#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:50:11 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705169.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_7705169
loop_
_publ_author_name
'Oliveira, Katia M.'
'Honorato, João'
'Gonçalves, Guilherme R'
'Cominetti, Marcia R.'
'Batista, Alzir A.'
'Correa, Rodrigo S.'
_publ_section_title
;
 Ru(II)/diclofenac-based complexes: DNA, BSA interaction and their
 anticancer evaluation against lung and breast tumor cells.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12643
_journal_page_last               12652
_journal_paper_doi               10.1039/d0dt01591a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(C51 H44 Cl2 N3 O2 P2 Ru), 2(F6 P), H2 O'
_chemical_formula_sum            'C51 H45 Cl2 F6 N3 O2.5 P3 Ru'
_chemical_formula_weight         1118.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-30T14:39:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                106.108(2)
_cell_angle_beta                 107.431(2)
_cell_angle_gamma                90.415(3)
_cell_formula_units_Z            4
_cell_length_a                   16.821(3)
_cell_length_b                   17.342(3)
_cell_length_c                   18.540(3)
_cell_measurement_reflns_used    19383
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.2
_cell_volume                     4933.2(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         1\mS
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.204
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       Block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         19383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+4.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0
_reflns_number_gt                17620
_reflns_number_total             19383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01591a2.cif
_cod_data_source_block           11032
_cod_depositor_comments
'Adding full bibliography for 7705169--7705171.cif.'
_cod_original_cell_volume        4933.1(13)
_cod_original_formula_sum        'C51 H45 Cl2 F6 N3 O2.50 P3 Ru'
_cod_database_code               7705169
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.947
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_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
Ru2 Ru 0.15478(2) 0.19562(2) -0.08503(2) 0.01397(4) Uani 1 1 d . . . . .
Ru1 Ru 0.36094(2) -0.22210(2) -0.42918(2) 0.01357(4) Uani 1 1 d . . . . .
P3 P 0.20690(3) 0.11061(3) -0.01481(3) 0.01626(10) Uani 1 1 d . . . . .
P2 P 0.50222(3) -0.18450(3) -0.38703(3) 0.01639(10) Uani 1 1 d . . . . .
P4 P 0.03711(3) 0.11068(3) -0.16392(3) 0.01680(10) Uani 1 1 d . . . . .
P1 P 0.34011(3) -0.19247(3) -0.54319(3) 0.01964(10) Uani 1 1 d . . . . .
Cl4 Cl -0.01985(4) 0.58454(3) -0.19119(4) 0.03482(12) Uani 1 1 d . . . . .
Cl1 Cl 0.33083(4) -0.25256(4) -0.02407(3) 0.03777(13) Uani 1 1 d . . . . .
P6 P 0.53940(3) 0.32728(3) -0.20560(3) 0.02541(12) Uani 1 1 d . . . . .
Cl2 Cl 0.33941(4) -0.42483(3) -0.31275(3) 0.03179(12) Uani 1 1 d . . . . .
P5 P 0.15304(4) 0.30940(4) -0.55882(4) 0.03086(13) Uani 1 1 d . . . . .
Cl3 Cl 0.18691(4) 0.35258(4) -0.24663(4) 0.03837(13) Uani 1 1 d . . . . .
O4 O 0.08387(8) 0.26873(8) -0.02083(8) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.33782(8) -0.11753(8) -0.34544(8) 0.0174(3) Uani 1 1 d . . . . .
O1 O 0.36904(8) -0.22610(8) -0.30943(7) 0.0163(3) Uani 1 1 d . . . . .
F8 F 0.55037(10) 0.28406(10) -0.13779(9) 0.0497(4) Uani 1 1 d . . . . .
O3 O 0.09162(8) 0.29240(8) -0.12800(8) 0.0187(3) Uani 1 1 d . . . . .
F10 F 0.49515(10) 0.24429(9) -0.26923(9) 0.0450(4) Uani 1 1 d . . . . .
F9 F 0.45058(10) 0.35065(9) -0.19765(11) 0.0536(4) Uani 1 1 d . . . . .
F13 F 0.52854(11) 0.36842(11) -0.27425(10) 0.0558(4) Uani 1 1 d . . . . .
F11 F 0.62780(9) 0.30201(12) -0.21317(11) 0.0583(5) Uani 1 1 d . . . . .
N3 N 0.23544(9) -0.26715(10) -0.45716(9) 0.0171(3) Uani 1 1 d . . . . .
F12 F 0.58375(13) 0.40896(10) -0.14108(10) 0.0649(5) Uani 1 1 d . . . . .
N6 N 0.25826(10) 0.28335(9) -0.02611(9) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.36325(10) -0.34053(10) -0.48859(9) 0.0178(3) Uani 1 1 d . . . . .
N5 N 0.23332(10) 0.15796(9) -0.15238(9) 0.0174(3) Uani 1 1 d . . . . .
N4 N 0.07356(10) 0.44296(10) -0.16234(9) 0.0206(3) Uani 1 1 d . . . . .
H4 H 0.077602 0.395513 -0.16924 0.031 Uiso 1 1 d R U . . .
N1 N 0.32812(10) -0.27335(10) -0.18982(10) 0.0215(3) Uani 1 1 d . . . . .
H1 H 0.349092 -0.274728 -0.226058 0.032 Uiso 1 1 d R U . . .
O1W O 0.41374(11) 0.36235(13) -0.43180(11) 0.0514(5) Uani 1 1 d . . . . .
H1WA H 0.364766 0.360147 -0.446073 0.077 Uiso 1 1 d R U . . .
H1WB H 0.424588 0.357222 -0.385864 0.077 Uiso 1 1 d R U . . .
C20 C 0.22058(12) -0.34824(12) -0.48818(11) 0.0195(4) Uani 1 1 d . . . . .
C211 C 0.56456(12) -0.25389(11) -0.33923(11) 0.0179(4) Uani 1 1 d . . . . .
C28 C 0.10959(12) 0.48797(11) -0.08217(11) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.24519(12) -0.16810(12) -0.22395(11) 0.0210(4) Uani 1 1 d . . . . .
C27 C 0.08932(12) 0.46077(11) -0.02466(11) 0.0181(4) Uani 1 1 d . . . . .
C321 C 0.18571(12) 0.12175(12) 0.07848(11) 0.0207(4) Uani 1 1 d . . . . .
C46 C 0.31907(12) 0.27752(11) -0.06093(11) 0.0193(4) Uani 1 1 d . . . . .
C19 C 0.29200(12) -0.38944(12) -0.50472(11) 0.0203(4) Uani 1 1 d . . . . .
C221 C 0.53308(11) -0.08862(12) -0.30806(12) 0.0197(4) Uani 1 1 d . . . . .
C212 C 0.52566(12) -0.31180(12) -0.31820(11) 0.0213(4) Uani 1 1 d . . . . .
H212 H 0.467651 -0.316975 -0.330959 0.026 Uiso 1 1 calc R U . . .
C32 C 0.12934(12) 0.50073(12) 0.05464(12) 0.0216(4) Uani 1 1 d . . . . .
H32 H 0.117454 0.482139 0.093118 0.026 Uiso 1 1 calc R U . . .
C421 C 0.01420(12) 0.10202(12) -0.26949(11) 0.0211(4) Uani 1 1 d . . . . .
C45 C 0.30539(12) 0.20738(12) -0.13128(12) 0.0201(4) Uani 1 1 d . . . . .
C25 C 0.06751(11) 0.31239(11) -0.06701(11) 0.0175(4) Uani 1 1 d . . . . .
C312 C 0.36697(12) 0.18261(13) 0.07978(12) 0.0229(4) Uani 1 1 d . . . . .
H312 H 0.340272 0.214214 0.113067 0.027 Uiso 1 1 calc R U . . .
C2 C 0.32356(12) -0.12100(11) -0.22038(11) 0.0195(4) Uani 1 1 d . . . . .
H2A H 0.313933 -0.064804 -0.214299 0.023 Uiso 1 1 calc R U . . .
H2B H 0.369597 -0.123742 -0.175057 0.023 Uiso 1 1 calc R U . . .
C31 C 0.18650(13) 0.56759(13) 0.07763(12) 0.0249(4) Uani 1 1 d . . . . .
H31 H 0.213514 0.593035 0.130972 0.03 Uiso 1 1 calc R U . . .
C216 C 0.65163(12) -0.24884(12) -0.32119(12) 0.0232(4) Uani 1 1 d . . . . .
H216 H 0.678663 -0.21144 -0.335668 0.028 Uiso 1 1 calc R U . . .
C29 C 0.16516(13) 0.55671(12) -0.05891(12) 0.0247(4) Uani 1 1 d . . . . .
H29 H 0.176881 0.576195 -0.096946 0.03 Uiso 1 1 calc R U . . .
C225 C 0.55821(13) -0.01593(14) -0.17064(13) 0.0289(5) Uani 1 1 d . . . . .
H225 H 0.56317 -0.016397 -0.119444 0.035 Uiso 1 1 calc R U . . .
C8 C 0.16733(13) -0.14037(12) -0.24791(13) 0.0256(4) Uani 1 1 d . . . . .
H8 H 0.163395 -0.093392 -0.263121 0.031 Uiso 1 1 calc R U . . .
C23 C 0.09313(13) -0.25990(14) -0.45931(13) 0.0288(5) Uani 1 1 d . . . . .
H23 H 0.050871 -0.22871 -0.44889 0.035 Uiso 1 1 calc R U . . .
C33 C 0.08218(13) 0.46894(12) -0.22505(11) 0.0228(4) Uani 1 1 d . . . . .
C116 C 0.17325(12) -0.25014(14) -0.63105(12) 0.0242(4) Uani 1 1 d . . . . .
H116 H 0.159373 -0.201783 -0.602766 0.029 Uiso 1 1 calc R U . . .
C41 C 0.22015(12) 0.09216(11) -0.21542(11) 0.0203(4) Uani 1 1 d . . . . .
H41 H 0.171845 0.05752 -0.23008 0.024 Uiso 1 1 calc R U . . .
C215 C 0.69809(13) -0.29913(13) -0.28186(12) 0.0268(4) Uani 1 1 d . . . . .
H215 H 0.756006 -0.295143 -0.27007 0.032 Uiso 1 1 calc R U . . .
C44 C 0.36202(14) 0.19123(13) -0.17377(13) 0.0283(5) Uani 1 1 d . . . . .
H44 H 0.410357 0.225974 -0.158558 0.034 Uiso 1 1 calc R U . . .
C26 C 0.02596(12) 0.38820(11) -0.04831(12) 0.0191(4) Uani 1 1 d . . . . .
H26A H 0.003635 0.389824 -0.005415 0.023 Uiso 1 1 calc R U . . .
H26B H -0.020124 0.389365 -0.094251 0.023 Uiso 1 1 calc R U . . .
C115 C 0.11054(13) -0.31014(14) -0.68221(12) 0.0278(5) Uani 1 1 d . . . . .
H115 H 0.054727 -0.301698 -0.687967 0.033 Uiso 1 1 calc R U . . .
C1 C 0.34571(11) -0.15552(11) -0.29473(11) 0.0162(4) Uani 1 1 d . . . . .
C231 C 0.55558(12) -0.17310(14) -0.45736(12) 0.0254(4) Uani 1 1 d . . . . .
H23A H 0.606698 -0.137597 -0.427967 0.03 Uiso 1 1 calc R U . . .
H23B H 0.571521 -0.225399 -0.481098 0.03 Uiso 1 1 calc R U . . .
C431 C 0.03168(13) 0.00413(12) -0.16575(12) 0.0245(4) Uani 1 1 d . . . . .
H43A H -0.026872 -0.015698 -0.181444 0.029 Uiso 1 1 calc R U . . .
H43B H 0.054091 -0.025981 -0.206526 0.029 Uiso 1 1 calc R U . . .
C4 C 0.24995(13) -0.24129(12) -0.20521(12) 0.0218(4) Uani 1 1 d . . . . .
C311 C 0.32082(12) 0.11938(12) 0.01447(11) 0.0203(4) Uani 1 1 d . . . . .
C226 C 0.54034(12) -0.08780(12) -0.23133(12) 0.0226(4) Uani 1 1 d . . . . .
H226 H 0.533133 -0.136119 -0.220427 0.027 Uiso 1 1 calc R U . . .
C10 C 0.34678(13) -0.34144(13) -0.08756(13) 0.0274(4) Uani 1 1 d . . . . .
C18 C 0.28764(14) -0.47250(13) -0.53732(12) 0.0276(4) Uani 1 1 d . . . . .
H18 H 0.239968 -0.505017 -0.544667 0.033 Uiso 1 1 calc R U . . .
C24 C 0.17260(12) -0.22432(13) -0.44334(12) 0.0225(4) Uani 1 1 d . . . . .
H24 H 0.183013 -0.16858 -0.422213 0.027 Uiso 1 1 calc R U . . .
C331 C 0.17599(15) 0.00259(12) -0.06333(13) 0.0290(5) Uani 1 1 d . . . . .
H33A H 0.19438 -0.014413 -0.109676 0.035 Uiso 1 1 calc R U . . .
H33B H 0.202699 -0.027758 -0.02741 0.035 Uiso 1 1 calc R U . . .
C9 C 0.33991(12) -0.34333(12) -0.16497(12) 0.0222(4) Uani 1 1 d . . . . .
C49 C 0.39585(13) 0.39777(13) 0.03546(13) 0.0278(5) Uani 1 1 d . . . . .
H49 H 0.442046 0.436092 0.056325 0.033 Uiso 1 1 calc R U . . .
C48 C 0.38907(13) 0.33371(13) -0.03070(13) 0.0253(4) Uani 1 1 d . . . . .
H48 H 0.430795 0.328227 -0.054729 0.03 Uiso 1 1 calc R U . . .
C14 C 0.35063(13) -0.41677(13) -0.21432(12) 0.0249(4) Uani 1 1 d . . . . .
C50 C 0.33297(13) 0.40418(12) 0.07031(12) 0.0258(4) Uani 1 1 d . . . . .
H50 H 0.335949 0.447096 0.114536 0.031 Uiso 1 1 calc R U . . .
C322 C 0.12543(13) 0.16922(13) 0.09960(13) 0.0261(4) Uani 1 1 d . . . . .
H322 H 0.095498 0.197973 0.066598 0.031 Uiso 1 1 calc R U . . .
C214 C 0.65886(13) -0.35506(13) -0.26010(12) 0.0263(4) Uani 1 1 d . . . . .
H214 H 0.690368 -0.388173 -0.233167 0.032 Uiso 1 1 calc R U . . .
C30 C 0.20304(13) 0.59617(13) 0.02049(13) 0.0271(4) Uani 1 1 d . . . . .
H30 H 0.239856 0.642223 0.035521 0.033 Uiso 1 1 calc R U . . .
C213 C 0.57243(13) -0.36180(13) -0.27846(12) 0.0253(4) Uani 1 1 d . . . . .
H213 H 0.545819 -0.399691 -0.264213 0.03 Uiso 1 1 calc R U . . .
C426 C -0.03795(13) 0.03765(15) -0.32825(13) 0.0298(5) Uani 1 1 d . . . . .
H426 H -0.062241 -0.002037 -0.314336 0.036 Uiso 1 1 calc R U . . .
C6 C 0.10132(14) -0.25021(13) -0.22575(15) 0.0336(5) Uani 1 1 d . . . . .
H6 H 0.053725 -0.276533 -0.224269 0.04 Uiso 1 1 calc R U . . .
C114 C 0.13039(14) -0.38219(15) -0.72457(13) 0.0309(5) Uani 1 1 d . . . . .
H114 H 0.088101 -0.42205 -0.758711 0.037 Uiso 1 1 calc R U . . .
C5 C 0.17792(14) -0.28029(13) -0.20401(14) 0.0290(5) Uani 1 1 d . . . . .
H5 H 0.181391 -0.327043 -0.18842 0.035 Uiso 1 1 calc R U . . .
C7 C 0.09516(14) -0.18114(13) -0.24969(15) 0.0317(5) Uani 1 1 d . . . . .
H7 H 0.043296 -0.162241 -0.266772 0.038 Uiso 1 1 calc R U . . .
C11 C 0.36552(14) -0.40803(15) -0.06012(14) 0.0321(5) Uani 1 1 d . . . . .
H11 H 0.370512 -0.404959 -0.008042 0.038 Uiso 1 1 calc R U . . .
C15 C 0.42667(13) -0.37499(13) -0.51166(11) 0.0225(4) Uani 1 1 d . . . . .
H15 H 0.474793 -0.342266 -0.50262 0.027 Uiso 1 1 calc R U . . .
C425 C -0.05390(15) 0.03243(16) -0.40767(13) 0.0375(6) Uani 1 1 d . . . . .
H425 H -0.088655 -0.010828 -0.446531 0.045 Uiso 1 1 calc R U . . .
C51 C 0.26571(12) 0.34556(12) 0.03809(12) 0.0212(4) Uani 1 1 d . . . . .
H51 H 0.223944 0.349502 0.061983 0.025 Uiso 1 1 calc R U . . .
C21 C 0.14142(13) -0.38743(14) -0.50598(13) 0.0278(5) Uani 1 1 d . . . . .
H21 H 0.131766 -0.443154 -0.527687 0.033 Uiso 1 1 calc R U . . .
C422 C 0.04944(13) 0.16098(13) -0.29197(12) 0.0245(4) Uani 1 1 d . . . . .
H422 H 0.084179 0.204448 -0.253413 0.029 Uiso 1 1 calc R U . . .
C42 C 0.27418(14) 0.07339(13) -0.25928(13) 0.0260(4) Uani 1 1 d . . . . .
H42 H 0.262181 0.027365 -0.302459 0.031 Uiso 1 1 calc R U . . .
C113 C 0.21356(14) -0.39487(15) -0.71602(12) 0.0306(5) Uani 1 1 d . . . . .
H113 H 0.22707 -0.443531 -0.744126 0.037 Uiso 1 1 calc R U . . .
C326 C 0.22925(13) 0.07844(14) 0.12816(13) 0.0284(5) Uani 1 1 d . . . . .
H326 H 0.269419 0.046209 0.114284 0.034 Uiso 1 1 calc R U . . .
C43 C 0.34659(14) 0.12388(14) -0.23829(14) 0.0320(5) Uani 1 1 d . . . . .
H43 H 0.384007 0.112609 -0.267092 0.038 Uiso 1 1 calc R U . . .
C325 C 0.21305(15) 0.08309(16) 0.19837(13) 0.0345(5) Uani 1 1 d . . . . .
H325 H 0.242252 0.053857 0.231217 0.041 Uiso 1 1 calc R U . . .
C324 C 0.15384(14) 0.13089(15) 0.21947(13) 0.0335(5) Uani 1 1 d . . . . .
H324 H 0.143488 0.13433 0.26675 0.04 Uiso 1 1 calc R U . . .
C323 C 0.10985(15) 0.17369(14) 0.17033(14) 0.0327(5) Uani 1 1 d . . . . .
H323 H 0.069642 0.205661 0.184497 0.039 Uiso 1 1 calc R U . . .
C224 C 0.56869(14) 0.05664(14) -0.18608(15) 0.0342(5) Uani 1 1 d . . . . .
H224 H 0.580087 0.104913 -0.145525 0.041 Uiso 1 1 calc R U . A 1
C112 C 0.27677(13) -0.33511(14) -0.66559(12) 0.0270(5) Uani 1 1 d . . . . .
H112 H 0.332383 -0.343658 -0.660852 0.032 Uiso 1 1 calc R U . . .
C411 C -0.06063(12) 0.14293(12) -0.14650(12) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.36921(14) -0.48404(14) -0.18851(15) 0.0318(5) Uani 1 1 d . . . . .
H13 H 0.376564 -0.531961 -0.222766 0.038 Uiso 1 1 calc R U . . .
C122 C 0.31613(14) -0.03169(14) -0.47576(15) 0.0320(5) Uani 1 1 d . . . . .
H122 H 0.337568 -0.042217 -0.427409 0.038 Uiso 1 1 calc R U . . .
C17 C 0.35409(15) -0.50655(14) -0.55872(13) 0.0322(5) Uani 1 1 d . . . . .
H17 H 0.352207 -0.562076 -0.579936 0.039 Uiso 1 1 calc R U . . .
C222 C 0.54424(15) -0.01509(14) -0.32275(15) 0.0330(5) Uani 1 1 d . . . . .
H222 H 0.539651 -0.014254 -0.373772 0.04 Uiso 1 1 calc R U . B 1
C12 C 0.37664(14) -0.47891(15) -0.11122(15) 0.0351(5) Uani 1 1 d . . . . .
H12 H 0.389317 -0.523748 -0.093245 0.042 Uiso 1 1 calc R U . . .
C424 C -0.01849(15) 0.09098(16) -0.42906(13) 0.0345(5) Uani 1 1 d . . . . .
H424 H -0.029368 0.087089 -0.482236 0.041 Uiso 1 1 calc R U . . .
C22 C 0.07746(13) -0.34267(15) -0.49104(13) 0.0314(5) Uani 1 1 d . . . . .
H22 H 0.024413 -0.36798 -0.502234 0.038 Uiso 1 1 calc R U . . .
C423 C 0.03311(14) 0.15542(14) -0.37167(13) 0.0304(5) Uani 1 1 d . . . . .
H423 H 0.056904 0.194988 -0.386124 0.036 Uiso 1 1 calc R U . . .
C37 C 0.03883(17) 0.55003(15) -0.31593(14) 0.0383(6) Uani 1 1 d . . . . .
H37 H 0.008368 0.590839 -0.330492 0.046 Uiso 1 1 calc R U . . .
C111 C 0.25759(12) -0.26267(13) -0.62217(11) 0.0226(4) Uani 1 1 d . . . . .
C16 C 0.42356(14) -0.45643(13) -0.54799(12) 0.0287(5) Uani 1 1 d . . . . .
H16 H 0.467695 -0.477401 -0.565083 0.034 Uiso 1 1 calc R U . . .
C121 C 0.30739(12) -0.09243(14) -0.54520(13) 0.0269(5) Uani 1 1 d . . . . .
C38 C 0.03837(14) 0.53082(13) -0.24818(13) 0.0276(4) Uani 1 1 d . . . . .
C316 C 0.36227(15) 0.07215(15) -0.03372(13) 0.0326(5) Uani 1 1 d . . . . .
H316 H 0.332618 0.029499 -0.076975 0.039 Uiso 1 1 calc R U . . .
C313 C 0.45224(13) 0.19835(15) 0.09510(14) 0.0328(5) Uani 1 1 d . . . . .
H313 H 0.48241 0.240627 0.138496 0.039 Uiso 1 1 calc R U . . .
C332 C 0.07746(17) -0.01535(14) -0.08865(14) 0.0378(6) Uani 1 1 d . . . . .
H33C H 0.063763 -0.071852 -0.095333 0.045 Uiso 1 1 calc R U . . .
H33D H 0.057645 0.01634 -0.046621 0.045 Uiso 1 1 calc R U . . .
C131 C 0.42753(13) -0.19753(16) -0.58331(12) 0.0296(5) Uani 1 1 d . . . . .
H13A H 0.442982 -0.252343 -0.594879 0.035 Uiso 1 1 calc R U . . .
H13B H 0.410102 -0.183383 -0.632444 0.035 Uiso 1 1 calc R U . . .
C132 C 0.50479(14) -0.13959(16) -0.52448(14) 0.0350(5) Uani 1 1 d . . . . .
H13C H 0.541147 -0.129246 -0.553366 0.042 Uiso 1 1 calc R U . . .
H13D H 0.485993 -0.088583 -0.501374 0.042 Uiso 1 1 calc R U . . .
C34 C 0.12875(14) 0.42928(13) -0.27280(13) 0.0288(5) Uani 1 1 d . . . . .
C414 C -0.20968(15) 0.19262(15) -0.12044(18) 0.0426(7) Uani 1 1 d . . . . .
H41A H -0.25743 0.211354 -0.108879 0.051 Uiso 0.52(3) 1 d R U P C .
H41B H -0.261063 0.206064 -0.11403 0.051 Uiso 0.48(3) 1 d R U P . .
C416 C -0.1053(8) 0.1992(8) -0.1862(8) 0.0184(19) Uani 0.52(3) 1 d . . P C 1
H41C H -0.084091 0.217785 -0.219918 0.022 Uiso 0.52(3) 1 d R U P C 1
C223 C 0.56210(17) 0.05665(14) -0.26180(17) 0.0413(6) Uani 1 1 d . . . D 1
H223 H 0.569682 0.105141 -0.272272 0.05 Uiso 1 1 calc R U . D 1
C415 C -0.1779(11) 0.2237(10) -0.1746(11) 0.027(2) Uani 0.52(3) 1 d . . P C 1
H41D H -0.207 0.259106 -0.200043 0.032 Uiso 0.52(3) 1 d R U P C 1
C315 C 0.44803(16) 0.08845(19) -0.01749(16) 0.0456(7) Uani 1 1 d . . . . .
H315 H 0.475415 0.056584 -0.049984 0.055 Uiso 1 1 d R U . . .
C36 C 0.08463(19) 0.50827(16) -0.36117(14) 0.0440(7) Uani 1 1 d . . . . .
H36 H 0.084764 0.520769 -0.40678 0.053 Uiso 1 1 calc R U . . .
C35 C 0.13067(17) 0.44776(15) -0.33986(14) 0.0384(6) Uani 1 1 d . . . . .
H35 H 0.162309 0.420098 -0.370285 0.046 Uiso 1 1 calc R U . . .
C125 C 0.25269(15) 0.0021(2) -0.6174(2) 0.0549(9) Uani 1 1 d . . . . .
H125 H 0.231317 0.013477 -0.665282 0.066 Uiso 1 1 calc R U . . .
C123 C 0.29310(16) 0.04515(16) -0.47753(19) 0.0439(6) Uani 1 1 d . . . . .
H123 H 0.299693 0.085412 -0.43043 0.053 Uiso 1 1 calc R U . . .
C314 C 0.49267(14) 0.15170(19) 0.04637(16) 0.0435(7) Uani 1 1 d . . . . .
H314 H 0.5498 0.16285 0.056533 0.052 Uiso 1 1 calc R U . . .
C126 C 0.27578(14) -0.07532(17) -0.61732(16) 0.0398(6) Uani 1 1 d . . . . .
H126 H 0.270161 -0.114853 -0.664665 0.048 Uiso 1 1 calc R U . . .
C124 C 0.26091(16) 0.06156(19) -0.5481(2) 0.0513(8) Uani 1 1 d . . . . .
H124 H 0.244772 0.112519 -0.549277 0.062 Uiso 1 1 d R U . . .
C412 C -0.0978(10) 0.1135(7) -0.1024(11) 0.044(3) Uani 0.52(3) 1 d . . P C .
H41E H -0.071561 0.076254 -0.078008 0.053 Uiso 0.52(3) 1 d R U P . .
C413 C -0.1729(11) 0.1393(8) -0.0915(13) 0.056(4) Uani 0.52(3) 1 d . . P C .
H41G H -0.195772 0.117646 -0.060644 0.067 Uiso 0.52(3) 1 d R U P . .
C41A C -0.1135(11) 0.1759(9) -0.1917(10) 0.027(3) Uani 0.48(3) 1 d . . P C .
H416 H -0.102123 0.18292 -0.235621 0.032 Uiso 0.48(3) 1 d R U P . .
C41B C -0.1897(13) 0.2017(11) -0.1774(13) 0.031(3) Uani 0.48(3) 1 d . . P C .
H415 H -0.225566 0.225883 -0.211619 0.037 Uiso 0.48(3) 1 d R U P . .
C41C C -0.1490(7) 0.1595(9) -0.0623(6) 0.039(2) Uani 0.48(3) 1 d . . P C .
H41H H -0.160294 0.155315 -0.01737 0.047 Uiso 0.48(3) 1 d R U P . .
C41D C -0.0757(7) 0.1348(9) -0.0766(6) 0.033(2) Uani 0.48(3) 1 d . . P C .
H41F H -0.036604 0.114122 -0.041274 0.039 Uiso 0.48(3) 1 d R U P . .
F1 F 0.10709(12) 0.38977(11) -0.53566(11) 0.0603(5) Uani 1 1 d . . . . .
F2 F 0.20128(13) 0.23340(11) -0.58173(13) 0.0693(5) Uani 1 1 d . . . . .
F3 F 0.12029(19) 0.27797(16) -0.49838(15) 0.0606(7) Uani 0.75 1 d . . P E .
F4 F 0.1827(2) 0.34907(16) -0.61639(16) 0.0625(8) Uani 0.75 1 d . . P E .
F5 F 0.23121(13) 0.35759(16) -0.48603(15) 0.0599(6) Uani 0.75 1 d . . P E .
F6 F 0.07140(17) 0.27154(17) -0.63016(16) 0.0733(8) Uani 0.75 1 d . . P E .
F4A F 0.2226(7) 0.3516(6) -0.5773(5) 0.0625(8) Uani 0.25 1 d . . P E 2
F2A F 0.0994(7) 0.2557(6) -0.5360(6) 0.0693(5) Uani 0.25 1 d . . P E 2
F6A F 0.1078(5) 0.2939(5) -0.6482(5) 0.0733(8) Uani 0.25 1 d . . P E 2
F3A F 0.2167(6) 0.3164(5) -0.4738(4) 0.0606(7) Uani 0.25 1 d . . P E 2
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 0 '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 0.006 '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'
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
N5 Ru2 N6 78.36(6) . . ?
N5 Ru2 O4 162.21(5) . . ?
N6 Ru2 O4 89.57(6) . . ?
N5 Ru2 O3 104.91(5) . . ?
N6 Ru2 O3 84.86(5) . . ?
O4 Ru2 O3 60.53(5) . . ?
N5 Ru2 P3 89.37(4) . . ?
N6 Ru2 P3 94.30(4) . . ?
O4 Ru2 P3 104.69(4) . . ?
O3 Ru2 P3 165.17(4) . . ?
N5 Ru2 P4 99.21(5) . . ?
N6 Ru2 P4 170.99(4) . . ?
O4 Ru2 P4 90.68(4) . . ?
O3 Ru2 P4 87.43(4) . . ?
P3 Ru2 P4 94.35(2) . . ?
N5 Ru2 C25 134.15(6) . . ?
N6 Ru2 C25 85.32(6) . . ?
O4 Ru2 C25 30.18(5) . . ?
O3 Ru2 C25 30.41(5) . . ?
P3 Ru2 C25 134.76(5) . . ?
P4 Ru2 C25 90.39(4) . . ?
N2 Ru1 N3 78.81(6) . . ?
N2 Ru1 O2 160.16(5) . . ?
N3 Ru1 O2 88.19(6) . . ?
N2 Ru1 O1 103.21(5) . . ?
N3 Ru1 O1 83.67(5) . . ?
O2 Ru1 O1 60.06(5) . . ?
N2 Ru1 P1 88.56(4) . . ?
N3 Ru1 P1 94.07(4) . . ?
O2 Ru1 P1 107.44(4) . . ?
O1 Ru1 P1 167.28(4) . . ?
N2 Ru1 P2 97.97(5) . . ?
N3 Ru1 P2 171.84(4) . . ?
O2 Ru1 P2 92.85(4) . . ?
O1 Ru1 P2 89.83(4) . . ?
P1 Ru1 P2 93.337(18) . . ?
N2 Ru1 C1 132.00(6) . . ?
N3 Ru1 C1 83.48(6) . . ?
O2 Ru1 C1 30.04(5) . . ?
O1 Ru1 C1 30.12(5) . . ?
P1 Ru1 C1 137.24(4) . . ?
P2 Ru1 C1 93.38(4) . . ?
C311 P3 C321 103.09(9) . . ?
C311 P3 C331 104.26(10) . . ?
C321 P3 C331 100.60(10) . . ?
C311 P3 Ru2 110.92(6) . . ?
C321 P3 Ru2 118.73(7) . . ?
C331 P3 Ru2 117.33(7) . . ?
C221 P2 C211 101.72(9) . . ?
C221 P2 C231 103.64(10) . . ?
C211 P2 C231 102.94(9) . . ?
C221 P2 Ru1 112.98(6) . . ?
C211 P2 Ru1 112.86(6) . . ?
C231 P2 Ru1 120.55(7) . . ?
C411 P4 C431 102.92(9) . . ?
C411 P4 C421 101.86(9) . . ?
C431 P4 C421 101.74(9) . . ?
C411 P4 Ru2 115.07(6) . . ?
C431 P4 Ru2 119.88(7) . . ?
C421 P4 Ru2 113.03(7) . . ?
C111 P1 C131 103.61(10) . . ?
C111 P1 C121 104.68(10) . . ?
C131 P1 C121 102.10(10) . . ?
C111 P1 Ru1 110.36(6) . . ?
C131 P1 Ru1 117.85(7) . . ?
C121 P1 Ru1 116.66(7) . . ?
F12 P6 F11 89.84(11) . . ?
F12 P6 F9 90.94(10) . . ?
F11 P6 F9 178.67(10) . . ?
F12 P6 F13 90.85(10) . . ?
F11 P6 F13 89.58(10) . . ?
F9 P6 F13 91.48(10) . . ?
F12 P6 F10 178.92(10) . . ?
F11 P6 F10 90.06(10) . . ?
F9 P6 F10 89.15(9) . . ?
F13 P6 F10 90.23(9) . . ?
F12 P6 F8 90.23(10) . . ?
F11 P6 F8 89.85(9) . . ?
F9 P6 F8 89.08(9) . . ?
F13 P6 F8 178.78(10) . . ?
F10 P6 F8 88.69(9) . . ?
F2A P5 F4A 167.3(5) . . ?
F2A P5 F6A 102.8(5) . . ?
F4A P5 F6A 82.7(5) . . ?
F2A P5 F6 69.7(4) . . ?
F4A P5 F6 116.6(4) . . ?
F6A P5 F6 33.9(3) . . ?
F2A P5 F2 86.6(3) . . ?
F4A P5 F2 82.2(4) . . ?
F6A P5 F2 87.6(4) . . ?
F6 P5 F2 92.55(15) . . ?
F2A P5 F3A 83.3(5) . . ?
F4A P5 F3A 89.0(4) . . ?
F6A P5 F3A 166.7(5) . . ?
F6 P5 F3A 152.6(3) . . ?
F2 P5 F3A 81.0(3) . . ?
F2A P5 F5 112.7(4) . . ?
F4A P5 F5 62.5(4) . . ?
F6A P5 F5 144.5(4) . . ?
F6 P5 F5 173.30(15) . . ?
F2 P5 F5 93.85(13) . . ?
F3A P5 F5 31.4(3) . . ?
F2A P5 F3 25.0(4) . . ?
F4A P5 F3 150.3(4) . . ?
F6A P5 F3 126.8(4) . . ?
F6 P5 F3 92.93(16) . . ?
F2 P5 F3 94.63(13) . . ?
F3A P5 F3 61.4(3) . . ?
F5 P5 F3 88.51(15) . . ?
F2A P5 F4 157.1(4) . . ?
F4A P5 F4 29.9(3) . . ?
F6A P5 F4 54.3(4) . . ?
F6 P5 F4 87.73(16) . . ?
F2 P5 F4 90.75(12) . . ?
F3A P5 F4 118.7(3) . . ?
F5 P5 F4 90.22(16) . . ?
F3 P5 F4 174.54(14) . . ?
F2A P5 F1 96.0(3) . . ?
F4A P5 F1 95.1(4) . . ?
F6A P5 F1 92.4(4) . . ?
F6 P5 F1 88.90(14) . . ?
F2 P5 F1 177.34(11) . . ?
F3A P5 F1 98.7(3) . . ?
F5 P5 F1 84.63(12) . . ?
F3 P5 F1 87.53(12) . . ?
F4 P5 F1 87.07(12) . . ?
C25 O4 Ru2 92.61(11) . . ?
C1 O2 Ru1 91.44(11) . . ?
C1 O1 Ru1 89.31(10) . . ?
C25 O3 Ru2 88.62(11) . . ?
C24 N3 C20 119.03(17) . . ?
C24 N3 Ru1 126.57(14) . . ?
C20 N3 Ru1 114.30(12) . . ?
C51 N6 C46 118.71(16) . . ?
C51 N6 Ru2 125.90(13) . . ?
C46 N6 Ru2 115.24(13) . . ?
C15 N2 C19 117.42(17) . . ?
C15 N2 Ru1 127.59(14) . . ?
C19 N2 Ru1 114.98(13) . . ?
C41 N5 C45 117.09(16) . . ?
C41 N5 Ru2 127.41(13) . . ?
C45 N5 Ru2 115.48(13) . . ?
C33 N4 C28 123.01(16) . . ?
C33 N4 H4 112.5 . . ?
C28 N4 H4 112.1 . . ?
C9 N1 C4 121.81(16) . . ?
C9 N1 H1 111.7 . . ?
C4 N1 H1 110.7 . . ?
H1WA O1W H1WB 102.7 . . ?
N3 C20 C21 121.02(19) . . ?
N3 C20 C19 115.06(16) . . ?
C21 C20 C19 123.84(19) . . ?
C212 C211 C216 118.34(18) . . ?
C212 C211 P2 120.35(14) . . ?
C216 C211 P2 121.29(15) . . ?
C29 C28 C27 119.63(18) . . ?
C29 C28 N4 122.19(17) . . ?
C27 C28 N4 118.17(17) . . ?
C8 C3 C4 118.82(18) . . ?
C8 C3 C2 120.40(18) . . ?
C4 C3 C2 120.75(18) . . ?
C32 C27 C28 118.75(18) . . ?
C32 C27 C26 120.39(17) . . ?
C28 C27 C26 120.86(17) . . ?
C322 C321 C326 119.26(19) . . ?
C322 C321 P3 122.18(15) . . ?
C326 C321 P3 118.50(16) . . ?
N6 C46 C48 121.49(19) . . ?
N6 C46 C45 114.88(16) . . ?
C48 C46 C45 123.62(18) . . ?
N2 C19 C18 121.40(19) . . ?
N2 C19 C20 115.77(17) . . ?
C18 C19 C20 122.79(18) . . ?
C226 C221 C222 118.31(19) . . ?
C226 C221 P2 118.97(15) . . ?
C222 C221 P2 122.57(16) . . ?
C213 C212 C211 120.91(18) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C31 C32 C27 121.44(18) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C426 C421 C422 118.66(19) . . ?
C426 C421 P4 121.58(16) . . ?
C422 C421 P4 119.77(15) . . ?
N5 C45 C44 121.51(19) . . ?
N5 C45 C46 115.78(17) . . ?
C44 C45 C46 122.70(18) . . ?
O4 C25 O3 117.99(17) . . ?
O4 C25 C26 121.34(17) . . ?
O3 C25 C26 120.55(16) . . ?
O4 C25 Ru2 57.21(9) . . ?
O3 C25 Ru2 60.97(9) . . ?
C26 C25 Ru2 172.38(13) . . ?
C313 C312 C311 120.3(2) . . ?
C313 C312 H312 119.8 . . ?
C311 C312 H312 119.8 . . ?
C1 C2 C3 109.86(15) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C30 C31 C32 119.32(19) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C215 C216 C211 120.57(19) . . ?
C215 C216 H216 119.7 . . ?
C211 C216 H216 119.7 . . ?
C30 C29 C28 120.34(19) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C224 C225 C226 120.2(2) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C3 C8 C7 121.5(2) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C34 C33 C38 116.04(19) . . ?
C34 C33 N4 121.72(19) . . ?
C38 C33 N4 121.96(19) . . ?
C115 C116 C111 119.9(2) . . ?
C115 C116 H116 120.1 . . ?
C111 C116 H116 120.1 . . ?
N5 C41 C42 123.67(19) . . ?
N5 C41 H41 118.2 . . ?
C42 C41 H41 118.2 . . ?
C214 C215 C216 120.41(19) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C25 C26 C27 109.47(15) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C114 C115 C116 120.6(2) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
O2 C1 O1 118.80(17) . . ?
O2 C1 C2 121.59(17) . . ?
O1 C1 C2 119.52(16) . . ?
O2 C1 Ru1 58.52(9) . . ?
O1 C1 Ru1 60.57(9) . . ?
C2 C1 Ru1 171.64(13) . . ?
C132 C231 P2 116.02(14) . . ?
C132 C231 H23A 108.3 . . ?
P2 C231 H23A 108.3 . . ?
C132 C231 H23B 108.3 . . ?
P2 C231 H23B 108.3 . . ?
H23A C231 H23B 107.4 . . ?
C332 C431 P4 117.19(14) . . ?
C332 C431 H43A 108 . . ?
P4 C431 H43A 108 . . ?
C332 C431 H43B 108 . . ?
P4 C431 H43B 108 . . ?
H43A C431 H43B 107.2 . . ?
C5 C4 C3 119.34(19) . . ?
C5 C4 N1 122.54(18) . . ?
C3 C4 N1 118.11(17) . . ?
C316 C311 C312 118.82(19) . . ?
C316 C311 P3 120.85(17) . . ?
C312 C311 P3 119.58(15) . . ?
C221 C226 C225 120.9(2) . . ?
C221 C226 H226 119.5 . . ?
C225 C226 H226 119.5 . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 Cl1 119.34(17) . . ?
C9 C10 Cl1 118.50(17) . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
N3 C24 C23 122.5(2) . . ?
N3 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C332 C331 P3 110.18(15) . . ?
C332 C331 H33A 109.6 . . ?
P3 C331 H33A 109.6 . . ?
C332 C331 H33B 109.6 . . ?
P3 C331 H33B 109.6 . . ?
H33A C331 H33B 108.1 . . ?
C14 C9 C10 116.31(19) . . ?
C14 C9 N1 122.21(18) . . ?
C10 C9 N1 121.36(19) . . ?
C48 C49 C50 119.17(19) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C48 C46 119.20(19) . . ?
C49 C48 H48 120.4 . . ?
C46 C48 H48 120.4 . . ?
C13 C14 C9 122.7(2) . . ?
C13 C14 Cl2 118.35(18) . . ?
C9 C14 Cl2 118.99(16) . . ?
C51 C50 C49 118.7(2) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C321 C322 C323 119.9(2) . . ?
C321 C322 H322 120 . . ?
C323 C322 H322 120 . . ?
C215 C214 C213 119.91(19) . . ?
C215 C214 H214 120 . . ?
C213 C214 H214 120 . . ?
C31 C30 C29 120.42(19) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C214 C213 C212 119.8(2) . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
C425 C426 C421 120.4(2) . . ?
C425 C426 H426 119.8 . . ?
C421 C426 H426 119.8 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C115 C114 C113 119.8(2) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N2 C15 C16 123.1(2) . . ?
N2 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C424 C425 C426 120.4(2) . . ?
C424 C425 H425 119.8 . . ?
C426 C425 H425 119.8 . . ?
N6 C51 C50 122.68(19) . . ?
N6 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C423 C422 C421 120.7(2) . . ?
C423 C422 H422 119.7 . . ?
C421 C422 H422 119.7 . . ?
C41 C42 C43 119.1(2) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C114 C113 C112 120.2(2) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C325 C326 C321 120.4(2) . . ?
C325 C326 H326 119.8 . . ?
C321 C326 H326 119.8 . . ?
C44 C43 C42 118.5(2) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C324 C325 C326 120.2(2) . . ?
C324 C325 H325 119.9 . . ?
C326 C325 H325 119.9 . . ?
C325 C324 C323 119.9(2) . . ?
C325 C324 H324 120 . . ?
C323 C324 H324 120 . . ?
C324 C323 C322 120.3(2) . . ?
C324 C323 H323 119.8 . . ?
C322 C323 H323 119.8 . . ?
C223 C224 C225 119.5(2) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C113 C112 C111 120.5(2) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C41A C411 C412 110.3(9) . . ?
C41A C411 C41D 119.1(9) . . ?
C412 C411 C41D 22.3(5) . . ?
C41A C411 C416 15.1(8) . . ?
C412 C411 C416 117.1(8) . . ?
C41D C411 C416 119.9(8) . . ?
C41A C411 P4 122.9(8) . . ?
C412 C411 P4 123.8(5) . . ?
C41D C411 P4 117.9(5) . . ?
C416 C411 P4 118.9(6) . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C121 C122 C123 120.8(2) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 H122 119.6 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C223 C222 C221 120.5(2) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C425 C424 C423 120.1(2) . . ?
C425 C424 H424 119.9 . . ?
C423 C424 H424 119.9 . . ?
C21 C22 C23 119.31(19) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C424 C423 C422 119.8(2) . . ?
C424 C423 H423 120.1 . . ?
C422 C423 H423 120.1 . . ?
C36 C37 C38 119.4(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C112 C111 C116 119.03(19) . . ?
C112 C111 P1 120.23(15) . . ?
C116 C111 P1 119.95(16) . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C122 C121 C126 118.8(2) . . ?
C122 C121 P1 120.98(16) . . ?
C126 C121 P1 120.1(2) . . ?
C37 C38 C33 122.0(2) . . ?
C37 C38 Cl4 118.86(19) . . ?
C33 C38 Cl4 119.12(16) . . ?
C311 C316 C315 120.2(2) . . ?
C311 C316 H316 119.9 . . ?
C315 C316 H316 119.9 . . ?
C314 C313 C312 120.4(2) . . ?
C314 C313 H313 119.8 . . ?
C312 C313 H313 119.8 . . ?
C431 C332 C331 112.90(19) . . ?
C431 C332 H33C 109 . . ?
C331 C332 H33C 109 . . ?
C431 C332 H33D 109 . . ?
C331 C332 H33D 109 . . ?
H33C C332 H33D 107.8 . . ?
C132 C131 P1 111.58(16) . . ?
C132 C131 H13A 109.3 . . ?
P1 C131 H13A 109.3 . . ?
C132 C131 H13B 109.3 . . ?
P1 C131 H13B 109.3 . . ?
H13A C131 H13B 108 . . ?
C231 C132 C131 113.28(19) . . ?
C231 C132 H13C 108.9 . . ?
C131 C132 H13C 108.9 . . ?
C231 C132 H13D 108.9 . . ?
C131 C132 H13D 108.9 . . ?
H13C C132 H13D 107.7 . . ?
C35 C34 C33 122.9(2) . . ?
C35 C34 Cl3 118.34(19) . . ?
C33 C34 Cl3 118.76(16) . . ?
C41B C414 C413 114.4(10) . . ?
C41B C414 C415 14.2(11) . . ?
C413 C414 C415 120.0(9) . . ?
C41B C414 C41C 118.4(10) . . ?
C413 C414 C41C 22.6(7) . . ?
C415 C414 C41C 117.8(9) . . ?
C41B C414 H41A 123.2 . . ?
C413 C414 H41A 120.2 . . ?
C415 C414 H41A 119.8 . . ?
C41C C414 H41A 118 . . ?
C41B C414 H41B 121.2 . . ?
C413 C414 H41B 119.5 . . ?
C415 C414 H41B 119.8 . . ?
C41C C414 H41B 120.4 . . ?
H41A C414 H41B 7 . . ?
C415 C416 C411 120.1(12) . . ?
C415 C416 C41B 16.0(9) . . ?
C411 C416 C41B 108.6(11) . . ?
C415 C416 H41C 119.9 . . ?
C411 C416 H41C 120 . . ?
C41B C416 H41C 129.9 . . ?
C415 C416 H416 119.4 . . ?
C411 C416 H416 105.6 . . ?
C41B C416 H416 117.3 . . ?
H41C C416 H416 39.8 . . ?
C224 C223 C222 120.6(2) . . ?
C224 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
C416 C415 C41A 16.4(8) . . ?
C416 C415 C414 118.3(14) . . ?
C41A C415 C414 107.6(12) . . ?
C416 C415 H41D 120.7 . . ?
C41A C415 H41D 129.7 . . ?
C414 C415 H41D 121 . . ?
C416 C415 H415 127.1 . . ?
C41A C415 H415 123.1 . . ?
C414 C415 H415 101.5 . . ?
H41D C415 H415 38.6 . . ?
C314 C315 C316 120.4(2) . . ?
C314 C315 H315 119.8 . . ?
C316 C315 H315 119.8 . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C34 C35 C36 118.8(2) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C124 C125 C126 121.4(2) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
C124 C123 C122 120.4(3) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C315 C314 C313 119.8(2) . . ?
C315 C314 H314 120.1 . . ?
C313 C314 H314 120.1 . . ?
C121 C126 C125 119.2(3) . . ?
C121 C126 H126 120.4 . . ?
C125 C126 H126 120.4 . . ?
C123 C124 C125 119.4(3) . . ?
C123 C124 H124 120.3 . . ?
C125 C124 H124 120.3 . . ?
C41D C412 C411 87(2) . . ?
C41D C412 C413 100(3) . . ?
C411 C412 C413 121.8(9) . . ?
C41D C412 C41C 76(2) . . ?
C411 C412 C41C 121.9(9) . . ?
C413 C412 C41C 23.9(7) . . ?
C41D C412 H41E 82.1 . . ?
C411 C412 H41E 118.7 . . ?
C413 C412 H41E 119.4 . . ?
C41C C412 H41E 113.1 . . ?
C41D C412 H41F 39.8 . . ?
C411 C412 H41F 103.2 . . ?
C413 C412 H41F 118.2 . . ?
C41C C412 H41F 97.4 . . ?
H41E C412 H41F 42.4 . . ?
C41C C413 C414 101(2) . . ?
C41C C413 C412 80(2) . . ?
C414 C413 C412 122.3(9) . . ?
C41C C413 C41D 60(2) . . ?
C414 C413 C41D 120.3(8) . . ?
C412 C413 C41D 19.9(5) . . ?
C41C C413 H41G 88 . . ?
C414 C413 H41G 119 . . ?
C412 C413 H41G 118.7 . . ?
C41D C413 H41G 116 . . ?
C41C C413 H41H 42.3 . . ?
C414 C413 H41H 113.1 . . ?
C412 C413 H41H 105 . . ?
C41D C413 H41H 89.5 . . ?
H41G C413 H41H 46 . . ?
C411 C41A C415 128.5(15) . . ?
C411 C41A C41B 122.7(15) . . ?
C415 C41A C41B 16.5(8) . . ?
C411 C41A H41C 115.3 . . ?
C415 C41A H41C 98.7 . . ?
C41B C41A H41C 113.2 . . ?
C411 C41A H416 118.5 . . ?
C415 C41A H416 110.7 . . ?
C41B C41A H416 118.8 . . ?
H41C C41A H416 31.4 . . ?
C414 C41B C41A 122.1(16) . . ?
C414 C41B C416 126.8(16) . . ?
C41A C41B C416 15.8(7) . . ?
C414 C41B H41D 120.8 . . ?
C41A C41B H41D 109.2 . . ?
C416 C41B H41D 96.4 . . ?
C414 C41B H415 118.6 . . ?
C41A C41B H415 119.2 . . ?
C416 C41B H415 112.5 . . ?
H41D C41B H415 30 . . ?
C413 C41C C41D 99(2) . . ?
C413 C41C C412 76(2) . . ?
C41D C41C C412 22.5(6) . . ?
C413 C41C C414 57(2) . . ?
C41D C41C C414 118.9(9) . . ?
C412 C41C C414 107.0(9) . . ?
C413 C41C H41G 59.4 . . ?
C41D C41C H41G 121.8 . . ?
C412 C41C H41G 107.1 . . ?
C414 C41C H41G 94.1 . . ?
C413 C41C H41H 112.7 . . ?
C41D C41C H41H 120.4 . . ?
C412 C41C H41H 128.3 . . ?
C414 C41C H41H 120.6 . . ?
H41G C41C H41H 53.7 . . ?
C412 C41D C41C 82(2) . . ?
C412 C41D C411 71(2) . . ?
C41C C41D C411 118.5(9) . . ?
C412 C41D C413 60(2) . . ?
C41C C41D C413 21.3(6) . . ?
C411 C41D C413 105.8(8) . . ?
C412 C41D H41E 65.6 . . ?
C41C C41D H41E 109.8 . . ?
C411 C41D H41E 107 . . ?
C413 C41D H41E 100.1 . . ?
C412 C41D H41F 118.1 . . ?
C41C C41D H41F 120.8 . . ?
C411 C41D H41F 120.7 . . ?
C413 C41D H41F 130.5 . . ?
H41E C41D H41F 52.7 . . ?
F2A F3 P5 70.5(9) . . ?
F2A F3 F3A 121.2(10) . . ?
P5 F3 F3A 59.0(3) . . ?
F4A F4 F6A 127.7(9) . . ?
F4A F4 P5 70.9(7) . . ?
F6A F4 P5 60.7(4) . . ?
F3A F5 P5 73.9(6) . . ?
F3A F5 F4A 120.8(7) . . ?
P5 F5 F4A 57.3(4) . . ?
F6A F6 P5 71.3(5) . . ?
F6A F6 F2A 123.6(7) . . ?
P5 F6 F2A 53.5(4) . . ?
F4 F4A P5 79.2(8) . . ?
F4 F4A F5 133.4(10) . . ?
P5 F4A F5 60.2(3) . . ?
F3 F2A P5 84.6(10) . . ?
F3 F2A F6 135.8(12) . . ?
P5 F2A F6 56.8(3) . . ?
F6 F6A F4 138.4(9) . . ?
F6 F6A P5 74.8(7) . . ?
F4 F6A P5 65.0(3) . . ?
F5 F3A P5 74.7(6) . . ?
F5 F3A F3 124.2(8) . . ?
P5 F3A F3 59.6(3) . . ?
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
Ru2 N5 2.0686(16) . ?
Ru2 N6 2.1067(16) . ?
Ru2 O4 2.1170(13) . ?
Ru2 O3 2.2003(13) . ?
Ru2 P3 2.2442(5) . ?
Ru2 P4 2.2924(5) . ?
Ru2 C25 2.5157(19) . ?
Ru1 N2 2.0504(16) . ?
Ru1 N3 2.1051(15) . ?
Ru1 O2 2.1586(13) . ?
Ru1 O1 2.2039(13) . ?
Ru1 P1 2.2397(6) . ?
Ru1 P2 2.2947(6) . ?
Ru1 C1 2.5303(19) . ?
P3 C311 1.821(2) . ?
P3 C321 1.828(2) . ?
P3 C331 1.833(2) . ?
P2 C221 1.833(2) . ?
P2 C211 1.840(2) . ?
P2 C231 1.8403(19) . ?
P4 C411 1.831(2) . ?
P4 C431 1.840(2) . ?
P4 C421 1.840(2) . ?
P1 C111 1.823(2) . ?
P1 C131 1.829(2) . ?
P1 C121 1.831(2) . ?
Cl4 C38 1.741(2) . ?
Cl1 C10 1.738(2) . ?
P6 F12 1.5822(16) . ?
P6 F11 1.5885(16) . ?
P6 F9 1.5892(15) . ?
P6 F13 1.5901(15) . ?
P6 F10 1.5917(15) . ?
P6 F8 1.6007(15) . ?
Cl2 C14 1.743(2) . ?
P5 F2A 1.515(10) . ?
P5 F4A 1.546(9) . ?
P5 F6A 1.547(9) . ?
P5 F6 1.576(2) . ?
P5 F2 1.5771(18) . ?
P5 F3A 1.589(8) . ?
P5 F5 1.595(2) . ?
P5 F3 1.600(2) . ?
P5 F4 1.607(2) . ?
P5 F1 1.6146(18) . ?
Cl3 C34 1.748(2) . ?
O4 C25 1.266(2) . ?
O2 C1 1.267(2) . ?
O1 C1 1.270(2) . ?
O3 C25 1.274(2) . ?
N3 C24 1.343(3) . ?
N3 C20 1.353(3) . ?
N6 C51 1.339(3) . ?
N6 C46 1.354(2) . ?
N2 C15 1.349(3) . ?
N2 C19 1.369(2) . ?
N5 C41 1.348(3) . ?
N5 C45 1.368(2) . ?
N4 C33 1.402(2) . ?
N4 C28 1.413(2) . ?
N4 H4 0.8036 . ?
N1 C9 1.408(3) . ?
N1 C4 1.412(3) . ?
N1 H1 0.8424 . ?
O1W H1WA 0.7833 . ?
O1W H1WB 0.8459 . ?
C20 C21 1.394(3) . ?
C20 C19 1.469(3) . ?
C211 C212 1.396(3) . ?
C211 C216 1.398(3) . ?
C28 C29 1.392(3) . ?
C28 C27 1.403(3) . ?
C3 C8 1.387(3) . ?
C3 C4 1.403(3) . ?
C3 C2 1.520(3) . ?
C27 C32 1.389(3) . ?
C27 C26 1.519(3) . ?
C321 C322 1.389(3) . ?
C321 C326 1.392(3) . ?
C46 C48 1.391(3) . ?
C46 C45 1.473(3) . ?
C19 C18 1.391(3) . ?
C221 C226 1.387(3) . ?
C221 C222 1.398(3) . ?
C212 C213 1.389(3) . ?
C212 H212 0.93 . ?
C32 C31 1.384(3) . ?
C32 H32 0.93 . ?
C421 C426 1.393(3) . ?
C421 C422 1.395(3) . ?
C45 C44 1.392(3) . ?
C25 C26 1.498(3) . ?
C312 C313 1.386(3) . ?
C312 C311 1.400(3) . ?
C312 H312 0.93 . ?
C2 C1 1.500(3) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C31 C30 1.383(3) . ?
C31 H31 0.93 . ?
C216 C215 1.387(3) . ?
C216 H216 0.93 . ?
C29 C30 1.384(3) . ?
C29 H29 0.93 . ?
C225 C224 1.387(3) . ?
C225 C226 1.387(3) . ?
C225 H225 0.93 . ?
C8 C7 1.388(3) . ?
C8 H8 0.93 . ?
C23 C24 1.380(3) . ?
C23 C22 1.382(3) . ?
C23 H23 0.93 . ?
C33 C34 1.398(3) . ?
C33 C38 1.399(3) . ?
C116 C115 1.390(3) . ?
C116 C111 1.404(3) . ?
C116 H116 0.93 . ?
C41 C42 1.376(3) . ?
C41 H41 0.93 . ?
C215 C214 1.381(3) . ?
C215 H215 0.93 . ?
C44 C43 1.377(3) . ?
C44 H44 0.93 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C115 C114 1.381(3) . ?
C115 H115 0.93 . ?
C231 C132 1.545(3) . ?
C231 H23A 0.97 . ?
C231 H23B 0.97 . ?
C431 C332 1.537(3) . ?
C431 H43A 0.97 . ?
C431 H43B 0.97 . ?
C4 C5 1.392(3) . ?
C311 C316 1.389(3) . ?
C226 H226 0.93 . ?
C10 C11 1.388(3) . ?
C10 C9 1.396(3) . ?
C18 C17 1.379(3) . ?
C18 H18 0.93 . ?
C24 H24 0.93 . ?
C331 C332 1.584(3) . ?
C331 H33A 0.97 . ?
C331 H33B 0.97 . ?
C9 C14 1.395(3) . ?
C49 C48 1.382(3) . ?
C49 C50 1.386(3) . ?
C49 H49 0.93 . ?
C48 H48 0.93 . ?
C14 C13 1.383(3) . ?
C50 C51 1.383(3) . ?
C50 H50 0.93 . ?
C322 C323 1.394(3) . ?
C322 H322 0.93 . ?
C214 C213 1.386(3) . ?
C214 H214 0.93 . ?
C30 H30 0.93 . ?
C213 H213 0.93 . ?
C426 C425 1.392(3) . ?
C426 H426 0.93 . ?
C6 C5 1.382(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.93 . ?
C114 C113 1.386(3) . ?
C114 H114 0.93 . ?
C5 H5 0.93 . ?
C7 H7 0.93 . ?
C11 C12 1.381(4) . ?
C11 H11 0.93 . ?
C15 C16 1.379(3) . ?
C15 H15 0.93 . ?
C425 C424 1.378(4) . ?
C425 H425 0.93 . ?
C51 H51 0.93 . ?
C21 C22 1.381(3) . ?
C21 H21 0.93 . ?
C422 C423 1.395(3) . ?
C422 H422 0.93 . ?
C42 C43 1.383(3) . ?
C42 H42 0.93 . ?
C113 C112 1.389(3) . ?
C113 H113 0.93 . ?
C326 C325 1.389(3) . ?
C326 H326 0.93 . ?
C43 H43 0.93 . ?
C325 C324 1.377(4) . ?
C325 H325 0.93 . ?
C324 C323 1.381(3) . ?
C324 H324 0.93 . ?
C323 H323 0.93 . ?
C224 C223 1.375(4) . ?
C224 H224 0.93 . ?
C112 C111 1.389(3) . ?
C112 H112 0.93 . ?
C411 C41A 1.283(17) . ?
C411 C412 1.361(11) . ?
C411 C41D 1.436(11) . ?
C411 C416 1.462(13) . ?
C13 C12 1.378(3) . ?
C13 H13 0.93 . ?
C122 C121 1.386(3) . ?
C122 C123 1.397(3) . ?
C122 H122 0.93 . ?
C17 C16 1.382(3) . ?
C17 H17 0.93 . ?
C222 C223 1.388(3) . ?
C222 H222 0.93 . ?
C12 H12 0.93 . ?
C424 C423 1.381(3) . ?
C424 H424 0.93 . ?
C22 H22 0.93 . ?
C423 H423 0.93 . ?
C37 C36 1.371(4) . ?
C37 C38 1.388(3) . ?
C37 H37 0.93 . ?
C16 H16 0.93 . ?
C121 C126 1.398(3) . ?
C316 C315 1.392(3) . ?
C316 H316 0.93 . ?
C313 C314 1.380(4) . ?
C313 H313 0.93 . ?
C332 H33C 0.97 . ?
C332 H33D 0.97 . ?
C131 C132 1.553(3) . ?
C131 H13A 0.97 . ?
C131 H13B 0.97 . ?
C132 H13C 0.97 . ?
C132 H13D 0.97 . ?
C34 C35 1.376(3) . ?
C414 C41B 1.25(2) . ?
C414 C413 1.270(15) . ?
C414 C415 1.485(18) . ?
C414 C41C 1.491(12) . ?
C414 H41A 0.93 . ?
C414 H41B 0.9298 . ?
C416 C415 1.35(2) . ?
C416 C41B 1.48(3) . ?
C416 H41C 0.9299 . ?
C416 H416 0.8984 . ?
C223 H223 0.93 . ?
C415 C41A 1.43(3) . ?
C415 H41D 0.93 . ?
C415 H415 0.8944 . ?
C315 C314 1.380(4) . ?
C315 H315 0.9303 . ?
C36 C35 1.384(4) . ?
C36 H36 0.93 . ?
C35 H35 0.93 . ?
C125 C124 1.373(5) . ?
C125 C126 1.400(4) . ?
C125 H125 0.93 . ?
C123 C124 1.368(4) . ?
C123 H123 0.93 . ?
C314 H314 0.93 . ?
C126 H126 0.93 . ?
C124 H124 0.9303 . ?
C412 C41D 0.546(13) . ?
C412 C413 1.394(15) . ?
C412 C41C 1.412(16) . ?
C412 H41E 0.9301 . ?
C412 H41F 1.2808 . ?
C413 C41C 0.582(16) . ?
C413 C41D 1.581(16) . ?
C413 H41G 0.9301 . ?
C413 H41H 1.2739 . ?
C41A C41B 1.43(3) . ?
C41A H41C 1.1874 . ?
C41A H416 0.93 . ?
C41B H41D 1.1893 . ?
C41B H415 0.93 . ?
C41C C41D 1.384(17) . ?
C41C H41G 1.0803 . ?
C41C H41H 0.9303 . ?
C41D H41E 1.0118 . ?
C41D H41F 0.9299 . ?
F3 F2A 0.679(10) . ?
F3 F3A 1.629(9) . ?
F4 F4A 0.816(9) . ?
F4 F6A 1.441(9) . ?
F5 F3A 0.862(7) . ?
F5 F4A 1.629(8) . ?
F6 F6A 0.911(9) . ?
F6 F2A 1.766(10) . ?
