#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:45:04 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/27/1542764.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_1542764
loop_
_publ_author_name
'Roeser, Stephan'
'Bozoglian, Fernando'
'Richmond, Craig J.'
'League, Aaron B.'
'Ertem, Mehmed Z.'
'Francàs, Laia'
'Miró, Pere'
'Benet-Buchholz, Jordi'
'Cramer, Christopher J.'
'Llobet, Antoni'
_publ_section_title
;
 Water oxidation catalysis with ligand substituted Ru--bpp type complexes
;
_journal_issue                   13
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              5088
_journal_paper_doi               10.1039/C6CY00197A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C50 H45 Cl F12 N10 O3 P2 Ru2'
_chemical_formula_weight         1361.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.869(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.067(3)
_cell_length_b                   15.5582(10)
_cell_length_c                   18.7893(13)
_cell_measurement_reflns_used    5063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.26
_cell_volume                     10530.2(13)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36553
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.13
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         8988
_refine_ls_number_restraints     1400
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0952P)²+28.7851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                5573
_reflns_number_total             8988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cy00197a2.cif
_cod_data_source_block           u17_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542764--1542765.cif.
;
_cod_original_cell_volume        10530.1(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1542764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.123799(18) 0.26429(4) 1.01829(3) 0.0389(2) Uani 1 1 d . . .
Ru2 Ru 0.094777(19) 0.05999(4) 0.91023(3) 0.0361(2) Uani 1 1 d . . .
Cl1 Cl 0.09228(6) 0.12460(11) 1.02880(8) 0.0409(5) Uani 1 1 d . A .
N2 N 0.12116(18) 0.2860(4) 1.1212(3) 0.0409(15) Uani 1 1 d . A .
N3 N 0.07325(17) 0.3260(3) 1.0218(3) 0.0345(14) Uani 1 1 d . A .
N4 N 0.14887(18) 0.3725(4) 0.9794(3) 0.0475(17) Uani 1 1 d . A .
N5 N 0.12822(16) 0.2388(4) 0.9152(3) 0.0336(14) Uani 1 1 d . A .
N6 N 0.12046(16) 0.1669(3) 0.8800(3) 0.0316(13) Uani 1 1 d . A .
N7 N 0.10548(16) 0.0350(3) 0.8059(3) 0.0325(14) Uani 1 1 d . A .
O1 O 0.11610(17) 0.3136(4) 1.3373(3) 0.0596(16) Uani 1 1 d . A .
N1 N 0.1737(10) 0.212(4) 1.0541(14) 0.050(4) Uani 0.50 1 d PDU A 1
C1 C 0.2038(5) 0.1898(14) 1.0175(8) 0.050(4) Uani 0.50 1 d PDU A 1
H1 H 0.2023 0.1947 0.9681 0.061 Uiso 0.50 1 calc PR A 1
C2 C 0.2365(4) 0.1605(11) 1.0504(9) 0.051(4) Uani 0.50 1 d PDU A 1
H2 H 0.2554 0.1399 1.0230 0.061 Uiso 0.50 1 calc PR A 1
C3 C 0.2411(4) 0.1616(11) 1.1225(9) 0.051(4) Uani 0.50 1 d PDU A 1
H3 H 0.2635 0.1444 1.1449 0.061 Uiso 0.50 1 calc PR A 1
C4 C 0.2118(7) 0.1892(15) 1.1628(8) 0.051(4) Uani 0.50 1 d PDU A 1
H4 H 0.2149 0.1935 1.2121 0.061 Uiso 0.50 1 calc PR A 1
C5 C 0.1775(8) 0.210(4) 1.1280(14) 0.050(4) Uani 0.50 1 d PDU A 1
N1' N 0.1738(17) 0.216(7) 1.0570(18) 0.050(4) Uani 0.30 1 d PDU A 2
C1' C 0.1973(8) 0.168(2) 1.0190(13) 0.050(4) Uani 0.30 1 d PDU A 2
H1' H 0.1911 0.1572 0.9712 0.060 Uiso 0.30 1 calc PR A 2
C2' C 0.2301(7) 0.134(2) 1.0487(14) 0.051(4) Uani 0.30 1 d PDU A 2
H2' H 0.2480 0.1131 1.0195 0.061 Uiso 0.30 1 calc PR A 2
C3' C 0.2359(7) 0.132(2) 1.1207(15) 0.051(4) Uani 0.30 1 d PDU A 2
H3' H 0.2568 0.1054 1.1414 0.061 Uiso 0.30 1 calc PR A 2
C4' C 0.2100(10) 0.171(3) 1.1632(12) 0.051(4) Uani 0.30 1 d PDU A 2
H4' H 0.2122 0.1662 1.2125 0.061 Uiso 0.30 1 calc PR A 2
C5' C 0.1805(15) 0.219(7) 1.1304(18) 0.050(4) Uani 0.30 1 d PDU A 2
N1" N 0.1766(11) 0.231(6) 1.055(3) 0.050(4) Uani 0.20 1 d PDU A 3
C1" C 0.2060(11) 0.211(4) 1.016(2) 0.050(4) Uani 0.20 1 d PDU A 3
H1" H 0.2023 0.2066 0.9666 0.061 Uiso 0.20 1 calc PR A 3
C2" C 0.2412(9) 0.196(3) 1.0458(18) 0.051(4) Uani 0.20 1 d PDU A 3
H2" H 0.2608 0.1852 1.0167 0.061 Uiso 0.20 1 calc PR A 3
C3" C 0.2471(9) 0.196(3) 1.1178(18) 0.051(4) Uani 0.20 1 d PDU A 3
H3" H 0.2703 0.1827 1.1384 0.061 Uiso 0.20 1 calc PR A 3
C4" C 0.2178(12) 0.218(3) 1.160(2) 0.051(4) Uani 0.20 1 d PDU A 3
H4" H 0.2219 0.2242 1.2094 0.061 Uiso 0.20 1 calc PR A 3
C5" C 0.1820(13) 0.231(7) 1.129(3) 0.050(4) Uani 0.20 1 d PDU A 3
C6 C 0.1487(2) 0.2558(5) 1.1663(4) 0.0433(19) Uani 1 1 d D . .
C7 C 0.1466(2) 0.2638(5) 1.2392(4) 0.048(2) Uani 1 1 d . A .
H7 H 0.1656 0.2433 1.2701 0.058 Uiso 1 1 calc R . .
C8 C 0.1156(2) 0.3031(5) 1.2653(4) 0.045(2) Uani 1 1 d . . .
C9 C 0.0867(2) 0.3321(5) 1.2193(4) 0.0413(19) Uani 1 1 d . A .
H9 H 0.0657 0.3579 1.2366 0.050 Uiso 1 1 calc R . .
C10 C 0.0904(2) 0.3210(4) 1.1467(4) 0.0370(18) Uani 1 1 d . . .
C11 C 0.0626(2) 0.3435(4) 1.0892(3) 0.0345(17) Uani 1 1 d . A .
C12 C 0.0288(2) 0.3810(4) 1.1006(4) 0.0383(18) Uani 1 1 d . . .
H12 H 0.0218 0.3916 1.1468 0.046 Uiso 1 1 calc R A .
C13 C 0.0054(2) 0.4027(4) 1.0434(4) 0.0435(19) Uani 1 1 d . A .
H13 H -0.0175 0.4279 1.0502 0.052 Uiso 1 1 calc R . .
C14 C 0.0166(2) 0.3865(4) 0.9757(4) 0.0393(18) Uani 1 1 d . . .
H14 H 0.0013 0.4010 0.9363 0.047 Uiso 1 1 calc R A .
C15 C 0.0502(2) 0.3490(4) 0.9667(4) 0.0408(19) Uani 1 1 d . A .
H15 H 0.0574 0.3390 0.9206 0.049 Uiso 1 1 calc R . .
C16 C 0.0861(3) 0.3613(6) 1.3672(4) 0.062(3) Uani 1 1 d . . .
H16A H 0.0841 0.4167 1.3449 0.093 Uiso 1 1 calc R A .
H16B H 0.0912 0.3684 1.4175 0.093 Uiso 1 1 calc R . .
H16C H 0.0633 0.3304 1.3591 0.093 Uiso 1 1 calc R . .
C17 C 0.1586(3) 0.4437(6) 1.0166(5) 0.065(3) Uani 1 1 d . . .
H17 H 0.1546 0.4446 1.0651 0.078 Uiso 1 1 calc R A .
C18 C 0.1741(3) 0.5154(6) 0.9868(5) 0.072(3) Uani 1 1 d . A .
H18 H 0.1801 0.5629 1.0151 0.086 Uiso 1 1 calc R . .
C19 C 0.1805(3) 0.5166(6) 0.9159(5) 0.067(3) Uani 1 1 d . . .
H19 H 0.1907 0.5647 0.8950 0.080 Uiso 1 1 calc R A .
C20 C 0.1714(2) 0.4445(5) 0.8761(5) 0.053(2) Uani 1 1 d . A .
H20 H 0.1756 0.4436 0.8277 0.064 Uiso 1 1 calc R . .
C21 C 0.1560(2) 0.3730(5) 0.9082(4) 0.0403(18) Uani 1 1 d . . .
C22 C 0.1453(2) 0.2938(5) 0.8720(4) 0.0391(18) Uani 1 1 d . A .
C23 C 0.1489(2) 0.2550(5) 0.8056(4) 0.0386(18) Uani 1 1 d . . .
H23 H 0.1597 0.2773 0.7656 0.046 Uiso 1 1 calc R A .
C24 C 0.1324(2) 0.1744(4) 0.8137(3) 0.0325(16) Uani 1 1 d . A .
C25 C 0.1245(2) 0.0973(4) 0.7705(3) 0.0336(17) Uani 1 1 d . . .
C26 C 0.1352(2) 0.0840(5) 0.7018(3) 0.0370(18) Uani 1 1 d . A .
H26 H 0.1487 0.1260 0.6791 0.044 Uiso 1 1 calc R . .
C27 C 0.1261(2) 0.0087(5) 0.6670(3) 0.0395(18) Uani 1 1 d . . .
H27 H 0.1330 -0.0005 0.6206 0.047 Uiso 1 1 calc R A .
C28 C 0.1065(2) -0.0527(4) 0.7018(3) 0.0370(18) Uani 1 1 d . A .
H28 H 0.0998 -0.1042 0.6794 0.044 Uiso 1 1 calc R . .
C29 C 0.0969(2) -0.0368(4) 0.7703(3) 0.0377(18) Uani 1 1 d . . .
H29 H 0.0835 -0.0788 0.7932 0.045 Uiso 1 1 calc R A .
N8 N 0.1342(3) -0.0252(8) 0.9425(11) 0.0470(17) Uani 0.50 1 d PDU A 1
N9 N 0.0624(3) -0.0458(8) 0.9330(11) 0.0416(15) Uani 0.50 1 d PDU A 1
N10 N 0.0391(3) 0.0986(10) 0.882(2) 0.0375(14) Uani 0.50 1 d PDU A 1
C30 C 0.1708(4) -0.0113(9) 0.9409(12) 0.0507(18) Uani 0.50 1 d PDU A 1
H30 H 0.1792 0.0424 0.9273 0.061 Uiso 0.50 1 calc PR A 1
C31 C 0.1966(4) -0.0756(9) 0.9590(9) 0.0534(19) Uani 0.50 1 d PDU A 1
H31 H 0.2219 -0.0658 0.9555 0.064 Uiso 0.50 1 calc PR A 1
C32 C 0.1840(4) -0.1527(10) 0.9819(9) 0.0535(19) Uani 0.50 1 d PDU A 1
H32 H 0.2009 -0.1945 0.9977 0.064 Uiso 0.50 1 calc PR A 1
C33 C 0.1466(4) -0.1698(9) 0.9821(8) 0.0512(18) Uani 0.50 1 d PDU A 1
H33 H 0.1382 -0.2242 0.9938 0.061 Uiso 0.50 1 calc PR A 1
C34 C 0.1213(4) -0.1033(8) 0.9643(10) 0.0481(16) Uani 0.50 1 d PDU A 1
C35 C 0.0810(4) -0.1147(8) 0.9602(10) 0.0453(15) Uani 0.50 1 d PDU A 1
C36 C 0.0606(5) -0.1867(8) 0.9816(9) 0.0466(18) Uani 0.50 1 d PDU A 1
H36 H 0.0722 -0.2354 1.0009 0.056 Uiso 0.50 1 calc PR A 1
C37 C 0.0226(5) -0.1807(8) 0.9724(9) 0.0451(18) Uani 0.50 1 d PDU A 1
H37 H 0.0086 -0.2279 0.9855 0.054 Uiso 0.50 1 calc PR A 1
C38 C 0.0038(4) -0.1104(8) 0.9454(9) 0.0429(17) Uani 0.50 1 d PDU A 1
H38 H -0.0220 -0.1091 0.9409 0.052 Uiso 0.50 1 calc PR A 1
C39 C 0.0253(4) -0.0409(8) 0.9249(11) 0.0402(14) Uani 0.50 1 d PDU A 1
C40 C 0.0122(3) 0.0359(9) 0.8923(12) 0.0382(14) Uani 0.50 1 d PDU A 1
C41 C -0.0251(4) 0.0536(8) 0.8739(10) 0.0394(17) Uani 0.50 1 d PDU A 1
H41 H -0.0434 0.0133 0.8826 0.047 Uiso 0.50 1 calc PR A 1
C42 C -0.0343(4) 0.1296(9) 0.8436(10) 0.0411(17) Uani 0.50 1 d PDU A 1
H42 H -0.0589 0.1394 0.8288 0.049 Uiso 0.50 1 calc PR A 1
C43 C -0.0089(4) 0.1925(9) 0.8340(12) 0.0406(16) Uani 0.50 1 d PDU A 1
H43 H -0.0142 0.2477 0.8175 0.049 Uiso 0.50 1 calc PR A 1
C44 C 0.0268(11) 0.1607(17) 0.853(2) 0.0390(15) Uani 0.50 1 d PU A 1
H44 H 0.0454 0.1982 0.8401 0.047 Uiso 0.50 1 calc PR A 1
N8' N 0.1431(3) -0.0076(8) 0.9457(12) 0.0483(18) Uani 0.50 1 d PDU A 2
N9' N 0.0727(3) -0.0470(8) 0.9388(11) 0.0420(16) Uani 0.50 1 d PDU A 2
N10' N 0.0422(3) 0.0891(11) 0.885(2) 0.0377(14) Uani 0.50 1 d PDU A 2
C30' C 0.1788(4) 0.0152(10) 0.9428(12) 0.0519(19) Uani 0.50 1 d PDU A 2
H30' H 0.1846 0.0673 0.9219 0.062 Uiso 0.50 1 calc PR A 2
C31' C 0.2075(4) -0.0372(10) 0.9704(9) 0.054(2) Uani 0.50 1 d PDU A 2
H31' H 0.2321 -0.0193 0.9699 0.065 Uiso 0.50 1 calc PR A 2
C32' C 0.1987(4) -0.1149(10) 0.9981(9) 0.0547(19) Uani 0.50 1 d PDU A 2
H32' H 0.2175 -0.1508 1.0162 0.066 Uiso 0.50 1 calc PR A 2
C33' C 0.1624(4) -0.1413(10) 0.9997(8) 0.0522(18) Uani 0.50 1 d PDU A 2
H33' H 0.1565 -0.1941 1.0195 0.063 Uiso 0.50 1 calc PR A 2
C34' C 0.1342(4) -0.0872(9) 0.9708(10) 0.0490(16) Uani 0.50 1 d PDU A 2
C35' C 0.0947(4) -0.1087(8) 0.9689(10) 0.0461(15) Uani 0.50 1 d PDU A 2
C36' C 0.0782(5) -0.1854(8) 0.9916(9) 0.0469(18) Uani 0.50 1 d PDU A 2
H36' H 0.0922 -0.2307 1.0108 0.056 Uiso 0.50 1 calc PR A 2
C37' C 0.0400(5) -0.1894(9) 0.9837(9) 0.0456(18) Uani 0.50 1 d PDU A 2
H37' H 0.0285 -0.2392 0.9991 0.055 Uiso 0.50 1 calc PR A 2
C38' C 0.0177(4) -0.1257(8) 0.9551(9) 0.0438(16) Uani 0.50 1 d PDU A 2
H38' H -0.0080 -0.1311 0.9516 0.053 Uiso 0.50 1 calc PR A 2
C39' C 0.0356(4) -0.0523(9) 0.9312(11) 0.0412(15) Uani 0.50 1 d PDU A 2
C40' C 0.0186(3) 0.0207(9) 0.8990(12) 0.0389(14) Uani 0.50 1 d PDU A 2
C41' C -0.0194(3) 0.0282(9) 0.8802(10) 0.0392(16) Uani 0.50 1 d PDU A 2
H41' H -0.0354 -0.0169 0.8888 0.047 Uiso 0.50 1 calc PR A 2
C42' C -0.0324(4) 0.1010(9) 0.8494(10) 0.0404(16) Uani 0.50 1 d PDU A 2
H42' H -0.0576 0.1050 0.8368 0.048 Uiso 0.50 1 calc PR A 2
C43' C -0.0101(4) 0.1688(9) 0.8359(12) 0.0407(16) Uani 0.50 1 d PDU A 2
H43' H -0.0211 0.2160 0.8131 0.049 Uiso 0.50 1 calc PR A 2
C44' C 0.0289(11) 0.1739(17) 0.854(2) 0.0392(15) Uani 0.50 1 d PU A 2
H44' H 0.0437 0.2218 0.8474 0.047 Uiso 0.50 1 calc PR A 2
P1A P 0.5000 0.31182(17) 0.7500 0.0389(7) Uani 1 2 d S . .
F1A F 0.5000 0.2080(3) 0.7500 0.0448(15) Uani 1 2 d S . .
F2A F 0.47340(12) 0.3117(3) 0.8156(2) 0.0463(11) Uani 1 1 d . . .
F3A F 0.5000 0.4145(4) 0.7500 0.0517(17) Uani 1 2 d S . .
F4A F 0.46421(12) 0.3111(3) 0.6957(2) 0.0485(11) Uani 1 1 d . . .
P1B P 0.5000 0.06693(18) 0.2500 0.0450(7) Uani 1 2 d S . .
F1B F 0.47389(15) 0.1385(3) 0.2130(2) 0.0672(15) Uani 1 1 d . . .
F2B F 0.47424(15) -0.0057(3) 0.2137(3) 0.0764(16) Uani 1 1 d . . .
F3B F 0.47508(15) 0.0669(4) 0.3158(2) 0.0740(16) Uani 1 1 d . . .
P1C P 0.2714(2) 0.2148(5) 0.3494(4) 0.0737(15) Uani 0.50 1 d PDU B 1
F1C F 0.3121(2) 0.2559(6) 0.3612(5) 0.078(2) Uani 0.50 1 d PDU B 1
F2C F 0.2688(3) 0.2580(6) 0.2721(4) 0.086(2) Uani 0.50 1 d PDU B 1
F3C F 0.2299(2) 0.1808(8) 0.3381(7) 0.092(2) Uani 0.50 1 d PDU B 1
F4C F 0.2745(3) 0.1755(6) 0.4273(4) 0.084(2) Uani 0.50 1 d PDU B 1
F5C F 0.2550(3) 0.3020(6) 0.3815(5) 0.103(2) Uani 0.50 1 d PDU B 1
F6C F 0.2878(3) 0.1312(5) 0.3173(5) 0.095(2) Uani 0.50 1 d PDU B 1
P1C' P 0.2758(3) 0.1923(6) 0.3522(5) 0.0763(14) Uani 0.50 1 d PU C 2
F1C' F 0.3198(4) 0.1988(10) 0.3679(6) 0.096(2) Uani 0.50 1 d PU C 2
F2C' F 0.2843(3) 0.1579(8) 0.2732(5) 0.079(2) Uani 0.50 1 d PU C 2
F3C' F 0.2364(4) 0.1666(12) 0.3318(9) 0.094(2) Uani 0.50 1 d PU C 2
F4C' F 0.2698(4) 0.2074(9) 0.4340(6) 0.085(2) Uani 0.50 1 d PU C 2
F5C' F 0.2794(4) 0.2818(9) 0.3299(7) 0.100(2) Uani 0.50 1 d PU C 2
F6C' F 0.2791(3) 0.0910(8) 0.3778(6) 0.091(2) Uani 0.50 1 d PU C 2
O1S O 0.2525(3) 0.3926(6) 0.1220(4) 0.123(3) Uani 1 1 d U . .
C1S C 0.2480(4) 0.4213(8) 0.1801(6) 0.092(3) Uani 1 1 d U . .
C2S C 0.2108(3) 0.4266(7) 0.2135(6) 0.092(3) Uani 1 1 d U . .
H2S1 H 0.2035 0.4857 0.2172 0.138 Uiso 1 1 calc R . .
H2S2 H 0.2126 0.4013 0.2601 0.138 Uiso 1 1 calc R . .
H2S3 H 0.1925 0.3961 0.1843 0.138 Uiso 1 1 calc R . .
C3S C 0.2786(3) 0.4585(8) 0.2242(6) 0.103(3) Uani 1 1 d U . .
H3S1 H 0.3010 0.4273 0.2167 0.155 Uiso 1 1 calc R . .
H3S2 H 0.2730 0.4550 0.2735 0.155 Uiso 1 1 calc R . .
H3S3 H 0.2819 0.5176 0.2112 0.155 Uiso 1 1 calc R . .
O1T O 0.4116(3) 0.0971(7) 0.4407(5) 0.137(3) Uani 1 1 d U . .
C1T C 0.4031(3) 0.1184(9) 0.3766(7) 0.100(3) Uani 1 1 d U . .
C2T C 0.3848(3) 0.0559(8) 0.3254(7) 0.105(3) Uani 1 1 d U . .
H2T1 H 0.3892 -0.0016 0.3423 0.157 Uiso 1 1 calc R . .
H2T2 H 0.3949 0.0625 0.2794 0.157 Uiso 1 1 calc R . .
H2T3 H 0.3586 0.0668 0.3216 0.157 Uiso 1 1 calc R . .
C3T C 0.4085(3) 0.2000(8) 0.3514(6) 0.092(3) Uani 1 1 d U . .
H3T1 H 0.3858 0.2322 0.3535 0.139 Uiso 1 1 calc R . .
H3T2 H 0.4156 0.1971 0.3029 0.139 Uiso 1 1 calc R . .
H3T3 H 0.4277 0.2278 0.3801 0.139 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N2 Ru1 N5 177.6(2) . .
N2 Ru1 N1' 78.5(9) . .
N5 Ru1 N1' 99.2(9) . .
N2 Ru1 N1 80.3(7) . .
N5 Ru1 N1 97.3(7) . .
N1' Ru1 N1 2(3) . .
N2 Ru1 N1" 78.7(14) . .
N5 Ru1 N1" 99.0(14) . .
N1' Ru1 N1" 7(5) . .
N1 Ru1 N1" 9(3) . .
N2 Ru1 N4 104.5(2) . .
N5 Ru1 N4 76.1(2) . .
N1' Ru1 N4 92(3) . .
N1 Ru1 N4 93(2) . .
N1" Ru1 N4 85(3) . .
N2 Ru1 N3 78.6(2) . .
N5 Ru1 N3 103.7(2) . .
N1' Ru1 N3 157.0(9) . .
N1 Ru1 N3 158.9(7) . .
N1" Ru1 N3 155.5(16) . .
N4 Ru1 N3 92.0(2) . .
N2 Ru1 Cl1 91.59(18) . .
N5 Ru1 Cl1 87.84(17) . .
N1' Ru1 Cl1 93(4) . .
N1 Ru1 Cl1 91(2) . .
N1" Ru1 Cl1 100(3) . .
N4 Ru1 Cl1 163.81(17) . .
N3 Ru1 Cl1 89.78(16) . .
N9' Ru2 N10' 82.0(4) . .
N9' Ru2 N6 176.6(4) . .
N10' Ru2 N6 101.1(3) . .
N9' Ru2 N8 69.1(4) . .
N10' Ru2 N8 150.8(4) . .
N6 Ru2 N8 107.7(4) . .
N9' Ru2 N7 101.7(7) . .
N10' Ru2 N7 92.2(11) . .
N6 Ru2 N7 77.0(2) . .
N8 Ru2 N7 90.0(6) . .
N9' Ru2 N9 10.1(4) . .
N10' Ru2 N9 71.9(4) . .
N6 Ru2 N9 172.6(4) . .
N8 Ru2 N9 79.1(4) . .
N7 Ru2 N9 100.4(6) . .
N9' Ru2 N8' 80.1(4) . .
N10' Ru2 N8' 162.1(5) . .
N6 Ru2 N8' 96.7(3) . .
N8 Ru2 N8' 11.5(5) . .
N7 Ru2 N8' 90.9(6) . .
N9 Ru2 N8' 90.2(4) . .
N9' Ru2 N10 85.2(4) . .
N10' Ru2 N10 3.2(5) . .
N6 Ru2 N10 97.9(3) . .
N8 Ru2 N10 154.1(5) . .
N7 Ru2 N10 91.8(11) . .
N9 Ru2 N10 75.2(4) . .
N8' Ru2 N10 165.3(4) . .
N9' Ru2 Cl1 93.8(7) . .
N10' Ru2 Cl1 92.6(11) . .
N6 Ru2 Cl1 87.45(15) . .
N8 Ru2 Cl1 93.1(6) . .
N7 Ru2 Cl1 164.31(17) . .
N9 Ru2 Cl1 95.3(6) . .
N8' Ru2 Cl1 89.1(6) . .
N10 Ru2 Cl1 92.1(11) . .
Ru2 Cl1 Ru1 104.52(6) . .
C10 N2 C6 120.6(6) . .
C10 N2 Ru1 120.0(5) . .
C6 N2 Ru1 118.9(5) . .
C15 N3 C11 118.0(6) . .
C15 N3 Ru1 127.8(5) . .
C11 N3 Ru1 114.2(5) . .
C17 N4 C21 116.4(7) . .
C17 N4 Ru1 126.5(6) . .
C21 N4 Ru1 117.1(5) . .
N6 N5 C22 109.1(5) . .
N6 N5 Ru1 129.0(4) . .
C22 N5 Ru1 121.4(5) . .
N5 N6 C24 108.7(6) . .
N5 N6 Ru2 130.6(4) . .
C24 N6 Ru2 120.7(5) . .
C29 N7 C25 117.2(6) . .
C29 N7 Ru2 126.0(5) . .
C25 N7 Ru2 116.7(4) . .
C8 O1 C16 118.3(7) . .
C1 N1 C5 117.5(11) . .
C1 N1 Ru1 130.0(19) . .
C5 N1 Ru1 112.0(15) . .
N1 C1 C2 122.9(9) . .
C3 C2 C1 120.0(10) . .
C2 C3 C4 119.1(10) . .
C3 C4 C5 119.3(9) . .
N1 C5 C4 120.6(14) . .
N1 C5 C6 116.2(19) . .
C4 C5 C6 120.5(17) . .
C1' N1' C5' 117.3(12) . .
C1' N1' Ru1 125(2) . .
C5' N1' Ru1 116.5(18) . .
N1' C1' C2' 122.6(11) . .
C3' C2' C1' 119.7(11) . .
C2' C3' C4' 119.0(11) . .
C3' C4' C5' 119.2(10) . .
N1' C5' C4' 120.5(17) . .
N1' C5' C6 111(2) . .
C4' C5' C6 126(3) . .
C1" N1" C5" 117.5(10) . .
C1" N1" Ru1 128(3) . .
C5" N1" Ru1 115(3) . .
N1" C1" C2" 123.0(10) . .
C3" C2" C1" 120.0(11) . .
C2" C3" C4" 119.2(11) . .
C3" C4" C5" 119.4(10) . .
N1" C5" C4" 120.4(16) . .
N1" C5" C6 114(4) . .
C4" C5" C6 126(3) . .
N2 C6 C7 120.8(7) . .
N2 C6 C5' 114.3(16) . .
C7 C6 C5' 124.8(15) . .
N2 C6 C5 112.0(12) . .
C7 C6 C5 127.0(13) . .
C5' C6 C5 7(6) . .
N2 C6 C5" 112(2) . .
C7 C6 C5" 126(2) . .
C5' C6 C5" 8(9) . .
C5 C6 C5" 14(4) . .
C6 C7 C8 118.4(7) . .
O1 C8 C7 115.7(7) . .
O1 C8 C9 123.3(7) . .
C7 C8 C9 121.0(7) . .
C10 C9 C8 117.5(7) . .
N2 C10 C9 121.5(7) . .
N2 C10 C11 112.1(6) . .
C9 C10 C11 126.4(7) . .
N3 C11 C12 121.3(7) . .
N3 C11 C10 114.7(6) . .
C12 C11 C10 124.0(6) . .
C13 C12 C11 119.6(7) . .
C12 C13 C14 118.8(7) . .
C15 C14 C13 119.8(7) . .
N3 C15 C14 122.6(7) . .
N4 C17 C18 123.6(8) . .
C19 C18 C17 120.0(8) . .
C18 C19 C20 118.2(9) . .
C19 C20 C21 120.3(8) . .
N4 C21 C20 121.5(7) . .
N4 C21 C22 113.1(6) . .
C20 C21 C22 125.3(7) . .
N5 C22 C23 109.2(6) . .
N5 C22 C21 112.0(6) . .
C23 C22 C21 138.7(7) . .
C22 C23 C24 103.3(6) . .
N6 C24 C23 109.7(6) . .
N6 C24 C25 112.3(6) . .
C23 C24 C25 138.0(6) . .
N7 C25 C26 121.0(6) . .
N7 C25 C24 113.3(6) . .
C26 C25 C24 125.7(7) . .
C27 C26 C25 120.1(7) . .
C26 C27 C28 118.9(6) . .
C29 C28 C27 118.7(7) . .
N7 C29 C28 124.1(7) . .
C30 N8 C34 119.9(9) . .
C30 N8 Ru2 124.6(8) . .
C34 N8 Ru2 115.5(8) . .
C39 N9 C35 124.1(9) . .
C39 N9 Ru2 119.9(6) . .
C35 N9 Ru2 115.8(8) . .
C44 N10 C40 113.0(19) . .
C44 N10 Ru2 132(2) . .
C40 N10 Ru2 114.7(6) . .
N8 C30 C31 121.7(12) . .
C32 C31 C30 118.5(13) . .
C31 C32 C33 121.0(12) . .
C32 C33 C34 118.7(13) . .
N8 C34 C33 119.9(12) . .
N8 C34 C35 116.2(9) . .
C33 C34 C35 123.6(11) . .
N9 C35 C36 118.9(12) . .
N9 C35 C34 113.3(9) . .
C36 C35 C34 127.7(11) . .
C37 C36 C35 116.1(11) . .
C38 C37 C36 124.8(11) . .
C37 C38 C39 116.7(12) . .
N9 C39 C38 119.3(10) . .
N9 C39 C40 114.1(8) . .
C38 C39 C40 126.6(11) . .
N10 C40 C41 119.5(9) . .
N10 C40 C39 115.7(9) . .
C41 C40 C39 124.7(9) . .
C42 C41 C40 119.4(9) . .
C41 C42 C43 122.3(10) . .
C42 C43 C44 109.2(15) . .
N10 C44 C43 136(3) . .
C30' N8' C34' 119.6(9) . .
C30' N8' Ru2 129.4(8) . .
C34' N8' Ru2 110.9(8) . .
C39' N9' C35' 124.2(9) . .
C39' N9' Ru2 116.5(6) . .
C35' N9' Ru2 119.2(8) . .
C40' N10' C44' 123.6(16) . .
C40' N10' Ru2 111.5(6) . .
C44' N10' Ru2 124.9(15) . .
N8' C30' C31' 121.8(12) . .
C32' C31' C30' 118.4(13) . .
C31' C32' C33' 121.1(11) . .
C32' C33' C34' 118.8(12) . .
N8' C34' C33' 119.9(12) . .
N8' C34' C35' 116.2(9) . .
C33' C34' C35' 123.8(11) . .
N9' C35' C36' 118.8(12) . .
N9' C35' C34' 113.4(9) . .
C36' C35' C34' 127.8(11) . .
C37' C36' C35' 116.1(11) . .
C38' C37' C36' 124.9(11) . .
C37' C38' C39' 116.6(12) . .
N9' C39' C38' 119.3(10) . .
N9' C39' C40' 113.9(8) . .
C38' C39' C40' 126.7(11) . .
N10' C40' C41' 119.2(9) . .
N10' C40' C39' 115.9(9) . .
C41' C40' C39' 124.9(9) . .
C42' C41' C40' 119.6(9) . .
C41' C42' C43' 122.4(10) . .
C42' C43' C44' 125.7(16) . .
C43' C44' N10' 109.4(19) . .
F3A P1A F2A 90.06(16) . .
F3A P1A F2A 90.06(16) . 2_656
F2A P1A F2A 179.9(3) . 2_656
F3A P1A F4A 90.38(17) . .
F2A P1A F4A 89.7(2) . .
F2A P1A F4A 90.3(2) 2_656 .
F3A P1A F4A 90.38(17) . 2_656
F2A P1A F4A 90.3(2) . 2_656
F2A P1A F4A 89.7(2) 2_656 2_656
F4A P1A F4A 179.2(3) . 2_656
F3A P1A F1A 180.000(2) . .
F2A P1A F1A 89.94(16) . .
F2A P1A F1A 89.94(16) 2_656 .
F4A P1A F1A 89.62(17) . .
F4A P1A F1A 89.62(17) 2_656 .
F3B P1B F3B 180.0(6) 2_655 .
F3B P1B F2B 90.4(3) 2_655 .
F3B P1B F2B 89.6(3) . .
F3B P1B F2B 89.6(3) 2_655 2_655
F3B P1B F2B 90.4(3) . 2_655
F2B P1B F2B 89.7(4) . 2_655
F3B P1B F1B 90.3(3) 2_655 .
F3B P1B F1B 89.7(3) . .
F2B P1B F1B 89.4(3) . .
F2B P1B F1B 179.1(3) 2_655 .
F3B P1B F1B 89.7(3) 2_655 2_655
F3B P1B F1B 90.3(3) . 2_655
F2B P1B F1B 179.1(3) . 2_655
F2B P1B F1B 89.4(3) 2_655 2_655
F1B P1B F1B 91.5(4) . 2_655
F6C P1C F4C 91.5(5) . .
F6C P1C F3C 92.4(5) . .
F4C P1C F3C 91.0(5) . .
F6C P1C F2C 90.3(5) . .
F4C P1C F2C 177.7(7) . .
F3C P1C F2C 90.3(5) . .
F6C P1C F1C 91.5(5) . .
F4C P1C F1C 90.3(5) . .
F3C P1C F1C 175.9(6) . .
F2C P1C F1C 88.3(5) . .
F6C P1C F5C 178.9(7) . .
F4C P1C F5C 89.4(5) . .
F3C P1C F5C 88.2(5) . .
F2C P1C F5C 88.8(5) . .
F1C P1C F5C 87.9(5) . .
F5C' P1C' F3C' 106.0(11) . .
F5C' P1C' F4C' 99.0(10) . .
F3C' P1C' F4C' 96.4(9) . .
F5C' P1C' F1C' 83.8(9) . .
F3C' P1C' F1C' 167.3(11) . .
F4C' P1C' F1C' 89.7(8) . .
F5C' P1C' F2C' 91.6(9) . .
F3C' P1C' F2C' 84.1(8) . .
F4C' P1C' F2C' 168.8(11) . .
F1C' P1C' F2C' 87.7(8) . .
F5C' P1C' F6C' 170.8(10) . .
F3C' P1C' F6C' 82.7(9) . .
F4C' P1C' F6C' 82.5(8) . .
F1C' P1C' F6C' 87.1(9) . .
F2C' P1C' F6C' 86.4(8) . .
O1S C1S C3S 121.9(14) . .
O1S C1S C2S 124.2(13) . .
C3S C1S C2S 113.8(11) . .
O1T C1T C3T 122.5(13) . .
O1T C1T C2T 121.1(13) . .
C3T C1T C2T 116.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 1.971(6) .
Ru1 N5 1.991(5) .
Ru1 N1' 2.06(2) .
Ru1 N1 2.060(14) .
Ru1 N1" 2.06(3) .
Ru1 N4 2.063(6) .
Ru1 N3 2.065(6) .
Ru1 Cl1 2.465(2) .
Ru2 N9' 1.932(10) .
Ru2 N10' 1.984(10) .
Ru2 N6 2.001(6) .
Ru2 N8 2.014(10) .
Ru2 N7 2.054(5) .
Ru2 N9 2.075(10) .
Ru2 N8' 2.113(10) .
Ru2 N10 2.139(10) .
Ru2 Cl1 2.4500(17) .
N2 C10 1.344(9) .
N2 C6 1.357(9) .
N3 C15 1.343(9) .
N3 C11 1.368(8) .
N4 C17 1.347(10) .
N4 C21 1.375(9) .
N5 N6 1.322(7) .
N5 C22 1.349(9) .
N6 C24 1.343(8) .
N7 C29 1.331(8) .
N7 C25 1.378(9) .
O1 C8 1.363(8) .
O1 C16 1.447(10) .
N1 C1 1.357(17) .
N1 C5 1.388(10) .
C1 C2 1.382(13) .
C2 C3 1.358(13) .
C3 C4 1.398(13) .
C4 C5 1.407(19) .
C5 C6 1.476(9) .
N1' C1' 1.357(18) .
N1' C5' 1.389(11) .
C1' C2' 1.383(13) .
C2' C3' 1.359(13) .
C3' C4' 1.398(13) .
C4' C5' 1.41(2) .
C5' C6 1.476(9) .
N1" C1" 1.357(17) .
N1" C5" 1.389(11) .
C1" C2" 1.382(13) .
C2" C3" 1.358(13) .
C3" C4" 1.398(13) .
C4" C5" 1.408(19) .
C5" C6 1.479(10) .
C6 C7 1.382(10) .
C7 C8 1.386(11) .
C8 C9 1.395(11) .
C9 C10 1.389(10) .
C10 C11 1.479(10) .
C11 C12 1.381(10) .
C12 C13 1.374(10) .
C13 C14 1.376(10) .
C14 C15 1.363(10) .
C17 C18 1.379(12) .
C18 C19 1.364(12) .
C19 C20 1.377(11) .
C20 C21 1.393(11) .
C21 C22 1.451(10) .
C22 C23 1.398(9) .
C23 C24 1.399(10) .
C24 C25 1.469(9) .
C25 C26 1.382(9) .
C26 C27 1.373(10) .
C27 C28 1.374(10) .
C28 C29 1.371(9) .
N8 C30 1.339(13) .
N8 C34 1.369(13) .
N9 C39 1.342(12) .
N9 C35 1.350(11) .
N10 C44 1.18(4) .
N10 C40 1.396(10) .
C30 C31 1.398(13) .
C31 C32 1.361(17) .
C32 C33 1.375(19) .
C33 C34 1.408(14) .
C34 C35 1.465(15) .
C35 C36 1.409(14) .
C36 C37 1.378(17) .
C37 C38 1.370(15) .
C38 C39 1.397(12) .
C39 C40 1.413(12) .
C40 C41 1.400(12) .
C41 C42 1.346(13) .
C42 C43 1.359(12) .
C43 C44 1.41(4) .
N8' C30' 1.341(13) .
N8' C34' 1.368(13) .
N9' C39' 1.343(12) .
N9' C35' 1.350(11) .
N10' C40' 1.396(10) .
N10' C44' 1.51(4) .
C30' C31' 1.398(13) .
C31' C32' 1.361(17) .
C32' C33' 1.374(19) .
C33' C34' 1.407(14) .
C34' C35' 1.464(15) .
C35' C36' 1.409(14) .
C36' C37' 1.379(17) .
C37' C38' 1.369(15) .
C38' C39' 1.396(12) .
C39' C40' 1.413(12) .
C40' C41' 1.400(12) .
C41' C42' 1.346(13) .
C42' C43' 1.358(12) .
C43' C44' 1.43(4) .
P1A F3A 1.597(6) .
P1A F2A 1.600(4) .
P1A F2A 1.600(4) 2_656
P1A F4A 1.604(4) .
P1A F4A 1.604(4) 2_656
P1A F1A 1.616(6) .
P1B F3B 1.564(5) 2_655
P1B F3B 1.564(5) .
P1B F2B 1.594(5) .
P1B F2B 1.594(5) 2_655
P1B F1B 1.595(5) .
P1B F1B 1.595(5) 2_655
P1C F6C 1.561(8) .
P1C F4C 1.584(8) .
P1C F3C 1.593(8) .
P1C F2C 1.600(8) .
P1C F1C 1.604(8) .
P1C F5C 1.611(8) .
P1C' F5C' 1.462(16) .
P1C' F3C' 1.509(15) .
P1C' F4C' 1.580(14) .
P1C' F1C' 1.601(15) .
P1C' F2C' 1.622(13) .
P1C' F6C' 1.651(16) .
O1S C1S 1.199(12) .
C1S C3S 1.466(16) .
C1S C2S 1.512(17) .
O1T C1T 1.272(13) .
C1T C3T 1.373(16) .
C1T C2T 1.498(16) .
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
N9' Ru2 Cl1 Ru1 175.5(3)
N10' Ru2 Cl1 Ru1 -102.4(3)
N6 Ru2 Cl1 Ru1 -1.35(16)
N8 Ru2 Cl1 Ru1 106.2(3)
N7 Ru2 Cl1 Ru1 5.3(6)
N9 Ru2 Cl1 Ru1 -174.5(3)
N8' Ru2 Cl1 Ru1 95.4(3)
N10 Ru2 Cl1 Ru1 -99.2(3)
N2 Ru1 Cl1 Ru2 -173.73(19)
N5 Ru1 Cl1 Ru2 3.90(17)
N1' Ru1 Cl1 Ru2 -95.2(9)
N1 Ru1 Cl1 Ru2 -93.4(7)
N1" Ru1 Cl1 Ru2 -94.9(14)
N4 Ru1 Cl1 Ru2 11.2(7)
N3 Ru1 Cl1 Ru2 107.66(16)
N5 Ru1 N2 C10 -161(6)
N1' Ru1 N2 C10 -177(4)
N1 Ru1 N2 C10 -176(2)
N1" Ru1 N2 C10 175(3)
N4 Ru1 N2 C10 93.7(6)
N3 Ru1 N2 C10 4.6(5)
Cl1 Ru1 N2 C10 -84.9(5)
N5 Ru1 N2 C6 11(6)
N1' Ru1 N2 C6 -5(4)
N1 Ru1 N2 C6 -4(2)
N1" Ru1 N2 C6 -13(3)
N4 Ru1 N2 C6 -94.2(6)
N3 Ru1 N2 C6 176.7(6)
Cl1 Ru1 N2 C6 87.2(5)
N2 Ru1 N3 C15 176.3(6)
N5 Ru1 N3 C15 -4.3(6)
N1' Ru1 N3 C15 171(9)
N1 Ru1 N3 C15 175(6)
N1" Ru1 N3 C15 153(6)
N4 Ru1 N3 C15 71.8(6)
Cl1 Ru1 N3 C15 -92.1(6)
N2 Ru1 N3 C11 -4.8(5)
N5 Ru1 N3 C11 174.6(5)
N1' Ru1 N3 C11 -10(9)
N1 Ru1 N3 C11 -6(6)
N1" Ru1 N3 C11 -28(6)
N4 Ru1 N3 C11 -109.2(5)
Cl1 Ru1 N3 C11 86.9(4)
N2 Ru1 N4 C17 -4.2(8)
N5 Ru1 N4 C17 178.3(8)
N1' Ru1 N4 C17 -82.7(14)
N1 Ru1 N4 C17 -84.9(11)
N1" Ru1 N4 C17 -81.1(16)
N3 Ru1 N4 C17 74.6(7)
Cl1 Ru1 N4 C17 170.7(6)
N2 Ru1 N4 C21 176.8(5)
N5 Ru1 N4 C21 -0.7(5)
N1' Ru1 N4 C21 98.3(13)
N1 Ru1 N4 C21 96.1(10)
N1" Ru1 N4 C21 99.9(16)
N3 Ru1 N4 C21 -104.4(6)
Cl1 Ru1 N4 C21 -8.3(11)
N2 Ru1 N5 N6 68(6)
N1' Ru1 N5 N6 84(4)
N1 Ru1 N5 N6 83(2)
N1" Ru1 N5 N6 92(3)
N4 Ru1 N5 N6 174.1(6)
N3 Ru1 N5 N6 -97.2(6)
Cl1 Ru1 N5 N6 -8.0(5)
N2 Ru1 N5 C22 -102(6)
N1' Ru1 N5 C22 -86(4)
N1 Ru1 N5 C22 -87(2)
N1" Ru1 N5 C22 -79(3)
N4 Ru1 N5 C22 3.5(5)
N3 Ru1 N5 C22 92.2(6)
Cl1 Ru1 N5 C22 -178.6(5)
C22 N5 N6 C24 0.0(7)
Ru1 N5 N6 C24 -171.5(5)
C22 N5 N6 Ru2 -178.8(5)
Ru1 N5 N6 Ru2 9.7(9)
N9' Ru2 N6 N5 -115(11)
N10' Ru2 N6 N5 88.2(13)
N8 Ru2 N6 N5 -96.4(9)
N7 Ru2 N6 N5 177.9(6)
N9 Ru2 N6 N5 108(5)
N8' Ru2 N6 N5 -92.8(8)
N10 Ru2 N6 N5 87.8(12)
Cl1 Ru2 N6 N5 -4.0(5)
N9' Ru2 N6 C24 66(11)
N10' Ru2 N6 C24 -90.5(13)
N8 Ru2 N6 C24 84.9(8)
N7 Ru2 N6 C24 -0.8(5)
N9 Ru2 N6 C24 -71(5)
N8' Ru2 N6 C24 88.5(8)
N10 Ru2 N6 C24 -90.9(12)
Cl1 Ru2 N6 C24 177.3(5)
N9' Ru2 N7 C29 2.8(7)
N10' Ru2 N7 C29 -79.5(7)
N6 Ru2 N7 C29 179.6(6)
N8 Ru2 N7 C29 71.4(7)
N9 Ru2 N7 C29 -7.5(7)
N8' Ru2 N7 C29 82.9(7)
N10 Ru2 N7 C29 -82.7(7)
Cl1 Ru2 N7 C29 172.8(5)
N9' Ru2 N7 C25 -174.7(5)
N10' Ru2 N7 C25 103.0(6)
N6 Ru2 N7 C25 2.1(5)
N8 Ru2 N7 C25 -106.1(6)
N9 Ru2 N7 C25 175.0(5)
N8' Ru2 N7 C25 -94.6(6)
N10 Ru2 N7 C25 99.8(6)
Cl1 Ru2 N7 C25 -4.7(10)
N2 Ru1 N1 C1 -165(6)
N5 Ru1 N1 C1 16(6)
N1' Ru1 N1 C1 -129(100)
N1" Ru1 N1 C1 -86(16)
N4 Ru1 N1 C1 -60(6)
N3 Ru1 N1 C1 -163.0(13)
Cl1 Ru1 N1 C1 104(6)
N2 Ru1 N1 C5 7(4)
N5 Ru1 N1 C5 -173(4)
N1' Ru1 N1 C5 42(100)
N1" Ru1 N1 C5 86(14)
N4 Ru1 N1 C5 111(4)
N3 Ru1 N1 C5 8(9)
Cl1 Ru1 N1 C5 -85(4)
C5 N1 C1 C2 5(7)
Ru1 N1 C1 C2 175(4)
N1 C1 C2 C3 -7(4)
C1 C2 C3 C4 3(3)
C2 C3 C4 C5 4(4)
C1 N1 C5 C4 2(7)
Ru1 N1 C5 C4 -170(5)
C1 N1 C5 C6 164(5)
Ru1 N1 C5 C6 -8(5)
C3 C4 C5 N1 -6(6)
C3 C4 C5 C6 -167(3)
N2 Ru1 N1' C1' 169(10)
N5 Ru1 N1' C1' -10(9)
N1 Ru1 N1' C1' 25(100)
N1" Ru1 N1' C1' -99(16)
N4 Ru1 N1' C1' -86(9)
N3 Ru1 N1' C1' 174(2)
Cl1 Ru1 N1' C1' 78(9)
N2 Ru1 N1' C5' 2(8)
N5 Ru1 N1' C5' -177(8)
N1 Ru1 N1' C5' -142(100)
N1" Ru1 N1' C5' 93(16)
N4 Ru1 N1' C5' 106(8)
N3 Ru1 N1' C5' 7(15)
Cl1 Ru1 N1' C5' -89(8)
C5' N1' C1' C2' -10(12)
Ru1 N1' C1' C2' -178(6)
N1' C1' C2' C3' 14(7)
C1' C2' C3' C4' -6(5)
C2' C3' C4' C5' -6(8)
C1' N1' C5' C4' -2(14)
Ru1 N1' C5' C4' 167(9)
C1' N1' C5' C6 -167(9)
Ru1 N1' C5' C6 1(11)
C3' C4' C5' N1' 10(13)
C3' C4' C5' C6 173(7)
N2 Ru1 N1" C1" -173(7)
N5 Ru1 N1" C1" 8(7)
N1' Ru1 N1" C1" 100(16)
N1 Ru1 N1" C1" 88(14)
N4 Ru1 N1" C1" -67(7)
N3 Ru1 N1" C1" -150(4)
Cl1 Ru1 N1" C1" 98(7)
N2 Ru1 N1" C5" 7(5)
N5 Ru1 N1" C5" -172(5)
N1' Ru1 N1" C5" -80(15)
N1 Ru1 N1" C5" -92(16)
N4 Ru1 N1" C5" 113(6)
N3 Ru1 N1" C5" 30(10)
Cl1 Ru1 N1" C5" -83(6)
C5" N1" C1" C2" -5(9)
Ru1 N1" C1" C2" 175(5)
N1" C1" C2" C3" 4(8)
C1" C2" C3" C4" -4(7)
C2" C3" C4" C5" 6(8)
C1" N1" C5" C4" 7(11)
Ru1 N1" C5" C4" -173(8)
C1" N1" C5" C6 179(8)
Ru1 N1" C5" C6 -1(9)
C3" C4" C5" N1" -7(11)
C3" C4" C5" C6 -178(7)
C10 N2 C6 C7 -3.0(11)
Ru1 N2 C6 C7 -175.0(6)
C10 N2 C6 C5' 179(5)
Ru1 N2 C6 C5' 7(5)
C10 N2 C6 C5 173(3)
Ru1 N2 C6 C5 1(3)
C10 N2 C6 C5" -172(5)
Ru1 N2 C6 C5" 16(5)
N1' C5' C6 N2 -5(10)
C4' C5' C6 N2 -170(8)
N1' C5' C6 C7 177(6)
C4' C5' C6 C7 13(14)
N1' C5' C6 C5 66(28)
N1 C5 C6 N2 5(5)
C4 C5 C6 N2 167(4)
N1 C5 C6 C7 -179(3)
C4 C5 C6 C7 -18(7)
N1 C5 C6 C5' -106(34)
C4 C5 C6 C5' 55(28)
N1 C5 C6 C5" -89(14)
C4 C5 C6 C5" 73(13)
N1" C5" C6 N2 -9(8)
C4" C5" C6 N2 163(8)
N1" C5" C6 C7 -178(4)
C4" C5" C6 C7 -6(13)
N1" C5" C6 C5 83(14)
C4" C5" C6 C5 -106(17)
N2 C6 C7 C8 0.3(12)
C5' C6 C7 C8 178(6)
C5 C6 C7 C8 -175(3)
C5" C6 C7 C8 168(6)
C16 O1 C8 C7 174.3(7)
C16 O1 C8 C9 -3.5(11)
C6 C7 C8 O1 -176.3(7)
C6 C7 C8 C9 1.6(12)
O1 C8 C9 C10 177.0(7)
C7 C8 C9 C10 -0.7(12)
C6 N2 C10 C9 3.8(11)
Ru1 N2 C10 C9 175.8(5)
C6 N2 C10 C11 -175.4(6)
Ru1 N2 C10 C11 -3.5(8)
C8 C9 C10 N2 -2.0(11)
C8 C9 C10 C11 177.2(7)
C15 N3 C11 C12 2.0(10)
Ru1 N3 C11 C12 -177.0(5)
C15 N3 C11 C10 -176.5(6)
Ru1 N3 C11 C10 4.4(7)
N2 C10 C11 N3 -0.9(9)
C9 C10 C11 N3 179.9(7)
N2 C10 C11 C12 -179.3(6)
C9 C10 C11 C12 1.4(11)
N3 C11 C12 C13 -1.0(10)
C10 C11 C12 C13 177.4(7)
C11 C12 C13 C14 -0.2(11)
C12 C13 C14 C15 0.4(11)
C11 N3 C15 C14 -1.8(10)
Ru1 N3 C15 C14 177.1(5)
C13 C14 C15 N3 0.6(11)
C21 N4 C17 C18 1.5(14)
Ru1 N4 C17 C18 -177.5(8)
N4 C17 C18 C19 -0.2(16)
C17 C18 C19 C20 -0.6(15)
C18 C19 C20 C21 0.2(14)
C17 N4 C21 C20 -1.9(12)
Ru1 N4 C21 C20 177.2(6)
C17 N4 C21 C22 179.2(7)
Ru1 N4 C21 C22 -1.7(8)
C19 C20 C21 N4 1.1(13)
C19 C20 C21 C22 179.9(8)
N6 N5 C22 C23 -0.3(8)
Ru1 N5 C22 C23 171.9(5)
N6 N5 C22 C21 -177.7(6)
Ru1 N5 C22 C21 -5.4(8)
N4 C21 C22 N5 4.3(9)
C20 C21 C22 N5 -174.6(7)
N4 C21 C22 C23 -171.8(9)
C20 C21 C22 C23 9.3(15)
N5 C22 C23 C24 0.5(8)
C21 C22 C23 C24 176.7(9)
N5 N6 C24 C23 0.3(8)
Ru2 N6 C24 C23 179.3(5)
N5 N6 C24 C25 -179.4(5)
Ru2 N6 C24 C25 -0.5(8)
C22 C23 C24 N6 -0.5(8)
C22 C23 C24 C25 179.1(8)
C29 N7 C25 C26 -2.2(10)
Ru2 N7 C25 C26 175.6(5)
C29 N7 C25 C24 179.4(6)
Ru2 N7 C25 C24 -2.9(7)
N6 C24 C25 N7 2.2(8)
C23 C24 C25 N7 -177.4(8)
N6 C24 C25 C26 -176.2(7)
C23 C24 C25 C26 4.2(14)
N7 C25 C26 C27 1.8(11)
C24 C25 C26 C27 -180.0(7)
C25 C26 C27 C28 -0.5(11)
C26 C27 C28 C29 -0.2(11)
C25 N7 C29 C28 1.4(11)
Ru2 N7 C29 C28 -176.1(6)
C27 C28 C29 N7 -0.3(11)
N9' Ru2 N8 C30 177(2)
N10' Ru2 N8 C30 169(3)
N6 Ru2 N8 C30 -2.1(18)
N7 Ru2 N8 C30 74.2(17)
N9 Ru2 N8 C30 174.8(18)
N8' Ru2 N8 C30 -20(5)
N10 Ru2 N8 C30 168(3)
Cl1 Ru2 N8 C30 -90.4(17)
N9' Ru2 N8 C34 -0.2(14)
N10' Ru2 N8 C34 -8(3)
N6 Ru2 N8 C34 -179.1(13)
N7 Ru2 N8 C34 -102.8(14)
N9 Ru2 N8 C34 -2.1(15)
N8' Ru2 N8 C34 163(7)
N10 Ru2 N8 C34 -9(4)
Cl1 Ru2 N8 C34 92.6(14)
N9' Ru2 N9 C39 169(8)
N10' Ru2 N9 C39 -4.2(18)
N6 Ru2 N9 C39 -24(6)
N8 Ru2 N9 C39 179.0(17)
N7 Ru2 N9 C39 -93.1(15)
N8' Ru2 N9 C39 176.0(17)
N10 Ru2 N9 C39 -4.0(18)
Cl1 Ru2 N9 C39 86.8(15)
N9' Ru2 N9 C35 -7(6)
N10' Ru2 N9 C35 -180(2)
N6 Ru2 N9 C35 160(4)
N8 Ru2 N9 C35 3.3(15)
N7 Ru2 N9 C35 91.2(15)
N8' Ru2 N9 C35 0.3(16)
N10 Ru2 N9 C35 -179.7(18)
Cl1 Ru2 N9 C35 -88.9(15)
N9' Ru2 N10 C44 -175(5)
N6 Ru2 N10 C44 4(5)
N8 Ru2 N10 C44 -167(3)
N7 Ru2 N10 C44 -73(5)
N9 Ru2 N10 C44 -174(5)
N8' Ru2 N10 C44 -174(3)
Cl1 Ru2 N10 C44 92(5)
N9' Ru2 N10 C40 -2(2)
N6 Ru2 N10 C40 177(2)
N8 Ru2 N10 C40 6(4)
N7 Ru2 N10 C40 100(2)
N9 Ru2 N10 C40 0(2)
N8' Ru2 N10 C40 -1(6)
Cl1 Ru2 N10 C40 -95(2)
C34 N8 C30 C31 2(3)
Ru2 N8 C30 C31 -175.1(16)
N8 C30 C31 C32 -3(3)
C30 C31 C32 C33 5(3)
C31 C32 C33 C34 -6(3)
C30 N8 C34 C33 -2(3)
Ru2 N8 C34 C33 174.6(15)
C30 N8 C34 C35 -176.3(17)
Ru2 N8 C34 C35 1(2)
C32 C33 C34 N8 4(3)
C32 C33 C34 C35 177.7(16)
C39 N9 C35 C36 0(3)
Ru2 N9 C35 C36 175.5(14)
C39 N9 C35 C34 -179.2(18)
Ru2 N9 C35 C34 -4(2)
N8 C34 C35 N9 2(2)
C33 C34 C35 N9 -171.6(17)
N8 C34 C35 C36 -177.2(18)
C33 C34 C35 C36 9(3)
N9 C35 C36 C37 0(2)
C34 C35 C36 C37 179.5(16)
C35 C36 C37 C38 -1(2)
C36 C37 C38 C39 1(2)
C35 N9 C39 C38 0(3)
Ru2 N9 C39 C38 -175.3(15)
C35 N9 C39 C40 -177.3(19)
Ru2 N9 C39 C40 7(2)
C37 C38 C39 N9 -1(2)
C37 C38 C39 C40 176.3(18)
C44 N10 C40 C41 -4(5)
Ru2 N10 C40 C41 -178.6(18)
C44 N10 C40 C39 179(4)
Ru2 N10 C40 C39 4(3)
N9 C39 C40 N10 -7(3)
C38 C39 C40 N10 176(2)
N9 C39 C40 C41 175.6(19)
C38 C39 C40 C41 -1(3)
N10 C40 C41 C42 3(3)
C39 C40 C41 C42 179.4(19)
C40 C41 C42 C43 -4(3)
C41 C42 C43 C44 6(3)
C40 N10 C44 C43 9(8)
Ru2 N10 C44 C43 -178(3)
C42 C43 C44 N10 -10(7)
N9' Ru2 N8' C30' 175(2)
N10' Ru2 N8' C30' 173(4)
N6 Ru2 N8' C30' -3.9(19)
N8 Ru2 N8' C30' 159(7)
N7 Ru2 N8' C30' 73.0(18)
N9 Ru2 N8' C30' 173(2)
N10 Ru2 N8' C30' 174(4)
Cl1 Ru2 N8' C30' -91.3(18)
N9' Ru2 N8' C34' -1.4(15)
N10' Ru2 N8' C34' -3(5)
N6 Ru2 N8' C34' 180.0(13)
N8 Ru2 N8' C34' -18(5)
N7 Ru2 N8' C34' -103.0(14)
N9 Ru2 N8' C34' -2.6(15)
N10 Ru2 N8' C34' -2(5)
Cl1 Ru2 N8' C34' 92.7(14)
N10' Ru2 N9' C39' -1.4(18)
N6 Ru2 N9' C39' -158(10)
N8 Ru2 N9' C39' -177.5(19)
N7 Ru2 N9' C39' -92.0(15)
N9 Ru2 N9' C39' -8(6)
N8' Ru2 N9' C39' 179.1(16)
N10 Ru2 N9' C39' -1.1(18)
Cl1 Ru2 N9' C39' 90.7(15)
N10' Ru2 N9' C35' -177.3(19)
N6 Ru2 N9' C35' 26(12)
N8 Ru2 N9' C35' 6.6(15)
N7 Ru2 N9' C35' 92.1(16)
N9 Ru2 N9' C35' 176(8)
N8' Ru2 N9' C35' 3.2(16)
N10 Ru2 N9' C35' -177(2)
Cl1 Ru2 N9' C35' -85.2(16)
N9' Ru2 N10' C40' -1(2)
N6 Ru2 N10' C40' 177.5(19)
N8 Ru2 N10' C40' 6(4)
N7 Ru2 N10' C40' 100(2)
N9 Ru2 N10' C40' 0.1(19)
N8' Ru2 N10' C40' 1(6)
Cl1 Ru2 N10' C40' -95(2)
N9' Ru2 N10' C44' 179(4)
N6 Ru2 N10' C44' -2(4)
N8 Ru2 N10' C44' -173(2)
N7 Ru2 N10' C44' -79(4)
N9 Ru2 N10' C44' -179(4)
N8' Ru2 N10' C44' -179(3)
Cl1 Ru2 N10' C44' 86(4)
C34' N8' C30' C31' -6(3)
Ru2 N8' C30' C31' 178.7(16)
N8' C30' C31' C32' 3(3)
C30' C31' C32' C33' -1(3)
C31' C32' C33' C34' 1(3)
C30' N8' C34' C33' 6(3)
Ru2 N8' C34' C33' -177.5(15)
C30' N8' C34' C35' -177.0(17)
Ru2 N8' C34' C35' 0(2)
C32' C33' C34' N8' -4(3)
C32' C33' C34' C35' 179.4(17)
C39' N9' C35' C36' 3(3)
Ru2 N9' C35' C36' 178.0(14)
C39' N9' C35' C34' -179.9(18)
Ru2 N9' C35' C34' -4(2)
N8' C34' C35' N9' 3(2)
C33' C34' C35' N9' 179.9(18)
N8' C34' C35' C36' -179.7(18)
C33' C34' C35' C36' -3(3)
N9' C35' C36' C37' -3(2)
C34' C35' C36' C37' -179.9(17)
C35' C36' C37' C38' 1(2)
C36' C37' C38' C39' 1(3)
C35' N9' C39' C38' 0(3)
Ru2 N9' C39' C38' -176.0(15)
C35' N9' C39' C40' 179(2)
Ru2 N9' C39' C40' 4(2)
C37' C38' C39' N9' -1(3)
C37' C38' C39' C40' 179.0(19)
C44' N10' C40' C41' 3(5)
Ru2 N10' C40' C41' -176.0(18)
C44' N10' C40' C39' -177(3)
Ru2 N10' C40' C39' 3(3)
N9' C39' C40' N10' -5(3)
C38' C39' C40' N10' 175(2)
N9' C39' C40' C41' 174.7(19)
C38' C39' C40' C41' -6(3)
N10' C40' C41' C42' 0(3)
C39' C40' C41' C42' -179.7(19)
C40' C41' C42' C43' 0(3)
C41' C42' C43' C44' -2(4)
C42' C43' C44' N10' 4(5)
C40' N10' C44' C43' -5(5)
Ru2 N10' C44' C43' 174(2)
