#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:06:42 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232387 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347582.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_4347582
loop_
_publ_author_name
'Chang, Stephanie W.'
'Lewis, Andrew R.'
'Prosser, Kathleen E.'
'Thompson, John R.'
'Gladkikh, Margarita'
'Bally, Marcel B.'
'Warren, Jeffrey J.'
'Walsby, Charles J.'
_publ_section_title
;
 CF3 Derivatives of the Anticancer Ru(III) Complexes KP1019, NKP-1339, and
 Their Imidazole and Pyridine Analogues Show Enhanced Lipophilicity,
 Albumin Interactions, and Cytotoxicity.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4850
_journal_page_last               4863
_journal_paper_doi               10.1021/acs.inorgchem.6b00359
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'2(C36 H30 N P2), 2(C16 H10 Cl4 F6 N4 Ru), C3 H6 O'
_chemical_formula_sum            'C107 H86 Cl8 F12 N10 O P4 Ru2'
_chemical_formula_weight         2365.47
_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   mixed
_cell_angle_alpha                116.3420(10)
_cell_angle_beta                 94.3340(10)
_cell_angle_gamma                105.2740(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9152(6)
_cell_length_b                   14.7570(6)
_cell_length_c                   15.9237(6)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.37
_cell_volume                     2755.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement
'SHELXL-2015 (Sheldrick 2015), Shelxle (Hübschle et al., 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43744
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       Block
_exptl_crystal_F_000             1198
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     618
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1011P)²+0.8528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6863
_reflns_number_total             10099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00359_si_002.cif
_cod_data_source_block           3c
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4347582
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
P301 P 0.08664(8) 0.68408(9) 0.31639(8) 0.0426(3) Uani 1 1 d . U . . .
P302 P 0.20460(8) 0.74409(9) 0.50753(8) 0.0427(3) Uani 1 1 d . U . . .
F11 F 0.6289(3) 0.4957(3) 0.0279(5) 0.172(2) Uani 1 1 d . U . . .
C11 C 0.5227(3) 0.8100(4) 0.0244(3) 0.0497(10) Uani 1 1 d . U . . .
H11 H 0.4540 0.7686 -0.0010 0.060 Uiso 1 1 calc R U . . .
Cl4 Cl -0.04511(9) 0.04992(10) -0.11481(9) 0.0607(3) Uani 1 1 d . U . . .
Cl3 Cl -0.10381(8) 0.08770(9) 0.09172(9) 0.0572(3) Uani 1 1 d . U . . .
N2 N 0.1237(3) 0.1388(3) 0.0712(3) 0.0514(9) Uani 1 1 d . U . . .
Cl2 Cl 0.62743(9) 1.01774(11) -0.08600(10) 0.0631(3) Uani 1 1 d . U . . .
Ru2 Ru 0.0000 0.0000 0.0000 0.04573(16) Uani 1 2 d S U P . .
N1 N 0.5628(2) 0.9078(3) 0.0371(2) 0.0447(8) Uani 1 1 d . U . . .
Ru1 Ru 0.5000 1.0000 0.0000 0.04091(15) Uani 1 2 d S U P . .
Cl1 Cl 0.60584(9) 1.15608(9) 0.13867(9) 0.0618(3) Uani 1 1 d . U . . .
F12 F 0.7172(4) 0.5891(4) 0.1689(4) 0.1448(17) Uani 1 1 d . U . . .
C12 C 0.5987(3) 0.7768(4) 0.0547(3) 0.0486(10) Uani 1 1 d . U . . .
N12 N 0.6641(3) 0.9420(3) 0.0770(3) 0.0478(9) Uani 1 1 d . U . . .
F13 F 0.7897(3) 0.5625(3) 0.0542(4) 0.1246(15) Uani 1 1 d . U . . .
C13 C 0.6035(4) 0.6815(4) 0.0514(4) 0.0595(12) Uani 1 1 d . U . . .
H13 H 0.5453 0.6213 0.0278 0.071 Uiso 1 1 calc R U . . .
F21 F 0.3928(6) 0.6309(5) 0.2611(8) 0.126(3) Uani 0.798(12) 1 d . U P A 1
F22 F 0.5125(7) 0.6108(5) 0.3319(6) 0.143(3) Uani 0.798(12) 1 d . U P A 1
F23 F 0.5078(6) 0.5802(5) 0.1886(5) 0.126(3) Uani 0.798(12) 1 d . U P A 1
F21A F 0.435(3) 0.5971(18) 0.1757(18) 0.119(7) Uani 0.202(12) 1 d . U P A 2
F22A F 0.5527(15) 0.5847(16) 0.273(2) 0.106(7) Uani 0.202(12) 1 d . U P A 2
F23A F 0.429(3) 0.636(2) 0.312(2) 0.104(7) Uani 0.202(12) 1 d . U P A 2
O803 O 0.4458(9) 0.2030(12) 0.3854(12) 0.177(6) Uani 0.5 1 d . U P . .
N300 N 0.1778(3) 0.7108(3) 0.3974(2) 0.0493(8) Uani 1 1 d . U . . .
C21 C 0.1320(3) 0.2374(3) 0.0917(3) 0.0546(11) Uani 1 1 d . U . . .
H21 H 0.0787 0.2592 0.0780 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7070(5) 0.5813(6) 0.0788(6) 0.0990(19) Uani 1 1 d . U . . .
C17 C 0.6899(3) 0.8655(4) 0.0886(3) 0.0470(10) Uani 1 1 d . U . . .
C16 C 0.7827(3) 0.8624(4) 0.1224(4) 0.0603(12) Uani 1 1 d . U . . .
H16 H 0.8417 0.9218 0.1460 0.072 Uiso 1 1 calc R U . . .
C15 C 0.7850(4) 0.7694(4) 0.1198(4) 0.0657(13) Uani 1 1 d . U . . .
H15 H 0.8465 0.7655 0.1423 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6970(4) 0.6803(4) 0.0841(4) 0.0636(13) Uani 1 1 d . U . . .
C22 C 0.2338(3) 0.3056(3) 0.1377(3) 0.0521(10) Uani 1 1 d . U . . .
N22 N 0.2179(3) 0.1394(3) 0.1035(3) 0.0534(9) Uani 1 1 d . U . . .
C23 C 0.2875(4) 0.4151(4) 0.1730(4) 0.0626(12) Uani 1 1 d . U . . .
H23 H 0.2539 0.4610 0.1705 0.075 Uiso 1 1 calc R U . . .
C24 C 0.3901(4) 0.4527(4) 0.2109(4) 0.0637(12) Uani 1 1 d . U . . .
H24A H 0.706(4) 1.000(4) 0.079(3) 0.062(14) Uiso 1 1 d . . . . .
C25 C 0.4407(4) 0.3836(4) 0.2147(4) 0.0697(14) Uani 1 1 d . U . . .
H25 H 0.5107 0.4114 0.2404 0.084 Uiso 1 1 calc R U . . .
H25A H 0.228(4) 0.077(4) 0.087(4) 0.073(16) Uiso 1 1 d . . . . .
C26 C 0.3919(3) 0.2782(4) 0.1824(4) 0.0646(13) Uani 1 1 d . U . . .
H26 H 0.4264 0.2334 0.1858 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2868(3) 0.2399(3) 0.1436(3) 0.0509(10) Uani 1 1 d . U . . .
C28 C 0.4499(5) 0.5675(5) 0.2446(5) 0.0881(17) Uani 1 1 d . U . . .
C303 C -0.0018(3) 0.5505(3) 0.2690(3) 0.0419(9) Uani 1 1 d . U . . .
C304 C 0.0328(4) 0.4708(4) 0.2685(3) 0.0564(11) Uani 1 1 d . U . . .
H304 H 0.1009 0.4870 0.2954 0.068 Uiso 1 1 calc R U . . .
C305 C -0.0338(4) 0.3667(4) 0.2280(4) 0.0617(12) Uani 1 1 d . U . . .
H305 H -0.0103 0.3135 0.2285 0.074 Uiso 1 1 calc R U . . .
C306 C -0.1329(4) 0.3415(4) 0.1876(3) 0.0592(12) Uani 1 1 d . U . . .
H306 H -0.1765 0.2709 0.1592 0.071 Uiso 1 1 calc R U . . .
C307 C -0.1686(4) 0.4190(4) 0.1886(4) 0.0646(13) Uani 1 1 d . U . . .
H307 H -0.2370 0.4015 0.1620 0.078 Uiso 1 1 calc R U . . .
C308 C -0.1038(4) 0.5242(4) 0.2289(3) 0.0580(12) Uani 1 1 d . U . . .
H308 H -0.1287 0.5769 0.2290 0.070 Uiso 1 1 calc R U . . .
C309 C 0.0132(3) 0.7737(4) 0.3491(3) 0.0520(10) Uani 1 1 d . U . . .
C310 C -0.0621(4) 0.7634(4) 0.3999(4) 0.0661(13) Uani 1 1 d . U . . .
H310 H -0.0754 0.7099 0.4176 0.079 Uiso 1 1 calc R U . . .
C311 C -0.1178(5) 0.8342(5) 0.4242(4) 0.0887(18) Uani 1 1 d . U . . .
H311 H -0.1682 0.8288 0.4586 0.106 Uiso 1 1 calc R U . . .
C312 C -0.0970(6) 0.9117(5) 0.3965(5) 0.101(2) Uani 1 1 d . U . . .
H312 H -0.1346 0.9583 0.4122 0.122 Uiso 1 1 calc R U . . .
C313 C -0.0247(6) 0.9228(5) 0.3477(5) 0.098(2) Uani 1 1 d . U . . .
H313 H -0.0123 0.9764 0.3303 0.118 Uiso 1 1 calc R U . . .
C314 C 0.0312(5) 0.8539(4) 0.3235(4) 0.0767(15) Uani 1 1 d . U . . .
H314 H 0.0816 0.8614 0.2896 0.092 Uiso 1 1 calc R U . . .
C315 C 0.1385(3) 0.6933(4) 0.2194(3) 0.0515(10) Uani 1 1 d . U . . .
C316 C 0.2396(4) 0.7511(5) 0.2348(4) 0.0785(16) Uani 1 1 d . U . . .
H316 H 0.2839 0.7777 0.2934 0.094 Uiso 1 1 calc R U . . .
C317 C 0.2750(5) 0.7695(6) 0.1633(5) 0.099(2) Uani 1 1 d . U . . .
H317 H 0.3433 0.8085 0.1741 0.119 Uiso 1 1 calc R U . . .
C319 C 0.2114(5) 0.7314(6) 0.0773(4) 0.096(2) Uani 1 1 d . U . . .
H319 H 0.2358 0.7461 0.0303 0.115 Uiso 1 1 calc R U . . .
C320 C 0.1115(5) 0.6716(6) 0.0600(4) 0.092(2) Uani 1 1 d . U . . .
H320 H 0.0684 0.6433 0.0004 0.111 Uiso 1 1 calc R U . . .
C321 C 0.0745(4) 0.6530(5) 0.1311(4) 0.0785(16) Uani 1 1 d . U . . .
H321 H 0.0062 0.6132 0.1195 0.094 Uiso 1 1 calc R U . . .
C322 C 0.2955(3) 0.8775(3) 0.5738(3) 0.0502(10) Uani 1 1 d . U . . .
C323 C 0.3559(4) 0.9143(4) 0.6634(3) 0.0641(13) Uani 1 1 d . U . . .
H323 H 0.3508 0.8689 0.6900 0.077 Uiso 1 1 calc R U . . .
C324 C 0.4231(4) 1.0175(5) 0.7129(4) 0.0806(16) Uani 1 1 d . U . . .
H324 H 0.4635 1.0414 0.7728 0.097 Uiso 1 1 calc R U . . .
C325 C 0.4311(5) 1.0847(5) 0.6749(5) 0.102(2) Uani 1 1 d . U . . .
H325 H 0.4768 1.1544 0.7088 0.122 Uiso 1 1 calc R U . . .
C326 C 0.3721(6) 1.0500(5) 0.5873(6) 0.117(3) Uani 1 1 d . U . . .
H326 H 0.3771 1.0964 0.5618 0.140 Uiso 1 1 calc R U . . .
C327 C 0.3054(5) 0.9471(4) 0.5366(4) 0.0847(18) Uani 1 1 d . U . . .
H327 H 0.2664 0.9238 0.4763 0.102 Uiso 1 1 calc R U . . .
C328 C 0.2603(3) 0.6534(3) 0.5221(3) 0.0467(10) Uani 1 1 d . U . . .
C329 C 0.2651(4) 0.6456(4) 0.6062(3) 0.0572(11) Uani 1 1 d . U . . .
H329 H 0.2386 0.6873 0.6556 0.069 Uiso 1 1 calc R U . . .
C330 C 0.3085(4) 0.5771(5) 0.6165(4) 0.0733(14) Uani 1 1 d . U . . .
H330 H 0.3123 0.5730 0.6732 0.088 Uiso 1 1 calc R U . . .
C331 C 0.3460(4) 0.5146(5) 0.5441(4) 0.0769(15) Uani 1 1 d . U . . .
H331 H 0.3744 0.4674 0.5513 0.092 Uiso 1 1 calc R U . . .
C332 C 0.3422(4) 0.5211(5) 0.4606(4) 0.0735(14) Uani 1 1 d . U . . .
H332 H 0.3685 0.4788 0.4115 0.088 Uiso 1 1 calc R U . . .
C333 C 0.2996(4) 0.5901(4) 0.4498(4) 0.0588(12) Uani 1 1 d . U . . .
H333 H 0.2971 0.5944 0.3932 0.071 Uiso 1 1 calc R U . . .
C334 C 0.0967(3) 0.7399(3) 0.5625(3) 0.0433(9) Uani 1 1 d . U . . .
C335 C 0.0832(4) 0.8297(4) 0.6345(3) 0.0553(11) Uani 1 1 d . U . . .
H335 H 0.1347 0.8958 0.6611 0.066 Uiso 1 1 calc R U . . .
C336 C -0.0823(4) 0.7252(4) 0.6289(4) 0.0667(13) Uani 1 1 d . U . . .
H336 H -0.1430 0.7207 0.6501 0.080 Uiso 1 1 calc R U . . .
C337 C -0.0695(4) 0.6345(4) 0.5591(4) 0.0637(12) Uani 1 1 d . U . . .
H337 H -0.1210 0.5685 0.5344 0.076 Uiso 1 1 calc R U . . .
C338 C 0.0192(3) 0.6410(4) 0.5259(3) 0.0533(11) Uani 1 1 d . U . . .
H338 H 0.0276 0.5794 0.4790 0.064 Uiso 1 1 calc R U . . .
C339 C -0.0063(4) 0.8213(4) 0.6668(4) 0.0648(13) Uani 1 1 d . U . . .
H339 H -0.0147 0.8821 0.7150 0.078 Uiso 1 1 calc R U . . .
C800 C 0.3403(7) 0.1689(9) 0.3878(8) 0.068(3) Uani 0.5 1 d . U P . .
C801 C 0.2779(11) 0.0702(11) 0.3308(10) 0.116(5) Uani 0.5 1 d . U P . .
H80A H 0.2470 0.0652 0.2722 0.174 Uiso 0.5 1 calc R U P . .
H80B H 0.2256 0.0523 0.3623 0.174 Uiso 0.5 1 calc R U P . .
H80C H 0.3156 0.0212 0.3165 0.174 Uiso 0.5 1 calc R U P . .
C802 C 0.3121(11) 0.2251(15) 0.4401(15) 0.176(10) Uani 0.5 1 d . U P . .
H80D H 0.2389 0.2014 0.4213 0.265 Uiso 0.5 1 calc R U P . .
H80E H 0.3403 0.2941 0.4444 0.265 Uiso 0.5 1 calc R U P . .
H80F H 0.3316 0.2301 0.5015 0.265 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
N300 P301 C315 108.0(2) . .
N300 P301 C303 112.3(2) . .
C315 P301 C303 107.7(2) . .
N300 P301 C309 115.9(2) . .
C315 P301 C309 105.3(2) . .
C303 P301 C309 107.2(2) . .
N300 P302 C334 114.52(19) . .
N300 P302 C322 110.0(2) . .
C334 P302 C322 108.0(2) . .
N300 P302 C328 109.5(2) . .
C334 P302 C328 106.04(19) . .
C322 P302 C328 108.5(2) . .
N1 C11 C12 110.5(4) . .
N1 C11 H11 124.8 . .
C12 C11 H11 124.8 . .
C21 N2 N22 107.5(4) . .
C21 N2 Ru2 130.3(3) . .
N22 N2 Ru2 122.2(3) . .
N2 Ru2 N2 180.0 . 2
N2 Ru2 Cl3 90.39(10) . .
N2 Ru2 Cl3 89.61(10) 2 .
N2 Ru2 Cl3 89.61(10) . 2
N2 Ru2 Cl3 90.39(10) 2 2
Cl3 Ru2 Cl3 180.0 . 2
N2 Ru2 Cl4 89.31(11) . 2
N2 Ru2 Cl4 90.69(11) 2 2
Cl3 Ru2 Cl4 91.31(4) . 2
Cl3 Ru2 Cl4 88.69(4) 2 2
N2 Ru2 Cl4 90.69(11) . .
N2 Ru2 Cl4 89.31(11) 2 .
Cl3 Ru2 Cl4 88.69(4) . .
Cl3 Ru2 Cl4 91.31(4) 2 .
Cl4 Ru2 Cl4 180.0 2 .
C11 N1 N12 107.3(3) . .
C11 N1 Ru1 131.2(3) . .
N12 N1 Ru1 121.3(3) . .
N1 Ru1 N1 180.0 2_675 .
N1 Ru1 Cl2 90.90(9) 2_675 .
N1 Ru1 Cl2 89.10(9) . .
N1 Ru1 Cl2 89.11(9) 2_675 2_675
N1 Ru1 Cl2 90.90(9) . 2_675
Cl2 Ru1 Cl2 180.0 . 2_675
N1 Ru1 Cl1 90.33(10) 2_675 2_675
N1 Ru1 Cl1 89.67(10) . 2_675
Cl2 Ru1 Cl1 90.13(5) . 2_675
Cl2 Ru1 Cl1 89.87(5) 2_675 2_675
N1 Ru1 Cl1 89.67(10) 2_675 .
N1 Ru1 Cl1 90.33(10) . .
Cl2 Ru1 Cl1 89.87(5) . .
Cl2 Ru1 Cl1 90.13(5) 2_675 .
Cl1 Ru1 Cl1 180.00(6) 2_675 .
C13 C12 C11 136.0(4) . .
C13 C12 C17 119.1(4) . .
C11 C12 C17 104.7(4) . .
C17 N12 N1 111.2(3) . .
C17 N12 H24A 127(3) . .
N1 N12 H24A 120(3) . .
C14 C13 C12 117.6(4) . .
C14 C13 H13 121.2 . .
C12 C13 H13 121.2 . .
P301 N300 P302 141.2(2) . .
N2 C21 C22 110.0(4) . .
N2 C21 H21 125.0 . .
C22 C21 H21 125.0 . .
F11 C18 F13 109.4(7) . .
F11 C18 F12 103.3(6) . .
F13 C18 F12 102.3(5) . .
F11 C18 C14 115.5(5) . .
F13 C18 C14 114.7(6) . .
F12 C18 C14 110.2(6) . .
N12 C17 C16 131.7(4) . .
N12 C17 C12 106.3(3) . .
C16 C17 C12 122.0(4) . .
C15 C16 C17 117.7(4) . .
C15 C16 H16 121.1 . .
C17 C16 H16 121.1 . .
C16 C15 C14 121.3(4) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C13 C14 C15 122.2(5) . .
C13 C14 C18 119.9(5) . .
C15 C14 C18 117.8(5) . .
C27 C22 C23 118.9(4) . .
C27 C22 C21 105.6(4) . .
C23 C22 C21 135.5(4) . .
C27 N22 N2 110.3(4) . .
C27 N22 H25A 129(3) . .
N2 N22 H25A 119(3) . .
C24 C23 C22 118.5(5) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C25 120.7(5) . .
C23 C24 C28 119.7(6) . .
C25 C24 C28 119.6(5) . .
C26 C25 C24 122.7(5) . .
C26 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
C25 C26 C27 116.6(5) . .
C25 C26 H26 121.7 . .
C27 C26 H26 121.7 . .
N22 C27 C22 106.6(4) . .
N22 C27 C26 130.7(4) . .
C22 C27 C26 122.6(4) . .
F23 C28 F21 109.7(8) . .
F23 C28 F22 106.2(7) . .
F21 C28 F22 102.7(7) . .
F23A C28 F21A 100.5(19) . .
F23A C28 F22A 106.0(18) . .
F21A C28 F22A 110.7(18) . .
F23A C28 C24 117.8(14) . .
F23 C28 C24 113.2(6) . .
F21 C28 C24 113.9(6) . .
F22 C28 C24 110.4(6) . .
F21A C28 C24 112.3(10) . .
F22A C28 C24 109.2(11) . .
C304 C303 C308 118.9(4) . .
C304 C303 P301 119.6(3) . .
C308 C303 P301 121.4(3) . .
C303 C304 C305 119.9(4) . .
C303 C304 H304 120.0 . .
C305 C304 H304 120.0 . .
C306 C305 C304 120.8(5) . .
C306 C305 H305 119.6 . .
C304 C305 H305 119.6 . .
C305 C306 C307 120.1(5) . .
C305 C306 H306 119.9 . .
C307 C306 H306 119.9 . .
C306 C307 C308 120.6(5) . .
C306 C307 H307 119.7 . .
C308 C307 H307 119.7 . .
C307 C308 C303 119.7(4) . .
C307 C308 H308 120.1 . .
C303 C308 H308 120.1 . .
C314 C309 C310 119.1(5) . .
C314 C309 P301 120.1(4) . .
C310 C309 P301 120.8(4) . .
C309 C310 C311 119.4(5) . .
C309 C310 H310 120.3 . .
C311 C310 H310 120.3 . .
C312 C311 C310 118.9(6) . .
C312 C311 H311 120.6 . .
C310 C311 H311 120.6 . .
C313 C312 C311 122.4(6) . .
C313 C312 H312 118.8 . .
C311 C312 H312 118.8 . .
C312 C313 C314 119.4(6) . .
C312 C313 H313 120.3 . .
C314 C313 H313 120.3 . .
C313 C314 C309 120.7(6) . .
C313 C314 H314 119.7 . .
C309 C314 H314 119.7 . .
C316 C315 C321 118.9(4) . .
C316 C315 P301 120.6(4) . .
C321 C315 P301 120.0(4) . .
C315 C316 C317 119.9(5) . .
C315 C316 H316 120.0 . .
C317 C316 H316 120.0 . .
C319 C317 C316 121.0(6) . .
C319 C317 H317 119.5 . .
C316 C317 H317 119.5 . .
C317 C319 C320 119.9(5) . .
C317 C319 H319 120.1 . .
C320 C319 H319 120.1 . .
C319 C320 C321 119.9(6) . .
C319 C320 H320 120.0 . .
C321 C320 H320 120.0 . .
C320 C321 C315 120.4(5) . .
C320 C321 H321 119.8 . .
C315 C321 H321 119.8 . .
C327 C322 C323 118.2(4) . .
C327 C322 P302 120.0(4) . .
C323 C322 P302 121.8(4) . .
C324 C323 C322 120.3(5) . .
C324 C323 H323 119.9 . .
C322 C323 H323 119.9 . .
C325 C324 C323 120.4(6) . .
C325 C324 H324 119.8 . .
C323 C324 H324 119.8 . .
C324 C325 C326 120.0(6) . .
C324 C325 H325 120.0 . .
C326 C325 H325 120.0 . .
C325 C326 C327 120.3(6) . .
C325 C326 H326 119.9 . .
C327 C326 H326 119.9 . .
C326 C327 C322 120.8(6) . .
C326 C327 H327 119.6 . .
C322 C327 H327 119.6 . .
C333 C328 C329 118.6(4) . .
C333 C328 P302 120.4(3) . .
C329 C328 P302 121.0(3) . .
C330 C329 C328 120.2(5) . .
C330 C329 H329 119.9 . .
C328 C329 H329 119.9 . .
C331 C330 C329 120.4(5) . .
C331 C330 H330 119.8 . .
C329 C330 H330 119.8 . .
C330 C331 C332 120.3(5) . .
C330 C331 H331 119.8 . .
C332 C331 H331 119.8 . .
C333 C332 C331 119.8(5) . .
C333 C332 H332 120.1 . .
C331 C332 H332 120.1 . .
C332 C333 C328 120.7(5) . .
C332 C333 H333 119.7 . .
C328 C333 H333 119.7 . .
C335 C334 C338 118.6(4) . .
C335 C334 P302 123.8(3) . .
C338 C334 P302 117.6(3) . .
C339 C335 C334 120.3(5) . .
C339 C335 H335 119.9 . .
C334 C335 H335 119.9 . .
C339 C336 C337 120.0(5) . .
C339 C336 H336 120.0 . .
C337 C336 H336 120.0 . .
C336 C337 C338 120.2(5) . .
C336 C337 H337 119.9 . .
C338 C337 H337 119.9 . .
C337 C338 C334 120.2(4) . .
C337 C338 H338 119.9 . .
C334 C338 H338 119.9 . .
C336 C339 C335 120.7(5) . .
C336 C339 H339 119.7 . .
C335 C339 H339 119.7 . .
C802 C800 C801 118.9(14) . .
C802 C800 O803 118.4(14) . .
C801 C800 O803 122.6(12) . .
C800 C801 H80A 109.5 . .
C800 C801 H80B 109.5 . .
H80A C801 H80B 109.5 . .
C800 C801 H80C 109.5 . .
H80A C801 H80C 109.5 . .
H80B C801 H80C 109.5 . .
C800 C802 H80D 109.5 . .
C800 C802 H80E 109.5 . .
H80D C802 H80E 109.5 . .
C800 C802 H80F 109.5 . .
H80D C802 H80F 109.5 . .
H80E C802 H80F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P301 N300 1.571(4) .
P301 C315 1.796(4) .
P301 C303 1.798(4) .
P301 C309 1.802(5) .
P302 N300 1.580(4) .
P302 C334 1.796(4) .
P302 C322 1.798(4) .
P302 C328 1.801(4) .
F11 C18 1.292(7) .
C11 N1 1.316(5) .
C11 C12 1.414(6) .
C11 H11 0.9300 .
Cl4 Ru2 2.3547(12) .
Cl3 Ru2 2.3497(10) .
N2 C21 1.313(5) .
N2 N22 1.367(5) .
N2 Ru2 2.057(3) .
Cl2 Ru1 2.3513(11) .
Ru2 N2 2.057(3) 2
Ru2 Cl3 2.3498(10) 2
Ru2 Cl4 2.3547(12) 2
N1 N12 1.360(5) .
N1 Ru1 2.056(3) .
Ru1 N1 2.056(3) 2_675
Ru1 Cl2 2.3514(11) 2_675
Ru1 Cl1 2.3575(12) 2_675
Ru1 Cl1 2.3575(12) .
F12 C18 1.380(9) .
C12 C13 1.403(6) .
C12 C17 1.416(6) .
N12 C17 1.352(5) .
N12 H24A 0.88(5) .
F13 C18 1.301(8) .
C13 C14 1.372(6) .
C13 H13 0.9300 .
F21 C28 1.336(9) .
F22 C28 1.354(9) .
F23 C28 1.287(8) .
F21A C28 1.37(2) .
F22A C28 1.39(2) .
F23A C28 1.22(3) .
O803 C800 1.430(14) .
C21 C22 1.411(6) .
C21 H21 0.9300 .
C18 C14 1.471(8) .
C17 C16 1.380(6) .
C16 C15 1.364(7) .
C16 H16 0.9300 .
C15 C14 1.391(7) .
C15 H15 0.9300 .
C22 C27 1.393(6) .
C22 C23 1.408(6) .
N22 C27 1.358(6) .
N22 H25A 0.89(5) .
C23 C24 1.366(7) .
C23 H23 0.9300 .
C24 C25 1.402(8) .
C24 C28 1.494(8) .
C25 C26 1.351(7) .
C25 H25 0.9300 .
C26 C27 1.399(6) .
C26 H26 0.9300 .
C303 C304 1.380(6) .
C303 C308 1.389(6) .
C304 C305 1.384(7) .
C304 H304 0.9300 .
C305 C306 1.355(7) .
C305 H305 0.9300 .
C306 C307 1.357(7) .
C306 H306 0.9300 .
C307 C308 1.387(7) .
C307 H307 0.9300 .
C308 H308 0.9300 .
C309 C314 1.385(7) .
C309 C310 1.388(7) .
C310 C311 1.399(7) .
C310 H310 0.9300 .
C311 C312 1.372(9) .
C311 H311 0.9300 .
C312 C313 1.336(10) .
C312 H312 0.9300 .
C313 C314 1.379(8) .
C313 H313 0.9300 .
C314 H314 0.9300 .
C315 C316 1.376(7) .
C315 C321 1.384(7) .
C316 C317 1.380(7) .
C316 H316 0.9300 .
C317 C319 1.358(9) .
C317 H317 0.9300 .
C319 C320 1.367(8) .
C319 H319 0.9300 .
C320 C321 1.382(7) .
C320 H320 0.9300 .
C321 H321 0.9300 .
C322 C327 1.379(7) .
C322 C323 1.388(6) .
C323 C324 1.374(7) .
C323 H323 0.9300 .
C324 C325 1.359(8) .
C324 H324 0.9300 .
C325 C326 1.362(9) .
C325 H325 0.9300 .
C326 C327 1.369(8) .
C326 H326 0.9300 .
C327 H327 0.9300 .
C328 C333 1.380(6) .
C328 C329 1.392(6) .
C329 C330 1.367(7) .
C329 H329 0.9300 .
C330 C331 1.360(8) .
C330 H330 0.9300 .
C331 C332 1.374(8) .
C331 H331 0.9300 .
C332 C333 1.369(7) .
C332 H332 0.9300 .
C333 H333 0.9300 .
C334 C335 1.386(6) .
C334 C338 1.397(6) .
C335 C339 1.379(7) .
C335 H335 0.9300 .
C336 C339 1.360(7) .
C336 C337 1.376(7) .
C336 H336 0.9300 .
C337 C338 1.376(6) .
C337 H337 0.9300 .
C338 H338 0.9300 .
C339 H339 0.9300 .
C800 C802 1.069(17) .
C800 C801 1.320(16) .
C801 H80A 0.9600 .
C801 H80B 0.9600 .
C801 H80C 0.9600 .
C802 H80D 0.9600 .
C802 H80E 0.9600 .
C802 H80F 0.9600 .
