#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:37:44 +0100 (vie 25 de mar de 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015085.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_7015085
loop_
_publ_author_name
'Mola, Joaquim'
'Dinoi, Chiara'
'Sala, Xavier'
'Rodríguez, Montserrat'
'Romero, Isabel'
'Parella, Teodor'
'Fontrodona, Xavier'
'Llobet, Antoni'
_publ_section_title
;
 A new dinuclear Ru-Hbpp based water oxidation catalyst with a
 trans-disposition of the Ru-OH.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3640
_journal_page_last               3646
_journal_paper_doi               10.1039/c0dt00964d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C41 H43 Cl2 N10 Ru2, F6 P'
_chemical_formula_sum            'C41 H43 Cl2 F6 N10 P Ru2'
_chemical_formula_weight         1093.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.015(3)
_cell_angle_beta                 103.473(3)
_cell_angle_gamma                99.218(3)
_cell_formula_units_Z            2
_cell_length_a                   12.193(2)
_cell_length_b                   13.033(2)
_cell_length_c                   16.319(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2227.8(7)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34545
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         9.254
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         10814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0902P)²+18.2896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                6517
_reflns_number_total             10814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00964d.txt
_cod_data_source_block           qul840eg
_cod_original_cell_volume        2227.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.89793(5) 0.28081(5) 0.17109(4) 0.01159(16) Uani 1 1 d . . .
Cl1 Cl 0.73976(17) 0.15092(16) 0.02290(12) 0.0166(4) Uani 1 1 d . . .
N1 N 1.0163(6) 0.2156(5) 0.1099(4) 0.0138(13) Uani 1 1 d . . .
C1 C 1.0476(7) 0.1273(7) 0.1244(5) 0.0149(16) Uani 1 1 d . . .
Ru2 Ru 0.73398(5) 0.09925(5) 0.32372(4) 0.01264(16) Uani 1 1 d . . .
Cl2 Cl 0.86288(17) 0.26137(17) 0.47008(13) 0.0185(4) Uani 1 1 d . . .
N2 N 0.9068(5) 0.1429(5) 0.2078(4) 0.0119(13) Uani 1 1 d . . .
C2 C 1.1254(7) 0.0735(7) 0.0848(5) 0.0187(17) Uani 1 1 d . . .
H2A H 1.1468 0.0141 0.0968 0.022 Uiso 1 1 calc R . .
N3 N 0.8696(5) 0.1021(5) 0.2641(4) 0.0123(13) Uani 1 1 d . . .
C3 C 1.1699(7) 0.1103(7) 0.0273(5) 0.0202(18) Uani 1 1 d . . .
H3A H 1.2200 0.0743 -0.0013 0.024 Uiso 1 1 calc R . .
N4 N 0.8167(6) -0.0089(5) 0.3617(4) 0.0144(13) Uani 1 1 d . . .
C4 C 1.1394(7) 0.2012(7) 0.0124(5) 0.0198(17) Uani 1 1 d . . .
H4A H 1.1700 0.2282 -0.0249 0.024 Uiso 1 1 calc R . .
N5 N 0.9194(6) 0.4219(6) 0.1419(4) 0.0156(14) Uani 1 1 d . . .
C5 C 1.0624(7) 0.2505(7) 0.0543(5) 0.0182(17) Uani 1 1 d . . .
H5A H 1.0412 0.3108 0.0436 0.022 Uiso 1 1 calc R . .
N6 N 0.7902(6) 0.3685(6) 0.2345(4) 0.0162(14) Uani 1 1 d . . .
C6 C 0.9914(7) 0.0946(6) 0.1836(5) 0.0122(15) Uani 1 1 d . . .
N7 N 1.0278(6) 0.4016(6) 0.2998(4) 0.0148(14) Uani 1 1 d . . .
C7 C 1.0114(7) 0.0217(7) 0.2247(5) 0.0166(16) Uani 1 1 d . . .
H7A H 1.0647 -0.0223 0.2193 0.020 Uiso 1 1 calc R . .
C8 C 0.8478(7) 0.4329(7) 0.0715(6) 0.0190(17) Uani 1 1 d . . .
H8A H 0.7884 0.3679 0.0247 0.023 Uiso 1 1 calc R . .
N8 N 0.5986(6) 0.0752(6) 0.3766(4) 0.0172(14) Uani 1 1 d . . .
N9 N 0.6332(6) 0.1953(6) 0.2822(5) 0.0171(14) Uani 1 1 d . . .
C9 C 0.8589(8) 0.5375(8) 0.0657(6) 0.028(2) Uani 1 1 d . . .
H9A H 0.8085 0.5423 0.0157 0.034 Uiso 1 1 calc R . .
C10 C 0.9460(8) 0.6336(8) 0.1354(6) 0.026(2) Uani 1 1 d . . .
H10A H 0.9549 0.7049 0.1336 0.031 Uiso 1 1 calc R . .
N10 N 0.6100(6) -0.0363(5) 0.1966(4) 0.0148(14) Uani 1 1 d . . .
C11 C 1.0209(8) 0.6232(8) 0.2089(6) 0.0223(18) Uani 1 1 d . . .
H11A H 1.0808 0.6872 0.2564 0.027 Uiso 1 1 calc R . .
C12 C 1.0050(7) 0.5167(7) 0.2100(5) 0.0149(16) Uani 1 1 d . . .
C13 C 1.0863(7) 0.4973(7) 0.2827(5) 0.0180(17) Uani 1 1 d . . .
H13A H 1.1165 0.5684 0.3412 0.022 Uiso 1 1 calc R . .
H13B H 1.1524 0.4787 0.2625 0.022 Uiso 1 1 calc R . .
C14 C 0.6878(7) 0.3750(8) 0.1863(6) 0.0212(18) Uani 1 1 d . . .
H14A H 0.6455 0.3143 0.1271 0.025 Uiso 1 1 calc R . .
C15 C 0.6423(8) 0.4682(8) 0.2213(6) 0.0243(19) Uani 1 1 d . . .
H15A H 0.5712 0.4697 0.1860 0.029 Uiso 1 1 calc R . .
C16 C 0.7050(8) 0.5593(8) 0.3099(6) 0.0257(19) Uani 1 1 d . . .
H16A H 0.6770 0.6232 0.3347 0.031 Uiso 1 1 calc R . .
C17 C 0.8091(7) 0.5531(7) 0.3600(6) 0.0208(18) Uani 1 1 d . . .
H17A H 0.8522 0.6129 0.4194 0.025 Uiso 1 1 calc R . .
C18 C 0.8502(7) 0.4569(7) 0.3216(5) 0.0165(16) Uani 1 1 d . . .
C19 C 0.9631(7) 0.4428(7) 0.3689(5) 0.0161(16) Uani 1 1 d . . .
H19A H 0.9476 0.3870 0.3933 0.019 Uiso 1 1 calc R . .
H19B H 1.0111 0.5165 0.4213 0.019 Uiso 1 1 calc R . .
C20 C 1.1222(7) 0.3553(7) 0.3396(5) 0.0178(17) Uani 1 1 d . . .
H20A H 1.1546 0.3168 0.2907 0.021 Uiso 1 1 calc R . .
H20B H 1.0858 0.2971 0.3556 0.021 Uiso 1 1 calc R . .
C21 C 1.2234(8) 0.4460(8) 0.4266(6) 0.0252(19) Uani 1 1 d . . .
H21A H 1.2767 0.4082 0.4484 0.038 Uiso 1 1 calc R . .
H21B H 1.1927 0.4858 0.4754 0.038 Uiso 1 1 calc R . .
H21C H 1.2644 0.5009 0.4106 0.038 Uiso 1 1 calc R . .
C22 C 0.9345(7) 0.0290(7) 0.2755(5) 0.0155(16) Uani 1 1 d . . .
C23 C 0.9104(7) -0.0282(7) 0.3321(5) 0.0152(16) Uani 1 1 d . . .
C24 C 0.9736(7) -0.0994(7) 0.3532(5) 0.0190(17) Uani 1 1 d . . .
H24A H 1.0369 -0.1119 0.3318 0.023 Uiso 1 1 calc R . .
C25 C 0.9412(8) -0.1517(7) 0.4069(6) 0.0243(19) Uani 1 1 d . . .
H25A H 0.9820 -0.1998 0.4219 0.029 Uiso 1 1 calc R . .
C26 C 0.8470(8) -0.1305(7) 0.4373(6) 0.0231(19) Uani 1 1 d . . .
H26A H 0.8241 -0.1646 0.4734 0.028 Uiso 1 1 calc R . .
C27 C 0.7863(8) -0.0594(7) 0.4149(5) 0.0197(17) Uani 1 1 d . . .
H27A H 0.7235 -0.0458 0.4366 0.024 Uiso 1 1 calc R . .
C28 C 0.5094(7) -0.0850(8) 0.2202(6) 0.0211(18) Uani 1 1 d . . .
H28A H 0.5183 -0.1559 0.2239 0.025 Uiso 1 1 calc R . .
H28B H 0.4373 -0.1052 0.1696 0.025 Uiso 1 1 calc R . .
C29 C 0.4987(7) -0.0030(7) 0.3115(6) 0.0207(18) Uani 1 1 d . . .
C30 C 0.3926(9) -0.0108(9) 0.3292(7) 0.032(2) Uani 1 1 d . . .
H30A H 0.3238 -0.0630 0.2820 0.038 Uiso 1 1 calc R . .
C31 C 0.3892(8) 0.0589(9) 0.4168(7) 0.033(2) Uani 1 1 d . . .
H31A H 0.3186 0.0540 0.4295 0.040 Uiso 1 1 calc R . .
C32 C 0.4925(9) 0.1362(9) 0.4857(6) 0.031(2) Uani 1 1 d . . .
H32A H 0.4931 0.1829 0.5460 0.037 Uiso 1 1 calc R . .
C33 C 0.5953(8) 0.1426(7) 0.4626(6) 0.0202(18) Uani 1 1 d . . .
H33A H 0.6647 0.1954 0.5084 0.024 Uiso 1 1 calc R . .
C34 C 0.5731(8) 0.0226(7) 0.1362(5) 0.0199(18) Uani 1 1 d . . .
H34A H 0.5027 -0.0280 0.0837 0.024 Uiso 1 1 calc R . .
H34B H 0.6348 0.0401 0.1114 0.024 Uiso 1 1 calc R . .
C35 C 0.5498(7) 0.1334(7) 0.1961(6) 0.0180(17) Uani 1 1 d . . .
C36 C 0.4529(7) 0.1672(7) 0.1698(6) 0.0223(18) Uani 1 1 d . . .
H36A H 0.3971 0.1220 0.1105 0.027 Uiso 1 1 calc R . .
C37 C 0.4371(8) 0.2686(8) 0.2308(7) 0.029(2) Uani 1 1 d . . .
H37A H 0.3713 0.2928 0.2138 0.035 Uiso 1 1 calc R . .
C38 C 0.5229(8) 0.3326(7) 0.3181(6) 0.0219(18) Uani 1 1 d . . .
H38A H 0.5163 0.4021 0.3605 0.026 Uiso 1 1 calc R . .
C39 C 0.6174(7) 0.2935(7) 0.3421(5) 0.0170(16) Uani 1 1 d . . .
H39A H 0.6728 0.3362 0.4018 0.020 Uiso 1 1 calc R . .
C40 C 0.6567(8) -0.1328(7) 0.1441(6) 0.0227(18) Uani 1 1 d . . .
H40A H 0.6865 -0.1664 0.1852 0.027 Uiso 1 1 calc R . .
H40B H 0.7224 -0.0998 0.1295 0.027 Uiso 1 1 calc R . .
C41 C 0.5670(8) -0.2307(7) 0.0520(6) 0.027(2) Uani 1 1 d . . .
H41A H 0.6039 -0.2887 0.0235 0.041 Uiso 1 1 calc R . .
H41B H 0.5390 -0.1992 0.0095 0.041 Uiso 1 1 calc R . .
H41C H 0.5021 -0.2652 0.0654 0.041 Uiso 1 1 calc R . .
P1 P 0.3619(2) 0.6039(2) 0.21526(17) 0.0246(5) Uani 1 1 d . . .
F1 F 0.2325(5) 0.5153(4) 0.1561(4) 0.0340(13) Uani 1 1 d . . .
F2 F 0.3135(5) 0.6760(5) 0.2963(4) 0.0438(16) Uani 1 1 d . . .
F3 F 0.3299(5) 0.6804(5) 0.1619(5) 0.0486(17) Uani 1 1 d . . .
F4 F 0.3920(6) 0.5261(5) 0.2674(4) 0.0492(17) Uani 1 1 d . . .
F5 F 0.4084(6) 0.5309(7) 0.1340(4) 0.0536(19) Uani 1 1 d . . .
F6 F 0.4898(5) 0.6925(6) 0.2737(5) 0.0476(17) 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 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'
Ru Ru -1.2594 0.8363 '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'
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'
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 N5 94.3(3) . . ?
N1 Ru1 N6 172.1(3) . . ?
N5 Ru1 N6 78.3(3) . . ?
N1 Ru1 N7 94.3(2) . . ?
N5 Ru1 N7 82.0(2) . . ?
N6 Ru1 N7 81.9(3) . . ?
N1 Ru1 N2 78.9(2) . . ?
N5 Ru1 N2 170.4(2) . . ?
N6 Ru1 N2 108.1(2) . . ?
N7 Ru1 N2 91.7(2) . . ?
N1 Ru1 Cl1 88.87(17) . . ?
N5 Ru1 Cl1 95.33(18) . . ?
N6 Ru1 Cl1 94.70(19) . . ?
N7 Ru1 Cl1 176.00(19) . . ?
N2 Ru1 Cl1 91.27(17) . . ?
C5 N1 C1 117.7(7) . . ?
C5 N1 Ru1 125.6(6) . . ?
C1 N1 Ru1 116.7(5) . . ?
N1 C1 C2 122.3(7) . . ?
N1 C1 C6 113.5(7) . . ?
C2 C1 C6 124.3(7) . . ?
N4 Ru2 N8 95.7(3) . . ?
N4 Ru2 N9 173.7(3) . . ?
N8 Ru2 N9 79.2(3) . . ?
N4 Ru2 N3 79.0(2) . . ?
N8 Ru2 N3 173.1(3) . . ?
N9 Ru2 N3 105.7(2) . . ?
N4 Ru2 N10 95.0(3) . . ?
N8 Ru2 N10 82.6(2) . . ?
N9 Ru2 N10 80.6(3) . . ?
N3 Ru2 N10 93.3(2) . . ?
N4 Ru2 Cl2 88.66(18) . . ?
N8 Ru2 Cl2 94.28(19) . . ?
N9 Ru2 Cl2 95.50(19) . . ?
N3 Ru2 Cl2 90.11(17) . . ?
N10 Ru2 Cl2 175.40(18) . . ?
C6 N2 N3 108.3(6) . . ?
C6 N2 Ru1 111.6(5) . . ?
N3 N2 Ru1 138.5(5) . . ?
C3 C2 C1 118.6(8) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
N2 N3 C22 107.2(6) . . ?
N2 N3 Ru2 140.3(5) . . ?
C22 N3 Ru2 112.0(5) . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C27 N4 C23 118.5(7) . . ?
C27 N4 Ru2 125.0(6) . . ?
C23 N4 Ru2 116.4(5) . . ?
C5 C4 C3 118.4(8) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C8 N5 C12 118.5(7) . . ?
C8 N5 Ru1 126.7(5) . . ?
C12 N5 Ru1 114.0(5) . . ?
N1 C5 C4 123.3(8) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C14 N6 C18 117.9(7) . . ?
C14 N6 Ru1 123.7(5) . . ?
C18 N6 Ru1 112.8(5) . . ?
N2 C6 C7 110.3(7) . . ?
N2 C6 C1 118.6(7) . . ?
C7 C6 C1 131.1(7) . . ?
C13 N7 C19 112.0(6) . . ?
C13 N7 C20 107.8(6) . . ?
C19 N7 C20 108.7(6) . . ?
C13 N7 Ru1 106.8(4) . . ?
C19 N7 Ru1 105.8(5) . . ?
C20 N7 Ru1 115.8(5) . . ?
C22 C7 C6 104.4(7) . . ?
C22 C7 H7A 127.8 . . ?
C6 C7 H7A 127.8 . . ?
N5 C8 C9 122.7(8) . . ?
N5 C8 H8A 118.7 . . ?
C9 C8 H8A 118.7 . . ?
C29 N8 C33 118.3(7) . . ?
C29 N8 Ru2 114.1(5) . . ?
C33 N8 Ru2 126.5(6) . . ?
C39 N9 C35 117.5(7) . . ?
C39 N9 Ru2 124.3(5) . . ?
C35 N9 Ru2 114.1(5) . . ?
C10 C9 C8 118.5(8) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 119.3(8) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C28 N10 C40 109.3(6) . . ?
C28 N10 C34 111.2(6) . . ?
C40 N10 C34 108.7(6) . . ?
C28 N10 Ru2 107.9(5) . . ?
C40 N10 Ru2 115.2(5) . . ?
C34 N10 Ru2 104.5(4) . . ?
C12 C11 C10 119.1(8) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
N5 C12 C11 122.0(7) . . ?
N5 C12 C13 115.8(7) . . ?
C11 C12 C13 122.0(7) . . ?
C12 C13 N7 112.5(6) . . ?
C12 C13 H13A 109.1 . . ?
N7 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
N7 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N6 C14 C15 122.9(8) . . ?
N6 C14 H14A 118.5 . . ?
C15 C14 H14A 118.5 . . ?
C14 C15 C16 118.9(8) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C17 C16 C15 118.6(8) . . ?
C17 C16 H16A 120.7 . . ?
C15 C16 H16A 120.7 . . ?
C16 C17 C18 120.0(8) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
N6 C18 C17 121.6(8) . . ?
N6 C18 C19 114.1(7) . . ?
C17 C18 C19 124.3(7) . . ?
C18 C19 N7 109.8(6) . . ?
C18 C19 H19A 109.7 . . ?
N7 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
N7 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N7 C20 C21 115.5(7) . . ?
N7 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
N7 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C7 109.9(7) . . ?
N3 C22 C23 118.3(7) . . ?
C7 C22 C23 131.8(7) . . ?
N4 C23 C24 121.9(7) . . ?
N4 C23 C22 114.0(7) . . ?
C24 C23 C22 124.1(7) . . ?
C25 C24 C23 119.2(8) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C26 C25 C24 118.4(8) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
C27 C26 C25 120.9(8) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
N4 C27 C26 121.2(8) . . ?
N4 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
N10 C28 C29 113.6(7) . . ?
N10 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N10 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N8 C29 C30 121.6(8) . . ?
N8 C29 C28 116.3(7) . . ?
C30 C29 C28 122.0(8) . . ?
C31 C30 C29 119.8(9) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 119.0(8) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C31 C32 C33 118.4(8) . . ?
C31 C32 H32A 120.8 . . ?
C33 C32 H32A 120.8 . . ?
N8 C33 C32 122.7(8) . . ?
N8 C33 H33A 118.6 . . ?
C32 C33 H33A 118.6 . . ?
N10 C34 C35 108.3(6) . . ?
N10 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
N10 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
N9 C35 C36 122.3(8) . . ?
N9 C35 C34 113.3(7) . . ?
C36 C35 C34 124.4(7) . . ?
C35 C36 C37 120.3(8) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.9 . . ?
C38 C37 C36 117.5(8) . . ?
C38 C37 H37A 121.3 . . ?
C36 C37 H37A 121.3 . . ?
C39 C38 C37 120.0(8) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
N9 C39 C38 122.4(7) . . ?
N9 C39 H39A 118.8 . . ?
C38 C39 H39A 118.8 . . ?
N10 C40 C41 115.1(7) . . ?
N10 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
N10 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F5 P1 F4 90.3(3) . . ?
F5 P1 F6 90.8(4) . . ?
F4 P1 F6 89.9(3) . . ?
F5 P1 F3 89.5(4) . . ?
F4 P1 F3 179.2(4) . . ?
F6 P1 F3 90.9(3) . . ?
F5 P1 F2 179.3(4) . . ?
F4 P1 F2 89.5(4) . . ?
F6 P1 F2 89.9(3) . . ?
F3 P1 F2 90.6(4) . . ?
F5 P1 F1 89.3(3) . . ?
F4 P1 F1 90.5(3) . . ?
F6 P1 F1 179.6(4) . . ?
F3 P1 F1 88.7(3) . . ?
F2 P1 F1 90.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.051(6) . ?
Ru1 N5 2.065(7) . ?
Ru1 N6 2.071(6) . ?
Ru1 N7 2.113(6) . ?
Ru1 N2 2.116(6) . ?
Ru1 Cl1 2.4520(19) . ?
N1 C5 1.351(10) . ?
N1 C1 1.355(10) . ?
C1 C2 1.399(11) . ?
C1 C6 1.456(10) . ?
Ru2 N4 2.057(6) . ?
Ru2 N8 2.068(6) . ?
Ru2 N9 2.074(7) . ?
Ru2 N3 2.107(6) . ?
Ru2 N10 2.128(6) . ?
Ru2 Cl2 2.4248(19) . ?
N2 C6 1.349(9) . ?
N2 N3 1.353(8) . ?
C2 C3 1.383(11) . ?
C2 H2A 0.9300 . ?
N3 C22 1.372(10) . ?
C3 C4 1.387(12) . ?
C3 H3A 0.9300 . ?
N4 C27 1.358(10) . ?
N4 C23 1.363(10) . ?
C4 C5 1.382(11) . ?
C4 H4A 0.9300 . ?
N5 C8 1.343(10) . ?
N5 C12 1.351(10) . ?
C5 H5A 0.9300 . ?
N6 C14 1.346(10) . ?
N6 C18 1.360(10) . ?
C6 C7 1.381(10) . ?
N7 C13 1.492(10) . ?
N7 C19 1.502(9) . ?
N7 C20 1.514(10) . ?
C7 C22 1.380(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.391(12) . ?
C8 H8A 0.9300 . ?
N8 C29 1.344(11) . ?
N8 C33 1.348(10) . ?
N9 C39 1.349(10) . ?
N9 C35 1.358(10) . ?
C9 C10 1.374(13) . ?
C9 H9A 0.9300 . ?
C10 C11 1.397(12) . ?
C10 H10A 0.9300 . ?
N10 C28 1.489(10) . ?
N10 C40 1.501(10) . ?
N10 C34 1.503(10) . ?
C11 C12 1.378(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.490(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.389(12) . ?
C14 H14A 0.9300 . ?
C15 C16 1.392(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.374(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.396(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.490(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.529(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.444(11) . ?
C23 C24 1.390(11) . ?
C24 C25 1.388(12) . ?
C24 H24A 0.9300 . ?
C25 C26 1.379(13) . ?
C25 H25A 0.9300 . ?
C26 C27 1.377(12) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.507(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.387(12) . ?
C30 C31 1.376(13) . ?
C30 H30A 0.9300 . ?
C31 C32 1.383(14) . ?
C31 H31A 0.9300 . ?
C32 C33 1.389(12) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.510(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.361(11) . ?
C36 C37 1.385(12) . ?
C36 H36A 0.9300 . ?
C37 C38 1.384(12) . ?
C37 H37A 0.9300 . ?
C38 C39 1.369(12) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.540(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
P1 F5 1.588(6) . ?
P1 F4 1.593(6) . ?
P1 F6 1.595(6) . ?
P1 F3 1.596(6) . ?
P1 F2 1.597(6) . ?
P1 F1 1.609(6) . ?
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
N5 Ru1 N1 C5 -12.4(6) . . . . ?
N6 Ru1 N1 C5 -34(2) . . . . ?
N7 Ru1 N1 C5 -94.7(6) . . . . ?
N2 Ru1 N1 C5 174.4(6) . . . . ?
Cl1 Ru1 N1 C5 82.9(6) . . . . ?
N5 Ru1 N1 C1 169.9(5) . . . . ?
N6 Ru1 N1 C1 148.2(17) . . . . ?
N7 Ru1 N1 C1 87.6(5) . . . . ?
N2 Ru1 N1 C1 -3.4(5) . . . . ?
Cl1 Ru1 N1 C1 -94.9(5) . . . . ?
C5 N1 C1 C2 0.6(11) . . . . ?
Ru1 N1 C1 C2 178.5(6) . . . . ?
C5 N1 C1 C6 -178.8(6) . . . . ?
Ru1 N1 C1 C6 -0.8(8) . . . . ?
N1 Ru1 N2 C6 7.1(5) . . . . ?
N5 Ru1 N2 C6 -38.0(16) . . . . ?
N6 Ru1 N2 C6 -168.9(5) . . . . ?
N7 Ru1 N2 C6 -86.9(5) . . . . ?
Cl1 Ru1 N2 C6 95.7(5) . . . . ?
N1 Ru1 N2 N3 170.5(7) . . . . ?
N5 Ru1 N2 N3 125.4(13) . . . . ?
N6 Ru1 N2 N3 -5.6(8) . . . . ?
N7 Ru1 N2 N3 76.4(7) . . . . ?
Cl1 Ru1 N2 N3 -100.9(7) . . . . ?
N1 C1 C2 C3 -1.4(11) . . . . ?
C6 C1 C2 C3 177.9(7) . . . . ?
C6 N2 N3 C22 1.0(8) . . . . ?
Ru1 N2 N3 C22 -162.7(6) . . . . ?
C6 N2 N3 Ru2 -168.9(6) . . . . ?
Ru1 N2 N3 Ru2 27.4(12) . . . . ?
N4 Ru2 N3 N2 173.3(8) . . . . ?
N8 Ru2 N3 N2 132.4(19) . . . . ?
N9 Ru2 N3 N2 -2.3(8) . . . . ?
N10 Ru2 N3 N2 78.8(7) . . . . ?
Cl2 Ru2 N3 N2 -98.0(7) . . . . ?
N4 Ru2 N3 C22 3.7(5) . . . . ?
N8 Ru2 N3 C22 -37(2) . . . . ?
N9 Ru2 N3 C22 -172.0(5) . . . . ?
N10 Ru2 N3 C22 -90.8(5) . . . . ?
Cl2 Ru2 N3 C22 92.3(5) . . . . ?
C1 C2 C3 C4 1.8(11) . . . . ?
N8 Ru2 N4 C27 -7.0(6) . . . . ?
N9 Ru2 N4 C27 -44(2) . . . . ?
N3 Ru2 N4 C27 177.6(7) . . . . ?
N10 Ru2 N4 C27 -90.1(6) . . . . ?
Cl2 Ru2 N4 C27 87.2(6) . . . . ?
N8 Ru2 N4 C23 174.4(5) . . . . ?
N9 Ru2 N4 C23 137(2) . . . . ?
N3 Ru2 N4 C23 -1.0(5) . . . . ?
N10 Ru2 N4 C23 91.3(5) . . . . ?
Cl2 Ru2 N4 C23 -91.4(5) . . . . ?
C2 C3 C4 C5 -1.5(12) . . . . ?
N1 Ru1 N5 C8 100.6(7) . . . . ?
N6 Ru1 N5 C8 -82.4(7) . . . . ?
N7 Ru1 N5 C8 -165.7(7) . . . . ?
N2 Ru1 N5 C8 144.8(12) . . . . ?
Cl1 Ru1 N5 C8 11.3(6) . . . . ?
N1 Ru1 N5 C12 -89.8(5) . . . . ?
N6 Ru1 N5 C12 87.2(5) . . . . ?
N7 Ru1 N5 C12 3.9(5) . . . . ?
N2 Ru1 N5 C12 -45.6(16) . . . . ?
Cl1 Ru1 N5 C12 -179.1(5) . . . . ?
C1 N1 C5 C4 -0.3(11) . . . . ?
Ru1 N1 C5 C4 -178.0(6) . . . . ?
C3 C4 C5 N1 0.8(12) . . . . ?
N1 Ru1 N6 C14 92.9(19) . . . . ?
N5 Ru1 N6 C14 70.8(7) . . . . ?
N7 Ru1 N6 C14 154.3(7) . . . . ?
N2 Ru1 N6 C14 -116.6(6) . . . . ?
Cl1 Ru1 N6 C14 -23.7(6) . . . . ?
N1 Ru1 N6 C18 -60(2) . . . . ?
N5 Ru1 N6 C18 -82.4(5) . . . . ?
N7 Ru1 N6 C18 1.1(5) . . . . ?
N2 Ru1 N6 C18 90.2(6) . . . . ?
Cl1 Ru1 N6 C18 -176.9(5) . . . . ?
N3 N2 C6 C7 -0.5(8) . . . . ?
Ru1 N2 C6 C7 168.0(5) . . . . ?
N3 N2 C6 C1 -178.6(6) . . . . ?
Ru1 N2 C6 C1 -10.1(8) . . . . ?
N1 C1 C6 N2 7.6(10) . . . . ?
C2 C1 C6 N2 -171.7(7) . . . . ?
N1 C1 C6 C7 -170.0(8) . . . . ?
C2 C1 C6 C7 10.7(13) . . . . ?
N1 Ru1 N7 C13 74.5(5) . . . . ?
N5 Ru1 N7 C13 -19.2(5) . . . . ?
N6 Ru1 N7 C13 -98.5(5) . . . . ?
N2 Ru1 N7 C13 153.5(5) . . . . ?
Cl1 Ru1 N7 C13 -68(3) . . . . ?
N1 Ru1 N7 C19 -166.0(5) . . . . ?
N5 Ru1 N7 C19 100.3(5) . . . . ?
N6 Ru1 N7 C19 21.0(5) . . . . ?
N2 Ru1 N7 C19 -87.0(5) . . . . ?
Cl1 Ru1 N7 C19 52(3) . . . . ?
N1 Ru1 N7 C20 -45.5(5) . . . . ?
N5 Ru1 N7 C20 -139.2(5) . . . . ?
N6 Ru1 N7 C20 141.5(5) . . . . ?
N2 Ru1 N7 C20 33.5(5) . . . . ?
Cl1 Ru1 N7 C20 172(2) . . . . ?
N2 C6 C7 C22 -0.2(8) . . . . ?
C1 C6 C7 C22 177.6(8) . . . . ?
C12 N5 C8 C9 0.5(12) . . . . ?
Ru1 N5 C8 C9 169.7(6) . . . . ?
N4 Ru2 N8 C29 -98.3(6) . . . . ?
N9 Ru2 N8 C29 77.9(6) . . . . ?
N3 Ru2 N8 C29 -58(2) . . . . ?
N10 Ru2 N8 C29 -3.9(6) . . . . ?
Cl2 Ru2 N8 C29 172.7(6) . . . . ?
N4 Ru2 N8 C33 94.1(7) . . . . ?
N9 Ru2 N8 C33 -89.8(7) . . . . ?
N3 Ru2 N8 C33 134.3(19) . . . . ?
N10 Ru2 N8 C33 -171.6(7) . . . . ?
Cl2 Ru2 N8 C33 5.0(7) . . . . ?
N4 Ru2 N9 C39 104(2) . . . . ?
N8 Ru2 N9 C39 66.6(6) . . . . ?
N3 Ru2 N9 C39 -118.4(6) . . . . ?
N10 Ru2 N9 C39 150.8(6) . . . . ?
Cl2 Ru2 N9 C39 -26.7(6) . . . . ?
N4 Ru2 N9 C35 -52(2) . . . . ?
N8 Ru2 N9 C35 -89.8(6) . . . . ?
N3 Ru2 N9 C35 85.2(6) . . . . ?
N10 Ru2 N9 C35 -5.6(5) . . . . ?
Cl2 Ru2 N9 C35 176.8(5) . . . . ?
N5 C8 C9 C10 -0.6(13) . . . . ?
C8 C9 C10 C11 0.6(13) . . . . ?
N4 Ru2 N10 C28 85.0(5) . . . . ?
N8 Ru2 N10 C28 -10.2(5) . . . . ?
N9 Ru2 N10 C28 -90.4(5) . . . . ?
N3 Ru2 N10 C28 164.2(5) . . . . ?
Cl2 Ru2 N10 C28 -58(2) . . . . ?
N4 Ru2 N10 C40 -37.4(6) . . . . ?
N8 Ru2 N10 C40 -132.5(6) . . . . ?
N9 Ru2 N10 C40 147.2(6) . . . . ?
N3 Ru2 N10 C40 41.9(5) . . . . ?
Cl2 Ru2 N10 C40 179(100) . . . . ?
N4 Ru2 N10 C34 -156.6(5) . . . . ?
N8 Ru2 N10 C34 108.3(5) . . . . ?
N9 Ru2 N10 C34 28.0(5) . . . . ?
N3 Ru2 N10 C34 -77.3(5) . . . . ?
Cl2 Ru2 N10 C34 60(2) . . . . ?
C9 C10 C11 C12 -0.5(13) . . . . ?
C8 N5 C12 C11 -0.3(11) . . . . ?
Ru1 N5 C12 C11 -170.8(6) . . . . ?
C8 N5 C12 C13 -176.2(7) . . . . ?
Ru1 N5 C12 C13 13.3(8) . . . . ?
C10 C11 C12 N5 0.3(12) . . . . ?
C10 C11 C12 C13 175.9(8) . . . . ?
N5 C12 C13 N7 -30.9(9) . . . . ?
C11 C12 C13 N7 153.2(7) . . . . ?
C19 N7 C13 C12 -84.0(8) . . . . ?
C20 N7 C13 C12 156.4(6) . . . . ?
Ru1 N7 C13 C12 31.4(7) . . . . ?
C18 N6 C14 C15 1.0(12) . . . . ?
Ru1 N6 C14 C15 -151.0(7) . . . . ?
N6 C14 C15 C16 0.0(13) . . . . ?
C14 C15 C16 C17 -0.7(13) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C14 N6 C18 C17 -1.4(11) . . . . ?
Ru1 N6 C18 C17 153.5(6) . . . . ?
C14 N6 C18 C19 -179.2(7) . . . . ?
Ru1 N6 C18 C19 -24.4(8) . . . . ?
C16 C17 C18 N6 0.8(12) . . . . ?
C16 C17 C18 C19 178.4(8) . . . . ?
N6 C18 C19 N7 43.5(9) . . . . ?
C17 C18 C19 N7 -134.3(8) . . . . ?
C13 N7 C19 C18 77.1(8) . . . . ?
C20 N7 C19 C18 -163.9(6) . . . . ?
Ru1 N7 C19 C18 -38.9(7) . . . . ?
C13 N7 C20 C21 53.8(8) . . . . ?
C19 N7 C20 C21 -67.8(8) . . . . ?
Ru1 N7 C20 C21 173.3(5) . . . . ?
N2 N3 C22 C7 -1.2(8) . . . . ?
Ru2 N3 C22 C7 171.9(5) . . . . ?
N2 N3 C22 C23 -179.0(6) . . . . ?
Ru2 N3 C22 C23 -5.9(8) . . . . ?
C6 C7 C22 N3 0.9(8) . . . . ?
C6 C7 C22 C23 178.3(8) . . . . ?
C27 N4 C23 C24 1.3(11) . . . . ?
Ru2 N4 C23 C24 179.9(6) . . . . ?
C27 N4 C23 C22 179.6(7) . . . . ?
Ru2 N4 C23 C22 -1.7(8) . . . . ?
N3 C22 C23 N4 5.2(10) . . . . ?
C7 C22 C23 N4 -172.0(8) . . . . ?
N3 C22 C23 C24 -176.5(7) . . . . ?
C7 C22 C23 C24 6.3(13) . . . . ?
N4 C23 C24 C25 -0.6(12) . . . . ?
C22 C23 C24 C25 -178.8(7) . . . . ?
C23 C24 C25 C26 -0.1(12) . . . . ?
C24 C25 C26 C27 0.1(12) . . . . ?
C23 N4 C27 C26 -1.2(11) . . . . ?
Ru2 N4 C27 C26 -179.8(6) . . . . ?
C25 C26 C27 N4 0.5(13) . . . . ?
C40 N10 C28 C29 147.7(7) . . . . ?
C34 N10 C28 C29 -92.3(8) . . . . ?
Ru2 N10 C28 C29 21.8(8) . . . . ?
C33 N8 C29 C30 3.8(12) . . . . ?
Ru2 N8 C29 C30 -164.9(7) . . . . ?
C33 N8 C29 C28 -173.5(7) . . . . ?
Ru2 N8 C29 C28 17.8(9) . . . . ?
N10 C28 C29 N8 -27.3(11) . . . . ?
N10 C28 C29 C30 155.4(8) . . . . ?
N8 C29 C30 C31 -3.2(14) . . . . ?
C28 C29 C30 C31 174.0(9) . . . . ?
C29 C30 C31 C32 0.3(15) . . . . ?
C30 C31 C32 C33 1.7(15) . . . . ?
C29 N8 C33 C32 -1.7(12) . . . . ?
Ru2 N8 C33 C32 165.5(7) . . . . ?
C31 C32 C33 N8 -1.1(14) . . . . ?
C28 N10 C34 C35 70.9(8) . . . . ?
C40 N10 C34 C35 -168.7(6) . . . . ?
Ru2 N10 C34 C35 -45.2(7) . . . . ?
C39 N9 C35 C36 -0.2(11) . . . . ?
Ru2 N9 C35 C36 158.0(7) . . . . ?
C39 N9 C35 C34 -177.5(7) . . . . ?
Ru2 N9 C35 C34 -19.4(8) . . . . ?
N10 C34 C35 N9 44.4(9) . . . . ?
N10 C34 C35 C36 -132.9(8) . . . . ?
N9 C35 C36 C37 0.8(13) . . . . ?
C34 C35 C36 C37 177.8(8) . . . . ?
C35 C36 C37 C38 0.0(13) . . . . ?
C36 C37 C38 C39 -1.5(13) . . . . ?
C35 N9 C39 C38 -1.3(11) . . . . ?
Ru2 N9 C39 C38 -157.0(6) . . . . ?
C37 C38 C39 N9 2.2(12) . . . . ?
C28 N10 C40 C41 58.6(9) . . . . ?
C34 N10 C40 C41 -63.0(9) . . . . ?
Ru2 N10 C40 C41 -179.8(6) . . . . ?
