#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:46:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179513 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/10/4341099.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_4341099
loop_
_publ_author_name
'Hidayatullah, Achmad N.'
'Wachter, Erin'
'Heidary, David K.'
'Parkin, Sean'
'Glazer, Edith C.'
_publ_section_title
;
 Photoactive Ru(II) Complexes With Dioxinophenanthroline Ligands Are
 Potent Cytotoxic Agents.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10030
_journal_page_last               10032
_journal_paper_doi               10.1021/ic5017164
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C34 H26 N6 O2 Ru, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C70 H56 Cl4 F24 N12 O4 P4 Ru2'
_chemical_formula_weight         2053.08
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                111.438(1)
_cell_angle_beta                 91.109(1)
_cell_angle_gamma                97.763(1)
_cell_formula_units_Z            1
_cell_length_a                   8.7027(2)
_cell_length_b                   13.4517(3)
_cell_length_c                   17.6488(3)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      3.57
_cell_volume                     1900.21(7)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23646
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.282
_diffrn_reflns_theta_min         2.697
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    6.371
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       rod
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6737
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0503
_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)+(0.0679P)²+9.0591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6375
_reflns_number_total             6737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5017164_si_003.cif
_cod_data_source_block           x13264
_cod_depositor_comments
'Adding full bibliography for 4341099--4341101.cif.'
_cod_database_code               4341099
#BEGIN Tags that were not found in dictionaries:
_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_min   0.469
_shelx_estimated_absorpt_t_max   0.785
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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 0.05791(4) 0.38130(3) 0.21098(2) 0.01945(12) Uani 1 1 d . . . . .
N1 N -0.1198(5) 0.4715(3) 0.2203(2) 0.0247(8) Uani 1 1 d . . . . .
C1 C -0.2605(5) 0.4343(4) 0.1782(3) 0.0279(10) Uani 1 1 d . . . . .
H1 H -0.2846 0.3600 0.1445 0.034 Uiso 1 1 calc R U . . .
C2 C -0.3699(6) 0.5009(4) 0.1827(3) 0.0314(11) Uani 1 1 d . . . . .
H2 H -0.4672 0.4729 0.1519 0.038 Uiso 1 1 calc R U . . .
C3 C -0.3365(6) 0.6094(4) 0.2329(3) 0.0320(11) Uani 1 1 d . . . . .
H3 H -0.4109 0.6565 0.2372 0.038 Uiso 1 1 calc R U . . .
C4 C -0.1937(6) 0.6475(4) 0.2761(3) 0.0293(10) Uani 1 1 d . . . . .
H4 H -0.1691 0.7212 0.3113 0.035 Uiso 1 1 calc R U . . .
C5 C -0.0855(6) 0.5774(4) 0.2678(3) 0.0249(9) Uani 1 1 d . . . . .
C6 C 0.0750(6) 0.6120(4) 0.3057(3) 0.0260(10) Uani 1 1 d . . . . .
C7 C 0.1338(6) 0.7160(4) 0.3587(3) 0.0319(11) Uani 1 1 d . . . . .
H7 H 0.0691 0.7707 0.3728 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2869(7) 0.7404(4) 0.3911(3) 0.0352(12) Uani 1 1 d . . . . .
H8 H 0.3284 0.8115 0.4271 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3767(6) 0.6596(4) 0.3699(3) 0.0325(11) Uani 1 1 d . . . . .
H9 H 0.4818 0.6742 0.3915 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3144(6) 0.5574(4) 0.3175(3) 0.0277(10) Uani 1 1 d . . . . .
H10 H 0.3783 0.5023 0.3034 0.033 Uiso 1 1 calc R U . . .
N3 N 0.0299(5) 0.3471(3) 0.3155(2) 0.0257(8) Uani 1 1 d . . . . .
N2 N 0.1665(5) 0.5324(3) 0.2854(2) 0.0232(8) Uani 1 1 d . . . . .
C11 C -0.0823(6) 0.3764(4) 0.3674(3) 0.0326(11) Uani 1 1 d . . . . .
H11 H -0.1576 0.4148 0.3557 0.039 Uiso 1 1 calc R U . . .
C12 C -0.0910(7) 0.3524(5) 0.4371(3) 0.0409(13) Uani 1 1 d . . . . .
H12 H -0.1712 0.3738 0.4725 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0181(7) 0.2971(5) 0.4544(3) 0.0424(13) Uani 1 1 d . . . . .
H13 H 0.0135 0.2795 0.5019 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1347(7) 0.2671(4) 0.4020(3) 0.0363(12) Uani 1 1 d . . . . .
H14 H 0.2107 0.2287 0.4129 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1384(6) 0.2943(4) 0.3333(3) 0.0266(10) Uani 1 1 d . . . . .
C16 C 0.2569(5) 0.2659(4) 0.2736(3) 0.0257(10) Uani 1 1 d . . . . .
C17 C 0.3739(6) 0.2083(4) 0.2788(3) 0.0300(10) Uani 1 1 d . . . . .
H17 H 0.3883 0.1907 0.3257 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4701(6) 0.1762(4) 0.2153(3) 0.0331(11) Uani 1 1 d . . . . .
H18 H 0.5490 0.1345 0.2173 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4492(6) 0.2058(4) 0.1493(3) 0.0278(10) Uani 1 1 d . . . . .
H19 H 0.5127 0.1841 0.1047 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3352(5) 0.2673(4) 0.1487(3) 0.0238(9) Uani 1 1 d . . . . .
H20 H 0.3231 0.2888 0.1036 0.029 Uiso 1 1 calc R U . . .
N4 N 0.2403(4) 0.2980(3) 0.2096(2) 0.0215(8) Uani 1 1 d . . . . .
N5 N -0.0583(4) 0.2349(3) 0.1305(2) 0.0209(7) Uani 1 1 d . . . . .
C21 C -0.1324(5) 0.1525(4) 0.1471(3) 0.0243(9) Uani 1 1 d . . . . .
H21 H -0.1415 0.1607 0.2026 0.029 Uiso 1 1 calc R U . . .
C22 C -0.1968(5) 0.0548(4) 0.0860(3) 0.0273(10) Uani 1 1 d . . . . .
H22 H -0.2510 -0.0015 0.1000 0.033 Uiso 1 1 calc R U . . .
C23 C -0.1812(5) 0.0404(4) 0.0051(3) 0.0262(10) Uani 1 1 d . . . . .
H23 H -0.2231 -0.0262 -0.0369 0.031 Uiso 1 1 calc R U . . .
C24 C -0.1031(5) 0.1250(4) -0.0145(3) 0.0226(9) Uani 1 1 d . . . . .
C25 C -0.0794(5) 0.1189(4) -0.0960(3) 0.0266(10) Uani 1 1 d . . . . .
O1 O -0.1322(4) 0.0225(3) -0.1568(2) 0.0309(7) Uani 0.540(9) 1 d D U P A 1
C26 C -0.0735(15) 0.0168(9) -0.2338(6) 0.036(2) Uani 0.540(9) 1 d D U P A 1
H26A H -0.1292 -0.0476 -0.2784 0.043 Uiso 0.540(9) 1 calc R U P A 1
H26B H 0.0386 0.0106 -0.2329 0.043 Uiso 0.540(9) 1 calc R U P A 1
C27 C -0.0969(13) 0.1172(8) -0.2481(6) 0.0379(17) Uani 0.540(9) 1 d D U P A 1
H27A H -0.0714 0.1106 -0.3040 0.045 Uiso 0.540(9) 1 calc R U P A 1
H27B H -0.2064 0.1293 -0.2416 0.045 Uiso 0.540(9) 1 calc R U P A 1
O2 O 0.0083(5) 0.2082(3) -0.1868(2) 0.0368(8) Uani 0.540(9) 1 d D U P A 1
O1' O -0.1322(4) 0.0225(3) -0.1568(2) 0.0309(7) Uani 0.460(9) 1 d D U P A 2
C26' C -0.1332(16) 0.0303(12) -0.2357(7) 0.036(2) Uani 0.460(9) 1 d D U P A 2
H26C H -0.2255 0.0618 -0.2440 0.043 Uiso 0.460(9) 1 calc R U P A 2
H26D H -0.1415 -0.0431 -0.2782 0.043 Uiso 0.460(9) 1 calc R U P A 2
C27' C 0.0108(15) 0.0988(9) -0.2450(7) 0.0379(17) Uani 0.460(9) 1 d D U P A 2
H27C H 0.1048 0.0712 -0.2333 0.045 Uiso 0.460(9) 1 calc R U P A 2
H27D H 0.0113 0.0978 -0.3014 0.045 Uiso 0.460(9) 1 calc R U P A 2
O2' O 0.0083(5) 0.2082(3) -0.1868(2) 0.0368(8) Uani 0.460(9) 1 d D U P A 2
C28 C -0.0090(6) 0.2080(4) -0.1106(3) 0.0273(10) Uani 1 1 d . . . . .
C29 C 0.0524(5) 0.3058(4) -0.0447(3) 0.0230(9) Uani 1 1 d . . . . .
C30 C 0.1335(5) 0.3964(4) -0.0561(3) 0.0253(9) Uani 1 1 d . . . . .
H30 H 0.1456 0.3962 -0.1096 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1949(5) 0.4851(4) 0.0109(3) 0.0250(9) Uani 1 1 d . . . . .
H31 H 0.2511 0.5465 0.0042 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1747(5) 0.4849(4) 0.0888(3) 0.0224(9) Uani 1 1 d . . . . .
H32 H 0.2176 0.5471 0.1346 0.027 Uiso 1 1 calc R U . . .
C33 C 0.0355(5) 0.3115(4) 0.0350(3) 0.0206(9) Uani 1 1 d . . . . .
C34 C -0.0442(5) 0.2218(4) 0.0509(3) 0.0210(9) Uani 1 1 d . . . . .
N6 N 0.0972(4) 0.4003(3) 0.1016(2) 0.0210(7) Uani 1 1 d . . . . .
P1 P 0.50154(14) 0.22516(10) -0.09171(8) 0.0283(3) Uani 1 1 d . . . . .
F1 F 0.6288(4) 0.2582(3) -0.0172(2) 0.0467(8) Uani 1 1 d . . . . .
F2 F 0.3724(5) 0.1932(3) -0.1663(2) 0.0595(10) Uani 1 1 d . . . . .
F3 F 0.5349(4) 0.1044(3) -0.1237(2) 0.0512(9) Uani 1 1 d . . . . .
F4 F 0.4682(4) 0.3461(3) -0.0620(3) 0.0624(11) Uani 1 1 d . . . . .
F5 F 0.3690(4) 0.1967(3) -0.0385(2) 0.0453(8) Uani 1 1 d . . . . .
F6 F 0.6317(5) 0.2541(4) -0.1454(3) 0.0638(11) Uani 1 1 d . . . . .
P2 P 0.5000 0.5000 0.5000 0.0374(4) Uani 1 2 d S . P . .
F7 F 0.3312(4) 0.4891(3) 0.4575(2) 0.0436(8) Uani 1 1 d . . . . .
F8 F 0.5154(4) 0.6283(3) 0.5302(2) 0.0485(8) Uani 1 1 d . . . . .
F9 F 0.4238(4) 0.5042(3) 0.5829(2) 0.0510(9) Uani 1 1 d . . . . .
P3 P 0.0000 1.0000 0.5000 0.0499(6) Uani 1 2 d S . P . .
F10 F 0.1006(5) 1.1025(3) 0.5702(3) 0.0648(11) Uani 1 1 d . . . . .
F11 F 0.1420(5) 0.9362(3) 0.4927(3) 0.0646(11) Uani 1 1 d . . . . .
F12 F -0.0671(6) 0.9556(4) 0.5671(3) 0.0740(12) Uani 1 1 d . . . . .
C1S C -0.5938(9) 1.0168(6) 0.6508(5) 0.064(2) Uani 1 1 d . . . . .
H1S1 H -0.6524 1.0527 0.6224 0.077 Uiso 1 1 calc R U . . .
H1S2 H -0.5607 1.0689 0.7069 0.077 Uiso 1 1 calc R U . . .
Cl1S Cl -0.4294(2) 0.97574(17) 0.59812(12) 0.0652(5) Uani 1 1 d . . . . .
Cl2S Cl -0.7143(2) 0.90075(16) 0.65474(12) 0.0648(5) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
N2 Ru1 N4 97.96(15) . .
N2 Ru1 N1 78.85(16) . .
N4 Ru1 N1 176.17(15) . .
N2 Ru1 N6 96.50(15) . .
N4 Ru1 N6 95.78(14) . .
N1 Ru1 N6 86.73(15) . .
N2 Ru1 N5 175.56(15) . .
N4 Ru1 N5 85.30(14) . .
N1 Ru1 N5 98.00(15) . .
N6 Ru1 N5 80.12(15) . .
N2 Ru1 N3 87.24(15) . .
N4 Ru1 N3 78.63(15) . .
N1 Ru1 N3 99.01(15) . .
N6 Ru1 N3 173.69(15) . .
N5 Ru1 N3 96.39(15) . .
C5 N1 C1 118.8(4) . .
C5 N1 Ru1 115.9(3) . .
C1 N1 Ru1 125.1(3) . .
N1 C1 C2 122.1(5) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 119.3(5) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 118.8(5) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 119.6(5) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 121.2(5) . .
N1 C5 C6 114.8(4) . .
C4 C5 C6 123.9(4) . .
N2 C6 C7 120.5(5) . .
N2 C6 C5 114.9(4) . .
C7 C6 C5 124.6(5) . .
C8 C7 C6 120.2(5) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C9 C8 C7 118.4(5) . .
C9 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
C8 C9 C10 119.8(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 122.5(5) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C11 N3 C15 118.7(4) . .
C11 N3 Ru1 125.6(3) . .
C15 N3 Ru1 115.6(3) . .
C10 N2 C6 118.6(4) . .
C10 N2 Ru1 125.9(3) . .
C6 N2 Ru1 115.5(3) . .
N3 C11 C12 122.0(5) . .
N3 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C13 C12 C11 119.2(5) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 119.4(5) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C13 C14 C15 118.9(5) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
N3 C15 C14 121.8(5) . .
N3 C15 C16 115.1(4) . .
C14 C15 C16 123.1(5) . .
N4 C16 C17 121.2(4) . .
N4 C16 C15 114.7(4) . .
C17 C16 C15 124.1(4) . .
C16 C17 C18 119.7(5) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 118.7(5) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C20 C19 C18 119.2(5) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
N4 C20 C19 122.5(4) . .
N4 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C20 N4 C16 118.5(4) . .
C20 N4 Ru1 125.3(3) . .
C16 N4 Ru1 115.9(3) . .
C21 N5 C34 118.3(4) . .
C21 N5 Ru1 128.5(3) . .
C34 N5 Ru1 113.0(3) . .
N5 C21 C22 122.3(4) . .
N5 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C23 C22 C21 119.7(4) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 119.4(4) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C23 C24 C34 117.3(4) . .
C23 C24 C25 124.2(4) . .
C34 C24 C25 118.4(4) . .
O1 C25 C28 122.8(4) . .
O1 C25 C24 116.4(4) . .
C28 C25 C24 120.8(4) . .
C25 O1 C26 112.0(6) . .
O1 C26 C27 109.0(8) . .
O1 C26 H26A 109.9 . .
C27 C26 H26A 109.9 . .
O1 C26 H26B 109.9 . .
C27 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
O2 C27 C26 106.9(8) . .
O2 C27 H27A 110.3 . .
C26 C27 H27A 110.3 . .
O2 C27 H27B 110.3 . .
C26 C27 H27B 110.3 . .
H27A C27 H27B 108.6 . .
C28 O2 C27 110.9(5) . .
C27' C26' H26C 109.2 . .
C27' C26' H26D 109.2 . .
H26C C26' H26D 107.9 . .
C26' C27' H27C 110.4 . .
C26' C27' H27D 110.4 . .
H27C C27' H27D 108.6 . .
O2 C28 C25 123.1(4) . .
O2 C28 C29 116.0(4) . .
C25 C28 C29 120.9(4) . .
C33 C29 C30 118.0(4) . .
C33 C29 C28 118.8(4) . .
C30 C29 C28 123.2(4) . .
C31 C30 C29 119.1(4) . .
C31 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
C30 C31 C32 119.9(4) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
N6 C32 C31 122.3(4) . .
N6 C32 H32 118.8 . .
C31 C32 H32 118.8 . .
N6 C33 C29 122.5(4) . .
N6 C33 C34 116.6(4) . .
C29 C33 C34 120.8(4) . .
N5 C34 C24 122.9(4) . .
N5 C34 C33 117.0(4) . .
C24 C34 C33 120.1(4) . .
C32 N6 C33 118.1(4) . .
C32 N6 Ru1 128.8(3) . .
C33 N6 Ru1 113.1(3) . .
F3 P1 F4 178.5(3) . .
F3 P1 F6 90.0(2) . .
F4 P1 F6 88.9(2) . .
F3 P1 F1 90.9(2) . .
F4 P1 F1 90.1(2) . .
F6 P1 F1 89.6(2) . .
F3 P1 F5 90.5(2) . .
F4 P1 F5 90.6(2) . .
F6 P1 F5 179.2(2) . .
F1 P1 F5 91.0(2) . .
F3 P1 F2 89.8(2) . .
F4 P1 F2 89.2(2) . .
F6 P1 F2 90.5(2) . .
F1 P1 F2 179.3(2) . .
F5 P1 F2 88.8(2) . .
F8 P2 F8 180.0 2_666 .
F8 P2 F7 90.31(17) 2_666 .
F8 P2 F7 89.69(17) . .
F8 P2 F7 89.69(17) 2_666 2_666
F8 P2 F7 90.31(17) . 2_666
F7 P2 F7 180.0 . 2_666
F8 P2 F9 90.3(2) 2_666 .
F8 P2 F9 89.7(2) . .
F7 P2 F9 90.15(18) . .
F7 P2 F9 89.84(18) 2_666 .
F8 P2 F9 89.7(2) 2_666 2_666
F8 P2 F9 90.3(2) . 2_666
F7 P2 F9 89.85(18) . 2_666
F7 P2 F9 90.15(18) 2_666 2_666
F9 P2 F9 180.0 . 2_666
F11 P3 F11 180.0 2_576 .
F11 P3 F12 89.6(3) 2_576 .
F11 P3 F12 90.4(3) . .
F11 P3 F12 90.4(3) 2_576 2_576
F11 P3 F12 89.6(3) . 2_576
F12 P3 F12 180.00(16) . 2_576
F11 P3 F10 89.2(2) 2_576 2_576
F11 P3 F10 90.8(2) . 2_576
F12 P3 F10 89.5(2) . 2_576
F12 P3 F10 90.5(2) 2_576 2_576
F11 P3 F10 90.8(2) 2_576 .
F11 P3 F10 89.2(2) . .
F12 P3 F10 90.5(2) . .
F12 P3 F10 89.5(2) 2_576 .
F10 P3 F10 180.0 2_576 .
Cl1S C1S Cl2S 108.9(4) . .
Cl1S C1S H1S1 109.9 . .
Cl2S C1S H1S1 109.9 . .
Cl1S C1S H1S2 109.9 . .
Cl2S C1S H1S2 109.9 . .
H1S1 C1S H1S2 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 2.057(4) .
Ru1 N4 2.059(4) .
Ru1 N1 2.065(4) .
Ru1 N6 2.067(4) .
Ru1 N5 2.069(4) .
Ru1 N3 2.069(4) .
N1 C5 1.352(6) .
N1 C1 1.351(6) .
C1 C2 1.376(7) .
C1 H1 0.9500 .
C2 C3 1.389(8) .
C2 H2 0.9500 .
C3 C4 1.376(8) .
C3 H3 0.9500 .
C4 C5 1.394(7) .
C4 H4 0.9500 .
C5 C6 1.474(7) .
C6 N2 1.367(6) .
C6 C7 1.388(7) .
C7 C8 1.387(8) .
C7 H7 0.9500 .
C8 C9 1.370(8) .
C8 H8 0.9500 .
C9 C10 1.375(7) .
C9 H9 0.9500 .
C10 N2 1.344(6) .
C10 H10 0.9500 .
N3 C11 1.350(6) .
N3 C15 1.352(7) .
C11 C12 1.381(8) .
C11 H11 0.9500 .
C12 C13 1.377(9) .
C12 H12 0.9500 .
C13 C14 1.386(8) .
C13 H13 0.9500 .
C14 C15 1.387(7) .
C14 H14 0.9500 .
C15 C16 1.475(7) .
C16 N4 1.360(6) .
C16 C17 1.381(7) .
C17 C18 1.387(7) .
C17 H17 0.9500 .
C18 C19 1.380(7) .
C18 H18 0.9500 .
C19 C20 1.377(7) .
C19 H19 0.9500 .
C20 N4 1.345(6) .
C20 H20 0.9500 .
N5 C21 1.335(6) .
N5 C34 1.361(6) .
C21 C22 1.395(7) .
C21 H21 0.9500 .
C22 C23 1.382(7) .
C22 H22 0.9500 .
C23 C24 1.400(7) .
C23 H23 0.9500 .
C24 C34 1.409(6) .
C24 C25 1.431(7) .
C25 O1 1.359(6) .
C25 C28 1.383(7) .
O1 C26 1.439(10) .
C26 C27 1.501(13) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O2 1.483(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
O2 C28 1.358(6) .
C26' C27' 1.501(14) .
C26' H26C 0.9900 .
C26' H26D 0.9900 .
C27' H27C 0.9900 .
C27' H27D 0.9900 .
C28 C29 1.427(7) .
C29 C33 1.393(6) .
C29 C30 1.406(7) .
C30 C31 1.371(7) .
C30 H30 0.9500 .
C31 C32 1.390(7) .
C31 H31 0.9500 .
C32 N6 1.337(6) .
C32 H32 0.9500 .
C33 N6 1.369(6) .
C33 C34 1.430(6) .
P1 F3 1.583(3) .
P1 F4 1.586(4) .
P1 F6 1.589(4) .
P1 F1 1.592(3) .
P1 F5 1.595(3) .
P1 F2 1.606(4) .
P2 F8 1.595(3) 2_666
P2 F8 1.595(3) .
P2 F7 1.600(3) .
P2 F7 1.600(3) 2_666
P2 F9 1.603(4) .
P2 F9 1.603(4) 2_666
P3 F11 1.579(4) 2_576
P3 F11 1.579(4) .
P3 F12 1.597(5) .
P3 F12 1.597(5) 2_576
P3 F10 1.608(4) 2_576
P3 F10 1.608(4) .
C1S Cl1S 1.762(8) .
C1S Cl2S 1.783(8) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
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
C5 N1 C1 C2 -0.4(7)
Ru1 N1 C1 C2 -175.1(4)
N1 C1 C2 C3 -1.0(7)
C1 C2 C3 C4 0.7(7)
C2 C3 C4 C5 0.9(7)
C1 N1 C5 C4 2.0(7)
Ru1 N1 C5 C4 177.2(3)
C1 N1 C5 C6 -175.1(4)
Ru1 N1 C5 C6 0.1(5)
C3 C4 C5 N1 -2.3(7)
C3 C4 C5 C6 174.5(4)
N1 C5 C6 N2 1.6(6)
C4 C5 C6 N2 -175.4(4)
N1 C5 C6 C7 -177.9(4)
C4 C5 C6 C7 5.1(7)
N2 C6 C7 C8 0.5(7)
C5 C6 C7 C8 -180.0(5)
C6 C7 C8 C9 -0.4(8)
C7 C8 C9 C10 0.2(8)
C8 C9 C10 N2 -0.1(8)
C9 C10 N2 C6 0.2(7)
C9 C10 N2 Ru1 -176.9(4)
C7 C6 N2 C10 -0.4(6)
C5 C6 N2 C10 -179.9(4)
C7 C6 N2 Ru1 177.0(3)
C5 C6 N2 Ru1 -2.6(5)
C15 N3 C11 C12 -1.2(7)
Ru1 N3 C11 C12 -178.5(4)
N3 C11 C12 C13 0.2(9)
C11 C12 C13 C14 0.3(9)
C12 C13 C14 C15 0.2(9)
C11 N3 C15 C14 1.8(7)
Ru1 N3 C15 C14 179.4(4)
C11 N3 C15 C16 -179.7(4)
Ru1 N3 C15 C16 -2.1(5)
C13 C14 C15 N3 -1.4(8)
C13 C14 C15 C16 -179.7(5)
N3 C15 C16 N4 0.6(6)
C14 C15 C16 N4 179.1(5)
N3 C15 C16 C17 -177.3(5)
C14 C15 C16 C17 1.1(8)
N4 C16 C17 C18 -4.3(7)
C15 C16 C17 C18 173.5(5)
C16 C17 C18 C19 2.0(8)
C17 C18 C19 C20 0.8(7)
C18 C19 C20 N4 -1.4(7)
C19 C20 N4 C16 -0.8(6)
C19 C20 N4 Ru1 -175.8(3)
C17 C16 N4 C20 3.7(7)
C15 C16 N4 C20 -174.3(4)
C17 C16 N4 Ru1 179.2(4)
C15 C16 N4 Ru1 1.2(5)
C34 N5 C21 C22 -0.8(6)
Ru1 N5 C21 C22 -175.3(3)
N5 C21 C22 C23 1.6(7)
C21 C22 C23 C24 -1.1(7)
C22 C23 C24 C34 -0.2(6)
C22 C23 C24 C25 179.7(4)
C23 C24 C25 O1 -2.6(7)
C34 C24 C25 O1 177.2(4)
C23 C24 C25 C28 176.2(4)
C34 C24 C25 C28 -4.0(7)
C28 C25 O1 C26 14.1(8)
C24 C25 O1 C26 -167.2(6)
C25 O1 C26 C27 -48.7(10)
O1 C26 C27 O2 68.1(11)
C26 C27 O2 C28 -50.5(9)
C27 O2 C28 C25 17.4(8)
C27 O2 C28 C29 -163.5(6)
O1 C25 C28 O2 2.5(8)
C24 C25 C28 O2 -176.2(4)
O1 C25 C28 C29 -176.5(4)
C24 C25 C28 C29 4.8(7)
O2 C28 C29 C33 178.7(4)
C25 C28 C29 C33 -2.2(7)
O2 C28 C29 C30 -3.1(7)
C25 C28 C29 C30 175.9(4)
C33 C29 C30 C31 1.3(7)
C28 C29 C30 C31 -176.9(4)
C29 C30 C31 C32 -0.8(7)
C30 C31 C32 N6 0.3(7)
C30 C29 C33 N6 -1.3(6)
C28 C29 C33 N6 176.9(4)
C30 C29 C33 C34 -179.3(4)
C28 C29 C33 C34 -1.1(6)
C21 N5 C34 C24 -0.6(6)
Ru1 N5 C34 C24 174.8(3)
C21 N5 C34 C33 179.9(4)
Ru1 N5 C34 C33 -4.7(5)
C23 C24 C34 N5 1.1(6)
C25 C24 C34 N5 -178.8(4)
C23 C24 C34 C33 -179.4(4)
C25 C24 C34 C33 0.7(6)
N6 C33 C34 N5 3.3(6)
C29 C33 C34 N5 -178.6(4)
N6 C33 C34 C24 -176.3(4)
C29 C33 C34 C24 1.8(6)
C31 C32 N6 C33 -0.3(6)
C31 C32 N6 Ru1 178.5(3)
C29 C33 N6 C32 0.9(6)
C34 C33 N6 C32 178.9(4)
C29 C33 N6 Ru1 -178.1(3)
C34 C33 N6 Ru1 0.0(5)
