#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:24:23 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705226.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_7705226
loop_
_publ_author_name
'Zeng, L.'
'Sirbu, D.'
'Waddell, P. G.'
'Tkachenko, N. V.'
'Probert, M. R.'
'Benniston, A. C.'
_publ_section_title
;
 Hydrogen peroxide assisted photorelease of an anthraquinone-based ligand
 from
 [Ru(2,2'-bipyridine)₂(9,10-dioxo-9,10-dihydroanthracen-1-olate)]Cl
 in aqueous solution.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13243
_journal_page_last               13252
_journal_paper_doi               10.1039/d0dt02339f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H23 N4 O3 Ru, F6 P'
_chemical_formula_sum            'C34 H23 F6 N4 O3 P Ru'
_chemical_formula_weight         781.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-13
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.261(5)
_cell_angle_beta                 96.918(5)
_cell_angle_gamma                96.300(5)
_cell_formula_units_Z            2
_cell_length_a                   7.610(2)
_cell_length_b                   13.099(4)
_cell_length_c                   19.064(6)
_cell_measurement_reflns_used    4090
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.502
_cell_measurement_theta_min      1.551
_cell_volume                     1832.8(9)
_computing_data_collection       'GDA 8.44; generic data acquisition software'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Dectris Pilatus 2M'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'φ and ω rotation with 0.1 degree frames'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16741
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.502
_diffrn_reflns_theta_min         1.551
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1042P)²+0.7250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5356
_reflns_number_total             7290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02339f2.cif
_cod_data_source_block           acb180014
_cod_depositor_comments          'Adding full bibliography for 7705226.cif.'
_cod_original_cell_volume        1832.9(10)
_cod_database_code               7705226
_shelx_shelxl_version_number     2014/7
_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   0.996
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. 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
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Ru1 Ru 0.59784(6) 0.73182(4) 0.25713(2) 0.0467(2) Uani 1 1 d . U . . .
P1 P 0.8304(3) 0.15857(15) 0.10166(11) 0.0722(5) Uani 1 1 d . U . . .
F1 F 0.8980(13) 0.2471(5) 0.1704(3) 0.149(3) Uani 1 1 d . U . . .
F2 F 0.6325(11) 0.1865(6) 0.1010(4) 0.141(2) Uani 1 1 d . U . . .
F3 F 0.8712(10) 0.2392(4) 0.0515(3) 0.123(2) Uani 1 1 d . U . . .
F4 F 0.7637(8) 0.0707(4) 0.0328(2) 0.0979(15) Uani 1 1 d . U . . .
F5 F 1.0290(8) 0.1317(5) 0.1006(4) 0.1178(18) Uani 1 1 d . U . . .
F6 F 0.7987(7) 0.0769(4) 0.1521(2) 0.0847(13) Uani 1 1 d . U . . .
O1 O 0.7362(5) 0.8755(3) 0.30559(19) 0.0427(8) Uani 1 1 d . U . . .
O2 O 0.5165(5) 0.7197(3) 0.3543(2) 0.0513(9) Uani 1 1 d . U . . .
O3 O 0.8516(6) 1.1073(3) 0.5777(2) 0.0613(11) Uani 1 1 d . U . . .
N1 N 0.4692(7) 0.5849(4) 0.2099(3) 0.0591(12) Uani 1 1 d . U . . .
N2 N 0.7910(7) 0.6414(4) 0.2806(3) 0.0531(11) Uani 1 1 d . U . . .
N3 N 0.6642(7) 0.7545(4) 0.1603(3) 0.0546(12) Uani 1 1 d . U . . .
N4 N 0.4024(6) 0.8159(4) 0.2268(3) 0.0496(11) Uani 1 1 d . U . . .
C1 C 0.7407(7) 0.9278(4) 0.3703(3) 0.0433(11) Uani 1 1 d . U . . .
C2 C 0.5659(7) 0.7853(5) 0.4158(3) 0.0475(12) Uani 1 1 d . U . . .
C3 C 0.5055(9) 0.7528(6) 0.4773(3) 0.0601(15) Uani 1 1 d . U . . .
H3 H 0.4368 0.6857 0.4710 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5443(9) 0.8155(6) 0.5443(4) 0.0622(16) Uani 1 1 d . U . . .
H4 H 0.5022 0.7917 0.5840 0.075 Uiso 1 1 calc R . . . .
C5 C 0.6445(8) 0.9139(5) 0.5556(3) 0.0517(13) Uani 1 1 d . U . . .
H5 H 0.6704 0.9566 0.6030 0.062 Uiso 1 1 calc R . . . .
C6 C 0.8095(8) 1.0561(5) 0.5147(3) 0.0490(12) Uani 1 1 d . U . . .
C7 C 0.9450(9) 1.2055(5) 0.4648(3) 0.0574(15) Uani 1 1 d . U . . .
H7 H 0.9726 1.2476 0.5124 0.069 Uiso 1 1 calc R . . . .
C8 C 0.9850(10) 1.2464(5) 0.4074(4) 0.0622(16) Uani 1 1 d . U . . .
H8 H 1.0413 1.3169 0.4150 0.075 Uiso 1 1 calc R . . . .
C9 C 0.9441(10) 1.1858(5) 0.3377(4) 0.0636(17) Uani 1 1 d . U . . .
H9 H 0.9715 1.2157 0.2980 0.076 Uiso 1 1 calc R . . . .
C10 C 0.8639(9) 1.0826(5) 0.3250(3) 0.0548(14) Uani 1 1 d . U . . .
H10 H 0.8363 1.0418 0.2771 0.066 Uiso 1 1 calc R . . . .
C11 C 0.6695(7) 0.8868(4) 0.4267(3) 0.0445(11) Uani 1 1 d . U . . .
C12 C 0.7062(8) 0.9502(5) 0.4994(3) 0.0464(12) Uani 1 1 d . U . . .
C13 C 0.8627(7) 1.1008(4) 0.4537(3) 0.0442(12) Uani 1 1 d . U . . .
C14 C 0.8245(7) 1.0392(4) 0.3829(3) 0.0440(11) Uani 1 1 d . U . . .
C15 C 0.5671(11) 0.5050(6) 0.2153(4) 0.0750(19) Uani 1 1 d . U . . .
C16 C 0.4868(15) 0.4040(7) 0.1825(7) 0.120(4) Uani 1 1 d . U . . .
H16 H 0.5554 0.3480 0.1843 0.144 Uiso 1 1 calc R . . . .
C17 C 0.3197(16) 0.3808(9) 0.1485(7) 0.127(4) Uani 1 1 d . U . . .
H17 H 0.2701 0.3103 0.1270 0.153 Uiso 1 1 calc R . . . .
C18 C 0.2248(13) 0.4588(7) 0.1455(5) 0.095(3) Uani 1 1 d . U . . .
H18 H 0.1040 0.4444 0.1228 0.114 Uiso 1 1 calc R . . . .
C19 C 0.3003(10) 0.5610(7) 0.1752(4) 0.076(2) Uani 1 1 d . U . . .
H19 H 0.2311 0.6163 0.1710 0.092 Uiso 1 1 calc R . . . .
C20 C 0.7475(10) 0.5358(5) 0.2548(4) 0.0670(16) Uani 1 1 d . U . . .
C21 C 0.8706(13) 0.4670(6) 0.2667(5) 0.088(2) Uani 1 1 d . U . . .
H21 H 0.8397 0.3937 0.2479 0.105 Uiso 1 1 calc R . . . .
C22 C 1.0332(13) 0.5051(7) 0.3048(6) 0.090(2) Uani 1 1 d . U . . .
H22 H 1.1171 0.4585 0.3129 0.108 Uiso 1 1 calc R . . . .
C23 C 1.0785(11) 0.6117(6) 0.3320(5) 0.0740(19) Uani 1 1 d . U . . .
H23 H 1.1932 0.6393 0.3586 0.089 Uiso 1 1 calc R . . . .
C24 C 0.9541(8) 0.6768(5) 0.3199(3) 0.0537(14) Uani 1 1 d . U . . .
H24 H 0.9836 0.7499 0.3400 0.064 Uiso 1 1 calc R . . . .
C25 C 0.5649(9) 0.8183(5) 0.1274(3) 0.0595(14) Uani 1 1 d . U . . .
C26 C 0.6056(12) 0.8450(6) 0.0658(4) 0.0730(18) Uani 1 1 d . U . . .
H26 H 0.5332 0.8877 0.0434 0.088 Uiso 1 1 calc R . . . .
C27 C 0.7483(12) 0.8122(6) 0.0346(4) 0.0765(19) Uani 1 1 d . U . . .
H27 H 0.7806 0.8351 -0.0069 0.092 Uiso 1 1 calc R . . . .
C28 C 0.8425(11) 0.7453(6) 0.0654(4) 0.0745(18) Uani 1 1 d . U . . .
H28 H 0.9378 0.7177 0.0435 0.089 Uiso 1 1 calc R . . . .
C29 C 0.7997(9) 0.7174(6) 0.1285(4) 0.0656(17) Uani 1 1 d . U . . .
H29 H 0.8672 0.6713 0.1496 0.079 Uiso 1 1 calc R . . . .
C30 C 0.4130(9) 0.8522(5) 0.1649(4) 0.0596(15) Uani 1 1 d . U . . .
C31 C 0.2907(12) 0.9126(7) 0.1405(5) 0.082(2) Uani 1 1 d . U . . .
H31 H 0.2996 0.9370 0.0971 0.098 Uiso 1 1 calc R . . . .
C32 C 0.1526(12) 0.9374(7) 0.1812(4) 0.081(2) Uani 1 1 d . U . . .
H32 H 0.0652 0.9773 0.1648 0.097 Uiso 1 1 calc R . . . .
C33 C 0.1454(10) 0.9037(6) 0.2444(4) 0.0677(17) Uani 1 1 d . U . . .
H33 H 0.0532 0.9198 0.2724 0.081 Uiso 1 1 calc R . . . .
C34 C 0.2729(8) 0.8462(5) 0.2667(4) 0.0556(14) Uani 1 1 d . U . . .
H34 H 0.2709 0.8266 0.3120 0.067 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O1 Ru1 O2 88.79(15) . . ?
O1 Ru1 N1 177.42(18) . . ?
O1 Ru1 N2 98.36(18) . . ?
O1 Ru1 N3 89.31(17) . . ?
O1 Ru1 N4 84.41(17) . . ?
N1 Ru1 O2 91.15(19) . . ?
N1 Ru1 N2 79.1(2) . . ?
N2 Ru1 O2 87.29(18) . . ?
N3 Ru1 O2 174.72(18) . . ?
N3 Ru1 N1 91.0(2) . . ?
N3 Ru1 N2 97.9(2) . . ?
N3 Ru1 N4 79.4(2) . . ?
N4 Ru1 O2 95.55(18) . . ?
N4 Ru1 N1 98.2(2) . . ?
N4 Ru1 N2 176.09(19) . . ?
F1 P1 F2 91.1(4) . . ?
F1 P1 F3 90.3(4) . . ?
F1 P1 F5 89.4(4) . . ?
F1 P1 F6 89.5(3) . . ?
F2 P1 F5 178.6(3) . . ?
F2 P1 F6 92.4(3) . . ?
F3 P1 F2 90.2(4) . . ?
F3 P1 F5 88.5(3) . . ?
F3 P1 F6 177.4(4) . . ?
F4 P1 F1 179.6(4) . . ?
F4 P1 F2 89.0(4) . . ?
F4 P1 F3 89.4(3) . . ?
F4 P1 F5 90.5(3) . . ?
F4 P1 F6 90.8(3) . . ?
F6 P1 F5 88.9(3) . . ?
C1 O1 Ru1 128.9(3) . . ?
C2 O2 Ru1 126.9(4) . . ?
C15 N1 Ru1 115.2(5) . . ?
C19 N1 Ru1 126.3(5) . . ?
C19 N1 C15 118.5(6) . . ?
C20 N2 Ru1 116.0(5) . . ?
C24 N2 Ru1 126.0(4) . . ?
C24 N2 C20 118.0(6) . . ?
C25 N3 Ru1 115.6(4) . . ?
C29 N3 Ru1 126.0(5) . . ?
C29 N3 C25 118.2(6) . . ?
C30 N4 Ru1 116.9(4) . . ?
C30 N4 C34 117.8(6) . . ?
C34 N4 Ru1 125.0(4) . . ?
O1 C1 C11 124.7(5) . . ?
O1 C1 C14 114.3(5) . . ?
C11 C1 C14 121.0(5) . . ?
O2 C2 C3 115.8(5) . . ?
O2 C2 C11 125.9(5) . . ?
C3 C2 C11 118.2(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.6 . . ?
C12 C5 C4 120.7(6) . . ?
C12 C5 H5 119.6 . . ?
O3 C6 C12 120.8(5) . . ?
O3 C6 C13 120.2(5) . . ?
C12 C6 C13 119.0(5) . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C13 119.9(6) . . ?
C13 C7 H7 120.1 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.3 . . ?
C14 C10 C9 119.3(6) . . ?
C14 C10 H10 120.3 . . ?
C1 C11 C2 123.8(5) . . ?
C1 C11 C12 118.5(5) . . ?
C2 C11 C12 117.7(5) . . ?
C5 C12 C6 118.2(5) . . ?
C5 C12 C11 120.9(5) . . ?
C11 C12 C6 121.0(5) . . ?
C7 C13 C6 121.0(5) . . ?
C14 C13 C6 119.6(5) . . ?
C14 C13 C7 119.3(5) . . ?
C10 C14 C1 120.0(5) . . ?
C10 C14 C13 120.0(5) . . ?
C13 C14 C1 120.0(5) . . ?
N1 C15 C16 117.2(8) . . ?
N1 C15 C20 115.8(6) . . ?
C16 C15 C20 127.0(8) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 C15 124.0(10) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.0(9) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(9) . . ?
C19 C18 H18 119.8 . . ?
N1 C19 C18 121.9(8) . . ?
N1 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
N2 C20 C15 114.0(6) . . ?
N2 C20 C21 120.7(7) . . ?
C21 C20 C15 125.3(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.5(8) . . ?
C24 C23 H23 120.7 . . ?
N2 C24 C23 122.8(6) . . ?
N2 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N3 C25 C30 114.5(6) . . ?
C26 C25 N3 120.7(7) . . ?
C26 C25 C30 124.8(7) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(8) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 121.2 . . ?
C28 C27 C26 117.7(7) . . ?
C28 C27 H27 121.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(7) . . ?
C29 C28 H28 119.8 . . ?
N3 C29 C28 121.1(7) . . ?
N3 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
N4 C30 C25 113.3(6) . . ?
N4 C30 C31 121.7(6) . . ?
C31 C30 C25 125.0(6) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(7) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(7) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(7) . . ?
C34 C33 H33 120.4 . . ?
N4 C34 C33 122.9(6) . . ?
N4 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
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 O1 2.038(4) . ?
Ru1 O2 2.052(4) . ?
Ru1 N1 2.043(5) . ?
Ru1 N2 2.048(5) . ?
Ru1 N3 2.038(5) . ?
Ru1 N4 2.040(5) . ?
P1 F1 1.563(7) . ?
P1 F2 1.587(7) . ?
P1 F3 1.587(5) . ?
P1 F4 1.558(5) . ?
P1 F5 1.590(6) . ?
P1 F6 1.590(5) . ?
O1 C1 1.283(6) . ?
O2 C2 1.298(7) . ?
O3 C6 1.241(7) . ?
N1 C15 1.363(9) . ?
N1 C19 1.347(9) . ?
N2 C20 1.363(8) . ?
N2 C24 1.354(8) . ?
N3 C25 1.375(9) . ?
N3 C29 1.347(8) . ?
N4 C30 1.362(8) . ?
N4 C34 1.363(7) . ?
C1 C11 1.428(8) . ?
C1 C14 1.489(8) . ?
C2 C3 1.430(8) . ?
C2 C11 1.434(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.356(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(9) . ?
C5 H5 0.9500 . ?
C5 C12 1.366(8) . ?
C6 C12 1.475(8) . ?
C6 C13 1.480(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(9) . ?
C7 C13 1.409(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(9) . ?
C10 H10 0.9500 . ?
C10 C14 1.384(8) . ?
C11 C12 1.448(8) . ?
C13 C14 1.409(8) . ?
C15 C16 1.386(11) . ?
C15 C20 1.457(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.331(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.319(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.347(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.350(10) . ?
C25 C30 1.495(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.408(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(9) . ?
C34 H34 0.9500 . ?
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 -0.129 0.500 0.500 314.9 39.7 ?
2 -0.580 0.500 0.000 127.7 27.3 ?
