#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:09:40 +0100 (vie 05 de feb de 2021) $
#$Revision: 261647 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/57/7705748.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_7705748
loop_
_publ_author_name
'Graminha, Angelica E.'
'Honorato, João'
'Correa, Rodrigo S.'
'Cominetti, Marcia R.'
'Menezes, Antônio C S'
'Batista, Alzir A.'
_publ_section_title
;
 A novel ruthenium(ii) gallic acid complex disrupts the actin cytoskeleton
 and inhibits migration, invasion and adhesion of triple negative breast
 tumor cells.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              323
_journal_page_last               335
_journal_paper_doi               10.1039/d0dt03490h
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '4(C51 H47 N2 O8 P2 Ru), 4(F6 P), H2 O'
_chemical_formula_sum            'C51 H47.5 F6 N2 O8.25 P3 Ru'
_chemical_formula_weight         1128.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2020-11-16T23:55:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-11-17 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.1340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6440(6)
_cell_length_b                   31.0250(8)
_cell_length_c                   19.4890(7)
_cell_measurement_reflns_used    37386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.2
_cell_measurement_wavelength     0.71073
_cell_volume                     10584.1(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.026461
_diffrn_orient_matrix_UB_12      -0.028131
_diffrn_orient_matrix_UB_13      -0.000806
_diffrn_orient_matrix_UB_21      0.018035
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      0.054626
_diffrn_orient_matrix_UB_31      -0.047309
_diffrn_orient_matrix_UB_32      0.015734
_diffrn_orient_matrix_UB_33      -0.001441
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45924
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.98
_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         25.598
_diffrn_reflns_theta_min         1.292
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4612
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.0057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1265
_refine_ls_number_reflns         18766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.078
_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)+(0.1452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2515
_reflns_Friedel_coverage         0
_reflns_number_gt                9074
_reflns_number_total             18766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03490h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7705747--7705748.cif.'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C51 H47.50 F6 N2 O8.25 P3 Ru'
_cod_database_code               7705748
_shelx_shelxl_version_number     2018/3
_publcif_funding_html
;
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.38218(3) 0.17468(2) 0.40085(3) 0.0679(2) Uani 1 1 d . . . A 1
Ru2 Ru 0.39172(3) 0.28841(2) 0.90614(3) 0.0547(2) Uani 1 1 d . . . B 1
C1 C 0.4116(4) 0.2552(3) 0.4153(4) 0.071(2) Uani 1 1 d . . . A 1
C1' C 0.4648(4) 0.2183(2) 0.9315(4) 0.0576(17) Uani 1 1 d . . . B 1
C2 C 0.4262(4) 0.3025(2) 0.4205(4) 0.0644(18) Uani 1 1 d . . . A 1
C2' C 0.5034(4) 0.1757(2) 0.9415(4) 0.0600(17) Uani 1 1 d . . . B 1
C3' C 0.5764(4) 0.1719(2) 0.9935(4) 0.0695(19) Uani 1 1 d . . . B 1
H3' H 0.600448 0.195558 1.021201 0.083 Uiso 1 1 calc R U . B 1
C3 C 0.3712(4) 0.3307(3) 0.3774(4) 0.073(2) Uani 1 1 d . . . A 1
H3 H 0.325461 0.320396 0.344477 0.087 Uiso 1 1 calc R U . A 1
O4' O 0.6904(3) 0.12739(19) 1.0448(4) 0.1059(18) Uani 1 1 d . . . C 1
C4 C 0.3859(4) 0.3738(3) 0.3845(4) 0.073(2) Uani 1 1 d . . . A 1
C5 C 0.4545(5) 0.3891(3) 0.4309(4) 0.075(2) Uani 1 1 d . . . A 1
C6' C 0.5035(4) 0.1004(2) 0.9164(4) 0.0673(19) Uani 1 1 d . . . B 1
C6 C 0.5073(4) 0.3603(3) 0.4742(4) 0.077(2) Uani 1 1 d . . . A 1
C7' C 0.4671(4) 0.1399(2) 0.9042(4) 0.0655(18) Uani 1 1 d . . . B 1
H7' H 0.417738 0.142164 0.87067 0.079 Uiso 1 1 calc R U . B 1
C7 C 0.4930(4) 0.3177(3) 0.4680(4) 0.075(2) Uani 1 1 d . . . A 1
H7 H 0.529331 0.29845 0.496494 0.09 Uiso 1 1 calc R U . A 1
C8 C 0.4319(5) 0.0911(3) 0.4905(4) 0.092(2) Uani 1 1 d . . . A 1
H8 H 0.386466 0.092445 0.500064 0.111 Uiso 1 1 calc R U . A 1
C9 C 0.4856(7) 0.0589(3) 0.5232(5) 0.116(3) Uani 1 1 d . . . A 1
H9 H 0.475933 0.039657 0.555575 0.139 Uiso 1 1 calc R U . A 1
C10 C 0.5504(7) 0.0552(4) 0.5087(7) 0.131(4) Uani 1 1 d . . . A 1
H10 H 0.585997 0.033946 0.531097 0.157 Uiso 1 1 calc R U . A 1
C11 C 0.5630(5) 0.0835(3) 0.4600(6) 0.109(3) Uani 1 1 d . . . A 1
H11 H 0.607466 0.081136 0.448742 0.131 Uiso 1 1 calc R U . A 1
C12 C 0.5099(4) 0.1161(3) 0.4268(4) 0.079(2) Uani 1 1 d . . . A 1
C13 C 0.5168(4) 0.1449(3) 0.3696(4) 0.078(2) Uani 1 1 d . . . A 1
C14 C 0.5762(4) 0.1439(3) 0.3417(6) 0.103(3) Uani 1 1 d . . . A 1
H14 H 0.615742 0.124142 0.359745 0.123 Uiso 1 1 calc R U . A 1
C15 C 0.5763(5) 0.1716(4) 0.2885(6) 0.115(3) Uani 1 1 d . . . A 1
H15 H 0.615625 0.170832 0.269401 0.138 Uiso 1 1 calc R U . A 1
C16 C 0.5186(6) 0.2006(3) 0.2630(5) 0.104(3) Uani 1 1 d . . . A 1
H16 H 0.51823 0.220217 0.226888 0.125 Uiso 1 1 calc R U . A 1
C17 C 0.4609(5) 0.2004(3) 0.2915(4) 0.088(2) Uani 1 1 d . . . A 1
H17 H 0.421377 0.220151 0.273625 0.105 Uiso 1 1 calc R U . A 1
C28 C 0.3969(4) 0.3739(2) 0.9849(4) 0.079(2) Uani 1 1 d . . . B 1
H28 H 0.360326 0.362135 1.001975 0.094 Uiso 1 1 calc R U . B 1
C29 C 0.4230(7) 0.4143(3) 1.0072(6) 0.119(3) Uani 1 1 d . . . B 1
H29 H 0.403003 0.429843 1.037228 0.143 Uiso 1 1 calc R U . B 1
C30 C 0.4786(8) 0.4318(3) 0.9853(7) 0.137(4) Uani 1 1 d . . . B 1
H30 H 0.499215 0.458719 1.002273 0.164 Uiso 1 1 calc R U . B 1
C31 C 0.5035(6) 0.4089(3) 0.9375(6) 0.123(3) Uani 1 1 d . . . B 1
H31 H 0.539763 0.420665 0.919994 0.148 Uiso 1 1 calc R U . B 1
C32 C 0.4747(4) 0.3683(3) 0.9155(5) 0.080(2) Uani 1 1 d . . . B 1
C33 C 0.4958(4) 0.3427(3) 0.8625(4) 0.077(2) Uani 1 1 d . . . B 1
C34 C 0.5460(5) 0.3564(3) 0.8303(6) 0.109(3) Uani 1 1 d . . . B 1
H34 H 0.571407 0.382483 0.843778 0.131 Uiso 1 1 calc R U . B 1
C35 C 0.5582(6) 0.3317(4) 0.7790(7) 0.119(4) Uani 1 1 d . . . B 1
H35 H 0.593474 0.340796 0.757988 0.142 Uiso 1 1 calc R U . B 1
C36 C 0.5206(5) 0.2935(4) 0.7566(5) 0.105(3) Uani 1 1 d . . . B 1
H36 H 0.527882 0.276864 0.71981 0.126 Uiso 1 1 calc R U . B 1
C37 C 0.4703(4) 0.2810(3) 0.7926(4) 0.081(2) Uani 1 1 d . . . B 1
H37 H 0.444332 0.254976 0.779933 0.097 Uiso 1 1 calc R U . B 1
C41 C 0.2671(5) 0.4087(3) 0.3381(5) 0.092(3) Uani 1 1 d . . . A 1
C42 C 0.2252(5) 0.4457(3) 0.2944(5) 0.106(3) Uani 1 1 d . . . A 1
H42A H 0.256401 0.459369 0.270486 0.159 Uiso 1 1 calc R U . A 1
H42B H 0.178692 0.43574 0.258462 0.159 Uiso 1 1 calc R U . A 1
H42C H 0.213446 0.466115 0.326102 0.159 Uiso 1 1 calc R U . A 1
C51 C 0.4884(5) 0.4515(3) 0.3822(6) 0.095(3) Uani 1 1 d . . . A 1
C51' C 0.6485(5) 0.0460(3) 0.9279(6) 0.092(3) Uani 1 1 d . . . D 1
C52 C 0.4976(6) 0.4992(3) 0.3926(6) 0.128(4) Uani 1 1 d . . . A 1
H52A H 0.485403 0.507586 0.434646 0.193 Uiso 1 1 calc R U . A 1
H52B H 0.549515 0.506996 0.3996 0.193 Uiso 1 1 calc R U . A 1
H52C H 0.463964 0.513582 0.350071 0.193 Uiso 1 1 calc R U . A 1
C52' C 0.6856(5) 0.0043(3) 0.9447(6) 0.111(3) Uani 1 1 d . . . D 1
H52D H 0.679545 -0.007035 0.988153 0.167 Uiso 1 1 calc R U . D 1
H52E H 0.662875 -0.015085 0.904677 0.167 Uiso 1 1 calc R U . D 1
H52F H 0.739013 0.007474 0.952202 0.167 Uiso 1 1 calc R U . D 1
C61' C 0.4409(4) 0.0345(3) 0.9154(6) 0.080(2) Uani 1 1 d . . . B 1
C62' C 0.4093(5) -0.0036(3) 0.8674(5) 0.105(3) Uani 1 1 d . . . B 1
H62A H 0.413597 0.001051 0.82031 0.157 Uiso 1 1 calc R U . B 1
H62B H 0.437427 -0.02897 0.889216 0.157 Uiso 1 1 calc R U . B 1
H62C H 0.356477 -0.007359 0.861992 0.157 Uiso 1 1 calc R U . B 1
C62 C 0.5786(6) 0.3887(3) 0.5888(6) 0.101(3) Uani 1 1 d . . . A 1
C63 C 0.6498(5) 0.4108(3) 0.6321(5) 0.123(3) Uani 1 1 d . . . A 1
H63A H 0.68413 0.411311 0.605014 0.185 Uiso 1 1 calc R U . A 1
H63B H 0.638352 0.439741 0.642204 0.185 Uiso 1 1 calc R U . A 1
H63C H 0.673184 0.395604 0.677229 0.185 Uiso 1 1 calc R U . A 1
C111 C 0.3495(5) 0.0868(3) 0.2879(5) 0.098(3) Uani 1 1 d . . . A 1
C112 C 0.3912(6) 0.0937(4) 0.2384(5) 0.115(3) Uani 1 1 d . . . A 1
H112 H 0.388449 0.120519 0.216427 0.138 Uiso 1 1 calc R U . A 1
C113 C 0.4332(7) 0.0630(4) 0.2233(6) 0.130(4) Uani 1 1 d . . . A 1
H113 H 0.458942 0.06844 0.190924 0.156 Uiso 1 1 calc R U . A 1
C114 C 0.4385(8) 0.0231(4) 0.2556(7) 0.147(5) Uani 1 1 d . . . A 1
H114 H 0.467535 0.001703 0.244395 0.176 Uiso 1 1 calc R U . A 1
C115 C 0.4018(9) 0.0144(4) 0.3042(7) 0.150(5) Uani 1 1 d . . . A 1
H115 H 0.406518 -0.012662 0.325775 0.18 Uiso 1 1 calc R U . A 1
C116 C 0.3584(6) 0.0452(4) 0.3208(5) 0.118(3) Uani 1 1 d . . . A 1
H116 H 0.334174 0.039035 0.354174 0.142 Uiso 1 1 calc R U . A 1
C121 C 0.2332(11) 0.1601(11) 0.2292(12) 0.143(7) Uani 0.5 1 d G . P A 1
C122 C 0.2277(16) 0.2047(11) 0.2310(11) 0.143(7) Uani 0.5 1 d G . P A 1
H122 H 0.254702 0.219774 0.273358 0.172 Uiso 0.5 1 calc R U P A 1
C123 C 0.1819(16) 0.2269(8) 0.1696(13) 0.143(7) Uani 0.5 1 d G . P A 1
H123 H 0.178231 0.256789 0.17084 0.172 Uiso 0.5 1 calc R U P A 1
C124 C 0.1416(11) 0.2045(7) 0.1064(10) 0.143(7) Uani 0.5 1 d G . P A 1
H124 H 0.110906 0.219301 0.065287 0.172 Uiso 0.5 1 calc R U P A 1
C125 C 0.1470(10) 0.1598(7) 0.1046(10) 0.143(7) Uani 0.5 1 d G . P A 1
H125 H 0.120052 0.144798 0.062251 0.172 Uiso 0.5 1 calc R U P A 1
C126 C 0.1929(10) 0.1376(8) 0.1660(13) 0.143(7) Uani 0.5 1 d G . P A 1
H126 H 0.196523 0.107782 0.164769 0.172 Uiso 0.5 1 calc R U P A 1
C131 C 0.2235(5) 0.1007(3) 0.3405(5) 0.124(4) Uani 1 1 d . . . A 1
H13A H 0.204351 0.077875 0.304906 0.148 Uiso 1 1 calc R U . A 1
H13B H 0.246988 0.087269 0.387867 0.148 Uiso 1 1 calc R U . A 1
C132 C 0.1526(5) 0.1288(5) 0.3428(6) 0.134(5) Uani 1 1 d . . . A 1
H13C H 0.12193 0.136341 0.293033 0.161 Uiso 1 1 calc R U . A 1
H13D H 0.121296 0.110881 0.362014 0.161 Uiso 1 1 calc R U . A 1
C211 C 0.3082(6) 0.2419(3) 0.5081(5) 0.103(3) Uani 1 1 d . . . A 1
C212 C 0.2384(8) 0.2631(5) 0.4675(6) 0.165(5) Uani 1 1 d . . . A 1
H212 H 0.198204 0.248617 0.433167 0.198 Uiso 1 1 calc R U . A 1
C213 C 0.2341(10) 0.3073(5) 0.4828(8) 0.166(6) Uani 1 1 d . . . A 1
H213 H 0.189287 0.322399 0.459037 0.2 Uiso 1 1 calc R U . A 1
C214 C 0.2939(11) 0.3283(5) 0.5313(8) 0.161(6) Uani 1 1 d . . . A 1
H214 H 0.289359 0.357642 0.538358 0.193 Uiso 1 1 calc R U . A 1
C215 C 0.3604(9) 0.3082(4) 0.5701(7) 0.152(5) Uani 1 1 d . . . A 1
H215 H 0.4 0.323301 0.604012 0.182 Uiso 1 1 calc R U . A 1
C216 C 0.3675(7) 0.2652(4) 0.5579(6) 0.124(4) Uani 1 1 d . . . A 1
H216 H 0.412905 0.251134 0.583537 0.149 Uiso 1 1 calc R U . A 1
C221 C 0.3752(5) 0.1627(3) 0.5766(4) 0.088(2) Uani 1 1 d . . . A 1
C222 C 0.4539(5) 0.1678(3) 0.6030(5) 0.099(3) Uani 1 1 d . . . A 1
H222 H 0.476984 0.182429 0.574467 0.119 Uiso 1 1 calc R U . A 1
C223 C 0.4986(5) 0.1521(3) 0.6695(5) 0.113(3) Uani 1 1 d . . . A 1
H223 H 0.551159 0.156595 0.687004 0.136 Uiso 1 1 calc R U . A 1
C224 C 0.4633(7) 0.1292(4) 0.7102(6) 0.145(5) Uani 1 1 d . . . A 1
H224 H 0.49306 0.118284 0.755565 0.174 Uiso 1 1 calc R U . A 1
C225 C 0.3887(7) 0.1223(5) 0.6868(6) 0.164(5) Uani 1 1 d . . . A 1
H225 H 0.366987 0.106213 0.71488 0.196 Uiso 1 1 calc R U . A 1
C226 C 0.3423(5) 0.1393(4) 0.6191(5) 0.131(4) Uani 1 1 d . . . A 1
H226 H 0.289763 0.134887 0.602759 0.157 Uiso 1 1 calc R U . A 1
C231 C 0.2233(5) 0.1625(4) 0.4670(5) 0.125(4) Uani 1 1 d . . . A 1
H23A H 0.226216 0.131944 0.478156 0.15 Uiso 1 1 calc R U . A 1
H23B H 0.200935 0.176825 0.499017 0.15 Uiso 1 1 calc R U . A 1
C232 C 0.1710(5) 0.1693(5) 0.3868(6) 0.136(5) Uani 1 1 d . . . A 1
H23C H 0.123716 0.1825 0.386316 0.163 Uiso 1 1 calc R U . A 1
H23D H 0.195767 0.189203 0.363623 0.163 Uiso 1 1 calc R U . A 1
C311 C 0.3084(4) 0.3665(3) 0.7805(4) 0.087(2) Uani 1 1 d . . . B 1
C312 C 0.3406(5) 0.3635(4) 0.7254(5) 0.114(3) Uani 1 1 d . . . B 1
H312 H 0.346379 0.336668 0.70681 0.136 Uiso 1 1 calc R U . B 1
C313 C 0.3637(8) 0.3998(5) 0.6987(8) 0.152(5) Uani 1 1 d . . . B 1
H313 H 0.388201 0.397261 0.664651 0.182 Uiso 1 1 calc R U . B 1
C314 C 0.3516(9) 0.4382(6) 0.7209(9) 0.185(7) Uani 1 1 d . . . B 1
H314 H 0.361888 0.462224 0.697389 0.222 Uiso 1 1 calc R U . B 1
C315 C 0.3230(8) 0.4446(4) 0.7800(10) 0.183(6) Uani 1 1 d . . . B 1
H315 H 0.320311 0.471755 0.799288 0.22 Uiso 1 1 calc R U . B 1
C316 C 0.2992(6) 0.4065(4) 0.8070(5) 0.113(3) Uani 1 1 d . . . B 1
H316 H 0.277122 0.408698 0.842984 0.136 Uiso 1 1 calc R U . B 1
C331 C 0.2043(4) 0.3347(3) 0.8448(4) 0.089(3) Uani 1 1 d . . . B 1
H33A H 0.223706 0.348611 0.892197 0.106 Uiso 1 1 calc R U . B 1
H33B H 0.176288 0.35618 0.80972 0.106 Uiso 1 1 calc R U . B 1
C332 C 0.1486(4) 0.2999(3) 0.8484(5) 0.101(3) Uani 1 1 d . . . B 1
H33C H 0.110871 0.312812 0.866074 0.121 Uiso 1 1 calc R U . B 1
H33D H 0.12188 0.289655 0.799131 0.121 Uiso 1 1 calc R U . B 1
C411 C 0.3484(5) 0.2080(2) 1.0102(4) 0.074(2) Uani 1 1 d . . . B 1
C412 C 0.4152(6) 0.1928(3) 1.0609(5) 0.097(3) Uani 1 1 d . . . B 1
H412 H 0.452851 0.212596 1.085003 0.116 Uiso 1 1 calc R U . B 1
C413 C 0.4291(8) 0.1503(4) 1.0774(6) 0.128(4) Uani 1 1 d . . . B 1
H413 H 0.474464 0.141228 1.112525 0.154 Uiso 1 1 calc R U . B 1
C414 C 0.3736(11) 0.1213(4) 1.0405(8) 0.150(6) Uani 1 1 d . . . B 1
H414 H 0.382307 0.092054 1.05031 0.181 Uiso 1 1 calc R U . B 1
C415 C 0.3052(9) 0.1343(4) 0.9891(9) 0.160(5) Uani 1 1 d . . . B 1
H415 H 0.267124 0.114431 0.966015 0.192 Uiso 1 1 calc R U . B 1
C416 C 0.2955(6) 0.1777(3) 0.9735(6) 0.122(3) Uani 1 1 d . . . B 1
H416 H 0.25133 0.18678 0.936634 0.147 Uiso 1 1 calc R U . B 1
C421 C 0.3817(4) 0.2866(2) 1.0842(3) 0.0558(16) Uani 1 1 d . . . B 1
C422 C 0.4546(4) 0.3040(2) 1.1058(4) 0.075(2) Uani 1 1 d . . . B 1
H422 H 0.480728 0.3058 1.07296 0.09 Uiso 1 1 calc R U . B 1
C423 C 0.4876(5) 0.3186(3) 1.1758(5) 0.092(3) Uani 1 1 d . . . B 1
H423 H 0.536071 0.330777 1.189599 0.111 Uiso 1 1 calc R U . B 1
C424 C 0.4520(5) 0.3161(3) 1.2263(5) 0.094(3) Uani 1 1 d . . . B 1
H424 H 0.475464 0.327152 1.273082 0.112 Uiso 1 1 calc R U . B 1
C425 C 0.3829(5) 0.2975(3) 1.2079(4) 0.089(2) Uani 1 1 d . . . B 1
H425 H 0.358852 0.294606 1.242294 0.106 Uiso 1 1 calc R U . B 1
C426 C 0.3471(4) 0.2824(2) 1.1361(4) 0.076(2) Uani 1 1 d . . . B 1
H426 H 0.299278 0.269443 1.123331 0.091 Uiso 1 1 calc R U . B 1
C431 C 0.2341(4) 0.2732(3) 0.9737(4) 0.075(2) Uani 1 1 d . . . B 1
H43A H 0.219443 0.255438 1.007674 0.09 Uiso 1 1 calc R U . B 1
H43B H 0.225536 0.303057 0.983577 0.09 Uiso 1 1 calc R U . B 1
C432 C 0.1825(4) 0.2620(3) 0.8953(4) 0.090(3) Uani 1 1 d . . . B 1
H43C H 0.212126 0.245598 0.872139 0.108 Uiso 1 1 calc R U . B 1
H43D H 0.141317 0.243654 0.897743 0.108 Uiso 1 1 calc R U . B 1
N1 N 0.4461(3) 0.1205(2) 0.4448(3) 0.0754(17) Uani 1 1 d . . . A 1
N2 N 0.4587(3) 0.17310(19) 0.3437(3) 0.0660(15) Uani 1 1 d . . . A 1
N3 N 0.4209(3) 0.35043(19) 0.9401(3) 0.0670(15) Uani 1 1 d . . . B 1
N4 N 0.4588(3) 0.3050(2) 0.8436(3) 0.0666(15) Uani 1 1 d . . . B 1
O1' O 0.4939(2) 0.25099(14) 0.9699(2) 0.0617(11) Uani 1 1 d . . . B 1
O1 O 0.3521(3) 0.24050(15) 0.3657(3) 0.0729(13) Uani 1 1 d . . . A 1
O2' O 0.3998(2) 0.22182(14) 0.8796(2) 0.0624(12) Uani 1 1 d . . . B 1
O2 O 0.4568(3) 0.22857(16) 0.4581(3) 0.0731(13) Uani 1 1 d . . . A 1
O1W O 0.0282(13) 0.0485(7) 0.1958(10) 0.240(10) Uani 0.5 1 d . . P E 1
H1WA H -0.008103 0.032278 0.170727 0.361 Uiso 0.5 1 d R U P E 1
H1WB H 0.018487 0.053687 0.234475 0.361 Uiso 0.5 1 d R U P E 1
O4 O 0.3371(3) 0.40468(17) 0.3400(3) 0.0879(16) Uani 1 1 d . . . A 1
O5' O 0.6135(3) 0.05733(15) 0.9752(3) 0.0771(13) Uani 1 1 d . . . D 1
O5 O 0.4679(3) 0.43285(19) 0.4380(3) 0.0911(16) Uani 1 1 d . . . A 1
O6' O 0.4674(3) 0.06428(16) 0.8766(3) 0.0811(14) Uani 1 1 d . . . B 1
O6 O 0.5766(3) 0.37737(18) 0.5215(4) 0.0924(16) Uani 1 1 d . . . A 1
O41 O 0.2426(3) 0.3862(3) 0.3730(6) 0.169(4) Uani 1 1 d . . . A 1
O51 O 0.4982(4) 0.4299(2) 0.3368(4) 0.110(2) Uani 1 1 d . . . A 1
O51' O 0.6451(5) 0.0690(2) 0.8775(5) 0.146(3) Uani 1 1 d . . . D 1
O61' O 0.4458(3) 0.04093(19) 0.9771(4) 0.0978(18) Uani 1 1 d . . . B 1
O61 O 0.5240(5) 0.3827(3) 0.6076(4) 0.161(3) Uani 1 1 d . . . A 1
P1 P 0.29839(11) 0.13081(8) 0.31738(11) 0.0855(7) Uani 1 1 d . . . A 1
P2 P 0.31918(12) 0.18317(9) 0.48497(12) 0.0897(7) Uani 1 1 d . . . A 1
P3 P 0.28632(10) 0.31715(7) 0.81988(10) 0.0698(6) Uani 1 1 d . . . B 1
P4 P 0.33661(10) 0.26540(6) 0.99067(10) 0.0590(5) Uani 1 1 d . . . B 1
P5 P 0.24835(18) 0.00283(13) 0.5037(2) 0.1370(12) Uani 1 1 d . . . F 1
F1 F 0.2014(10) 0.0027(4) 0.5547(9) 0.1355(19) Uani 0.5 1 d . . P F 1
F2 F 0.3280(8) -0.0091(4) 0.5689(8) 0.1355(19) Uani 0.5 1 d . . P F 1
F3 F 0.2998(9) 0.0063(4) 0.4521(8) 0.1355(19) Uani 0.5 1 d . . P F 1
F4 F 0.1831(7) 0.0108(5) 0.4278(7) 0.1355(19) Uani 0.5 1 d . . P F 1
F5 F 0.2647(7) 0.0529(4) 0.5236(7) 0.1355(19) Uani 0.5 1 d . . P F 1
F6 F 0.2536(8) -0.0461(4) 0.4902(8) 0.1355(19) Uani 0.5 1 d . . P F 1
P6 P 0.1561(2) 0.02383(15) 0.8488(2) 0.1479(13) Uani 1 1 d . . . G 1
F12 F 0.1668(4) 0.0549(3) 0.9140(4) 0.186(3) Uani 1 1 d . . . G 1
F7 F 0.1354(11) -0.0121(4) 0.8886(8) 0.367(10) Uani 1 1 d . . . G 1
F8 F 0.0772(6) 0.0405(3) 0.8119(6) 0.281(7) Uani 1 1 d . . . G 1
F10 F 0.2374(5) 0.0121(5) 0.8784(6) 0.288(6) Uani 1 1 d . . . G 1
F11 F 0.1520(8) -0.0014(4) 0.7823(5) 0.355(9) Uani 1 1 d . . . G 1
F9 F 0.1841(9) 0.0617(4) 0.8183(6) 0.285(6) Uani 1 1 d . . . G 1
O41' O 0.6670(6) 0.1287(5) 1.1453(5) 0.244(6) Uani 1 1 d . . . H 1
C321 C 0.2399(4) 0.2834(4) 0.7403(4) 0.088(3) Uani 1 1 d . . . B 1
C322 C 0.1880(5) 0.3005(4) 0.6762(5) 0.130(4) Uani 1 1 d . . . B 1
H322 H 0.178605 0.329923 0.67675 0.156 Uiso 1 1 d R U . B 1
C323 C 0.1493(7) 0.2734(6) 0.6188(7) 0.163(7) Uani 1 1 d . . . B 1
H323 H 0.114851 0.286631 0.57783 0.195 Uiso 1 1 d R U . B 1
C324 C 0.1662(8) 0.2323(7) 0.6230(9) 0.193(9) Uani 1 1 d . . . B 1
H324 H 0.141121 0.21612 0.581448 0.231 Uiso 1 1 d R U . B 1
C325 C 0.2146(7) 0.2134(5) 0.6835(8) 0.178(6) Uani 1 1 d . . . B 1
H325 H 0.22395 0.183968 0.682888 0.213 Uiso 1 1 d R U . B 1
C326 C 0.2541(5) 0.2401(4) 0.7432(6) 0.118(4) Uani 1 1 d . . . B 1
H326 H 0.288584 0.226854 0.784127 0.141 Uiso 1 1 d R U . B 1
F1A F 0.3020(13) -0.0321(8) 0.5582(14) 0.234(4) Uani 0.5 1 d . . P I 2
F5A F 0.1818(12) 0.0370(7) 0.4692(12) 0.234(4) Uani 0.5 1 d . . P J 2
F6A F 0.1877(15) -0.0137(8) 0.5385(17) 0.234(4) Uani 0.5 1 d . . P K 2
F4A F 0.2893(12) 0.0235(7) 0.5861(12) 0.234(4) Uani 0.5 1 d . . P L 2
F2A F 0.1868(12) -0.0314(8) 0.4560(12) 0.234(4) Uani 0.5 1 d . . P K 2
F3A F 0.3088(14) 0.0238(8) 0.4824(12) 0.234(4) Uani 0.5 1 d . . P M 2
C15A C 0.1817(11) 0.2155(7) 0.1557(10) 0.078(3) Uani 0.5 1 d . . P N 2
H15A H 0.171626 0.24488 0.152767 0.093 Uiso 0.5 1 d R U P N 2
C14A C 0.1542(9) 0.1897(6) 0.0959(10) 0.078(3) Uani 0.5 1 d . . P N 2
H14A H 0.123284 0.201782 0.051987 0.093 Uiso 0.5 1 d R U P N 2
C13A C 0.1696(8) 0.1462(6) 0.1002(9) 0.078(3) Uani 0.5 1 d . . P N 2
H13E H 0.148783 0.128789 0.059217 0.093 Uiso 0.5 1 d R U P N 2
C16A C 0.2153(8) 0.1280(7) 0.1672(9) 0.078(3) Uani 0.5 1 d . . P N 2
H16A H 0.225442 0.098577 0.170138 0.093 Uiso 0.5 1 d R U P N 2
C12A C 0.2445(10) 0.1551(8) 0.2288(11) 0.078(3) Uani 0.5 1 d . . P N 2
C11A C 0.2277(12) 0.1992(8) 0.2217(11) 0.078(3) Uani 0.5 1 d . . P N 2
H11A H 0.248499 0.216531 0.262709 0.093 Uiso 0.5 1 d R U P N 2
C42' C 0.7930(4) 0.1064(3) 1.1506(5) 0.108(3) Uani 1 1 d . . . . .
H42D H 0.817427 0.102489 1.114995 0.162 Uiso 1 1 calc R U . . .
H42E H 0.820274 0.127721 1.185578 0.162 Uiso 1 1 calc R U . . .
H42F H 0.793037 0.079592 1.175243 0.162 Uiso 1 1 calc R U . . .
C4' C 0.6118(4) 0.1327(2) 1.0029(4) 0.071(2) Uani 1 1 d . . . . .
C41' C 0.7090(8) 0.1217(4) 1.1117(7) 0.132(4) Uani 1 1 d . . . . .
C5' C 0.5766(4) 0.0968(2) 0.9641(4) 0.0650(18) 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
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -12 0.066
-2 -1 11 0.068
5 0 -1 0.172
-7 0 1 0.177
-1 -11 0 0.071
0 1 0 0.068
-4 6 1 0.158
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
N1 Ru1 N2 78.5(2) . . ?
N1 Ru1 O1 161.3(2) . . ?
N2 Ru1 O1 90.2(2) . . ?
N1 Ru1 O2 103.5(2) . . ?
N2 Ru1 O2 81.99(19) . . ?
O1 Ru1 O2 59.83(18) . . ?
N1 Ru1 P1 88.03(17) . . ?
N2 Ru1 P1 91.81(16) . . ?
O1 Ru1 P1 107.33(15) . . ?
O2 Ru1 P1 165.47(13) . . ?
N1 Ru1 P2 99.1(2) . . ?
N2 Ru1 P2 167.43(16) . . ?
O1 Ru1 P2 88.72(13) . . ?
O2 Ru1 P2 86.65(14) . . ?
P1 Ru1 P2 100.46(9) . . ?
N1 Ru1 C1 132.8(2) . . ?
N2 Ru1 C1 85.5(2) . . ?
O1 Ru1 C1 30.04(19) . . ?
O2 Ru1 C1 29.78(18) . . ?
P1 Ru1 C1 137.04(18) . . ?
P2 Ru1 C1 87.31(16) . . ?
N3 Ru2 N4 79.1(2) . . ?
N3 Ru2 O2' 161.7(2) . . ?
N4 Ru2 O2' 89.4(2) . . ?
N3 Ru2 O1' 103.28(19) . . ?
N4 Ru2 O1' 83.30(19) . . ?
O2' Ru2 O1' 60.78(16) . . ?
N3 Ru2 P3 86.37(17) . . ?
N4 Ru2 P3 90.64(16) . . ?
O2' Ru2 P3 108.23(13) . . ?
O1' Ru2 P3 167.35(13) . . ?
N3 Ru2 P4 101.07(17) . . ?
N4 Ru2 P4 169.98(16) . . ?
O2' Ru2 P4 87.72(13) . . ?
O1' Ru2 P4 86.93(12) . . ?
P3 Ru2 P4 99.37(7) . . ?
N3 Ru2 C1' 132.9(2) . . ?
N4 Ru2 C1' 86.2(2) . . ?
O2' Ru2 C1' 30.67(19) . . ?
O1' Ru2 C1' 30.11(18) . . ?
P3 Ru2 C1' 138.68(19) . . ?
P4 Ru2 C1' 86.44(14) . . ?
O2 C1 O1 118.2(8) . . ?
O2 C1 C2 122.2(7) . . ?
O1 C1 C2 119.6(7) . . ?
O2 C1 Ru1 60.2(4) . . ?
O1 C1 Ru1 58.0(4) . . ?
C2 C1 Ru1 177.5(6) . . ?
O1' C1' O2' 119.5(6) . . ?
O1' C1' C2' 123.0(6) . . ?
O2' C1' C2' 117.4(6) . . ?
O1' C1' Ru2 61.2(3) . . ?
O2' C1' Ru2 58.3(3) . . ?
C2' C1' Ru2 175.7(6) . . ?
C7 C2 C3 120.6(7) . . ?
C7 C2 C1 119.5(7) . . ?
C3 C2 C1 119.9(7) . . ?
C7' C2' C3' 119.8(6) . . ?
C7' C2' C1' 121.5(6) . . ?
C3' C2' C1' 118.6(6) . . ?
C4' C3' C2' 118.6(6) . . ?
C4' C3' H3' 120.7 . . ?
C2' C3' H3' 120.7 . . ?
C4 C3 C2 118.4(7) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C41' O4' C4' 118.7(9) . . ?
C3 C4 C5 121.0(7) . . ?
C3 C4 O4 123.0(7) . . ?
C5 C4 O4 115.6(8) . . ?
C4 C5 O5 120.2(7) . . ?
C4 C5 C6 119.1(8) . . ?
O5 C5 C6 120.6(8) . . ?
C5' C6' C7' 120.4(6) . . ?
C5' C6' O6' 119.5(7) . . ?
C7' C6' O6' 120.1(7) . . ?
C7 C6 C5 120.2(8) . . ?
C7 C6 O6 122.6(7) . . ?
C5 C6 O6 117.2(8) . . ?
C2' C7' C6' 120.3(6) . . ?
C2' C7' H7' 119.9 . . ?
C6' C7' H7' 119.9 . . ?
C6 C7 C2 120.7(7) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
N1 C8 C9 120.4(9) . . ?
N1 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 121.4(10) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 118.3(9) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C12 121.1(9) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
N1 C12 C11 119.6(8) . . ?
N1 C12 C13 116.6(7) . . ?
C11 C12 C13 123.7(8) . . ?
N2 C13 C14 120.9(8) . . ?
N2 C13 C12 114.2(7) . . ?
C14 C13 C12 124.9(8) . . ?
C15 C14 C13 119.9(9) . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C14 C15 C16 119.5(9) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 118.8(9) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N2 C17 C16 123.2(8) . . ?
N2 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N3 C28 C29 123.4(8) . . ?
N3 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C28 C29 C30 119.7(10) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 118.4(10) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C30 C31 C32 119.8(10) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N3 C32 C31 121.1(9) . . ?
N3 C32 C33 115.8(7) . . ?
C31 C32 C33 123.0(8) . . ?
N4 C33 C34 120.9(9) . . ?
N4 C33 C32 115.5(6) . . ?
C34 C33 C32 123.5(9) . . ?
C35 C34 C33 119.1(10) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 122.1(9) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C37 115.8(9) . . ?
C35 C36 H36 122.1 . . ?
C37 C36 H36 122.1 . . ?
N4 C37 C36 122.1(9) . . ?
N4 C37 H37 119 . . ?
C36 C37 H37 119 . . ?
O41 C41 O4 121.0(8) . . ?
O41 C41 C42 124.1(9) . . ?
O4 C41 C42 114.6(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O51 C51 O5 120.5(9) . . ?
O51 C51 C52 128.7(10) . . ?
O5 C51 C52 110.8(10) . . ?
O51' C51' O5' 120.3(8) . . ?
O51' C51' C52' 127.0(9) . . ?
O5' C51' C52' 112.7(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51' C52' H52D 109.5 . . ?
C51' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
O61' C61' O6' 121.5(7) . . ?
O61' C61' C62' 129.7(8) . . ?
O6' C61' C62' 108.8(8) . . ?
C61' C62' H62A 109.5 . . ?
C61' C62' H62B 109.5 . . ?
H62A C62' H62B 109.5 . . ?
C61' C62' H62C 109.5 . . ?
H62A C62' H62C 109.5 . . ?
H62B C62' H62C 109.5 . . ?
O61 C62 O6 120.7(9) . . ?
O61 C62 C63 125.7(11) . . ?
O6 C62 C63 113.4(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C116 C111 C112 115.3(10) . . ?
C116 C111 P1 121.0(9) . . ?
C112 C111 P1 123.1(8) . . ?
C113 C112 C111 122.4(11) . . ?
C113 C112 H112 118.8 . . ?
C111 C112 H112 118.8 . . ?
C112 C113 C114 119.8(12) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C115 C114 C113 121.3(13) . . ?
C115 C114 H114 119.4 . . ?
C113 C114 H114 119.4 . . ?
C116 C115 C114 120.3(12) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C115 C116 C111 121.0(11) . . ?
C115 C116 H116 119.5 . . ?
C111 C116 H116 119.5 . . ?
C122 C121 C126 120 . . ?
C122 C121 P1 118.0(16) . . ?
C126 C121 P1 122.0(16) . . ?
C121 C122 C123 120 . . ?
C121 C122 H122 120 . . ?
C123 C122 H122 120 . . ?
C124 C123 C122 120 . . ?
C124 C123 H123 120 . . ?
C122 C123 H123 120 . . ?
C123 C124 C125 120 . . ?
C123 C124 H124 120 . . ?
C125 C124 H124 120 . . ?
C126 C125 C124 120 . . ?
C126 C125 H125 120 . . ?
C124 C125 H125 120 . . ?
C125 C126 C121 120 . . ?
C125 C126 H126 120 . . ?
C121 C126 H126 120 . . ?
C132 C131 P1 115.5(7) . . ?
C132 C131 H13A 108.4 . . ?
P1 C131 H13A 108.4 . . ?
C132 C131 H13B 108.4 . . ?
P1 C131 H13B 108.4 . . ?
H13A C131 H13B 107.5 . . ?
C232 C132 C131 116.5(8) . . ?
C232 C132 H13C 108.2 . . ?
C131 C132 H13C 108.2 . . ?
C232 C132 H13D 108.2 . . ?
C131 C132 H13D 108.2 . . ?
H13C C132 H13D 107.3 . . ?
C216 C211 C212 120.0(12) . . ?
C216 C211 P2 122.4(8) . . ?
C212 C211 P2 117.4(11) . . ?
C213 C212 C211 115.9(14) . . ?
C213 C212 H212 122.1 . . ?
C211 C212 H212 122.1 . . ?
C214 C213 C212 121.4(15) . . ?
C214 C213 H213 119.3 . . ?
C212 C213 H213 119.3 . . ?
C213 C214 C215 122.9(16) . . ?
C213 C214 H214 118.6 . . ?
C215 C214 H214 118.6 . . ?
C214 C215 C216 118.2(16) . . ?
C214 C215 H215 120.9 . . ?
C216 C215 H215 120.9 . . ?
C215 C216 C211 121.6(12) . . ?
C215 C216 H216 119.2 . . ?
C211 C216 H216 119.2 . . ?
C222 C221 C226 117.7(8) . . ?
C222 C221 P2 119.6(6) . . ?
C226 C221 P2 122.5(7) . . ?
C223 C222 C221 122.2(8) . . ?
C223 C222 H222 118.9 . . ?
C221 C222 H222 118.9 . . ?
C222 C223 C224 118.0(9) . . ?
C222 C223 H223 121 . . ?
C224 C223 H223 121 . . ?
C225 C224 C223 122.3(10) . . ?
C225 C224 H224 118.9 . . ?
C223 C224 H224 118.9 . . ?
C224 C225 C226 119.8(10) . . ?
C224 C225 H225 120.1 . . ?
C226 C225 H225 120.1 . . ?
C221 C226 C225 119.9(9) . . ?
C221 C226 H226 120 . . ?
C225 C226 H226 120 . . ?
C232 C231 P2 112.5(7) . . ?
C232 C231 H23A 109.1 . . ?
P2 C231 H23A 109.1 . . ?
C232 C231 H23B 109.1 . . ?
P2 C231 H23B 109.1 . . ?
H23A C231 H23B 107.8 . . ?
C132 C232 C231 114.0(11) . . ?
C132 C232 H23C 108.8 . . ?
C231 C232 H23C 108.8 . . ?
C132 C232 H23D 108.8 . . ?
C231 C232 H23D 108.8 . . ?
H23C C232 H23D 107.7 . . ?
C316 C311 C312 119.1(9) . . ?
C316 C311 P3 121.6(7) . . ?
C312 C311 P3 119.1(8) . . ?
C313 C312 C311 120.7(11) . . ?
C313 C312 H312 119.6 . . ?
C311 C312 H312 119.6 . . ?
C314 C313 C312 120.5(13) . . ?
C314 C313 H313 119.7 . . ?
C312 C313 H313 119.7 . . ?
C313 C314 C315 122.9(14) . . ?
C313 C314 H314 118.6 . . ?
C315 C314 H314 118.6 . . ?
C316 C315 C314 115.3(13) . . ?
C316 C315 H315 122.4 . . ?
C314 C315 H315 122.4 . . ?
C311 C316 C315 121.0(10) . . ?
C311 C316 H316 119.5 . . ?
C315 C316 H316 119.5 . . ?
C332 C331 P3 116.6(6) . . ?
C332 C331 H33A 108.1 . . ?
P3 C331 H33A 108.1 . . ?
C332 C331 H33B 108.1 . . ?
P3 C331 H33B 108.1 . . ?
H33A C331 H33B 107.3 . . ?
C432 C332 C331 115.9(6) . . ?
C432 C332 H33C 108.3 . . ?
C331 C332 H33C 108.3 . . ?
C432 C332 H33D 108.3 . . ?
C331 C332 H33D 108.3 . . ?
H33C C332 H33D 107.4 . . ?
C416 C411 C412 116.6(9) . . ?
C416 C411 P4 123.3(8) . . ?
C412 C411 P4 120.0(6) . . ?
C413 C412 C411 123.6(10) . . ?
C413 C412 H412 118.2 . . ?
C411 C412 H412 118.2 . . ?
C412 C413 C414 117.6(12) . . ?
C412 C413 H413 121.2 . . ?
C414 C413 H413 121.2 . . ?
C413 C414 C415 122.0(13) . . ?
C413 C414 H414 119 . . ?
C415 C414 H414 119 . . ?
C416 C415 C414 117.5(13) . . ?
C416 C415 H415 121.2 . . ?
C414 C415 H415 121.2 . . ?
C411 C416 C415 122.6(12) . . ?
C411 C416 H416 118.7 . . ?
C415 C416 H416 118.7 . . ?
C426 C421 C422 118.1(6) . . ?
C426 C421 P4 121.4(5) . . ?
C422 C421 P4 120.3(5) . . ?
C423 C422 C421 119.3(7) . . ?
C423 C422 H422 120.3 . . ?
C421 C422 H422 120.3 . . ?
C424 C423 C422 122.5(8) . . ?
C424 C423 H423 118.7 . . ?
C422 C423 H423 118.7 . . ?
C425 C424 C423 119.4(8) . . ?
C425 C424 H424 120.3 . . ?
C423 C424 H424 120.3 . . ?
C424 C425 C426 119.5(8) . . ?
C424 C425 H425 120.3 . . ?
C426 C425 H425 120.3 . . ?
C421 C426 C425 121.1(7) . . ?
C421 C426 H426 119.5 . . ?
C425 C426 H426 119.5 . . ?
C432 C431 P4 113.8(5) . . ?
C432 C431 H43A 108.8 . . ?
P4 C431 H43A 108.8 . . ?
C432 C431 H43B 108.8 . . ?
P4 C431 H43B 108.8 . . ?
H43A C431 H43B 107.7 . . ?
C332 C432 C431 114.8(7) . . ?
C332 C432 H43C 108.6 . . ?
C431 C432 H43C 108.6 . . ?
C332 C432 H43D 108.6 . . ?
C431 C432 H43D 108.6 . . ?
H43C C432 H43D 107.5 . . ?
C12 N1 C8 119.1(7) . . ?
C12 N1 Ru1 114.0(5) . . ?
C8 N1 Ru1 126.9(6) . . ?
C17 N2 C13 117.6(7) . . ?
C17 N2 Ru1 126.7(5) . . ?
C13 N2 Ru1 115.1(5) . . ?
C28 N3 C32 117.5(7) . . ?
C28 N3 Ru2 128.0(5) . . ?
C32 N3 Ru2 114.4(5) . . ?
C37 N4 C33 119.8(7) . . ?
C37 N4 Ru2 126.0(5) . . ?
C33 N4 Ru2 114.0(5) . . ?
C1' O1' Ru2 88.7(4) . . ?
C1 O1 Ru1 92.0(4) . . ?
C1' O2' Ru2 91.0(4) . . ?
C1 O2 Ru1 90.0(5) . . ?
H1WA O1W H1WB 104.5 . . ?
C41 O4 C4 121.1(6) . . ?
C51' O5' C5' 117.2(6) . . ?
C5 O5 C51 114.8(7) . . ?
C61' O6' C6' 115.1(6) . . ?
C62 O6 C6 116.7(6) . . ?
C131 P1 C111 102.4(5) . . ?
C131 P1 C121 98.9(8) . . ?
C111 P1 C121 107.4(10) . . ?
C131 P1 Ru1 121.0(3) . . ?
C111 P1 Ru1 111.1(2) . . ?
C121 P1 Ru1 114.6(10) . . ?
C231 P2 C221 104.9(4) . . ?
C231 P2 C211 101.8(5) . . ?
C221 P2 C211 99.9(4) . . ?
C231 P2 Ru1 121.6(4) . . ?
C221 P2 Ru1 112.7(3) . . ?
C211 P2 Ru1 113.2(3) . . ?
C311 P3 C321 103.5(4) . . ?
C311 P3 C331 101.1(4) . . ?
C321 P3 C331 101.5(4) . . ?
C311 P3 Ru2 112.1(2) . . ?
C321 P3 Ru2 116.0(3) . . ?
C331 P3 Ru2 120.3(3) . . ?
C411 P4 C431 102.1(4) . . ?
C411 P4 C421 99.3(3) . . ?
C431 P4 C421 102.8(3) . . ?
C411 P4 Ru2 113.4(2) . . ?
C431 P4 Ru2 121.0(2) . . ?
C421 P4 Ru2 115.3(2) . . ?
F1 P5 F6 101.0(7) . . ?
F1 P5 F4 100.3(8) . . ?
F6 P5 F4 93.9(8) . . ?
F1 P5 F5 87.0(7) . . ?
F6 P5 F5 166.4(7) . . ?
F4 P5 F5 95.5(7) . . ?
F1 P5 F3 175.9(7) . . ?
F6 P5 F3 82.9(7) . . ?
F4 P5 F3 80.7(7) . . ?
F5 P5 F3 88.9(7) . . ?
F1 P5 F2 93.7(8) . . ?
F6 P5 F2 79.4(7) . . ?
F4 P5 F2 165.4(7) . . ?
F5 P5 F2 89.2(7) . . ?
F3 P5 F2 85.6(7) . . ?
F10 P6 F7 91.6(9) . . ?
F10 P6 F8 171.3(9) . . ?
F7 P6 F8 97.0(10) . . ?
F10 P6 F9 84.0(8) . . ?
F7 P6 F9 172.4(9) . . ?
F8 P6 F9 87.6(8) . . ?
F10 P6 F11 87.1(6) . . ?
F7 P6 F11 96.6(9) . . ?
F8 P6 F11 90.9(6) . . ?
F9 P6 F11 89.3(8) . . ?
F10 P6 F12 90.4(5) . . ?
F7 P6 F12 91.3(7) . . ?
F8 P6 F12 90.4(4) . . ?
F9 P6 F12 82.6(6) . . ?
F11 P6 F12 171.8(9) . . ?
C326 C321 C322 118.5(10) . . ?
C326 C321 P3 120.0(7) . . ?
C322 C321 P3 121.5(9) . . ?
C323 C322 C321 119.9(13) . . ?
C323 C322 H322 123.9 . . ?
C321 C322 H322 116 . . ?
C324 C323 C322 119.5(14) . . ?
C324 C323 H323 124.3 . . ?
C322 C323 H323 116 . . ?
C323 C324 C325 123.6(15) . . ?
C323 C324 H324 115.7 . . ?
C325 C324 H324 120.7 . . ?
C324 C325 C326 117.9(14) . . ?
C324 C325 H325 119.3 . . ?
C326 C325 H325 122.6 . . ?
C321 C326 C325 120.2(11) . . ?
C321 C326 H326 122.5 . . ?
C325 C326 H326 117.3 . . ?
C14A C15A C11A 121.1(16) . . ?
C14A C15A H15A 121 . . ?
C11A C15A H15A 117.8 . . ?
C15A C14A C13A 121.0(14) . . ?
C15A C14A H14A 119 . . ?
C13A C14A H14A 120 . . ?
C14A C13A C16A 119.7(16) . . ?
C14A C13A H13E 120 . . ?
C16A C13A H13E 120.3 . . ?
C13A C16A C12A 118.9(15) . . ?
C13A C16A H16A 119.7 . . ?
C12A C16A H16A 121.4 . . ?
C11A C12A C16A 119.4(13) . . ?
C15A C11A C12A 119.8(16) . . ?
C15A C11A H11A 122.2 . . ?
C12A C11A H11A 118 . . ?
C41' C42' H42D 109.5 . . ?
C41' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C3' C4' C5' 121.9(7) . . ?
C3' C4' O4' 122.5(7) . . ?
C5' C4' O4' 115.0(6) . . ?
O41' C41' O4' 123.2(14) . . ?
O41' C41' C42' 121.6(11) . . ?
O4' C41' C42' 115.1(10) . . ?
C6' C5' C4' 118.9(7) . . ?
C6' C5' O5' 120.2(6) . . ?
C4' C5' O5' 120.8(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.069(6) . ?
Ru1 N2 2.090(6) . ?
Ru1 O1 2.166(5) . ?
Ru1 O2 2.215(5) . ?
Ru1 P1 2.278(2) . ?
Ru1 P2 2.337(2) . ?
Ru1 C1 2.553(9) . ?
Ru2 N3 2.047(6) . ?
Ru2 N4 2.089(5) . ?
Ru2 O2' 2.147(4) . ?
Ru2 O1' 2.212(4) . ?
Ru2 P3 2.2821(19) . ?
Ru2 P4 2.3334(17) . ?
Ru2 C1' 2.523(7) . ?
C1 O2 1.268(8) . ?
C1 O1 1.279(8) . ?
C1 C2 1.490(10) . ?
C1' O1' 1.266(7) . ?
C1' O2' 1.288(8) . ?
C1' C2' 1.485(9) . ?
C2 C7 1.354(10) . ?
C2 C3 1.389(9) . ?
C2' C7' 1.373(9) . ?
C2' C3' 1.394(9) . ?
C3' C4' 1.365(9) . ?
C3' H3' 0.93 . ?
C3 C4 1.362(10) . ?
C3 H3 0.93 . ?
O4' C41' 1.242(11) . ?
O4' C4' 1.421(8) . ?
C4 C5 1.372(10) . ?
C4 O4 1.398(8) . ?
C5 O5 1.379(9) . ?
C5 C6 1.381(10) . ?
C6' C5' 1.365(9) . ?
C6' C7' 1.381(9) . ?
C6' O6' 1.396(8) . ?
C6 C7 1.345(10) . ?
C6 O6 1.407(9) . ?
C7' H7' 0.93 . ?
C7 H7 0.93 . ?
C8 N1 1.361(9) . ?
C8 C9 1.404(12) . ?
C8 H8 0.93 . ?
C9 C10 1.335(14) . ?
C9 H9 0.93 . ?
C10 C11 1.373(13) . ?
C10 H10 0.93 . ?
C11 C12 1.407(11) . ?
C11 H11 0.93 . ?
C12 N1 1.358(9) . ?
C12 C13 1.469(11) . ?
C13 N2 1.349(9) . ?
C13 C14 1.392(11) . ?
C14 C15 1.345(12) . ?
C14 H14 0.93 . ?
C15 C16 1.359(12) . ?
C15 H15 0.93 . ?
C16 C17 1.369(10) . ?
C16 H16 0.93 . ?
C17 N2 1.335(9) . ?
C17 H17 0.93 . ?
C28 N3 1.328(9) . ?
C28 C29 1.359(11) . ?
C28 H28 0.93 . ?
C29 C30 1.364(14) . ?
C29 H29 0.93 . ?
C30 C31 1.375(14) . ?
C30 H30 0.93 . ?
C31 C32 1.377(11) . ?
C31 H31 0.93 . ?
C32 N3 1.368(9) . ?
C32 C33 1.461(11) . ?
C33 N4 1.344(9) . ?
C33 C34 1.362(11) . ?
C34 C35 1.340(13) . ?
C34 H34 0.93 . ?
C35 C36 1.370(13) . ?
C35 H35 0.93 . ?
C36 C37 1.404(11) . ?
C36 H36 0.93 . ?
C37 N4 1.317(9) . ?
C37 H37 0.93 . ?
C41 O41 1.171(10) . ?
C41 O4 1.299(10) . ?
C41 C42 1.482(11) . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C51 O51 1.174(10) . ?
C51 O5 1.395(11) . ?
C51 C52 1.496(12) . ?
C51' O51' 1.200(10) . ?
C51' O5' 1.346(9) . ?
C51' C52' 1.449(11) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C52' H52D 0.96 . ?
C52' H52E 0.96 . ?
C52' H52F 0.96 . ?
C61' O61' 1.190(9) . ?
C61' O6' 1.387(9) . ?
C61' C62' 1.498(11) . ?
C62' H62A 0.96 . ?
C62' H62B 0.96 . ?
C62' H62C 0.96 . ?
C62 O61 1.208(10) . ?
C62 O6 1.344(11) . ?
C62 C63 1.473(12) . ?
C63 H63A 0.96 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C111 C116 1.426(12) . ?
C111 C112 1.446(13) . ?
C111 P1 1.865(10) . ?
C112 C113 1.329(13) . ?
C112 H112 0.93 . ?
C113 C114 1.376(15) . ?
C113 H113 0.93 . ?
C114 C115 1.372(17) . ?
C114 H114 0.93 . ?
C115 C116 1.362(15) . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C121 C122 1.39 . ?
C121 C126 1.39 . ?
C121 P1 1.954(15) . ?
C122 C123 1.39 . ?
C122 H122 0.93 . ?
C123 C124 1.39 . ?
C123 H123 0.93 . ?
C124 C125 1.39 . ?
C124 H124 0.93 . ?
C125 C126 1.39 . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C131 C132 1.596(14) . ?
C131 P1 1.859(8) . ?
C131 H13A 0.97 . ?
C131 H13B 0.97 . ?
C132 C232 1.492(15) . ?
C132 H13C 0.97 . ?
C132 H13D 0.97 . ?
C211 C216 1.396(13) . ?
C211 C212 1.429(14) . ?
C211 P2 1.905(11) . ?
C212 C213 1.413(17) . ?
C212 H212 0.93 . ?
C213 C214 1.354(19) . ?
C213 H213 0.93 . ?
C214 C215 1.360(16) . ?
C214 H214 0.93 . ?
C215 C216 1.370(14) . ?
C215 H215 0.93 . ?
C216 H216 0.93 . ?
C221 C222 1.386(11) . ?
C221 C226 1.393(11) . ?
C221 P2 1.843(8) . ?
C222 C223 1.369(11) . ?
C222 H222 0.93 . ?
C223 C224 1.389(13) . ?
C223 H223 0.93 . ?
C224 C225 1.323(13) . ?
C224 H224 0.93 . ?
C225 C226 1.408(13) . ?
C225 H225 0.93 . ?
C226 H226 0.93 . ?
C231 C232 1.546(12) . ?
C231 P2 1.816(9) . ?
C231 H23A 0.97 . ?
C231 H23B 0.97 . ?
C232 H23C 0.97 . ?
C232 H23D 0.97 . ?
C311 C316 1.379(12) . ?
C311 C312 1.402(11) . ?
C311 P3 1.821(9) . ?
C312 C313 1.371(15) . ?
C312 H312 0.93 . ?
C313 C314 1.310(17) . ?
C313 H313 0.93 . ?
C314 C315 1.441(18) . ?
C314 H314 0.93 . ?
C315 C316 1.425(15) . ?
C315 H315 0.93 . ?
C316 H316 0.93 . ?
C331 C332 1.515(11) . ?
C331 P3 1.839(7) . ?
C331 H33A 0.97 . ?
C331 H33B 0.97 . ?
C332 C432 1.489(11) . ?
C332 H33C 0.97 . ?
C332 H33D 0.97 . ?
C411 C416 1.373(11) . ?
C411 C412 1.381(11) . ?
C411 P4 1.817(8) . ?
C412 C413 1.360(12) . ?
C412 H412 0.93 . ?
C413 C414 1.373(16) . ?
C413 H413 0.93 . ?
C414 C415 1.382(17) . ?
C414 H414 0.93 . ?
C415 C416 1.380(15) . ?
C415 H415 0.93 . ?
C416 H416 0.93 . ?
C421 C426 1.380(9) . ?
C421 C422 1.387(9) . ?
C421 P4 1.846(7) . ?
C422 C423 1.367(10) . ?
C422 H422 0.93 . ?
C423 C424 1.364(11) . ?
C423 H423 0.93 . ?
C424 C425 1.344(11) . ?
C424 H424 0.93 . ?
C425 C426 1.407(10) . ?
C425 H425 0.93 . ?
C426 H426 0.93 . ?
C431 C432 1.540(10) . ?
C431 P4 1.840(7) . ?
C431 H43A 0.97 . ?
C431 H43B 0.97 . ?
C432 H43C 0.97 . ?
C432 H43D 0.97 . ?
O1W H1WA 0.85 . ?
O1W H1WB 0.8499 . ?
O5' C5' 1.385(8) . ?
P3 C321 1.825(9) . ?
P5 F1 1.536(17) . ?
P5 F6 1.549(13) . ?
P5 F4 1.578(14) . ?
P5 F5 1.606(13) . ?
P5 F3 1.613(14) . ?
P5 F2 1.631(15) . ?
P6 F10 1.471(8) . ?
P6 F7 1.483(11) . ?
P6 F8 1.490(8) . ?
P6 F9 1.491(10) . ?
P6 F11 1.494(8) . ?
P6 F12 1.552(7) . ?
O41' C41' 1.201(12) . ?
C321 C326 1.366(12) . ?
C321 C322 1.396(12) . ?
C322 C323 1.387(16) . ?
C322 H322 0.9301 . ?
C323 C324 1.31(2) . ?
C323 H323 0.9299 . ?
C324 C325 1.35(2) . ?
C324 H324 0.93 . ?
C325 C326 1.412(13) . ?
C325 H325 0.93 . ?
C326 H326 0.93 . ?
F6A F2A 1.69(3) . ?
C15A C14A 1.36(2) . ?
C15A C11A 1.374(18) . ?
C15A H15A 0.93 . ?
C14A C13A 1.38(2) . ?
C14A H14A 0.93 . ?
C13A C16A 1.408(18) . ?
C13A H13E 0.93 . ?
C16A C12A 1.41(2) . ?
C16A H16A 0.93 . ?
C12A C11A 1.40(2) . ?
C11A H11A 0.9299 . ?
C42' C41' 1.560(15) . ?
C42' H42D 0.96 . ?
C42' H42E 0.96 . ?
C42' H42F 0.96 . ?
C4' C5' 1.379(9) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 6.1(10) . . . . ?
O1 C1 C2 C7 -173.2(6) . . . . ?
O2 C1 C2 C3 -173.3(6) . . . . ?
O1 C1 C2 C3 7.4(10) . . . . ?
O1' C1' C2' C7' 173.1(6) . . . . ?
O2' C1' C2' C7' -8.8(9) . . . . ?
O1' C1' C2' C3' -2.9(9) . . . . ?
O2' C1' C2' C3' 175.2(6) . . . . ?
C7' C2' C3' C4' 3.8(10) . . . . ?
C1' C2' C3' C4' 179.8(6) . . . . ?
C7 C2 C3 C4 -0.5(10) . . . . ?
C1 C2 C3 C4 178.9(6) . . . . ?
C2 C3 C4 C5 2.5(10) . . . . ?
C2 C3 C4 O4 175.1(6) . . . . ?
C3 C4 C5 O5 -179.3(6) . . . . ?
O4 C4 C5 O5 7.7(10) . . . . ?
C3 C4 C5 C6 -3.9(11) . . . . ?
O4 C4 C5 C6 -177.0(6) . . . . ?
C4 C5 C6 C7 3.4(11) . . . . ?
O5 C5 C6 C7 178.7(7) . . . . ?
C4 C5 C6 O6 -179.4(6) . . . . ?
O5 C5 C6 O6 -4.1(10) . . . . ?
C3' C2' C7' C6' -2.0(10) . . . . ?
C1' C2' C7' C6' -178.0(6) . . . . ?
C5' C6' C7' C2' -1.7(10) . . . . ?
O6' C6' C7' C2' -177.8(6) . . . . ?
C5 C6 C7 C2 -1.5(11) . . . . ?
O6 C6 C7 C2 -178.5(6) . . . . ?
C3 C2 C7 C6 0.0(11) . . . . ?
C1 C2 C7 C6 -179.4(7) . . . . ?
N1 C8 C9 C10 -2.2(15) . . . . ?
C8 C9 C10 C11 -0.8(17) . . . . ?
C9 C10 C11 C12 0.9(17) . . . . ?
C10 C11 C12 N1 2.0(14) . . . . ?
C10 C11 C12 C13 -174.5(9) . . . . ?
N1 C12 C13 N2 1.7(10) . . . . ?
C11 C12 C13 N2 178.3(7) . . . . ?
N1 C12 C13 C14 -177.0(7) . . . . ?
C11 C12 C13 C14 -0.4(13) . . . . ?
N2 C13 C14 C15 0.6(13) . . . . ?
C12 C13 C14 C15 179.1(9) . . . . ?
C13 C14 C15 C16 0.6(16) . . . . ?
C14 C15 C16 C17 -1.1(16) . . . . ?
C15 C16 C17 N2 0.4(14) . . . . ?
N3 C28 C29 C30 -2.4(15) . . . . ?
C28 C29 C30 C31 3.8(17) . . . . ?
C29 C30 C31 C32 -2.9(18) . . . . ?
C30 C31 C32 N3 0.5(15) . . . . ?
C30 C31 C32 C33 177.2(9) . . . . ?
N3 C32 C33 N4 0.9(10) . . . . ?
C31 C32 C33 N4 -176.0(8) . . . . ?
N3 C32 C33 C34 177.3(7) . . . . ?
C31 C32 C33 C34 0.4(14) . . . . ?
N4 C33 C34 C35 0.1(14) . . . . ?
C32 C33 C34 C35 -176.0(9) . . . . ?
C33 C34 C35 C36 1.5(16) . . . . ?
C34 C35 C36 C37 -2.2(15) . . . . ?
C35 C36 C37 N4 1.4(12) . . . . ?
C116 C111 C112 C113 1.7(13) . . . . ?
P1 C111 C112 C113 173.5(8) . . . . ?
C111 C112 C113 C114 -0.5(16) . . . . ?
C112 C113 C114 C115 -0.7(19) . . . . ?
C113 C114 C115 C116 1(2) . . . . ?
C114 C115 C116 C111 0.7(18) . . . . ?
C112 C111 C116 C115 -1.7(13) . . . . ?
P1 C111 C116 C115 -173.8(8) . . . . ?
C126 C121 C122 C123 0 . . . . ?
P1 C121 C122 C123 -179.9(15) . . . . ?
C121 C122 C123 C124 0 . . . . ?
C122 C123 C124 C125 0 . . . . ?
C123 C124 C125 C126 0 . . . . ?
C124 C125 C126 C121 0 . . . . ?
C122 C121 C126 C125 0 . . . . ?
P1 C121 C126 C125 179.9(16) . . . . ?
P1 C131 C132 C232 -50.0(11) . . . . ?
C216 C211 C212 C213 -1.3(15) . . . . ?
P2 C211 C212 C213 -176.1(9) . . . . ?
C211 C212 C213 C214 2(2) . . . . ?
C212 C213 C214 C215 -2(2) . . . . ?
C213 C214 C215 C216 2(2) . . . . ?
C214 C215 C216 C211 -1.0(17) . . . . ?
C212 C211 C216 C215 0.9(15) . . . . ?
P2 C211 C216 C215 175.3(8) . . . . ?
C226 C221 C222 C223 -2.4(15) . . . . ?
P2 C221 C222 C223 -177.9(8) . . . . ?
C221 C222 C223 C224 2.0(16) . . . . ?
C222 C223 C224 C225 0(2) . . . . ?
C223 C224 C225 C226 -1(2) . . . . ?
C222 C221 C226 C225 0.8(16) . . . . ?
P2 C221 C226 C225 176.2(10) . . . . ?
C224 C225 C226 C221 1(2) . . . . ?
C131 C132 C232 C231 -55.2(12) . . . . ?
P2 C231 C232 C132 108.6(10) . . . . ?
C316 C311 C312 C313 0.8(14) . . . . ?
P3 C311 C312 C313 -174.6(9) . . . . ?
C311 C312 C313 C314 -4(2) . . . . ?
C312 C313 C314 C315 8(3) . . . . ?
C313 C314 C315 C316 -8(2) . . . . ?
C312 C311 C316 C315 -1.0(15) . . . . ?
P3 C311 C316 C315 174.3(9) . . . . ?
C314 C315 C316 C311 4.1(18) . . . . ?
P3 C331 C332 C432 53.2(9) . . . . ?
C416 C411 C412 C413 -2.6(13) . . . . ?
P4 C411 C412 C413 -178.6(7) . . . . ?
C411 C412 C413 C414 1.1(14) . . . . ?
C412 C413 C414 C415 -1.2(18) . . . . ?
C413 C414 C415 C416 3(2) . . . . ?
C412 C411 C416 C415 4.3(15) . . . . ?
P4 C411 C416 C415 -179.8(9) . . . . ?
C414 C415 C416 C411 -4.5(19) . . . . ?
C426 C421 C422 C423 -3.7(11) . . . . ?
P4 C421 C422 C423 -178.5(6) . . . . ?
C421 C422 C423 C424 1.1(13) . . . . ?
C422 C423 C424 C425 2.0(14) . . . . ?
C423 C424 C425 C426 -2.4(13) . . . . ?
C422 C421 C426 C425 3.3(11) . . . . ?
P4 C421 C426 C425 178.0(6) . . . . ?
C424 C425 C426 C421 -0.3(12) . . . . ?
C331 C332 C432 C431 52.0(9) . . . . ?
P4 C431 C432 C332 -106.7(7) . . . . ?
C11 C12 N1 C8 -5.0(11) . . . . ?
C13 C12 N1 C8 171.7(7) . . . . ?
C11 C12 N1 Ru1 172.5(6) . . . . ?
C13 C12 N1 Ru1 -10.8(8) . . . . ?
C9 C8 N1 C12 5.1(11) . . . . ?
C9 C8 N1 Ru1 -172.0(6) . . . . ?
C16 C17 N2 C13 0.7(12) . . . . ?
C16 C17 N2 Ru1 171.5(6) . . . . ?
C14 C13 N2 C17 -1.2(11) . . . . ?
C12 C13 N2 C17 -179.9(7) . . . . ?
C14 C13 N2 Ru1 -173.0(6) . . . . ?
C12 C13 N2 Ru1 8.3(8) . . . . ?
C29 C28 N3 C32 -0.1(11) . . . . ?
C29 C28 N3 Ru2 176.4(7) . . . . ?
C31 C32 N3 C28 1.0(11) . . . . ?
C33 C32 N3 C28 -176.0(6) . . . . ?
C31 C32 N3 Ru2 -176.0(7) . . . . ?
C33 C32 N3 Ru2 7.1(8) . . . . ?
C36 C37 N4 C33 0.1(11) . . . . ?
C36 C37 N4 Ru2 -175.6(5) . . . . ?
C34 C33 N4 C37 -0.9(11) . . . . ?
C32 C33 N4 C37 175.5(6) . . . . ?
C34 C33 N4 Ru2 175.3(6) . . . . ?
C32 C33 N4 Ru2 -8.3(8) . . . . ?
O2' C1' O1' Ru2 1.5(6) . . . . ?
C2' C1' O1' Ru2 179.5(5) . . . . ?
O2 C1 O1 Ru1 0.0(6) . . . . ?
C2 C1 O1 Ru1 179.3(5) . . . . ?
O1' C1' O2' Ru2 -1.5(6) . . . . ?
C2' C1' O2' Ru2 -179.7(5) . . . . ?
O1 C1 O2 Ru1 0.0(6) . . . . ?
C2 C1 O2 Ru1 -179.3(6) . . . . ?
O41 C41 O4 C4 -0.8(15) . . . . ?
C42 C41 O4 C4 173.9(7) . . . . ?
C3 C4 O4 C41 60.4(10) . . . . ?
C5 C4 O4 C41 -126.7(8) . . . . ?
O51' C51' O5' C5' -2.2(12) . . . . ?
C52' C51' O5' C5' 179.6(7) . . . . ?
C4 C5 O5 C51 -79.7(8) . . . . ?
C6 C5 O5 C51 105.0(8) . . . . ?
O51 C51 O5 C5 -5.3(11) . . . . ?
C52 C51 O5 C5 177.0(7) . . . . ?
O61' C61' O6' C6' 3.6(10) . . . . ?
C62' C61' O6' C6' -175.7(6) . . . . ?
C5' C6' O6' C61' 77.2(8) . . . . ?
C7' C6' O6' C61' -106.7(7) . . . . ?
O61 C62 O6 C6 2.7(14) . . . . ?
C63 C62 O6 C6 -173.5(7) . . . . ?
C7 C6 O6 C62 -93.2(9) . . . . ?
C5 C6 O6 C62 89.7(9) . . . . ?
C132 C131 P1 C111 -160.7(7) . . . . ?
C132 C131 P1 C121 -50.6(13) . . . . ?
C132 C131 P1 Ru1 75.2(8) . . . . ?
C116 C111 P1 C131 -34.1(7) . . . . ?
C112 C111 P1 C131 154.5(7) . . . . ?
C116 C111 P1 C121 -137.6(10) . . . . ?
C112 C111 P1 C121 51.0(11) . . . . ?
C116 C111 P1 Ru1 96.4(7) . . . . ?
C112 C111 P1 Ru1 -75.0(7) . . . . ?
C232 C231 P2 C221 -169.5(9) . . . . ?
C232 C231 P2 C211 86.7(9) . . . . ?
C232 C231 P2 Ru1 -40.3(10) . . . . ?
C222 C221 P2 C231 171.3(8) . . . . ?
C226 C221 P2 C231 -4.0(10) . . . . ?
C222 C221 P2 C211 -83.6(8) . . . . ?
C226 C221 P2 C211 101.2(9) . . . . ?
C222 C221 P2 Ru1 36.9(8) . . . . ?
C226 C221 P2 Ru1 -138.3(8) . . . . ?
C316 C311 P3 C321 139.5(7) . . . . ?
C312 C311 P3 C321 -45.2(7) . . . . ?
C316 C311 P3 C331 34.7(8) . . . . ?
C312 C311 P3 C331 -150.0(7) . . . . ?
C316 C311 P3 Ru2 -94.7(7) . . . . ?
C312 C311 P3 Ru2 80.6(7) . . . . ?
C332 C331 P3 C311 154.0(6) . . . . ?
C332 C331 P3 C321 47.6(7) . . . . ?
C332 C331 P3 Ru2 -82.0(6) . . . . ?
C416 C411 P4 C431 39.1(8) . . . . ?
C412 C411 P4 C431 -145.1(6) . . . . ?
C416 C411 P4 C421 144.5(7) . . . . ?
C412 C411 P4 C421 -39.7(7) . . . . ?
C416 C411 P4 Ru2 -92.7(7) . . . . ?
C412 C411 P4 Ru2 83.0(7) . . . . ?
C432 C431 P4 C411 -83.0(7) . . . . ?
C432 C431 P4 C421 174.4(6) . . . . ?
C432 C431 P4 Ru2 44.0(7) . . . . ?
C426 C421 P4 C411 -70.9(6) . . . . ?
C422 C421 P4 C411 103.8(6) . . . . ?
C426 C421 P4 C431 33.9(6) . . . . ?
C422 C421 P4 C431 -151.5(6) . . . . ?
C426 C421 P4 Ru2 167.7(5) . . . . ?
C422 C421 P4 Ru2 -17.7(6) . . . . ?
C311 P3 C321 C326 141.4(7) . . . . ?
C331 P3 C321 C326 -114.1(7) . . . . ?
Ru2 P3 C321 C326 18.1(8) . . . . ?
C311 P3 C321 C322 -40.4(8) . . . . ?
C331 P3 C321 C322 64.1(8) . . . . ?
Ru2 P3 C321 C322 -163.6(6) . . . . ?
C326 C321 C322 C323 3.3(14) . . . . ?
P3 C321 C322 C323 -175.0(8) . . . . ?
C321 C322 C323 C324 -5(2) . . . . ?
C322 C323 C324 C325 7(3) . . . . ?
C323 C324 C325 C326 -6(2) . . . . ?
C322 C321 C326 C325 -2.5(14) . . . . ?
P3 C321 C326 C325 175.8(8) . . . . ?
C324 C325 C326 C321 3.5(18) . . . . ?
C11A C15A C14A C13A 2(2) . . . . ?
C15A C14A C13A C16A -1(2) . . . . ?
C14A C13A C16A C12A 0.1(19) . . . . ?
C13A C16A C12A C11A -0.4(19) . . . . ?
C14A C15A C11A C12A -2(2) . . . . ?
C16A C12A C11A C15A 2(2) . . . . ?
C2' C3' C4' C5' -1.9(11) . . . . ?
C2' C3' C4' O4' 168.7(7) . . . . ?
C41' O4' C4' C3' 86.8(11) . . . . ?
C41' O4' C4' C5' -102.0(9) . . . . ?
C4' O4' C41' O41' -15.2(17) . . . . ?
C4' O4' C41' C42' 167.5(7) . . . . ?
C7' C6' C5' C4' 3.7(10) . . . . ?
O6' C6' C5' C4' 179.7(6) . . . . ?
C7' C6' C5' O5' -178.8(6) . . . . ?
O6' C6' C5' O5' -2.7(10) . . . . ?
C3' C4' C5' C6' -1.9(11) . . . . ?
O4' C4' C5' C6' -173.1(6) . . . . ?
C3' C4' C5' O5' -179.4(6) . . . . ?
O4' C4' C5' O5' 9.4(10) . . . . ?
C51' O5' C5' C6' 84.8(8) . . . . ?
C51' O5' C5' C4' -97.7(8) . . . . ?
