#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:41:51 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/83/7048322.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_7048322
loop_
_publ_author_name
'Takemoto, Shin'
'Kitamura, Manami'
'Saruwatari, Shuhei'
'Isono, Atsutaka'
'Takada, Yoko'
'Nishimori, Rie'
'Tsujiwaki, Mina'
'Sakaue, Naoki'
'Matsuzaka, Hiroyuki'
_publ_section_title
;
 Bis(bipyridine) ruthenium(ii) bis(phosphido) metalloligand: synthesis of
 heterometallic complexes and application to catalytic (E)-selective
 alkyne semi-hydrogenation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1161
_journal_page_last               1165
_journal_paper_doi               10.1039/c8dt04646h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C106 H108 B2 Cl4 Cu2 F8 N8 O4 P4 Ru2'
_chemical_formula_sum            'C106 H108 B2 Cl4 Cu2 F8 N8 O4 P4 Ru2'
_chemical_formula_weight         2326.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_update_record
;
2018-09-27 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 123.565(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   33.050(3)
_cell_length_b                   16.3313(11)
_cell_length_c                   22.7509(16)
_cell_measurement_reflns_used    51776
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.99
_cell_volume                     10232.2(17)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.401
_diffrn_reflns_theta_min         2.994
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4752.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0730P)²+36.7149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8746
_reflns_number_total             11617
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c8dt04646h2.cif
_cod_data_source_block           Ru-Cu(NCMe)4
_cod_depositor_comments
'Adding full bibliography for 7048321--7048322.cif.'
_cod_original_cell_volume        10232.2(16)
_cod_database_code               7048322
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.0000 0.82262(2) 0.2500 0.02190(10) Uani 1 2 d S T P
Ru2 Ru 0.0000 1.28225(2) 0.2500 0.02552(11) Uani 1 2 d S T P
Cu1 Cu 0.03536(2) 1.05295(3) 0.24419(2) 0.02681(11) Uani 1 1 d . . .
Cl1 Cl 0.27355(8) 0.8217(2) 0.35123(12) 0.1377(11) Uani 1 1 d . . .
Cl2 Cl 0.35201(16) 0.8110(2) 0.49174(17) 0.246(3) Uani 1 1 d . . .
P1 P 0.01686(3) 0.92879(5) 0.19262(5) 0.02406(19) Uani 1 1 d . . .
P2 P 0.06083(3) 1.17673(5) 0.29564(5) 0.02547(19) Uani 1 1 d . . .
F1 F 0.11134(17) 0.5119(3) 0.1051(3) 0.1188(18) Uani 1 1 d . . .
F2 F 0.0957(2) 0.6343(2) 0.0614(3) 0.1081(15) Uani 1 1 d . . .
F3 F 0.0622(3) 0.5344(5) -0.0107(4) 0.196(3) Uani 1 1 d . . .
F4 F 0.1423(2) 0.5562(4) 0.0446(4) 0.141(2) Uani 1 1 d . . .
O2 O 0.2383(2) 1.0006(4) 0.4255(3) 0.1191(19) Uiso 1 1 d . . .
O3 O 0.19777(17) 0.5934(3) 0.2949(3) 0.0884(15) Uani 1 1 d . . .
N1 N 0.07525(11) 0.81179(18) 0.31200(16) 0.0281(6) Uani 1 1 d . . .
N2 N 0.01261(12) 0.72781(17) 0.19976(15) 0.0274(6) Uani 1 1 d . . .
N3 N -0.01527(12) 1.29266(19) 0.32717(17) 0.0315(7) Uani 1 1 d . . .
N4 N -0.05119(12) 1.37784(18) 0.21030(18) 0.0329(7) Uani 1 1 d . . .
C1 C -0.02454(14) 0.9429(2) 0.09603(19) 0.0295(8) Uani 1 1 d . . .
C2 C -0.02584(16) 1.0184(3) 0.0669(2) 0.0406(9) Uani 1 1 d . . .
H2 H -0.0073 1.0625 0.0972 0.049 Uiso 1 1 calc R U .
C3 C -0.05356(19) 1.0308(3) -0.0052(3) 0.0562(13) Uani 1 1 d . . .
H3 H -0.0540 1.0832 -0.0237 0.067 Uiso 1 1 calc R U .
C4 C -0.08030(18) 0.9681(4) -0.0501(2) 0.0549(13) Uani 1 1 d . . .
H4 H -0.0991 0.9767 -0.0996 0.066 Uiso 1 1 calc R U .
C5 C -0.07977(19) 0.8931(3) -0.0231(2) 0.0504(12) Uani 1 1 d . . .
H5 H -0.0982 0.8495 -0.0541 0.060 Uiso 1 1 calc R U .
C6 C -0.05233(17) 0.8799(3) 0.0500(2) 0.0409(10) Uani 1 1 d . . .
H6 H -0.0527 0.8278 0.0682 0.049 Uiso 1 1 calc R U .
C7 C 0.07141(14) 0.9012(2) 0.19257(18) 0.0267(7) Uani 1 1 d . . .
C8 C 0.06963(15) 0.8418(2) 0.1470(2) 0.0324(8) Uani 1 1 d . . .
H8 H 0.0396 0.8161 0.1138 0.039 Uiso 1 1 calc R U .
C9 C 0.11134(17) 0.8194(3) 0.1492(2) 0.0391(9) Uani 1 1 d . . .
H9 H 0.1096 0.7789 0.1180 0.047 Uiso 1 1 calc R U .
C10 C 0.15504(17) 0.8567(3) 0.1975(2) 0.0445(10) Uani 1 1 d . . .
H10 H 0.1836 0.8412 0.1997 0.053 Uiso 1 1 calc R U .
C11 C 0.15764(16) 0.9165(3) 0.2425(2) 0.0418(10) Uani 1 1 d . . .
H11 H 0.1877 0.9424 0.2752 0.050 Uiso 1 1 calc R U .
C12 C 0.11597(15) 0.9383(2) 0.2398(2) 0.0340(8) Uani 1 1 d . . .
H12 H 0.1179 0.9794 0.2708 0.041 Uiso 1 1 calc R U .
C13 C 0.10974(13) 1.2054(2) 0.28258(19) 0.0289(7) Uani 1 1 d . . .
C14 C 0.11159(14) 1.1695(2) 0.2281(2) 0.0344(8) Uani 1 1 d . . .
H14 H 0.0880 1.1299 0.1984 0.041 Uiso 1 1 calc R U .
C15 C 0.14739(17) 1.1911(3) 0.2169(2) 0.0479(11) Uani 1 1 d . . .
H15 H 0.1477 1.1669 0.1792 0.058 Uiso 1 1 calc R U .
C16 C 0.18247(18) 1.2475(3) 0.2601(3) 0.0546(13) Uani 1 1 d . . .
H16 H 0.2073 1.2614 0.2529 0.066 Uiso 1 1 calc R U .
C17 C 0.18132(17) 1.2834(3) 0.3136(3) 0.0468(11) Uani 1 1 d . . .
H17 H 0.2052 1.3229 0.3430 0.056 Uiso 1 1 calc R U .
C18 C 0.14547(15) 1.2625(2) 0.3251(2) 0.0375(9) Uani 1 1 d . . .
H18 H 0.1454 1.2876 0.3627 0.045 Uiso 1 1 calc R U .
C19 C 0.10054(14) 1.1615(2) 0.39219(19) 0.0304(8) Uani 1 1 d . . .
C20 C 0.12021(16) 1.0844(3) 0.4186(2) 0.0389(9) Uani 1 1 d . . .
H20 H 0.1119 1.0401 0.3868 0.047 Uiso 1 1 calc R U .
C21 C 0.1518(2) 1.0713(3) 0.4906(3) 0.0549(13) Uani 1 1 d . . .
H21 H 0.1647 1.0182 0.5077 0.066 Uiso 1 1 calc R U .
C22 C 0.16450(18) 1.1350(4) 0.5372(2) 0.0556(13) Uani 1 1 d . . .
H22 H 0.1861 1.1258 0.5864 0.067 Uiso 1 1 calc R U .
C23 C 0.14585(17) 1.2123(3) 0.5125(2) 0.0453(10) Uani 1 1 d . . .
H23 H 0.1548 1.2564 0.5446 0.054 Uiso 1 1 calc R U .
C24 C 0.11403(15) 1.2254(3) 0.4407(2) 0.0385(9) Uani 1 1 d . . .
H24 H 0.1011 1.2786 0.4241 0.046 Uiso 1 1 calc R U .
C25 C 0.10624(15) 0.8586(2) 0.3675(2) 0.0342(8) Uani 1 1 d . . .
H25 H 0.0932 0.9013 0.3807 0.041 Uiso 1 1 calc R U .
C26 C 0.15604(16) 0.8482(3) 0.4067(2) 0.0470(11) Uani 1 1 d . . .
H26 H 0.1764 0.8818 0.4466 0.056 Uiso 1 1 calc R U .
C27 C 0.17567(17) 0.7883(3) 0.3868(3) 0.0521(12) Uani 1 1 d . . .
H27 H 0.2098 0.7803 0.4125 0.063 Uiso 1 1 calc R U .
C28 C 0.14481(16) 0.7401(3) 0.3289(2) 0.0422(10) Uani 1 1 d . . .
H28 H 0.1575 0.6983 0.3144 0.051 Uiso 1 1 calc R U .
C29 C 0.09469(14) 0.7533(2) 0.2917(2) 0.0306(8) Uani 1 1 d . . .
C30 C -0.02231(16) 0.6856(2) 0.1437(2) 0.0329(8) Uani 1 1 d . . .
H30 H -0.0553 0.6988 0.1250 0.040 Uiso 1 1 calc R U .
C31 C -0.01219(18) 0.6239(2) 0.1122(2) 0.0405(10) Uani 1 1 d . . .
H31 H -0.0377 0.5949 0.0729 0.049 Uiso 1 1 calc R U .
C32 C 0.03557(19) 0.6051(2) 0.1387(2) 0.0448(11) Uani 1 1 d . . .
H32 H 0.0435 0.5645 0.1168 0.054 Uiso 1 1 calc R U .
C33 C 0.07177(17) 0.6462(2) 0.1977(2) 0.0398(10) Uani 1 1 d . . .
H33 H 0.1049 0.6336 0.2172 0.048 Uiso 1 1 calc R U .
C34 C 0.05912(14) 0.7062(2) 0.2281(2) 0.0297(8) Uani 1 1 d . . .
C35 C 0.00215(15) 1.2455(3) 0.3845(2) 0.0363(9) Uani 1 1 d . . .
H35 H 0.0231 1.2016 0.3912 0.044 Uiso 1 1 calc R U .
C36 C -0.00875(18) 1.2572(3) 0.4345(2) 0.0488(11) Uani 1 1 d . . .
H36 H 0.0047 1.2225 0.4746 0.059 Uiso 1 1 calc R U .
C37 C -0.03963(19) 1.3203(3) 0.4248(3) 0.0539(12) Uani 1 1 d . . .
H37 H -0.0472 1.3307 0.4588 0.065 Uiso 1 1 calc R U .
C38 C -0.05936(19) 1.3681(3) 0.3651(3) 0.0488(11) Uani 1 1 d . . .
H38 H -0.0812 1.4111 0.3571 0.059 Uiso 1 1 calc R U .
C39 C -0.04727(15) 1.3533(2) 0.3166(2) 0.0357(9) Uani 1 1 d . . .
C40 C -0.06649(16) 1.4201(2) 0.1509(2) 0.0391(9) Uani 1 1 d . . .
H40 H -0.0541 1.4060 0.1232 0.047 Uiso 1 1 calc R U .
C41 C -0.09944(17) 1.4831(3) 0.1287(3) 0.0478(11) Uani 1 1 d . . .
H41 H -0.1097 1.5117 0.0863 0.057 Uiso 1 1 calc R U .
C42 C -0.11749(18) 1.5043(3) 0.1690(3) 0.0541(13) Uani 1 1 d . . .
H42 H -0.1408 1.5469 0.1541 0.065 Uiso 1 1 calc R U .
C43 C -0.10135(18) 1.4630(3) 0.2308(3) 0.0486(11) Uani 1 1 d . . .
H43 H -0.1131 1.4769 0.2593 0.058 Uiso 1 1 calc R U .
C44 C -0.06756(15) 1.4006(2) 0.2510(2) 0.0366(9) Uani 1 1 d . . .
C45 C 0.3274(4) 0.8564(7) 0.4090(6) 0.177(6) Uani 1 1 d . . .
H45A H 0.3256 0.9164 0.4134 0.212 Uiso 1 1 calc R U .
H45B H 0.3490 0.8457 0.3925 0.212 Uiso 1 1 calc R U .
C46 C 0.2777(3) 1.0941(5) 0.5187(5) 0.107(3) Uiso 1 1 d . . .
H46A H 0.2726 1.1067 0.5567 0.128 Uiso 1 1 calc R U .
H46B H 0.3123 1.1038 0.5370 0.128 Uiso 1 1 calc R U .
C47 C 0.2648(3) 1.0058(5) 0.4965(5) 0.104(2) Uiso 1 1 d . . .
H47A H 0.2949 0.9730 0.5163 0.125 Uiso 1 1 calc R U .
H47B H 0.2461 0.9834 0.5149 0.125 Uiso 1 1 calc R U .
C48 C 0.2495(4) 1.1432(6) 0.4627(5) 0.117(3) Uiso 1 1 d . . .
H48A H 0.2684 1.1890 0.4610 0.141 Uiso 1 1 calc R U .
H48B H 0.2220 1.1655 0.4636 0.141 Uiso 1 1 calc R U .
C49 C 0.2317(4) 1.0838(6) 0.4002(5) 0.123(3) Uiso 1 1 d . . .
H49A H 0.1970 1.0940 0.3638 0.148 Uiso 1 1 calc R U .
H49B H 0.2504 1.0928 0.3787 0.148 Uiso 1 1 calc R U .
C50 C 0.2612(6) 0.5225(11) 0.3140(8) 0.264(11) Uani 1 1 d . . .
H50A H 0.2592 0.4620 0.3108 0.317 Uiso 1 1 calc R U .
H50B H 0.2959 0.5380 0.3439 0.317 Uiso 1 1 calc R U .
C51 C 0.2402(3) 0.5561(5) 0.2453(5) 0.107(3) Uani 1 1 d . . .
H51A H 0.2220 0.5141 0.2084 0.128 Uiso 1 1 calc R U .
H51B H 0.2652 0.5809 0.2397 0.128 Uiso 1 1 calc R U .
C52 C 0.2069(3) 0.6195(5) 0.2431(4) 0.0832(19) Uani 1 1 d . . .
H52A H 0.2224 0.6741 0.2550 0.100 Uiso 1 1 calc R U .
H52B H 0.1763 0.6220 0.1957 0.100 Uiso 1 1 calc R U .
C53 C 0.2376(4) 0.5503(8) 0.3449(5) 0.157(6) Uani 1 1 d . . .
H53A H 0.2276 0.5035 0.3617 0.188 Uiso 1 1 calc R U .
H53B H 0.2595 0.5859 0.3857 0.188 Uiso 1 1 calc R U .
B72 B 0.1023(3) 0.5572(4) 0.0485(4) 0.0599(16) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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
N1 Ru1 N1 170.24(17) . 2
N1 Ru1 N2 95.21(12) . 2
N1 Ru1 N2 77.50(12) 2 2
N1 Ru1 N2 77.50(12) . .
N1 Ru1 N2 95.22(12) 2 .
N2 Ru1 N2 84.90(15) 2 .
N1 Ru1 P1 83.16(8) . .
N1 Ru1 P1 103.96(9) 2 .
N2 Ru1 P1 177.93(9) 2 .
N2 Ru1 P1 93.48(8) . .
N1 Ru1 P1 103.96(9) . 2
N1 Ru1 P1 83.16(8) 2 2
N2 Ru1 P1 93.49(8) 2 2
N2 Ru1 P1 177.93(9) . 2
P1 Ru1 P1 88.15(4) . 2
N3 Ru2 N3 170.64(17) . 2
N3 Ru2 N4 77.84(13) . .
N3 Ru2 N4 95.14(12) 2 .
N3 Ru2 N4 95.14(12) . 2
N3 Ru2 N4 77.84(13) 2 2
N4 Ru2 N4 84.19(17) . 2
N3 Ru2 P2 83.58(9) . 2
N3 Ru2 P2 103.22(10) 2 2
N4 Ru2 P2 93.70(9) . 2
N4 Ru2 P2 177.73(9) 2 2
N3 Ru2 P2 103.22(10) . .
N3 Ru2 P2 83.58(9) 2 .
N4 Ru2 P2 177.73(9) . .
N4 Ru2 P2 93.70(9) 2 .
P2 Ru2 P2 88.43(5) 2 .
P1 Cu1 P2 174.10(4) . .
P1 Cu1 Cu1 93.14(3) . 2
P2 Cu1 Cu1 92.74(3) . 2
C1 P1 C7 96.31(16) . .
C1 P1 Cu1 108.43(12) . .
C7 P1 Cu1 103.56(12) . .
C1 P1 Ru1 119.41(13) . .
C7 P1 Ru1 109.89(11) . .
Cu1 P1 Ru1 116.26(4) . .
C19 P2 C13 96.61(17) . .
C19 P2 Cu1 108.17(13) . .
C13 P2 Cu1 104.54(12) . .
C19 P2 Ru2 118.97(12) . .
C13 P2 Ru2 110.13(12) . .
Cu1 P2 Ru2 115.83(4) . .
C47 O2 C49 105.8(7) . .
C53 O3 C52 107.0(5) . .
C25 N1 C29 117.4(3) . .
C25 N1 Ru1 126.5(3) . .
C29 N1 Ru1 116.1(3) . .
C34 N2 C30 118.4(3) . .
C34 N2 Ru1 116.8(2) . .
C30 N2 Ru1 124.8(3) . .
C35 N3 C39 117.5(3) . .
C35 N3 Ru2 126.8(3) . .
C39 N3 Ru2 115.7(3) . .
C40 N4 C44 118.4(3) . .
C40 N4 Ru2 125.4(3) . .
C44 N4 Ru2 116.1(3) . .
C6 C1 C2 117.7(4) . .
C6 C1 P1 123.3(3) . .
C2 C1 P1 118.9(3) . .
C3 C2 C1 121.4(4) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C4 C3 C2 120.5(5) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 119.5(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.7(5) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 120.2(4) . .
C1 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C12 C7 C8 117.8(4) . .
C12 C7 P1 120.5(3) . .
C8 C7 P1 121.7(3) . .
C9 C8 C7 121.2(4) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C10 C9 C8 119.3(4) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 120.6(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C12 119.6(4) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C7 121.5(4) . .
C11 C12 H12 119.2 . .
C7 C12 H12 119.2 . .
C18 C13 C14 117.3(4) . .
C18 C13 P2 122.5(3) . .
C14 C13 P2 120.2(3) . .
C15 C14 C13 121.0(4) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 120.4(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C15 119.6(4) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 120.4(4) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 121.3(4) . .
C17 C18 H18 119.4 . .
C13 C18 H18 119.4 . .
C20 C19 C24 117.7(4) . .
C20 C19 P2 119.3(3) . .
C24 C19 P2 122.9(3) . .
C19 C20 C21 121.0(4) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C22 C21 C20 120.2(4) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 120.1(4) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 119.8(4) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C19 121.2(4) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
N1 C25 C26 123.6(4) . .
N1 C25 H25 118.2 . .
C26 C25 H25 118.2 . .
C27 C26 C25 118.9(4) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C28 118.9(4) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C27 C28 C29 119.4(4) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
N1 C29 C28 121.7(4) . .
N1 C29 C34 115.2(3) . .
C28 C29 C34 123.1(4) . .
N2 C30 C31 122.7(4) . .
N2 C30 H30 118.7 . .
C31 C30 H30 118.7 . .
C32 C31 C30 118.9(4) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C31 C32 C33 119.1(4) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C32 C33 C34 119.2(4) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
N2 C34 C33 121.6(4) . .
N2 C34 C29 114.4(3) . .
C33 C34 C29 123.9(4) . .
N3 C35 C36 123.6(4) . .
N3 C35 H35 118.2 . .
C36 C35 H35 118.2 . .
C37 C36 C35 118.5(5) . .
C37 C36 H36 120.8 . .
C35 C36 H36 120.7 . .
C38 C37 C36 119.0(4) . .
C38 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
C37 C38 C39 119.9(4) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
N3 C39 C38 121.3(4) . .
N3 C39 C44 115.6(3) . .
C38 C39 C44 123.0(4) . .
N4 C40 C41 122.3(4) . .
N4 C40 H40 118.8 . .
C41 C40 H40 118.8 . .
C40 C41 C42 119.1(5) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
C43 C42 C41 119.3(4) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 119.0(5) . .
C42 C43 H43 120.5 . .
C44 C43 H43 120.5 . .
N4 C44 C43 121.8(4) . .
N4 C44 C39 114.7(3) . .
C43 C44 C39 123.5(4) . .
Cl1 C45 Cl2 111.9(5) . .
Cl1 C45 H45A 109.2 . .
Cl2 C45 H45A 109.2 . .
Cl1 C45 H45B 109.2 . .
Cl2 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C48 C46 C47 109.4(8) . .
C48 C46 H46A 109.8 . .
C47 C46 H46A 109.8 . .
C48 C46 H46B 109.8 . .
C47 C46 H46B 109.8 . .
H46A C46 H46B 108.2 . .
O2 C47 C46 109.7(7) . .
O2 C47 H47A 109.7 . .
C46 C47 H47A 109.7 . .
O2 C47 H47B 109.7 . .
C46 C47 H47B 109.7 . .
H47A C47 H47B 108.2 . .
C46 C48 C49 102.1(8) . .
C46 C48 H48A 111.4 . .
C49 C48 H48A 111.4 . .
C46 C48 H48B 111.4 . .
C49 C48 H48B 111.4 . .
H48A C48 H48B 109.2 . .
O2 C49 C48 109.0(8) . .
O2 C49 H49A 109.9 . .
C48 C49 H49A 109.9 . .
O2 C49 H49B 109.9 . .
C48 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
C53 C50 C51 111.2(8) . .
C53 C50 H50A 109.4 . .
C51 C50 H50A 109.4 . .
C53 C50 H50B 109.4 . .
C51 C50 H50B 109.4 . .
H50A C50 H50B 108.0 . .
C50 C51 C52 102.0(7) . .
C50 C51 H51A 111.4 . .
C52 C51 H51A 111.4 . .
C50 C51 H51B 111.4 . .
C52 C51 H51B 111.4 . .
H51A C51 H51B 109.2 . .
O3 C52 C51 104.6(6) . .
O3 C52 H52A 110.8 . .
C51 C52 H52A 110.8 . .
O3 C52 H52B 110.8 . .
C51 C52 H52B 110.8 . .
H52A C52 H52B 108.9 . .
O3 C53 C50 107.5(8) . .
O3 C53 H53A 110.2 . .
C50 C53 H53A 110.2 . .
O3 C53 H53B 110.2 . .
C50 C53 H53B 110.2 . .
H53A C53 H53B 108.5 . .
F3 B72 F2 107.2(7) . .
F3 B72 F1 112.5(6) . .
F2 B72 F1 106.2(5) . .
F3 B72 F4 113.0(6) . .
F2 B72 F4 107.8(6) . .
F1 B72 F4 109.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.080(3) .
Ru1 N1 2.080(3) 2
Ru1 N2 2.098(3) 2
Ru1 N2 2.099(3) .
Ru1 P1 2.4137(9) .
Ru1 P1 2.4137(9) 2
Ru2 N3 2.085(3) .
Ru2 N3 2.085(3) 2
Ru2 N4 2.104(3) .
Ru2 N4 2.104(3) 2
Ru2 P2 2.4045(10) 2
Ru2 P2 2.4045(10) .
Cu1 P1 2.2513(10) .
Cu1 P2 2.2529(10) .
Cu1 Cu1 2.4932(9) 2
Cl1 C45 1.621(9) .
Cl2 C45 1.750(10) .
P1 C1 1.852(4) .
P1 C7 1.859(4) .
P2 C19 1.850(4) .
P2 C13 1.858(4) .
F1 B72 1.366(8) .
F2 B72 1.338(7) .
F3 B72 1.318(9) .
F4 B72 1.373(8) .
O2 C47 1.348(9) .
O2 C49 1.446(11) .
O3 C53 1.367(9) .
O3 C52 1.434(8) .
N1 C25 1.342(5) .
N1 C29 1.366(5) .
N2 C34 1.344(5) .
N2 C30 1.344(5) .
N3 C35 1.340(5) .
N3 C39 1.370(5) .
N4 C40 1.344(5) .
N4 C44 1.356(5) .
C1 C6 1.390(6) .
C1 C2 1.390(5) .
C2 C3 1.382(6) .
C2 H2 0.9500 .
C3 C4 1.369(8) .
C3 H3 0.9500 .
C4 C5 1.366(7) .
C4 H4 0.9500 .
C5 C6 1.403(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.393(6) .
C7 C8 1.398(5) .
C8 C9 1.399(6) .
C8 H8 0.9500 .
C9 C10 1.382(7) .
C9 H9 0.9500 .
C10 C11 1.383(6) .
C10 H10 0.9500 .
C11 C12 1.390(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.391(6) .
C13 C14 1.402(5) .
C14 C15 1.387(6) .
C14 H14 0.9500 .
C15 C16 1.378(7) .
C15 H15 0.9500 .
C16 C17 1.371(7) .
C16 H16 0.9500 .
C17 C18 1.390(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.390(6) .
C19 C24 1.400(5) .
C20 C21 1.390(6) .
C20 H20 0.9500 .
C21 C22 1.373(7) .
C21 H21 0.9500 .
C22 C23 1.381(7) .
C22 H22 0.9500 .
C23 C24 1.386(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.382(6) .
C25 H25 0.9500 .
C26 C27 1.382(7) .
C26 H26 0.9500 .
C27 C28 1.382(7) .
C27 H27 0.9500 .
C28 C29 1.399(6) .
C28 H28 0.9500 .
C29 C34 1.478(6) .
C30 C31 1.380(5) .
C30 H30 0.9500 .
C31 C32 1.377(7) .
C31 H31 0.9500 .
C32 C33 1.380(7) .
C32 H32 0.9500 .
C33 C34 1.392(5) .
C33 H33 0.9500 .
C35 C36 1.383(6) .
C35 H35 0.9500 .
C36 C37 1.380(7) .
C36 H36 0.9500 .
C37 C38 1.379(7) .
C37 H37 0.9500 .
C38 C39 1.387(6) .
C38 H38 0.9500 .
C39 C44 1.472(6) .
C40 C41 1.375(6) .
C40 H40 0.9500 .
C41 C42 1.387(7) .
C41 H41 0.9500 .
C42 C43 1.373(7) .
C42 H42 0.9500 .
C43 C44 1.390(6) .
C43 H43 0.9500 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C48 1.348(12) .
C46 C47 1.510(12) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.544(12) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C53 1.383(13) .
C50 C51 1.423(12) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.490(9) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C7 P1 C1 C6 89.8(4)
Cu1 P1 C1 C6 -163.6(3)
Ru1 P1 C1 C6 -27.3(4)
C7 P1 C1 C2 -85.8(3)
Cu1 P1 C1 C2 20.8(3)
Ru1 P1 C1 C2 157.1(3)
C6 C1 C2 C3 -0.3(6)
P1 C1 C2 C3 175.6(4)
C1 C2 C3 C4 -0.6(8)
C2 C3 C4 C5 0.5(8)
C3 C4 C5 C6 0.3(8)
C2 C1 C6 C5 1.1(6)
P1 C1 C6 C5 -174.6(3)
C4 C5 C6 C1 -1.2(7)
C1 P1 C7 C12 132.4(3)
Cu1 P1 C7 C12 21.7(3)
Ru1 P1 C7 C12 -103.2(3)
C1 P1 C7 C8 -49.2(3)
Cu1 P1 C7 C8 -159.9(3)
Ru1 P1 C7 C8 75.2(3)
C12 C7 C8 C9 0.8(5)
P1 C7 C8 C9 -177.6(3)
C7 C8 C9 C10 0.0(6)
C8 C9 C10 C11 -0.8(6)
C9 C10 C11 C12 0.8(6)
C10 C11 C12 C7 0.1(6)
C8 C7 C12 C11 -0.9(5)
P1 C7 C12 C11 177.6(3)
C19 P2 C13 C18 -47.2(4)
Cu1 P2 C13 C18 -158.0(3)
Ru2 P2 C13 C18 76.9(3)
C19 P2 C13 C14 133.1(3)
Cu1 P2 C13 C14 22.3(3)
Ru2 P2 C13 C14 -102.7(3)
C18 C13 C14 C15 -0.7(6)
P2 C13 C14 C15 179.0(3)
C13 C14 C15 C16 1.1(7)
C14 C15 C16 C17 -1.2(8)
C15 C16 C17 C18 1.0(8)
C16 C17 C18 C13 -0.6(7)
C14 C13 C18 C17 0.4(6)
P2 C13 C18 C17 -179.2(3)
C13 P2 C19 C20 -90.0(3)
Cu1 P2 C19 C20 17.7(3)
Ru2 P2 C19 C20 152.6(3)
C13 P2 C19 C24 86.6(3)
Cu1 P2 C19 C24 -165.7(3)
Ru2 P2 C19 C24 -30.8(4)
C24 C19 C20 C21 0.5(6)
P2 C19 C20 C21 177.3(4)
C19 C20 C21 C22 -0.5(8)
C20 C21 C22 C23 0.0(8)
C21 C22 C23 C24 0.5(8)
C22 C23 C24 C19 -0.5(7)
C20 C19 C24 C23 -0.1(6)
P2 C19 C24 C23 -176.6(3)
C29 N1 C25 C26 -3.1(6)
Ru1 N1 C25 C26 -180.0(3)
N1 C25 C26 C27 2.2(7)
C25 C26 C27 C28 -0.7(7)
C26 C27 C28 C29 0.3(7)
C25 N1 C29 C28 2.6(5)
Ru1 N1 C29 C28 179.8(3)
C25 N1 C29 C34 -177.0(3)
Ru1 N1 C29 C34 0.2(4)
C27 C28 C29 N1 -1.2(6)
C27 C28 C29 C34 178.3(4)
C34 N2 C30 C31 -3.2(5)
Ru1 N2 C30 C31 179.7(3)
N2 C30 C31 C32 -0.6(6)
C30 C31 C32 C33 2.7(6)
C31 C32 C33 C34 -0.9(6)
C30 N2 C34 C33 5.0(5)
Ru1 N2 C34 C33 -177.6(3)
C30 N2 C34 C29 -177.0(3)
Ru1 N2 C34 C29 0.4(4)
C32 C33 C34 N2 -3.0(6)
C32 C33 C34 C29 179.2(4)
N1 C29 C34 N2 -0.4(4)
C28 C29 C34 N2 -179.9(3)
N1 C29 C34 C33 177.6(3)
C28 C29 C34 C33 -2.0(6)
C39 N3 C35 C36 -3.0(6)
Ru2 N3 C35 C36 178.5(3)
N3 C35 C36 C37 0.7(7)
C35 C36 C37 C38 1.5(7)
C36 C37 C38 C39 -1.3(7)
C35 N3 C39 C38 3.1(6)
Ru2 N3 C39 C38 -178.1(3)
C35 N3 C39 C44 -176.7(3)
Ru2 N3 C39 C44 2.0(4)
C37 C38 C39 N3 -1.1(7)
C37 C38 C39 C44 178.8(4)
C44 N4 C40 C41 -2.7(6)
Ru2 N4 C40 C41 -178.7(3)
N4 C40 C41 C42 0.3(7)
C40 C41 C42 C43 1.3(7)
C41 C42 C43 C44 -0.5(7)
C40 N4 C44 C43 3.5(6)
Ru2 N4 C44 C43 179.9(3)
C40 N4 C44 C39 -177.4(4)
Ru2 N4 C44 C39 -1.0(4)
C42 C43 C44 N4 -1.9(7)
C42 C43 C44 C39 179.0(4)
N3 C39 C44 N4 -0.7(5)
C38 C39 C44 N4 179.5(4)
N3 C39 C44 C43 178.4(4)
C38 C39 C44 C43 -1.4(6)
C49 O2 C47 C46 -2.0(10)
C48 C46 C47 O2 15.0(12)
C47 C46 C48 C49 -19.3(11)
C47 O2 C49 C48 -9.8(11)
C46 C48 C49 O2 18.6(11)
C53 C50 C51 C52 10.0(18)
C53 O3 C52 C51 28.4(10)
C50 C51 C52 O3 -22.7(12)
C52 O3 C53 C50 -22.5(15)
C51 C50 C53 O3 7(2)
