#------------------------------------------------------------------------------
#$Date: 2020-04-04 19:29:51 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/39/7703960.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_7703960
loop_
_publ_author_name
'Domínguez, Sofía E'
'Pieslinger, German E.'
'Sanchez-Merlinsky, Luciano'
'Baraldo, Luis M.'
_publ_section_title
;
 Does geometry matter? Effect of the ligand position in bimetallic
 ruthenium polypyridine siblings.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4125
_journal_page_last               4135
_journal_paper_doi               10.1039/d0dt00040j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C50 H45 F12 N11 O P2 Ru2 S'
_chemical_formula_weight         1340.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.636(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.480(8)
_cell_length_b                   17.680(5)
_cell_length_c                   22.610(4)
_cell_measurement_reflns_used    24129
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.998
_cell_measurement_theta_min      1.700
_cell_volume                     5383(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'MXCuBE (Gabadinho et al., 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82602
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            112992
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        29.710
_diffrn_reflns_theta_max         31.420
_diffrn_reflns_theta_min         1.700
_diffrn_source                   LNLS-MX2
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       rod
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9893
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0240P)²+34.2910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8792
_reflns_number_total             9893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00040j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703960
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
;
_exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max
from ABSORP.cbf, the absorption factors used by XDS.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6625(4) 0.1486(4) 0.2956(3) 0.0457(14) Uani 1 1 d . . . . .
C2 C 0.7419(3) 0.4968(3) 0.2485(2) 0.0276(10) Uani 1 1 d . . . . .
C3 C 0.4877(4) 0.3070(3) 0.2367(3) 0.0370(12) Uani 1 1 d . . . . .
H3 H 0.4838 0.2838 0.2734 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4020(4) 0.3172(3) 0.2024(3) 0.0449(14) Uani 1 1 d . . . . .
H4 H 0.3414 0.3020 0.2164 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4055(5) 0.3500(4) 0.1473(3) 0.0524(16) Uani 1 1 d . . . . .
H5 H 0.3479 0.3581 0.1239 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4979(5) 0.3705(3) 0.1277(3) 0.0486(15) Uani 1 1 d . . . . .
H6 H 0.5037 0.3912 0.0901 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5806(4) 0.3599(3) 0.1644(2) 0.0384(12) Uani 1 1 d . . . . .
H7 H 0.6419 0.3746 0.1510 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7634(4) 0.2422(3) 0.1664(3) 0.0426(13) Uani 1 1 d . . . . .
H8 H 0.7077 0.2132 0.1736 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8141(5) 0.2279(4) 0.1163(3) 0.0544(16) Uani 1 1 d . . . . .
H9 H 0.7921 0.1904 0.0900 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8977(5) 0.2696(4) 0.1051(3) 0.0550(17) Uani 1 1 d . . . . .
H10 H 0.9327 0.2608 0.0713 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9281(5) 0.3242(4) 0.1451(3) 0.0492(15) Uani 1 1 d . . . . .
H11 H 0.9847 0.3527 0.1391 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8735(4) 0.3362(3) 0.1944(2) 0.0382(12) Uani 1 1 d . . . . .
H12 H 0.8947 0.3735 0.2211 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8515(4) 0.3832(3) 0.3686(2) 0.0336(11) Uani 1 1 d . . . . .
H13 H 0.8078 0.4239 0.3680 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9352(4) 0.3861(3) 0.4059(2) 0.0366(12) Uani 1 1 d . . . . .
H14 H 0.9473 0.4283 0.4297 0.044 Uiso 1 1 calc R U . . .
C15 C 1.0007(4) 0.3265(3) 0.4078(3) 0.0427(13) Uani 1 1 d . . . . .
H15 H 1.0581 0.3277 0.4323 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9781(4) 0.2638(3) 0.3719(3) 0.0428(13) Uani 1 1 d . . . . .
H16 H 1.0197 0.2219 0.3729 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8941(4) 0.2646(3) 0.3350(3) 0.0369(12) Uani 1 1 d . . . . .
H17 H 0.8806 0.2230 0.3108 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5553(4) 0.4143(3) 0.3422(2) 0.0334(11) Uani 1 1 d . . . . .
H18 H 0.5488 0.4413 0.3069 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4997(4) 0.4364(3) 0.3890(2) 0.0365(12) Uani 1 1 d . . . . .
H19 H 0.4555 0.4766 0.3846 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5100(4) 0.3985(3) 0.4421(3) 0.0392(12) Uani 1 1 d . . . . .
H20 H 0.4741 0.4133 0.4743 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5753(4) 0.3379(3) 0.4465(2) 0.0381(12) Uani 1 1 d . . . . .
H21 H 0.5840 0.3113 0.4818 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6269(4) 0.3178(3) 0.3979(2) 0.0339(11) Uani 1 1 d . . . . .
H22 H 0.6696 0.2765 0.4011 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6227(5) 0.5706(4) 0.1342(3) 0.0492(15) Uani 1 1 d . . . . .
H23 H 0.6227 0.5217 0.1493 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5628(5) 0.5864(4) 0.0854(3) 0.0617(19) Uani 1 1 d . . . . .
H24 H 0.5222 0.5490 0.0684 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5628(5) 0.6573(4) 0.0619(3) 0.0584(18) Uani 1 1 d . . . . .
H25 H 0.5235 0.6686 0.0282 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6221(4) 0.7120(4) 0.0887(3) 0.0473(15) Uani 1 1 d . . . . .
H26 H 0.6227 0.7608 0.0734 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6811(4) 0.6937(3) 0.1390(2) 0.0363(12) Uani 1 1 d . . . . .
C28 C 0.7432(4) 0.7494(3) 0.1718(2) 0.0368(12) Uani 1 1 d . . . . .
C29 C 0.7508(5) 0.8242(3) 0.1562(3) 0.0504(15) Uani 1 1 d . . . . .
H29 H 0.7173 0.8420 0.1222 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8081(5) 0.8728(4) 0.1910(3) 0.0599(18) Uani 1 1 d . . . . .
H30 H 0.8128 0.9237 0.1811 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8587(4) 0.8446(3) 0.2411(3) 0.0516(16) Uani 1 1 d . . . . .
H31 H 0.8982 0.8761 0.2652 0.062 Uiso 1 1 calc R U . . .
C32 C 0.8492(4) 0.7695(3) 0.2541(3) 0.0377(12) Uani 1 1 d . . . . .
H32 H 0.8835 0.7510 0.2876 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5656(4) 0.6281(3) 0.2912(3) 0.0380(12) Uani 1 1 d . . . . .
H33 H 0.5387 0.6231 0.2528 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5024(4) 0.6360(3) 0.3367(3) 0.0467(14) Uani 1 1 d . . . . .
H34 H 0.4340 0.6344 0.3292 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5412(5) 0.6462(3) 0.3933(3) 0.0524(16) Uani 1 1 d . . . . .
H35 H 0.4993 0.6539 0.4243 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6430(5) 0.6450(3) 0.4038(3) 0.0439(14) Uani 1 1 d . . . . .
H36 H 0.6703 0.6517 0.4419 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7042(4) 0.6335(3) 0.3567(2) 0.0342(11) Uani 1 1 d . . . . .
C38 C 0.8126(4) 0.6221(3) 0.3630(2) 0.0334(11) Uani 1 1 d . . . . .
C39 C 0.8713(4) 0.6236(3) 0.4156(3) 0.0411(13) Uani 1 1 d . . . . .
H39 H 0.8438 0.6362 0.4513 0.049 Uiso 1 1 calc R U . . .
C40 C 0.9700(5) 0.6062(3) 0.4135(3) 0.0467(14) Uani 1 1 d . . . . .
H40 H 1.0095 0.6061 0.4483 0.056 Uiso 1 1 calc R U . . .
C41 C 1.0122(4) 0.5887(3) 0.3604(3) 0.0429(14) Uani 1 1 d . . . . .
H41 H 1.0794 0.5769 0.3593 0.051 Uiso 1 1 calc R U . . .
C42 C 0.9520(4) 0.5890(3) 0.3086(2) 0.0344(11) Uani 1 1 d . . . . .
C43 C 0.9815(4) 0.5732(3) 0.2482(3) 0.0357(12) Uani 1 1 d . . . . .
C44 C 1.0764(4) 0.5534(3) 0.2327(3) 0.0451(14) Uani 1 1 d . . . . .
H44 H 1.1277 0.5523 0.2616 0.054 Uiso 1 1 calc R U . . .
C45 C 1.0955(4) 0.5357(3) 0.1755(3) 0.0523(17) Uani 1 1 d . . . . .
H45 H 1.1591 0.5216 0.1657 0.063 Uiso 1 1 calc R U . . .
C46 C 1.0199(4) 0.5387(3) 0.1326(3) 0.0498(15) Uani 1 1 d . . . . .
H46 H 1.0312 0.5258 0.0936 0.060 Uiso 1 1 calc R U . . .
C47 C 0.9259(4) 0.5617(3) 0.1488(3) 0.0395(12) Uani 1 1 d . . . . .
H47 H 0.8753 0.5657 0.1196 0.047 Uiso 1 1 calc R U . . .
O1A O 0.6468(11) 0.3813(17) 0.0265(7) 0.152(9) Uani 0.5 1 d D U P A 1
C48A C 0.7968(14) 0.4411(9) 0.0429(8) 0.071(5) Uani 0.5 1 d D U P A 1
H48A H 0.8557 0.4488 0.0213 0.107 Uiso 0.5 1 calc R U P A 1
H48B H 0.7681 0.4892 0.0520 0.107 Uiso 0.5 1 calc R U P A 1
H48C H 0.8136 0.4145 0.0790 0.107 Uiso 0.5 1 calc R U P A 1
C49A C 0.7246(13) 0.3963(15) 0.0065(8) 0.070(6) Uani 0.5 1 d D U P A 1
C50A C 0.7480(19) 0.3877(14) -0.0550(7) 0.120(9) Uani 0.5 1 d D U P A 1
H50A H 0.8152 0.4035 -0.0601 0.180 Uiso 0.5 1 calc R U P A 1
H50B H 0.7407 0.3356 -0.0664 0.180 Uiso 0.5 1 calc R U P A 1
H50C H 0.7037 0.4183 -0.0793 0.180 Uiso 0.5 1 calc R U P A 1
O1B O 0.6584(9) 0.3263(6) 0.0130(6) 0.059(3) Uani 0.5 1 d D U P B 2
C48B C 0.726(3) 0.4419(12) 0.0025(19) 0.209(19) Uani 0.5 1 d D U P B 2
H48D H 0.7861 0.4634 -0.0110 0.314 Uiso 0.5 1 calc R U P B 2
H48E H 0.6704 0.4608 -0.0214 0.314 Uiso 0.5 1 calc R U P B 2
H48F H 0.7181 0.4557 0.0431 0.314 Uiso 0.5 1 calc R U P B 2
C49B C 0.7299(16) 0.3581(11) -0.0027(11) 0.076(7) Uani 0.5 1 d D U P B 2
C50B C 0.8064(10) 0.3254(10) -0.0379(6) 0.061(4) Uani 0.5 1 d D U P B 2
H50D H 0.8564 0.3627 -0.0446 0.092 Uiso 0.5 1 calc R U P B 2
H50E H 0.8361 0.2831 -0.0172 0.092 Uiso 0.5 1 calc R U P B 2
H50F H 0.7774 0.3086 -0.0752 0.092 Uiso 0.5 1 calc R U P B 2
F1 F 0.7560(4) 0.7201(4) 0.9731(3) 0.118(2) Uani 1 1 d . . . . .
F2 F 0.8335(4) 0.6455(4) 1.0409(2) 0.115(2) Uani 1 1 d . . . . .
F3 F 0.7588(5) 0.6000(4) 0.9601(3) 0.156(3) Uani 1 1 d . . . . .
F4 F 0.9268(4) 0.5995(3) 0.9723(3) 0.113(2) Uani 1 1 d . . . . .
F5 F 0.8489(4) 0.6774(4) 0.9054(2) 0.109(2) Uani 1 1 d . . . . .
F6 F 0.9250(4) 0.7201(3) 0.9849(2) 0.1023(17) Uani 1 1 d . . . . .
F7 F 0.6470(2) 0.46230(18) 0.53783(14) 0.0443(8) Uani 1 1 d . . . . .
F8 F 0.7944(3) 0.40465(17) 0.52433(15) 0.0464(8) Uani 1 1 d . . . . .
F9 F 0.7400(2) 0.49660(16) 0.46128(13) 0.0383(7) Uani 1 1 d . . . . .
F10 F 0.8708(2) 0.51785(19) 0.52612(15) 0.0477(8) Uani 1 1 d . . . . .
F11 F 0.7241(2) 0.57637(17) 0.53834(14) 0.0435(8) Uani 1 1 d . . . . .
F12 F 0.7762(2) 0.48381(19) 0.60199(14) 0.0475(8) Uani 1 1 d . . . . .
N1 N 0.6778(3) 0.2097(2) 0.29136(19) 0.0322(9) Uani 1 1 d . . . . .
N2 N 0.6187(3) 0.3552(2) 0.34572(19) 0.0317(9) Uani 1 1 d . . . . .
N3 N 0.5778(3) 0.3294(2) 0.21890(19) 0.0333(9) Uani 1 1 d . . . . .
N4 N 0.7913(3) 0.2967(2) 0.2055(2) 0.0337(9) Uani 1 1 d . . . . .
N5 N 0.8303(3) 0.3237(2) 0.33277(19) 0.0311(9) Uani 1 1 d . . . . .
N6 N 0.7278(3) 0.4332(2) 0.25805(18) 0.0277(9) Uani 1 1 d . . . . .
N7 N 0.6654(3) 0.6275(2) 0.30003(19) 0.0327(9) Uani 1 1 d . . . . .
N8 N 0.8539(3) 0.6056(2) 0.31135(19) 0.0295(9) Uani 1 1 d . . . . .
N9 N 0.7931(3) 0.7205(2) 0.22118(19) 0.0304(9) Uani 1 1 d . . . . .
N10 N 0.6820(3) 0.6225(2) 0.1618(2) 0.0357(10) Uani 1 1 d . . . . .
N11 N 0.9059(3) 0.5782(2) 0.2048(2) 0.0330(9) Uani 1 1 d . . . . .
P1 P 0.84082(11) 0.65856(9) 0.97351(7) 0.0431(3) Uani 1 1 d . . . . .
P2 P 0.75853(10) 0.49014(8) 0.53129(6) 0.0343(3) Uani 1 1 d . . . . .
Ru1 Ru 0.77034(3) 0.60628(2) 0.23845(2) 0.02751(11) Uani 1 1 d . . . . .
Ru2 Ru 0.70398(3) 0.32403(2) 0.27555(2) 0.02848(11) Uani 1 1 d . . . . .
S1 S 0.64023(13) 0.05714(10) 0.29962(12) 0.0795(7) 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 0.0047 0.0023 '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'
F F 0.0241 0.0143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0089 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1310 0.1285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.8579 1.1016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1578 0.1677 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0153 0.0085 '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 C1 S1 178.2(6) . . ?
N6 C2 Ru1 175.7(4) . . ?
N3 C3 C4 122.4(5) . . ?
N3 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 117.8(6) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N3 C7 C6 123.5(5) . . ?
N3 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
N4 C8 C9 122.5(6) . . ?
N4 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 118.5(6) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 119.1(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N4 C12 C11 123.1(5) . . ?
N4 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N5 C13 C14 122.7(5) . . ?
N5 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 117.8(5) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N5 C17 C16 122.3(5) . . ?
N5 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N2 C18 C19 122.6(5) . . ?
N2 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 118.4(5) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N2 C22 C21 123.1(5) . . ?
N2 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
N10 C23 C24 123.3(6) . . ?
N10 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.0(6) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N10 C27 C26 121.1(5) . . ?
N10 C27 C28 115.7(5) . . ?
C26 C27 C28 123.2(5) . . ?
C29 C28 N9 121.7(5) . . ?
C29 C28 C27 124.2(5) . . ?
N9 C28 C27 114.1(4) . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 118.9(6) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 118.5(6) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
N9 C32 C31 124.1(5) . . ?
N9 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
N7 C33 C34 122.6(6) . . ?
N7 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 119.3(6) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N7 C37 C36 121.0(5) . . ?
N7 C37 C38 114.5(5) . . ?
C36 C37 C38 124.5(5) . . ?
N8 C38 C39 120.1(5) . . ?
N8 C38 C37 113.1(4) . . ?
C39 C38 C37 126.7(5) . . ?
C40 C39 C38 118.6(6) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 121.2(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 118.7(5) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
N8 C42 C41 119.5(5) . . ?
N8 C42 C43 113.0(4) . . ?
C41 C42 C43 127.5(5) . . ?
C44 C43 N11 119.7(5) . . ?
C44 C43 C42 125.2(5) . . ?
N11 C43 C42 115.2(4) . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.6(5) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 118.5(6) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
N11 C47 C46 122.5(6) . . ?
N11 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C49A C48A H48A 109.5 . . ?
C49A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C49A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O1A C49A C50A 125.2(19) . . ?
O1A C49A C48A 119(2) . . ?
C50A C49A C48A 115.1(15) . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49B C48B H48D 109.5 . . ?
C49B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C49B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O1B C49B C50B 125.7(18) . . ?
O1B C49B C48B 115(2) . . ?
C50B C49B C48B 118(2) . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C1 N1 Ru2 175.0(5) . . ?
C18 N2 C22 117.1(4) . . ?
C18 N2 Ru2 122.1(4) . . ?
C22 N2 Ru2 120.8(3) . . ?
C7 N3 C3 116.8(5) . . ?
C7 N3 Ru2 121.6(3) . . ?
C3 N3 Ru2 121.5(4) . . ?
C12 N4 C8 117.0(5) . . ?
C12 N4 Ru2 121.7(4) . . ?
C8 N4 Ru2 121.1(4) . . ?
C13 N5 C17 117.6(4) . . ?
C13 N5 Ru2 120.8(3) . . ?
C17 N5 Ru2 121.6(3) . . ?
C2 N6 Ru2 179.3(4) . . ?
C33 N7 C37 118.2(5) . . ?
C33 N7 Ru1 127.6(4) . . ?
C37 N7 Ru1 113.7(3) . . ?
C38 N8 C42 121.9(4) . . ?
C38 N8 Ru1 119.0(3) . . ?
C42 N8 Ru1 119.1(4) . . ?
C32 N9 C28 116.7(4) . . ?
C32 N9 Ru1 127.0(3) . . ?
C28 N9 Ru1 116.2(3) . . ?
C23 N10 C27 117.4(5) . . ?
C23 N10 Ru1 126.5(4) . . ?
C27 N10 Ru1 116.0(4) . . ?
C47 N11 C43 118.9(5) . . ?
C47 N11 Ru1 128.2(4) . . ?
C43 N11 Ru1 112.8(3) . . ?
F3 P1 F2 90.9(4) . . ?
F3 P1 F4 94.2(4) . . ?
F2 P1 F4 89.9(3) . . ?
F3 P1 F1 87.1(4) . . ?
F2 P1 F1 91.7(3) . . ?
F4 P1 F1 177.9(3) . . ?
F3 P1 F6 177.9(3) . . ?
F2 P1 F6 91.2(3) . . ?
F4 P1 F6 86.3(3) . . ?
F1 P1 F6 92.3(4) . . ?
F3 P1 F5 91.8(4) . . ?
F2 P1 F5 176.4(4) . . ?
F4 P1 F5 92.2(3) . . ?
F1 P1 F5 86.1(3) . . ?
F6 P1 F5 86.1(3) . . ?
F9 P2 F8 90.25(17) . . ?
F9 P2 F7 90.52(18) . . ?
F8 P2 F7 90.47(19) . . ?
F9 P2 F10 90.62(18) . . ?
F8 P2 F10 89.47(19) . . ?
F7 P2 F10 178.9(2) . . ?
F9 P2 F11 89.88(17) . . ?
F8 P2 F11 179.2(2) . . ?
F7 P2 F11 90.35(18) . . ?
F10 P2 F11 89.71(19) . . ?
F9 P2 F12 179.5(2) . . ?
F8 P2 F12 90.03(18) . . ?
F7 P2 F12 89.05(18) . . ?
F10 P2 F12 89.81(19) . . ?
F11 P2 F12 89.86(18) . . ?
N8 Ru1 C2 90.23(18) . . ?
N8 Ru1 N7 79.53(17) . . ?
C2 Ru1 N7 87.57(18) . . ?
N8 Ru1 N11 79.87(17) . . ?
C2 Ru1 N11 89.25(17) . . ?
N7 Ru1 N11 159.15(17) . . ?
N8 Ru1 N10 172.41(16) . . ?
C2 Ru1 N10 97.13(18) . . ?
N7 Ru1 N10 98.83(17) . . ?
N11 Ru1 N10 102.01(17) . . ?
N8 Ru1 N9 94.59(16) . . ?
C2 Ru1 N9 175.18(18) . . ?
N7 Ru1 N9 93.54(16) . . ?
N11 Ru1 N9 91.34(16) . . ?
N10 Ru1 N9 78.06(17) . . ?
N6 Ru2 N4 88.38(16) . . ?
N6 Ru2 N2 89.71(16) . . ?
N4 Ru2 N2 178.00(16) . . ?
N6 Ru2 N1 178.42(17) . . ?
N4 Ru2 N1 90.67(16) . . ?
N2 Ru2 N1 91.25(16) . . ?
N6 Ru2 N3 88.20(16) . . ?
N4 Ru2 N3 90.98(17) . . ?
N2 Ru2 N3 89.57(17) . . ?
N1 Ru2 N3 90.55(16) . . ?
N6 Ru2 N5 89.51(16) . . ?
N4 Ru2 N5 89.84(17) . . ?
N2 Ru2 N5 89.54(17) . . ?
N1 Ru2 N5 91.75(16) . . ?
N3 Ru2 N5 177.55(16) . . ?
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
C1 N1 1.106(7) . ?
C1 S1 1.648(6) . ?
C2 N6 1.163(6) . ?
C2 Ru1 1.988(5) . ?
C3 N3 1.355(7) . ?
C3 C4 1.373(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(8) . ?
C6 H6 0.9300 . ?
C7 N3 1.347(7) . ?
C7 H7 0.9300 . ?
C8 N4 1.351(7) . ?
C8 C9 1.372(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(8) . ?
C11 H11 0.9300 . ?
C12 N4 1.344(7) . ?
C12 H12 0.9300 . ?
C13 N5 1.350(6) . ?
C13 C14 1.379(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(8) . ?
C16 H16 0.9300 . ?
C17 N5 1.352(6) . ?
C17 H17 0.9300 . ?
C18 N2 1.351(6) . ?
C18 C19 1.380(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9300 . ?
C22 N2 1.353(7) . ?
C22 H22 0.9300 . ?
C23 N10 1.350(7) . ?
C23 C24 1.366(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(8) . ?
C26 H26 0.9300 . ?
C27 N10 1.360(7) . ?
C27 C28 1.470(8) . ?
C28 C29 1.374(8) . ?
C28 N9 1.375(6) . ?
C29 C30 1.378(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.367(7) . ?
C31 H31 0.9300 . ?
C32 N9 1.350(7) . ?
C32 H32 0.9300 . ?
C33 N7 1.351(7) . ?
C33 C34 1.372(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(8) . ?
C36 H36 0.9300 . ?
C37 N7 1.366(7) . ?
C37 C38 1.476(7) . ?
C38 N8 1.348(7) . ?
C38 C39 1.398(7) . ?
C39 C40 1.369(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(8) . ?
C41 H41 0.9300 . ?
C42 N8 1.359(6) . ?
C42 C43 1.466(8) . ?
C43 C44 1.386(7) . ?
C43 N11 1.385(7) . ?
C44 C45 1.366(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.396(8) . ?
C46 H46 0.9300 . ?
C47 N11 1.339(7) . ?
C47 H47 0.9300 . ?
O1A C49A 1.190(16) . ?
C48A C49A 1.48(2) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C49A C50A 1.45(2) . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
O1B C49B 1.184(17) . ?
C48B C49B 1.49(2) . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49B C50B 1.452(19) . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
F1 P1 1.578(5) . ?
F2 P1 1.549(4) . ?
F3 P1 1.535(5) . ?
F4 P1 1.562(5) . ?
F5 P1 1.583(5) . ?
F6 P1 1.585(5) . ?
F7 P2 1.595(3) . ?
F8 P2 1.597(3) . ?
F9 P2 1.595(3) . ?
F10 P2 1.600(3) . ?
F11 P2 1.604(3) . ?
F12 P2 1.609(3) . ?
N1 Ru2 2.085(4) . ?
N2 Ru2 2.076(4) . ?
N3 Ru2 2.084(4) . ?
N4 Ru2 2.072(4) . ?
N5 Ru2 2.091(4) . ?
N6 Ru2 1.999(4) . ?
N7 Ru1 2.064(4) . ?
N8 Ru1 1.953(4) . ?
N9 Ru1 2.083(4) . ?
N10 Ru1 2.078(4) . ?
N11 Ru1 2.072(4) . ?
