Ru1A 129(2) . . ?
C1A N1A C5A 120.0 . . ?
N1A C1A H1A 120.0 . . ?
C2A C1A N1A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
N2A C10A H10A 120.0 . . ?
N2A C10A C9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A N2A Ru1A 128(2) . . ?
C10A N2A C6A 120.0 . . ?
C6A N2A Ru1A 112(2) . . ?
C5A C6A N2A 118(4) . . ?
C5A C6A C7A 122(4) . . ?
N2A C6A C7A 120.0 . . ?
C6A C7A C18A 119(4) . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A C18A 120(4) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
N3A C11A C4A 123(6) . . ?
N3A C11A C18A 115(6) . . ?
C4A C11A C18A 122(6) . . ?
N3A C12A C13A 119(5) . . ?
N3A C12A C17A 121(5) . . ?
C13A C12A C17A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
N4A C17A C12A 124(5) . . ?
N4A C17A C16A 116(5) . . ?
C16A C17A C12A 120.0 . . ?
N4A C18A C7A 118(5) . . ?
N4A C18A C11A 126(6) . . ?
C11A C18A C7A 114(6) . . ?
C27A C28A N6A 120.0 . . ?
C27A C28A C34A 115(5) . . ?
N6A C28A C34A 124(5) . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
N6A C24A C25A 120.0 . . ?
N6A C24A H24A 120.0 . . ?
C28A N6A Ru1A 105(3) . . ?
C24A N6A Ru1A 135(3) . . ?
C24A N6A C28A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 125(4) . . ?
N7A C33A C32A 120.0 . . ?
N7A C33A C34A 115(4) . . ?
C33A N7A Ru1A 112(3) . . ?
C29A N7A Ru1A 128(3) . . ?
C29A N7A C33A 120.0 . . ?
N7A C29A H29A 120.0 . . ?
N7A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
N8A C34A H34A 115.7 . . ?
C28A C34A N8A 104(5) . . ?
C28A C34A C33A 105(4) . . ?
C28A C34A H34A 115.7 . . ?
C33A C34A N8A 98(4) . . ?
C33A C34A H34A 115.7 . . ?
N7B Ru1B N8B 81.2(16) . . ?
N7B Ru1B N1B 83.5(17) . . ?
N11B Ru1B N7B 160.8(18) . . ?
N11B Ru1B N8B 97.5(16) . . ?
N11B Ru1B N1B 77(2) . . ?
N11B Ru1B N5B 93.2(17) . . ?
N11B Ru1B N6B 98(2) . . ?
N1B Ru1B N8B 93.4(17) . . ?
N5B Ru1B N7B 91.8(15) . . ?
N5B Ru1B N8B 166(2) . . ?
N5B Ru1B N1B 98.3(19) . . ?
N5B Ru1B N6B 88(2) . . ?
N6B Ru1B N7B 101.2(16) . . ?
N6B Ru1B N8B 81(2) . . ?
N6B Ru1B N1B 172.2(16) . . ?
C13B N3B C12B 123(6) . . ?
C18B N4B C17B 116(7) . . ?
C33B N7B Ru1B 97.4(18) . . ?
C33B N7B C29B 120.0 . . ?
C29B N7B Ru1B 137.5(18) . . ?
N7B C33B C34B 128(3) . . ?
C32B C33B N7B 120.0 . . ?
C32B C33B C34B 110(3) . . ?
C33B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
N7B C29B H29B 120.0 . . ?
C30B C29B N7B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
Ru1B N8B H8BA 112.7 . . ?
Ru1B N8B H8BB 112.7 . . ?
H8BA N8B H8BB 110.2 . . ?
C34B N8B Ru1B 95(4) . . ?
C34B N8B H8BA 112.7 . . ?
C34B N8B H8BB 112.7 . . ?
C6B N11B Ru1B 116(3) . . ?
C6B N11B C10B 120.0 . . ?
C10B N11B Ru1B 124(3) . . ?
N11B C6B C7B 120.0 . . ?
N11B C6B C5B 118(4) . . ?
C7B C6B C5B 122(5) . . ?
C6B C7B C8B 120.0 . . ?
C6B C7B C18B 115(5) . . ?
C8B C7B C18B 125(5) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
N11B C10B H10B 120.0 . . ?
C9B C10B N11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C2B C1B N1B 120.0 . . ?
N1B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C12B 139(5) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C12B 100(5) . . ?
C4B C5B C6B 131(4) . . ?
C4B C5B N1B 120.0 . . ?
N1B C5B C6B 109(4) . . ?
C1B N1B Ru1B 121(3) . . ?
C5B N1B Ru1B 119(3) . . ?
C5B N1B C1B 120.0 . . ?
C16B C9AA H9AA 120.0 . . ?
C16B C9AA C15B 120.0 . . ?
C15B C9AA H9AA 120.0 . . ?
C9AA C16B H16B 120.0 . . ?
C9AA C16B C17B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
N4B C17B C16B 115(7) . . ?
N4B C17B C13B 124(7) . . ?
C13B C17B C16B 120.0 . . ?
N3B C13B C17B 116(7) . . ?
N3B C13B C14B 124(7) . . ?
C17B C13B C14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C9AA C15B H15B 120.0 . . ?
C14B C15B C9AA 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C4B C12B N3B 110(6) . . ?
C18B C12B N3B 103(6) . . ?
C18B C12B C4B 144(7) . . ?
N4B C18B C7B 117(7) . . ?
N4B C18B C12B 137(8) . . ?
C12B C18B C7B 106(7) . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C20B C19B N5B 120.0 . . ?
N5B C19B H19B 120.0 . . ?
C19B N5B Ru1B 123(4) . . ?
C19B N5B C23B 120.0 . . ?
C23B N5B Ru1B 116(4) . . ?
N5B C23B H23B 120.0 . . ?
N5B C23B C22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
N6B C24B H24B 120.0 . . ?
N6B C24B C25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B N6B Ru1B 139(4) . . ?
C24B N6B C28B 120.0 . . ?
C28B N6B Ru1B 101(4) . . ?
C27B C28B N6B 120.0 . . ?
C34B C28B N6B 127(6) . . ?
C34B C28B C27B 113(6) . . ?
C28B C27B H27B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C33B C34B H34B 114.9 . . ?
N8B C34B C33B 93(5) . . ?
N8B C34B H34B 114.9 . . ?
C28B C34B C33B 113(6) . . ?
C28B C34B N8B 104(6) . . ?
C28B C34B H34B 114.9 . . ?
F2 P1 F6 178.1(18) . . ?
F2 P1 F8 90.6(14) . . ?
F2 P1 F17 88.5(14) . . ?
F4 P1 F2 91.3(15) . . ?
F4 P1 F6 89.7(14) . . ?
F4 P1 F8 172(4) . . ?
F4 P1 F17 91(3) . . ?
F4 P1 F18 99(3) . . ?
F6 P1 F17 89.8(15) . . ?
F8 P1 F6 88.2(14) . . ?
F8 P1 F17 81(3) . . ?
F18 P1 F2 92.0(15) . . ?
F18 P1 F6 89.6(14) . . ?
F18 P1 F8 89(3) . . ?
F18 P1 F17 170(4) . . ?
F1 P2 F3 88.9(15) . . ?
F1 P2 F10 94(4) . . ?
F1 P2 F11 87(4) . . ?
F5 P2 F1 90.7(15) . . ?
F5 P2 F3 179.4(19) . . ?
F5 P2 F7 90.6(15) . . ?
F5 P2 F10 89.6(15) . . ?
F5 P2 F11 89.6(15) . . ?
F7 P2 F1 176(5) . . ?
F7 P2 F3 89.9(15) . . ?
F7 P2 F10 90(5) . . ?
F7 P2 F11 89(4) . . ?
F10 P2 F3 90.7(15) . . ?
F11 P2 F3 90.1(15) . . ?
F11 P2 F10 178(5) . . ?
F00I P003 F008 90(3) . . ?
F00N P003 F00I 86(3) . . ?
F00N P003 F008 171(4) . . ?
F00N P003 F012 96(3) . . ?
F01F P003 F00I 87(3) . . ?
F01F P003 F00N 83(3) . . ?
F01F P003 F008 88(3) . . ?
F01F P003 F012 90(3) . . ?
F01F P003 F014 178(4) . . ?
F012 P003 F00I 176(4) . . ?
F012 P003 F008 88(3) . . ?
F014 P003 F00I 94(3) . . ?
F014 P003 F00N 95(4) . . ?
F014 P003 F008 93(3) . . ?
F014 P003 F012 90(3) . . ?
F1A P4 F19 164(7) . . ?
F9 P4 F1A 90.7(13) . . ?
F9 P4 F13 89.9(13) . . ?
F9 P4 F15 179.6(18) . . ?
F9 P4 F16 89.6(13) . . ?
F9 P4 F19 89.7(13) . . ?
F13 P4 F1A 75(6) . . ?
F13 P4 F15 90.3(13) . . ?
F13 P4 F16 179(6) . . ?
F13 P4 F19 89(6) . . ?
F15 P4 F1A 89.7(13) . . ?
F15 P4 F19 90.0(13) . . ?
F16 P4 F1A 106(7) . . ?
F16 P4 F15 90.2(13) . . ?
F16 P4 F19 90(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
Ru1A N5A 2.02(3) . ?
Ru1A N8A 2.09(5) . ?
Ru1A N1A 2.06(2) . ?
Ru1A N2A 2.04(2) . ?
Ru1A N6A 2.11(3) . ?
Ru1A N7A 2.06(3) . ?
N3A C11A 1.36(6) . ?
N3A C12A 1.26(5) . ?
N4A C17A 1.38(4) . ?
N4A C18A 1.34(6) . ?
N5A C19A 1.3900 . ?
N5A C23A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
N8A H8AA 0.9100 . ?
N8A H8AB 0.9100 . ?
N8A C34A 1.63(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C2A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C11A 1.41(7) . ?
C5A N1A 1.3900 . ?
C5A C6A 1.37(3) . ?
N1A C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A N2A 1.3900 . ?
C10A C9A 1.3900 . ?
N2A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A C18A 1.54(6) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C11A C18A 1.44(7) . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C28A C27A 1.3900 . ?
C28A N6A 1.3900 . ?
C28A C34A 1.42(6) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A N6A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A C31A 1.3900 . ?
C33A N7A 1.3900 . ?
C33A C34A 1.58(6) . ?
N7A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C34A H34A 1.0000 . ?
Ru1B N7B 2.10(3) . ?
Ru1B N8B 2.22(5) . ?
Ru1B N11B 2.05(3) . ?
Ru1B N1B 2.11(3) . ?
Ru1B N5B 2.05(3) . ?
Ru1B N6B 2.08(4) . ?
N3B C13B 1.39(6) . ?
N3B C12B 1.65(7) . ?
N4B C17B 1.35(7) . ?
N4B C18B 1.33(8) . ?
N7B C33B 1.3900 . ?
N7B C29B 1.3900 . ?
C33B C32B 1.3900 . ?
C33B C34B 1.67(7) . ?
C32B H32B 0.9500 . ?
C32B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
N8B H8BA 0.9100 . ?
N8B H8BB 0.9100 . ?
N8B C34B 1.50(7) . ?
N11B C6B 1.3900 . ?
N11B C10B 1.3900 . ?
C6B C7B 1.3900 . ?
C6B C5B 1.50(4) . ?
C7B C8B 1.3900 . ?
C7B C18B 1.68(7) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.3900 . ?
C1B N1B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C12B 1.48(7) . ?
C5B N1B 1.3900 . ?
C9AA H9AA 0.9500 . ?
C9AA C16B 1.3900 . ?
C9AA C15B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.3900 . ?
C17B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.3900 . ?
C15B H15B 0.9500 . ?
C12B C18B 1.36(8) . ?
C21B H21B 0.9500 . ?
C21B C20B 1.3900 . ?
C21B C22B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B N5B 1.3900 . ?
N5B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C24B H24B 0.9500 . ?
C24B N6B 1.3900 . ?
C24B C25B 1.3900 . ?
N6B C28B 1.3900 . ?
C28B C27B 1.3900 . ?
C28B C34B 1.38(7) . ?
C27B H27B 0.9500 . ?
C27B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C34B H34B 1.0000 . ?
P1 F2 1.54(2) . ?
P1 F4 1.53(2) . ?
P1 F6 1.55(2) . ?
P1 F8 1.55(2) . ?
P1 F17 1.55(2) . ?
P1 F18 1.53(2) . ?
P2 F1 1.61(3) . ?
P2 F3 1.61(3) . ?
P2 F5 1.61(3) . ?
P2 F7 1.61(3) . ?
P2 F10 1.61(3) . ?
P2 F11 1.61(3) . ?
P003 F00I 1.62(5) . ?
P003 F00N 1.60(5) . ?
P003 F01F 1.54(5) . ?
P003 F008 1.63(5) . ?
P003 F012 1.62(4) . ?
P003 F014 1.57(5) . ?
P4 F1A 1.86(5) . ?
P4 F9 1.86(5) . ?
P4 F13 1.86(5) . ?
P4 F15 1.86(5) . ?
P4 F16 1.86(5) . ?
P4 F19 1.86(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1A N5A C19A C20A -173(2) . . . . ?
Ru1A N5A C23A C22A 173(2) . . . . ?
Ru1A N8A C34A C28A 49(4) . . . . ?
Ru1A N8A C34A C33A -59(4) . . . . ?
Ru1A N1A C1A C2A 177(3) . . . . ?
Ru1A N2A C6A C5A 6(3) . . . . ?
Ru1A N2A C6A C7A -177(2) . . . . ?
Ru1A N7A C29A C30A 178(2) . . . . ?
N3A C11A C18A N4A -8(11) . . . . ?
N3A C11A C18A C7A -174(5) . . . . ?
N3A C12A C13A C14A -176(6) . . . . ?
N3A C12A C17A N4A -8(7) . . . . ?
N3A C12A C17A C16A 175(6) . . . . ?
N5A C19A C20A C21A 0.0 . . . . ?
C19A N5A C23A C22A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A N5A 0.0 . . . . ?
C23A N5A C19A C20A 0.0 . . . . ?
C3A C4A C5A N1A 0.0 . . . . ?
C3A C4A C5A C6A -179(4) . . . . ?
C3A C4A C11A N3A -2(9) . . . . ?
C3A C4A C11A C18A 177(5) . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C4A C5A N1A Ru1A -178(2) . . . . ?
C4A C5A N1A C1A 0.0 . . . . ?
C4A C5A C6A N2A 174.3(19) . . . . ?
C4A C5A C6A C7A -3(4) . . . . ?
C4A C11A C18A N4A 173(6) . . . . ?
C4A C11A C18A C7A 8(9) . . . . ?
C5A C4A C11A N3A 177(5) . . . . ?
C5A C4A C11A C18A -4(9) . . . . ?
C5A N1A C1A C2A 0.0 . . . . ?
C5A C6A C7A C8A 177(3) . . . . ?
C5A C6A C7A C18A 7(4) . . . . ?
N1A C5A C6A N2A -5(4) . . . . ?
N1A C5A C6A C7A 177(2) . . . . ?
N1A C1A C2A C3A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C11A 179(5) . . . . ?
C10A N2A C6A C5A -178(3) . . . . ?
C10A N2A C6A C7A 0.0 . . . . ?
N2A C10A C9A C8A 0.0 . . . . ?
N2A C6A C7A C8A 0.0 . . . . ?
N2A C6A C7A C18A -170(3) . . . . ?
C6A C5A N1A Ru1A 2(3) . . . . ?
C6A C5A N1A C1A 179(4) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C6A C7A C18A N4A -176(4) . . . . ?
C6A C7A C18A C11A -9(6) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C7A C18A N4A 14(6) . . . . ?
C8A C7A C18A C11A -179(4) . . . . ?
C9A C10A N2A Ru1A 176(3) . . . . ?
C9A C10A N2A C6A 0.0 . . . . ?
C11A N3A C12A C13A -176(5) . . . . ?
C11A N3A C12A C17A 9(9) . . . . ?
C11A C4A C5A N1A -179(5) . . . . ?
C11A C4A C5A C6A 1(5) . . . . ?
C12A N3A C11A C4A 178(6) . . . . ?
C12A N3A C11A C18A -1(10) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C12A C17A N4A 176(4) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A N4A -177(4) . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C17A N4A C18A C7A 173(4) . . . . ?
C17A N4A C18A C11A 9(9) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C18A N4A C17A C12A -1(6) . . . . ?
C18A N4A C17A C16A 176(4) . . . . ?
C18A C7A C8A C9A 170(4) . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C27A C28A N6A Ru1A -177.7(18) . . . . ?
C27A C28A N6A C24A 0.0 . . . . ?
C27A C28A C34A N8A 143(3) . . . . ?
C27A C28A C34A C33A -114(4) . . . . ?
C27A C26A C25A C24A 0.0 . . . . ?
C26A C25A C24A N6A 0.0 . . . . ?
C25A C24A N6A Ru1A 177(3) . . . . ?
C25A C24A N6A C28A 0.0 . . . . ?
N6A C28A C27A C26A 0.0 . . . . ?
N6A C28A C34A N8A -33(5) . . . . ?
N6A C28A C34A C33A 70(5) . . . . ?
C32A C33A N7A Ru1A -178(2) . . . . ?
C32A C33A N7A C29A 0.0 . . . . ?
C32A C33A C34A N8A -145(3) . . . . ?
C32A C33A C34A C28A 108(5) . . . . ?
C33A C32A C31A C30A 0.0 . . . . ?
C33A N7A C29A C30A 0.0 . . . . ?
N7A C33A C34A N8A 44(4) . . . . ?
N7A C33A C34A C28A -63(5) . . . . ?
N7A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C31A C32A C33A N7A 0.0 . . . . ?
C31A C32A C33A C34A -170(4) . . . . ?
C34A C28A C27A C26A -176(4) . . . . ?
C34A C28A N6A Ru1A -2(4) . . . . ?
C34A C28A N6A C24A 176(4) . . . . ?
C34A C33A N7A Ru1A -7(3) . . . . ?
C34A C33A N7A C29A 171(3) . . . . ?
Ru1B N7B C33B C32B -159(2) . . . . ?
Ru1B N7B C33B C34B 0(4) . . . . ?
Ru1B N7B C29B C30B 148(3) . . . . ?
Ru1B N8B C34B C33B -60(4) . . . . ?
Ru1B N8B C34B C28B 54(5) . . . . ?
Ru1B N11B C6B C7B 177(2) . . . . ?
Ru1B N11B C6B C5B -7(3) . . . . ?
Ru1B N11B C10B C9B -177(2) . . . . ?
Ru1B N5B C23B C22B 177(2) . . . . ?
Ru1B N6B C28B C27B -177(2) . . . . ?
Ru1B N6B C28B C34B 7(5) . . . . ?
N3B C13B C14B C15B -173(6) . . . . ?
N3B C12B C18B N4B 1(11) . . . . ?
N3B C12B C18B C7B -179(4) . . . . ?
N4B C17B C13B N3B -12(7) . . . . ?
N4B C17B C13B C14B 174(6) . . . . ?
N7B C33B C32B C31B 0.0 . . . . ?
N7B C33B C34B N8B 47(6) . . . . ?
N7B C33B C34B C28B -60(7) . . . . ?
C33B N7B C29B C30B 0.0 . . . . ?
C33B C32B C31B C30B 0.0 . . . . ?
C32B C33B C34B N8B -152(4) . . . . ?
C32B C33B C34B C28B 102(6) . . . . ?
C32B C31B C30B C29B 0.0 . . . . ?
C31B C30B C29B N7B 0.0 . . . . ?
C29B N7B C33B C32B 0.0 . . . . ?
C29B N7B C33B C34B 159(5) . . . . ?
N11B C6B C7B C8B 0.0 . . . . ?
N11B C6B C7B C18B 177(4) . . . . ?
N11B C6B C5B C4B 179(2) . . . . ?
N11B C6B C5B N1B 8(3) . . . . ?
C6B N11B C10B C9B 0.0 . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C6B C7B C18B N4B -172(5) . . . . ?
C6B C7B C18B C12B 7(6) . . . . ?
C6B C5B N1B Ru1B -6(3) . . . . ?
C6B C5B N1B C1B 172(3) . . . . ?
C7B C6B C5B C4B -5(4) . . . . ?
C7B C6B C5B N1B -176.0(19) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C7B C18B N4B 5(8) . . . . ?
C8B C7B C18B C12B -176(4) . . . . ?
C8B C9B C10B N11B 0.0 . . . . ?
C10B N11B C6B C7B 0.0 . . . . ?
C10B N11B C6B C5B 176(3) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B N1B Ru1B 178(2) . . . . ?
C2B C1B N1B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C12B -163(5) . . . . ?
C3B C4B C5B C6B -170(4) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C4B C12B N3B -20(7) . . . . ?
C3B C4B C12B C18B -177(8) . . . . ?
C4B C5B N1B Ru1B -178(2) . . . . ?
C4B C5B N1B C1B 0.0 . . . . ?
C4B C12B C18B N4B 158(8) . . . . ?
C4B C12B C18B C7B -21(12) . . . . ?
C5B C6B C7B C8B -176(3) . . . . ?
C5B C6B C7B C18B 1(4) . . . . ?
C5B C4B C12B N3B 174(4) . . . . ?
C5B C4B C12B C18B 18(11) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C9AA C16B C17B N4B -174(6) . . . . ?
C9AA C16B C17B C13B 0.0 . . . . ?
C16B C9AA C15B C14B 0.0 . . . . ?
C16B C17B C13B N3B 174(5) . . . . ?
C16B C17B C13B C14B 0.0 . . . . ?
C17B N4B C18B C7B 180(5) . . . . ?
C17B N4B C18B C12B 1(13) . . . . ?
C17B C13B C14B C15B 0.0 . . . . ?
C13B N3B C12B C4B -175(5) . . . . ?
C13B N3B C12B C18B -9(8) . . . . ?
C13B C14B C15B C9AA 0.0 . . . . ?
C15B C9AA C16B C17B 0.0 . . . . ?
C12B N3B C13B C17B 14(8) . . . . ?
C12B N3B C13B C14B -172(4) . . . . ?
C12B C4B C5B C6B -1(4) . . . . ?
C12B C4B C5B N1B 169(3) . . . . ?
C18B N4B C17B C16B 179(5) . . . . ?
C18B N4B C17B C13B 5(9) . . . . ?
C18B C7B C8B C9B -177(4) . . . . ?
C21B C20B C19B N5B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C20B C19B N5B Ru1B -176(3) . . . . ?
C20B C19B N5B C23B 0.0 . . . . ?
C19B N5B C23B C22B 0.0 . . . . ?
N5B C23B C22B C21B 0.0 . . . . ?
C22B C21B C20B C19B 0.0 . . . . ?
C24B N6B C28B C27B 0.0 . . . . ?
C24B N6B C28B C34B -176(5) . . . . ?
N6B C24B C25B C26B 0.0 . . . . ?
N6B C28B C27B C26B 0.0 . . . . ?
N6B C28B C34B C33B 51(7) . . . . ?
N6B C28B C34B N8B -48(7) . . . . ?
C28B C27B C26B C25B 0.0 . . . . ?
C27B C28B C34B C33B -125(4) . . . . ?
C27B C28B C34B N8B 136(4) . . . . ?
C27B C26B C25B C24B 0.0 . . . . ?
C25B C24B N6B Ru1B 175(3) . . . . ?
C25B C24B N6B C28B 0.0 . . . . ?
C34B C33B C32B C31B -163(4) . . . . ?
C34B C28B C27B C26B 176(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.134 0.165 0.315 166.2 29.1 '1 CH3NO2'
2 -0.134 0.335 0.815 166.2 28.9 '1 CH3NO2'
3 0.134 0.665 0.185 166.2 28.9 '1 CH3NO2'
4 0.134 0.835 0.685 166.2 28.8 '1 CH3NO2'
