#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:51:27 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304914 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/97/7719770.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_7719770
loop_
_publ_author_name
'Teixeira, Ricardo G.'
'Stenico, Lívia'
'Fontrodona, Xavier'
'Romero, Isabel'
'Starosta, Radosław'
'Moreno, Maria João'
'Tomaz, Ana Isabel'
'Gomes-da-Silva, Lígia C'
'Valente, Andreia'
_publ_section_title
;
 Lysosome-targeted Ru(II)-cyclopentadienyl organometallic anticancer
 complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              594
_journal_page_last               610
_journal_paper_doi               10.1039/d5dt01975c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '4(C40 H35 N7 O3 P Ru), 4(F6 P), H2 O'
_chemical_formula_sum            'C160 H142 F24 N28 O13 P8 Ru4'
_chemical_formula_weight         3773.05
_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   mixed
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.267(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.1160(10)
_cell_length_b                   13.1312(8)
_cell_length_c                   16.5005(11)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.3426
_cell_measurement_theta_min      2.5884
_cell_volume                     3884.4(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42107
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.20
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0481
_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)+(0.0036P)²+8.6479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6595
_reflns_number_total             8902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01975c2.cif
_cod_data_source_block           RT370
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719770--7719772.cif.
;
_cod_database_code               7719770
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1W 0.7471(9) 1.2792(13) 0.5070(11) 0.072(4) Uiso d . P G 0.25 . .
H H1WA 0.774139 1.281994 0.467588 0.107000 Uiso d U P G 0.25 . .
H H1WB 0.773778 1.244049 0.545251 0.107000 Uiso d U P G 0.25 . .
Ru Ru1 0.71454(2) 0.68503(2) 0.38587(2) 0.01465(7) Uani d . . . 1 . .
P P21 0.78856(4) 0.66547(6) 0.51107(5) 0.01440(18) Uani d . . . 1 . .
O O44 0.46580(14) 0.5266(2) 0.85636(16) 0.0311(6) Uani d . . . 1 . .
O O51 0.49431(15) 0.2757(2) 1.00852(17) 0.0365(7) Uani d . . . 1 . .
O O52 0.55221(15) 0.1409(2) 0.97345(16) 0.0309(6) Uani d . . . 1 . .
N N7 0.80815(14) 0.7424(2) 0.33947(16) 0.0153(6) Uani d . . . 1 . .
N N18 0.70800(14) 0.8404(2) 0.41091(16) 0.0155(6) Uani d . . . 1 . .
N N35 0.68635(15) 0.5762(2) 0.60171(16) 0.0171(6) Uani d . . . 1 . .
N N38 0.60432(15) 0.4291(2) 0.67975(18) 0.0212(6) Uani d . . . 1 . .
N N43 0.50496(16) 0.5205(2) 0.79179(19) 0.0253(7) Uani d . . . 1 . .
N N45 0.47208(16) 0.4396(2) 0.90482(19) 0.0272(7) Uani d . . . 1 . .
N N50 0.53041(16) 0.2301(3) 0.96117(19) 0.0254(7) Uani d . . . 1 . .
C C2 0.60674(18) 0.6156(3) 0.3973(2) 0.0254(8) Uani d U . . 1 . .
H H2 0.577009 0.625930 0.443225 0.030000 Uiso calc U . R 1 . .
C C3 0.66063(19) 0.5373(3) 0.3918(2) 0.0225(8) Uani d . . . 1 . .
H H3 0.675493 0.483433 0.433833 0.027000 Uiso calc U . R 1 . .
C C4 0.68650(19) 0.5454(3) 0.3150(2) 0.0238(8) Uani d . . . 1 . .
H H4 0.722613 0.498559 0.293425 0.029000 Uiso calc U . R 1 . .
C C5 0.64857(19) 0.6294(3) 0.2722(2) 0.0254(8) Uani d . . . 1 . .
H H5 0.653711 0.652056 0.215453 0.030000 Uiso calc U . R 1 . .
C C6 0.59986(18) 0.6717(3) 0.3230(2) 0.0282(9) Uani d . . . 1 . .
H H6 0.564765 0.729724 0.308004 0.034000 Uiso calc U . R 1 . .
C C8 0.85892(17) 0.6908(3) 0.30575(19) 0.0197(7) Uani d . . . 1 . .
H H8 0.853329 0.619183 0.299483 0.024000 Uiso calc U . R 1 . .
C C9 0.92069(19) 0.7383(3) 0.2790(2) 0.0229(8) Uani d . . . 1 . .
H H9 0.955806 0.699072 0.254763 0.027000 Uiso calc U . R 1 . .
C C10 0.92994(18) 0.8414(3) 0.2879(2) 0.0224(8) Uani d . . . 1 . .
H H10 0.972224 0.873787 0.271395 0.027000 Uiso calc U . R 1 . .
C C11 0.87654(18) 0.8988(3) 0.3217(2) 0.0198(7) Uani d . . . 1 . .
C C12 0.87922(19) 1.0076(3) 0.3321(2) 0.0237(8) Uani d . . . 1 . .
H H12 0.918310 1.044963 0.313216 0.028000 Uiso calc U . R 1 . .
C C13 0.8275(2) 1.0578(3) 0.3679(2) 0.0245(8) Uani d . . . 1 . .
H H13 0.830836 1.129730 0.373606 0.029000 Uiso calc U . R 1 . .
C C14 0.76782(18) 1.0048(3) 0.3975(2) 0.0193(7) Uani d . . . 1 . .
C C15 0.7142(2) 1.0502(3) 0.4387(2) 0.0262(8) Uani d . . . 1 . .
H H15 0.715426 1.121583 0.448245 0.031000 Uiso calc U . R 1 . .
C C16 0.65995(19) 0.9918(3) 0.4651(2) 0.0244(8) Uani d . . . 1 . .
H H16 0.623807 1.022357 0.493764 0.029000 Uiso calc U . R 1 . .
C C17 0.65768(18) 0.8869(3) 0.4500(2) 0.0204(7) Uani d . . . 1 . .
H H17 0.619191 0.847488 0.468028 0.024000 Uiso calc U . R 1 . .
C C19 0.76248(17) 0.8987(2) 0.38521(19) 0.0158(7) Uani d . . . 1 . .
C C20 0.81687(17) 0.8457(2) 0.34720(19) 0.0153(7) Uani d . . . 1 . .
C C22 0.84943(18) 0.7740(3) 0.5417(2) 0.0182(7) Uani d . . . 1 . .
C C23 0.8226(2) 0.8599(3) 0.5769(2) 0.0231(8) Uani d . . . 1 . .
H H23 0.773369 0.859724 0.590321 0.028000 Uiso calc U . R 1 . .
C C24 0.8668(2) 0.9463(3) 0.5928(2) 0.0300(9) Uani d . . . 1 . .
H H24 0.847779 1.004952 0.616420 0.036000 Uiso calc U . R 1 . .
C C25 0.9386(2) 0.9460(3) 0.5740(3) 0.0360(10) Uani d . . . 1 . .
H H25 0.969093 1.004774 0.584661 0.043000 Uiso calc U . R 1 . .
C C26 0.9664(2) 0.8611(3) 0.5398(3) 0.0375(10) Uani d . . . 1 . .
H H26 1.015943 0.861375 0.527194 0.045000 Uiso calc U . R 1 . .
C C27 0.92217(19) 0.7753(3) 0.5237(2) 0.0281(8) Uani d . . . 1 . .
H H27 0.941655 0.716829 0.500289 0.034000 Uiso calc U . R 1 . .
C C28 0.85243(18) 0.5579(2) 0.5265(2) 0.0168(7) Uani d . . . 1 . .
C C29 0.90382(19) 0.5520(3) 0.5981(2) 0.0249(8) Uani d . . . 1 . .
H H29 0.909085 0.607754 0.635168 0.030000 Uiso calc U . R 1 . .
C C30 0.9469(2) 0.4662(3) 0.6156(2) 0.0317(9) Uani d . . . 1 . .
H H30 0.981871 0.463204 0.664316 0.038000 Uiso calc U . R 1 . .
C C31 0.9392(2) 0.3844(3) 0.5623(2) 0.0359(10) Uani d . . . 1 . .
H H31 0.966736 0.323701 0.575848 0.043000 Uiso calc U . R 1 . .
C C32 0.8918(3) 0.3912(3) 0.4896(3) 0.0416(11) Uani d . . . 1 . .
H H32 0.888659 0.336532 0.451536 0.050000 Uiso calc U . R 1 . .
C C33 0.8482(2) 0.4779(3) 0.4715(2) 0.0264(8) Uani d . . . 1 . .
H H33 0.815442 0.482082 0.421209 0.032000 Uiso calc U . R 1 . .
C C34 0.73816(18) 0.6606(2) 0.6013(2) 0.0185(7) Uani d . . . 1 . .
H H34A 0.775348 0.656596 0.651443 0.022000 Uiso calc U . R 1 . .
H H34B 0.710237 0.725095 0.603861 0.022000 Uiso calc U . R 1 . .
C C36 0.72229(18) 0.4852(2) 0.6415(2) 0.0190(7) Uani d . . . 1 . .
H H36A 0.742282 0.501343 0.699108 0.023000 Uiso calc U . R 1 . .
H H36B 0.764615 0.464837 0.613231 0.023000 Uiso calc U . R 1 . .
C C37 0.66770(18) 0.3976(3) 0.6394(2) 0.0209(7) Uani d . . . 1 . .
H H37A 0.649957 0.378103 0.581995 0.025000 Uiso calc U . R 1 . .
H H37B 0.692586 0.337905 0.668031 0.025000 Uiso calc U . R 1 . .
C C39 0.56804(18) 0.5195(3) 0.6396(2) 0.0228(8) Uani d . . . 1 . .
H H39A 0.525294 0.539821 0.667198 0.027000 Uiso calc U . R 1 . .
H H39B 0.548961 0.503804 0.581655 0.027000 Uiso calc U . R 1 . .
C C40 0.62396(18) 0.6060(3) 0.6438(2) 0.0199(7) Uani d . . . 1 . .
H H40A 0.599575 0.667585 0.617589 0.024000 Uiso calc U . R 1 . .
H H40B 0.642497 0.622375 0.701711 0.024000 Uiso calc U . R 1 . .
C C41 0.58552(18) 0.3832(3) 0.7459(2) 0.0187(7) Uani d . . . 1 . .
C C42 0.53650(18) 0.4294(3) 0.7978(2) 0.0195(7) Uani d . . . 1 . .
C C46 0.51681(18) 0.3800(3) 0.8689(2) 0.0208(7) Uani d . . . 1 . .
C C47 0.54584(18) 0.2813(3) 0.8903(2) 0.0202(7) Uani d . . . 1 . .
C C48 0.59224(19) 0.2385(3) 0.8403(2) 0.0236(8) Uani d . . . 1 . .
H H48 0.611666 0.172457 0.853585 0.028000 Uiso calc U . R 1 . .
C C49 0.61207(19) 0.2860(3) 0.7720(2) 0.0226(8) Uani d . . . 1 . .
H H49 0.645019 0.251733 0.741331 0.027000 Uiso calc U . R 1 . .
P P1S 0.84368(5) 0.18420(8) 0.74235(6) 0.0243(2) Uani d . . . 1 . .
F F2S 0.89220(11) 0.17292(16) 0.66941(13) 0.0305(5) Uani d . . . 1 . .
F F3S 0.82030(13) 0.29638(16) 0.71268(15) 0.0412(6) Uani d . . . 1 . .
F F4S 0.79455(13) 0.19475(19) 0.81586(15) 0.0414(6) Uani d . . . 1 . .
F F5S 0.86679(14) 0.07154(16) 0.77256(14) 0.0404(6) Uani d . . . 1 . .
F F6S 0.77251(12) 0.13913(19) 0.68463(15) 0.0438(6) Uani d . . . 1 . .
F F7S 0.91405(12) 0.22909(18) 0.80085(14) 0.0353(5) Uani d . . . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1WA O1W H1WB . . 104.500000 ?
N18 Ru1 N7 . . 78.06(10) ?
N18 Ru1 C3 . . 145.27(12) ?
N7 Ru1 C3 . . 136.61(12) ?
N18 Ru1 C2 . . 108.27(12) ?
N7 Ru1 C2 . . 163.61(12) ?
C3 Ru1 C2 . . 38.20(13) ?
N18 Ru1 C6 . . 95.44(12) ?
N7 Ru1 C6 . . 128.06(13) ?
C3 Ru1 C6 . . 63.27(14) ?
C2 Ru1 C6 . . 37.88(14) ?
N18 Ru1 C4 . . 155.00(12) ?
N7 Ru1 C4 . . 104.07(12) ?
C3 Ru1 C4 . . 37.77(13) ?
C2 Ru1 C4 . . 63.67(13) ?
C6 Ru1 C4 . . 63.26(13) ?
N18 Ru1 C5 . . 116.98(12) ?
N7 Ru1 C5 . . 100.19(12) ?
C3 Ru1 C5 . . 63.30(14) ?
C2 Ru1 C5 . . 63.42(14) ?
C6 Ru1 C5 . . 37.58(14) ?
C4 Ru1 C5 . . 38.05(13) ?
N18 Ru1 P21 . . 88.50(7) ?
N7 Ru1 P21 . . 88.32(7) ?
C3 Ru1 P21 . . 93.85(10) ?
C2 Ru1 P21 . . 106.68(10) ?
C6 Ru1 P21 . . 143.47(11) ?
C4 Ru1 P21 . . 116.33(10) ?
C5 Ru1 P21 . . 154.22(10) ?
C28 P21 C22 . . 102.74(15) ?
C28 P21 C34 . . 103.73(15) ?
C22 P21 C34 . . 98.69(15) ?
C28 P21 Ru1 . . 119.13(11) ?
C22 P21 Ru1 . . 114.23(11) ?
C34 P21 Ru1 . . 115.60(11) ?
N43 O44 N45 . . 113.1(3) ?
C8 N7 C20 . . 117.9(3) ?
C8 N7 Ru1 . . 127.9(2) ?
C20 N7 Ru1 . . 114.2(2) ?
C17 N18 C19 . . 117.9(3) ?
C17 N18 Ru1 . . 127.1(2) ?
C19 N18 Ru1 . . 115.0(2) ?
C34 N35 C40 . . 110.0(3) ?
C34 N35 C36 . . 112.2(3) ?
C40 N35 C36 . . 109.2(3) ?
C41 N38 C37 . . 123.5(3) ?
C41 N38 C39 . . 125.8(3) ?
C37 N38 C39 . . 110.6(3) ?
C42 N43 O44 . . 105.2(3) ?
C46 N45 O44 . . 103.5(3) ?
O51 N50 O52 . . 122.3(3) ?
O51 N50 C47 . . 118.4(3) ?
O52 N50 C47 . . 119.2(3) ?
C6 C2 C3 . . 107.1(3) ?
C6 C2 Ru1 . . 71.21(19) ?
C3 C2 Ru1 . . 70.62(18) ?
C6 C2 H2 . . 126.400000 ?
C3 C2 H2 . . 126.400000 ?
Ru1 C2 H2 . . 126.400000 ?
C4 C3 C2 . . 108.7(3) ?
C4 C3 Ru1 . . 71.65(19) ?
C2 C3 Ru1 . . 71.18(19) ?
C4 C3 H3 . . 125.600000 ?
C2 C3 H3 . . 125.600000 ?
Ru1 C3 H3 . . 125.600000 ?
C3 C4 C5 . . 107.6(3) ?
C3 C4 Ru1 . . 70.57(19) ?
C5 C4 Ru1 . . 71.1(2) ?
C3 C4 H4 . . 126.200000 ?
C5 C4 H4 . . 126.200000 ?
Ru1 C4 H4 . . 126.200000 ?
C6 C5 C4 . . 107.9(3) ?
C6 C5 Ru1 . . 70.97(19) ?
C4 C5 Ru1 . . 70.84(19) ?
C6 C5 H5 . . 126.000000 ?
C4 C5 H5 . . 126.000000 ?
Ru1 C5 H5 . . 126.000000 ?
C5 C6 C2 . . 108.8(3) ?
C5 C6 Ru1 . . 71.45(19) ?
C2 C6 Ru1 . . 70.91(18) ?
C5 C6 H6 . . 125.600000 ?
C2 C6 H6 . . 125.600000 ?
Ru1 C6 H6 . . 125.600000 ?
N7 C8 C9 . . 122.4(3) ?
N7 C8 H8 . . 118.800000 ?
C9 C8 H8 . . 118.800000 ?
C10 C9 C8 . . 119.7(3) ?
C10 C9 H9 . . 120.200000 ?
C8 C9 H9 . . 120.200000 ?
C9 C10 C11 . . 119.6(3) ?
C9 C10 H10 . . 120.200000 ?
C11 C10 H10 . . 120.200000 ?
C20 C11 C10 . . 117.2(3) ?
C20 C11 C12 . . 118.2(3) ?
C10 C11 C12 . . 124.6(3) ?
C13 C12 C11 . . 121.6(3) ?
C13 C12 H12 . . 119.200000 ?
C11 C12 H12 . . 119.200000 ?
C12 C13 C14 . . 121.2(3) ?
C12 C13 H13 . . 119.400000 ?
C14 C13 H13 . . 119.400000 ?
C15 C14 C19 . . 117.0(3) ?
C15 C14 C13 . . 124.8(3) ?
C19 C14 C13 . . 118.2(3) ?
C16 C15 C14 . . 119.8(3) ?
C16 C15 H15 . . 120.100000 ?
C14 C15 H15 . . 120.100000 ?
C15 C16 C17 . . 120.0(3) ?
C15 C16 H16 . . 120.000000 ?
C17 C16 H16 . . 120.000000 ?
N18 C17 C16 . . 122.1(3) ?
N18 C17 H17 . . 119.000000 ?
C16 C17 H17 . . 119.000000 ?
N18 C19 C14 . . 123.2(3) ?
N18 C19 C20 . . 116.2(3) ?
C14 C19 C20 . . 120.6(3) ?
N7 C20 C11 . . 123.3(3) ?
N7 C20 C19 . . 116.6(3) ?
C11 C20 C19 . . 120.2(3) ?
C23 C22 C27 . . 118.6(3) ?
C23 C22 P21 . . 121.1(3) ?
C27 C22 P21 . . 120.1(3) ?
C22 C23 C24 . . 121.0(3) ?
C22 C23 H23 . . 119.500000 ?
C24 C23 H23 . . 119.500000 ?
C25 C24 C23 . . 119.4(4) ?
C25 C24 H24 . . 120.300000 ?
C23 C24 H24 . . 120.300000 ?
C26 C25 C24 . . 120.4(4) ?
C26 C25 H25 . . 119.800000 ?
C24 C25 H25 . . 119.800000 ?
C25 C26 C27 . . 120.1(4) ?
C25 C26 H26 . . 119.900000 ?
C27 C26 H26 . . 119.900000 ?
C26 C27 C22 . . 120.5(4) ?
C26 C27 H27 . . 119.700000 ?
C22 C27 H27 . . 119.700000 ?
C33 C28 C29 . . 118.7(3) ?
C33 C28 P21 . . 121.6(3) ?
C29 C28 P21 . . 119.6(3) ?
C30 C29 C28 . . 120.7(3) ?
C30 C29 H29 . . 119.600000 ?
C28 C29 H29 . . 119.600000 ?
C29 C30 C31 . . 120.0(4) ?
C29 C30 H30 . . 120.000000 ?
C31 C30 H30 . . 120.000000 ?
C32 C31 C30 . . 119.9(4) ?
C32 C31 H31 . . 120.100000 ?
C30 C31 H31 . . 120.100000 ?
C31 C32 C33 . . 120.2(4) ?
C31 C32 H32 . . 119.900000 ?
C33 C32 H32 . . 119.900000 ?
C28 C33 C32 . . 120.3(3) ?
C28 C33 H33 . . 119.900000 ?
C32 C33 H33 . . 119.900000 ?
N35 C34 P21 . . 115.0(2) ?
N35 C34 H34A . . 108.500000 ?
P21 C34 H34A . . 108.500000 ?
N35 C34 H34B . . 108.500000 ?
P21 C34 H34B . . 108.500000 ?
H34A C34 H34B . . 107.500000 ?
N35 C36 C37 . . 111.2(3) ?
N35 C36 H36A . . 109.400000 ?
C37 C36 H36A . . 109.400000 ?
N35 C36 H36B . . 109.400000 ?
C37 C36 H36B . . 109.400000 ?
H36A C36 H36B . . 108.000000 ?
N38 C37 C36 . . 109.1(3) ?
N38 C37 H37A . . 109.900000 ?
C36 C37 H37A . . 109.900000 ?
N38 C37 H37B . . 109.900000 ?
C36 C37 H37B . . 109.900000 ?
H37A C37 H37B . . 108.300000 ?
N38 C39 C40 . . 109.4(3) ?
N38 C39 H39A . . 109.800000 ?
C40 C39 H39A . . 109.800000 ?
N38 C39 H39B . . 109.800000 ?
C40 C39 H39B . . 109.800000 ?
H39A C39 H39B . . 108.200000 ?
N35 C40 C39 . . 109.5(3) ?
N35 C40 H40A . . 109.800000 ?
C39 C40 H40A . . 109.800000 ?
N35 C40 H40B . . 109.800000 ?
C39 C40 H40B . . 109.800000 ?
H40A C40 H40B . . 108.200000 ?
N38 C41 C49 . . 122.9(3) ?
N38 C41 C42 . . 122.9(3) ?
C49 C41 C42 . . 114.2(3) ?
N43 C42 C46 . . 108.4(3) ?
N43 C42 C41 . . 128.9(3) ?
C46 C42 C41 . . 122.7(3) ?
N45 C46 C47 . . 130.9(3) ?
N45 C46 C42 . . 109.8(3) ?
C47 C46 C42 . . 119.3(3) ?
C48 C47 N50 . . 120.8(3) ?
C48 C47 C46 . . 117.2(3) ?
N50 C47 C46 . . 121.9(3) ?
C49 C48 C47 . . 123.8(3) ?
C49 C48 H48 . . 118.100000 ?
C47 C48 H48 . . 118.100000 ?
C48 C49 C41 . . 122.8(3) ?
C48 C49 H49 . . 118.600000 ?
C41 C49 H49 . . 118.600000 ?
F3S P1S F2S . . 90.29(13) ?
F3S P1S F7S . . 89.91(13) ?
F2S P1S F7S . . 90.67(12) ?
F3S P1S F5S . . 179.63(15) ?
F2S P1S F5S . . 90.07(12) ?
F7S P1S F5S . . 90.15(13) ?
F3S P1S F6S . . 90.19(14) ?
F2S P1S F6S . . 90.05(12) ?
F7S P1S F6S . . 179.28(14) ?
F5S P1S F6S . . 89.76(14) ?
F3S P1S F4S . . 90.04(14) ?
F2S P1S F4S . . 179.59(14) ?
F7S P1S F4S . . 89.57(13) ?
F5S P1S F4S . . 89.60(13) ?
F6S P1S F4S . . 89.71(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1W H1WA . 0.870000 ?
O1W H1WB . 0.870000 ?
Ru1 N18 . 2.089(3) ?
Ru1 N7 . 2.098(3) ?
Ru1 C3 . 2.181(3) ?
Ru1 C2 . 2.188(3) ?
Ru1 C6 . 2.192(3) ?
Ru1 C4 . 2.195(3) ?
Ru1 C5 . 2.198(3) ?
Ru1 P21 . 2.3098(9) ?
P21 C28 . 1.821(3) ?
P21 C22 . 1.829(3) ?
P21 C34 . 1.857(3) ?
O44 N43 . 1.365(4) ?
O44 N45 . 1.389(4) ?
O51 N50 . 1.242(4) ?
O52 N50 . 1.243(4) ?
N7 C8 . 1.327(4) ?
N7 C20 . 1.369(4) ?
N18 C17 . 1.337(4) ?
N18 C19 . 1.364(4) ?
N35 C34 . 1.453(4) ?
N35 C40 . 1.462(4) ?
N35 C36 . 1.470(4) ?
N38 C41 . 1.334(4) ?
N38 C37 . 1.467(4) ?
N38 C39 . 1.468(4) ?
N43 C42 . 1.323(4) ?
N45 C46 . 1.326(4) ?
N50 C47 . 1.412(4) ?
C2 C6 . 1.422(5) ?
C2 C3 . 1.429(5) ?
C2 H2 . 1.000000 ?
C3 C4 . 1.416(5) ?
C3 H3 . 1.000000 ?
C4 C5 . 1.432(5) ?
C4 H4 . 1.000000 ?
C5 C6 . 1.414(5) ?
C5 H5 . 1.000000 ?
C6 H6 . 1.000000 ?
C8 C9 . 1.407(5) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.369(5) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.404(5) ?
C10 H10 . 0.950000 ?
C11 C20 . 1.401(4) ?
C11 C12 . 1.439(5) ?
C12 C13 . 1.350(5) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.430(5) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.397(5) ?
C14 C19 . 1.409(5) ?
C15 C16 . 1.367(5) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.399(5) ?
C16 H16 . 0.950000 ?
C17 H17 . 0.950000 ?
C19 C20 . 1.423(5) ?
C22 C23 . 1.387(5) ?
C22 C27 . 1.392(5) ?
C23 C24 . 1.392(5) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.380(6) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.377(6) ?
C25 H25 . 0.950000 ?
C26 C27 . 1.387(5) ?
C26 H26 . 0.950000 ?
C27 H27 . 0.950000 ?
C28 C33 . 1.383(5) ?
C28 C29 . 1.398(5) ?
C29 C30 . 1.377(5) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.382(6) ?
C30 H30 . 0.950000 ?
C31 C32 . 1.375(6) ?
C31 H31 . 0.950000 ?
C32 C33 . 1.393(5) ?
C32 H32 . 0.950000 ?
C33 H33 . 0.950000 ?
C34 H34A . 0.990000 ?
C34 H34B . 0.990000 ?
C36 C37 . 1.514(5) ?
C36 H36A . 0.990000 ?
C36 H36B . 0.990000 ?
C37 H37A . 0.990000 ?
C37 H37B . 0.990000 ?
C39 C40 . 1.517(5) ?
C39 H39A . 0.990000 ?
C39 H39B . 0.990000 ?
C40 H40A . 0.990000 ?
C40 H40B . 0.990000 ?
C41 C49 . 1.409(5) ?
C41 C42 . 1.452(5) ?
C42 C46 . 1.431(5) ?
C46 C47 . 1.423(5) ?
C47 C48 . 1.380(5) ?
C48 C49 . 1.379(5) ?
C48 H48 . 0.950000 ?
C49 H49 . 0.950000 ?
P1S F3S . 1.590(2) ?
P1S F2S . 1.596(2) ?
P1S F7S . 1.597(2) ?
P1S F5S . 1.598(2) ?
P1S F6S . 1.602(2) ?
P1S F4S . 1.610(2) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N45 O44 N43 C42 . . . . 0.3(4) ?
N43 O44 N45 C46 . . . . 0.6(4) ?
C6 C2 C3 C4 . . . . 0.0(4) ?
Ru1 C2 C3 C4 . . . . -62.2(2) ?
C6 C2 C3 Ru1 . . . . 62.3(2) ?
C2 C3 C4 C5 . . . . 0.1(4) ?
Ru1 C3 C4 C5 . . . . -61.9(2) ?
C2 C3 C4 Ru1 . . . . 61.9(2) ?
C3 C4 C5 C6 . . . . -0.1(4) ?
Ru1 C4 C5 C6 . . . . -61.7(2) ?
C3 C4 C5 Ru1 . . . . 61.5(2) ?
C4 C5 C6 C2 . . . . 0.2(4) ?
Ru1 C5 C6 C2 . . . . -61.4(2) ?
C4 C5 C6 Ru1 . . . . 61.6(2) ?
C3 C2 C6 C5 . . . . -0.1(4) ?
Ru1 C2 C6 C5 . . . . 61.7(2) ?
C3 C2 C6 Ru1 . . . . -61.9(2) ?
C20 N7 C8 C9 . . . . 0.6(5) ?
Ru1 N7 C8 C9 . . . . -178.1(2) ?
N7 C8 C9 C10 . . . . 0.4(5) ?
C8 C9 C10 C11 . . . . -1.7(5) ?
C9 C10 C11 C20 . . . . 2.0(5) ?
C9 C10 C11 C12 . . . . -178.2(3) ?
C20 C11 C12 C13 . . . . 2.3(5) ?
C10 C11 C12 C13 . . . . -177.4(3) ?
C11 C12 C13 C14 . . . . 0.2(5) ?
C12 C13 C14 C15 . . . . 176.9(3) ?
C12 C13 C14 C19 . . . . -2.6(5) ?
C19 C14 C15 C16 . . . . 0.2(5) ?
C13 C14 C15 C16 . . . . -179.3(3) ?
C14 C15 C16 C17 . . . . -0.8(5) ?
C19 N18 C17 C16 . . . . -0.3(5) ?
Ru1 N18 C17 C16 . . . . 178.4(2) ?
C15 C16 C17 N18 . . . . 0.9(5) ?
C17 N18 C19 C14 . . . . -0.3(5) ?
Ru1 N18 C19 C14 . . . . -179.2(2) ?
C17 N18 C19 C20 . . . . 177.3(3) ?
Ru1 N18 C19 C20 . . . . -1.6(4) ?
C15 C14 C19 N18 . . . . 0.4(5) ?
C13 C14 C19 N18 . . . . 179.9(3) ?
C15 C14 C19 C20 . . . . -177.1(3) ?
C13 C14 C19 C20 . . . . 2.4(5) ?
C8 N7 C20 C11 . . . . -0.3(5) ?
Ru1 N7 C20 C11 . . . . 178.6(2) ?
C8 N7 C20 C19 . . . . -178.7(3) ?
Ru1 N7 C20 C19 . . . . 0.3(4) ?
C10 C11 C20 N7 . . . . -1.0(5) ?
C12 C11 C20 N7 . . . . 179.2(3) ?
C10 C11 C20 C19 . . . . 177.3(3) ?
C12 C11 C20 C19 . . . . -2.5(5) ?
N18 C19 C20 N7 . . . . 0.9(4) ?
C14 C19 C20 N7 . . . . 178.5(3) ?
N18 C19 C20 C11 . . . . -177.5(3) ?
C14 C19 C20 C11 . . . . 0.1(5) ?
C28 P21 C22 C23 . . . . -148.5(3) ?
C34 P21 C22 C23 . . . . -42.2(3) ?
Ru1 P21 C22 C23 . . . . 81.1(3) ?
C28 P21 C22 C27 . . . . 37.0(3) ?
C34 P21 C22 C27 . . . . 143.3(3) ?
Ru1 P21 C22 C27 . . . . -93.5(3) ?
C27 C22 C23 C24 . . . . 1.0(5) ?
P21 C22 C23 C24 . . . . -173.6(3) ?
C22 C23 C24 C25 . . . . -0.6(5) ?
C23 C24 C25 C26 . . . . 0.0(6) ?
C24 C25 C26 C27 . . . . 0.3(6) ?
C25 C26 C27 C22 . . . . 0.2(6) ?
C23 C22 C27 C26 . . . . -0.8(5) ?
P21 C22 C27 C26 . . . . 173.9(3) ?
C22 P21 C28 C33 . . . . -139.6(3) ?
C34 P21 C28 C33 . . . . 118.0(3) ?
Ru1 P21 C28 C33 . . . . -12.2(3) ?
C22 P21 C28 C29 . . . . 44.8(3) ?
C34 P21 C28 C29 . . . . -57.6(3) ?
Ru1 P21 C28 C29 . . . . 172.2(2) ?
C33 C28 C29 C30 . . . . -3.1(5) ?
P21 C28 C29 C30 . . . . 172.6(3) ?
C28 C29 C30 C31 . . . . -0.4(6) ?
C29 C30 C31 C32 . . . . 3.8(6) ?
C30 C31 C32 C33 . . . . -3.6(7) ?
C29 C28 C33 C32 . . . . 3.2(6) ?
P21 C28 C33 C32 . . . . -172.4(3) ?
C31 C32 C33 C28 . . . . 0.1(7) ?
C40 N35 C34 P21 . . . . -149.0(2) ?
C36 N35 C34 P21 . . . . 89.3(3) ?
C28 P21 C34 N35 . . . . -70.4(3) ?
C22 P21 C34 N35 . . . . -175.9(2) ?
Ru1 P21 C34 N35 . . . . 61.8(3) ?
C34 N35 C36 C37 . . . . -178.7(3) ?
C40 N35 C36 C37 . . . . 59.1(3) ?
C41 N38 C37 C36 . . . . -119.4(3) ?
C39 N38 C37 C36 . . . . 57.9(4) ?
N35 C36 C37 N38 . . . . -57.8(4) ?
C41 N38 C39 C40 . . . . 117.6(4) ?
C37 N38 C39 C40 . . . . -59.6(4) ?
C34 N35 C40 C39 . . . . 176.8(3) ?
C36 N35 C40 C39 . . . . -59.8(3) ?
N38 C39 C40 N35 . . . . 60.4(4) ?
C37 N38 C41 C49 . . . . -16.2(5) ?
C39 N38 C41 C49 . . . . 167.0(3) ?
C37 N38 C41 C42 . . . . 163.2(3) ?
C39 N38 C41 C42 . . . . -13.6(5) ?
O44 N43 C42 C46 . . . . -1.1(4) ?
O44 N43 C42 C41 . . . . -178.8(3) ?
N38 C41 C42 N43 . . . . -2.2(6) ?
C49 C41 C42 N43 . . . . 177.3(3) ?
N38 C41 C42 C46 . . . . -179.7(3) ?
C49 C41 C42 C46 . . . . -0.3(5) ?
O44 N45 C46 C47 . . . . 178.4(3) ?
O44 N45 C46 C42 . . . . -1.2(4) ?
N43 C42 C46 N45 . . . . 1.5(4) ?
C41 C42 C46 N45 . . . . 179.5(3) ?
N43 C42 C46 C47 . . . . -178.2(3) ?
C41 C42 C46 C47 . . . . -0.2(5) ?
O51 N50 C47 C48 . . . . 173.1(3) ?
O52 N50 C47 C48 . . . . -8.0(5) ?
O51 N50 C47 C46 . . . . -4.6(5) ?
O52 N50 C47 C46 . . . . 174.3(3) ?
N45 C46 C47 C48 . . . . -179.5(3) ?
C42 C46 C47 C48 . . . . 0.1(5) ?
N45 C46 C47 N50 . . . . -1.7(6) ?
C42 C46 C47 N50 . . . . 177.9(3) ?
N50 C47 C48 C49 . . . . -177.3(3) ?
C46 C47 C48 C49 . . . . 0.5(5) ?
C47 C48 C49 C41 . . . . -1.1(6) ?
N38 C41 C49 C48 . . . . -179.7(3) ?
C42 C41 C49 C48 . . . . 0.9(5) ?
