#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/38/4513821.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_4513821
loop_
_publ_author_name
'Moore, Cameron M.'
'Bark, Byongjoo'
'Szymczak, Nathaniel K.'
_publ_section_title
;
 Simple Ligand Modifications with Pendent OH Groups Dramatically Impact
 the Activity and Selectivity of Ruthenium Catalysts for Transfer
 Hydrogenation: The Importance of Alkali Metals
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              1981
_journal_paper_doi               10.1021/acscatal.6b00229
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C66 H50 N6 O5 P2 Ru2, 0.5(C6 H6)'
_chemical_formula_sum            'C69 H53 N6 O5 P2 Ru2'
_chemical_formula_weight         1310.25
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 118.199(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.209(2)
_cell_length_b                   13.4891(3)
_cell_length_c                   24.3071(4)
_cell_measurement_reflns_used    82967
_cell_measurement_temperature    85
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.60
_cell_volume                     11041.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            151045
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    5.474
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5336
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         10133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0855P)²+20.7341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                9305
_reflns_number_total             10133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b00229_si_002.cif
_cod_data_source_block           c2c
_cod_depositor_comments
;Adding full bibliography for 4513817--4513821.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        11041.2(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4513821
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
Ru1 Ru 0.155473(7) 0.179795(18) 0.201765(11) 0.02102(10) Uani 1 1 d .
Ru2 Ru 0.097094(7) 0.26866(2) 0.051018(11) 0.02272(10) Uani 1 1 d .
P1 P 0.16776(2) 0.27443(6) 0.28626(4) 0.02216(19) Uani 1 1 d .
P2 P 0.12794(3) 0.27586(6) -0.00894(4) 0.0239(2) Uani 1 1 d .
O1 O 0.22439(7) 0.27329(17) 0.17400(11) 0.0253(5) Uani 1 1 d .
O2 O 0.06656(7) 0.27876(18) 0.10702(11) 0.0253(5) Uani 1 1 d .
O3 O 0.13882(8) 0.47784(19) 0.11643(11) 0.0302(5) Uani 1 1 d .
O4 O 0.14688(7) 0.07074(18) 0.13174(10) 0.0250(5) Uani 1 1 d .
O5 O 0.15187(7) 0.29326(19) 0.13641(10) 0.0232(5) Uani 1 1 d .
N1 N 0.16132(8) 0.0595(2) 0.24932(13) 0.0242(6) Uani 1 1 d .
N2 N 0.21442(8) 0.1492(2) 0.22909(13) 0.0232(6) Uani 1 1 d .
N3 N 0.09630(8) 0.1570(2) 0.18084(13) 0.0241(6) Uani 1 1 d .
N4 N 0.04432(9) 0.2576(2) -0.02046(14) 0.0285(6) Uani 1 1 d .
N5 N 0.08250(9) 0.4178(2) 0.03482(14) 0.0271(6) Uani 1 1 d .
N6 N 0.08931(9) 0.1140(2) 0.04583(13) 0.0255(6) Uani 1 1 d .
C4 C 0.21990(10) 0.2996(3) 0.34245(17) 0.0274(7) Uani 1 1 d .
C13 C 0.19690(10) 0.0127(3) 0.27472(16) 0.0251(7) Uani 1 1 d .
C14 C 0.12845(10) 0.0174(3) 0.24729(15) 0.0250(7) Uani 1 1 d .
C17 C 0.12030(11) 0.4360(3) 0.22007(17) 0.0307(8) Uani 1 1 d .
H17A H 0.1094 0.3933 0.1860 0.037 Uiso 1 1 calc R
C18 C 0.23811(10) 0.1972(3) 0.21021(16) 0.0252(7) Uani 1 1 d .
C19 C 0.11448(10) 0.0444(3) 0.08531(16) 0.0253(7) Uani 1 1 d .
C20 C 0.02328(11) 0.1145(3) 0.17420(18) 0.0331(8) Uani 1 1 d .
H20A H -0.0008 0.1026 0.1737 0.040 Uiso 1 1 calc R
C21 C 0.06357(10) 0.2111(3) 0.14151(15) 0.0246(7) Uani 1 1 d .
C23 C 0.10519(11) 0.4952(3) 0.07039(17) 0.0299(8) Uani 1 1 d .
C24 C 0.20094(11) -0.0792(3) 0.30254(17) 0.0293(7) Uani 1 1 d .
H24A H 0.2252 -0.1120 0.3206 0.035 Uiso 1 1 calc R
C25 C 0.09200(10) 0.0769(3) 0.21157(15) 0.0241(7) Uani 1 1 d .
C26 C 0.10419(12) -0.0571(3) 0.07279(18) 0.0323(8) Uani 1 1 d .
H26A H 0.1218 -0.1054 0.0982 0.039 Uiso 1 1 calc R
C27 C 0.02800(11) 0.1676(3) -0.04021(17) 0.0308(8) Uani 1 1 d .
C28 C 0.13147(11) -0.0740(3) 0.27479(16) 0.0271(7) Uani 1 1 d .
H28A H 0.1093 -0.1034 0.2744 0.032 Uiso 1 1 calc R
C30 C 0.22768(10) 0.0656(3) 0.26542(16) 0.0269(7) Uani 1 1 d .
C31 C 0.04554(11) 0.4335(3) -0.01473(17) 0.0329(8) Uani 1 1 d .
C32 C 0.04694(12) 0.1785(3) -0.21238(18) 0.0371(9) Uani 1 1 d .
H32A H 0.0309 0.1560 -0.2528 0.044 Uiso 1 1 calc R
C33 C 0.19033(10) 0.1407(3) 0.05828(16) 0.0272(7) Uani 1 1 d .
H33A H 0.1807 0.1367 0.0869 0.033 Uiso 1 1 calc R
C34 C 0.16800(11) -0.1213(3) 0.30295(17) 0.0286(7) Uani 1 1 d .
H34A H 0.1704 -0.1822 0.3224 0.034 Uiso 1 1 calc R
C35 C 0.02714(11) 0.1921(3) 0.14101(17) 0.0316(8) Uani 1 1 d .
H35A H 0.0054 0.2328 0.1179 0.038 Uiso 1 1 calc R
C37 C 0.06853(12) -0.0851(3) 0.02347(19) 0.0378(9) Uani 1 1 d .
H37A H 0.0620 -0.1519 0.0158 0.045 Uiso 1 1 calc R
C39 C 0.29144(11) 0.0839(3) 0.27160(18) 0.0317(8) Uani 1 1 d .
H39A H 0.3177 0.0635 0.2872 0.038 Uiso 1 1 calc R
C41 C 0.02440(11) 0.3429(3) -0.04671(17) 0.0315(8) Uani 1 1 d .
C42 C 0.04234(12) -0.0129(3) -0.01486(19) 0.0371(9) Uani 1 1 d .
H42A H 0.0180 -0.0305 -0.0481 0.045 Uiso 1 1 calc R
C44 C 0.05335(11) 0.0850(3) -0.00234(17) 0.0320(8) Uani 1 1 d .
C45 C 0.22490(11) 0.0898(3) 0.06936(18) 0.0323(8) Uani 1 1 d .
H45A H 0.2384 0.0525 0.1056 0.039 Uiso 1 1 calc R
C46 C 0.27462(12) 0.3255(3) 0.44569(18) 0.0335(8) Uani 1 1 d .
H46A H 0.2848 0.3236 0.4888 0.040 Uiso 1 1 calc R
C47 C 0.14946(11) 0.3987(3) -0.00578(17) 0.0297(8) Uani 1 1 d .
C49 C 0.14736(11) 0.2172(3) 0.33359(16) 0.0266(7) Uani 1 1 d .
C50 C 0.24377(11) 0.3357(3) 0.31750(18) 0.0298(8) Uani 1 1 d .
H50A H 0.2333 0.3407 0.2744 0.036 Uiso 1 1 calc R
C51 C 0.27775(11) 0.1635(3) 0.23243(18) 0.0309(8) Uani 1 1 d .
H51A H 0.2945 0.1958 0.2202 0.037 Uiso 1 1 calc R
C53 C 0.21893(11) 0.1495(3) -0.02783(17) 0.0314(8) Uani 1 1 d .
H53A H 0.2283 0.1518 -0.0569 0.038 Uiso 1 1 calc R
C56 C 0.23918(11) 0.0946(3) 0.02678(18) 0.0339(8) Uani 1 1 d .
H56A H 0.2623 0.0611 0.0346 0.041 Uiso 1 1 calc R
C57 C 0.26604(10) 0.0331(3) 0.28827(17) 0.0295(7) Uani 1 1 d .
H57A H 0.2750 -0.0218 0.3144 0.035 Uiso 1 1 calc R
C58 C 0.17045(10) 0.1970(3) 0.00465(17) 0.0273(7) Uani 1 1 d .
C61 C 0.05628(13) 0.2778(3) -0.20209(19) 0.0395(10) Uani 1 1 d .
H61A H 0.0463 0.3222 -0.2353 0.047 Uiso 1 1 calc R
C63 C 0.23551(11) 0.2961(3) 0.40670(17) 0.0311(8) Uani 1 1 d .
H63A H 0.2198 0.2741 0.4241 0.037 Uiso 1 1 calc R
C67 C 0.09559(11) 0.2452(3) -0.09115(17) 0.0276(7) Uani 1 1 d .
C72 C 0.05602(10) 0.0533(3) 0.20873(16) 0.0279(7) Uani 1 1 d .
H72A H 0.0536 -0.0021 0.2294 0.034 Uiso 1 1 calc R
C73 C 0.16593(11) 0.1364(3) 0.37347(15) 0.0292(8) Uani 1 1 d .
H73A H 0.1901 0.1133 0.3783 0.035 Uiso 1 1 calc R
C74 C 0.29817(11) 0.3576(3) 0.42016(19) 0.0360(9) Uani 1 1 d .
H74A H 0.3245 0.3749 0.4462 0.043 Uiso 1 1 calc R
C75 C 0.14845(12) 0.0904(3) 0.40591(17) 0.0350(8) Uani 1 1 d .
H75A H 0.1611 0.0374 0.4324 0.042 Uiso 1 1 calc R
C76 C 0.18499(11) 0.2003(3) -0.03868(17) 0.0305(8) Uani 1 1 d .
H76A H 0.1716 0.2372 -0.0751 0.037 Uiso 1 1 calc R
C77 C 0.09306(12) 0.2009(3) 0.3581(2) 0.0369(9) Uani 1 1 d .
H77A H 0.0684 0.2221 0.3524 0.044 Uiso 1 1 calc R
C80 C 0.11043(11) 0.2469(3) 0.32584(17) 0.0314(8) Uani 1 1 d .
H80A H 0.0971 0.2985 0.2985 0.038 Uiso 1 1 calc R
C83 C 0.08069(13) 0.3110(3) -0.14160(19) 0.0388(9) Uani 1 1 d .
H83A H 0.0872 0.3779 -0.1346 0.047 Uiso 1 1 calc R
C84 C 0.28276(11) 0.3640(3) 0.35591(18) 0.0343(8) Uani 1 1 d .
H84A H 0.2984 0.3870 0.3388 0.041 Uiso 1 1 calc R
C86 C 0.11236(13) 0.1237(3) 0.39873(18) 0.0369(9) Uani 1 1 d .
H86A H 0.1010 0.0942 0.4212 0.044 Uiso 1 1 calc R
C101 C 0.14831(10) 0.4011(3) 0.27749(17) 0.0273(7) Uani 1 1 d .
C102 C 0.16328(11) 0.4656(3) 0.32906(17) 0.0321(8) Uani 1 1 d .
H10B H 0.1819 0.4428 0.3681 0.039 Uiso 1 1 calc R
C103 C 0.15032(12) 0.5634(3) 0.3219(2) 0.0382(9) Uani 1 1 d .
H10A H 0.1598 0.6053 0.3563 0.046 Uiso 1 1 calc R
C104 C 0.18406(15) 0.5853(3) 0.0118(2) 0.0498(12) Uani 1 1 d .
H10H H 0.1958 0.6475 0.0169 0.060 Uiso 1 1 calc R
C105 C 0.20663(14) 0.5061(3) 0.0446(2) 0.0428(10) Uani 1 1 d .
H10G H 0.2334 0.5147 0.0726 0.051 Uiso 1 1 calc R
C106 C 0.14440(15) 0.5741(3) -0.0286(2) 0.0463(11) Uani 1 1 d .
H10F H 0.1293 0.6284 -0.0505 0.056 Uiso 1 1 calc R
C107 C 0.06119(11) 0.1118(3) -0.16324(17) 0.0347(8) Uani 1 1 d .
H10E H 0.0545 0.0450 -0.1704 0.042 Uiso 1 1 calc R
C108 C -0.02966(12) 0.2459(4) -0.1209(2) 0.0441(10) Uani 1 1 d .
H10D H -0.0545 0.2418 -0.1559 0.053 Uiso 1 1 calc R
C109 C 0.05251(13) 0.6078(3) 0.00355(19) 0.0406(10) Uani 1 1 d .
H10C H 0.0425 0.6718 -0.0070 0.049 Uiso 1 1 calc R
C110 C 0.08934(13) 0.5930(3) 0.05326(19) 0.0372(9) Uani 1 1 d .
H11I H 0.1042 0.6471 0.0761 0.045 Uiso 1 1 calc R
C111 C 0.12684(13) 0.4814(3) -0.03664(19) 0.0377(9) Uani 1 1 d .
H11H H 0.0997 0.4744 -0.0629 0.045 Uiso 1 1 calc R
C112 C -0.01276(11) 0.3374(4) -0.09866(18) 0.0383(9) Uani 1 1 d .
H11G H -0.0262 0.3950 -0.1183 0.046 Uiso 1 1 calc R
C113 C 0.02981(12) 0.5276(3) -0.03138(18) 0.0384(9) Uani 1 1 d .
H11F H 0.0047 0.5373 -0.0650 0.046 Uiso 1 1 calc R
C114 C 0.10829(11) 0.5346(3) 0.21283(18) 0.0329(8) Uani 1 1 d .
H11E H 0.0900 0.5580 0.1737 0.040 Uiso 1 1 calc R
C115 C 0.12343(12) 0.5984(3) 0.26368(19) 0.0355(8) Uani 1 1 d .
H11D H 0.1155 0.6645 0.2586 0.043 Uiso 1 1 calc R
C116 C 0.18950(12) 0.4126(3) 0.03583(18) 0.0352(8) Uani 1 1 d .
H11C H 0.2049 0.3588 0.0580 0.042 Uiso 1 1 calc R
C117 C -0.00981(11) 0.1604(4) -0.09152(17) 0.0374(9) Uani 1 1 d .
H11B H -0.0215 0.0987 -0.1057 0.045 Uiso 1 1 calc R
C118 C 0.08530(11) 0.1455(3) -0.10365(17) 0.0301(8) Uani 1 1 d .
H11A H 0.0950 0.1005 -0.0708 0.036 Uiso 1 1 calc R
C200 C 0.04057(13) 0.4487(3) 0.2771(2) 0.0461(10) Uani 1 1 d .
H20B H 0.0681 0.4522 0.2958 0.069 Uiso 1 1 calc R
C201 C 0.01870(14) 0.4455(4) 0.2134(2) 0.0513(11) Uani 1 1 d .
H20E H 0.0313 0.4425 0.1887 0.062 Uiso 1 1 calc R
C202 C -0.02187(14) 0.4468(4) 0.1864(2) 0.0565(13) Uani 1 1 d .
H20F H -0.0369 0.4463 0.1432 0.085 Uiso 1 1 calc R
H5A H 0.1491(12) 0.356(4) 0.1360(19) 0.028(11) Uiso 1 1 d .
H5B H 0.182(2) 0.279(6) 0.142(4) 0.12(3) Uiso 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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_3
N1 Ru1 N2 80.83(11) .
N1 Ru1 N3 80.16(11) .
N2 Ru1 N3 159.59(12) .
N1 Ru1 O4 80.29(10) .
N2 Ru1 O4 81.58(10) .
N3 Ru1 O4 87.94(10) .
N1 Ru1 O5 167.79(11) .
N2 Ru1 O5 93.37(10) .
N3 Ru1 O5 103.83(10) .
O4 Ru1 O5 88.27(9) .
N1 Ru1 P1 90.86(8) .
N2 Ru1 P1 95.36(8) .
N3 Ru1 P1 92.31(8) .
O4 Ru1 P1 170.98(7) .
O5 Ru1 P1 100.41(7) .
N4 Ru2 N5 80.39(13) .
N4 Ru2 N6 79.22(13) .
N5 Ru2 N6 158.88(12) .
N4 Ru2 O5 172.04(11) .
N5 Ru2 O5 94.86(11) .
N6 Ru2 O5 104.75(11) .
N4 Ru2 O2 85.86(11) .
N5 Ru2 O2 83.25(10) .
N6 Ru2 O2 89.84(10) .
O5 Ru2 O2 87.24(9) .
N4 Ru2 P2 93.63(9) .
N5 Ru2 P2 90.64(8) .
N6 Ru2 P2 96.07(8) .
O5 Ru2 P2 92.81(7) .
O2 Ru2 P2 173.88(7) .
C101 P1 C49 101.29(16) .
C101 P1 C4 98.73(16) .
C49 P1 C4 104.12(17) .
C101 P1 Ru1 121.26(12) .
C49 P1 Ru1 111.25(11) .
C4 P1 Ru1 117.66(12) .
C67 P2 C47 107.89(17) .
C67 P2 C58 98.58(16) .
C47 P2 C58 100.05(17) .
C67 P2 Ru2 113.81(12) .
C47 P2 Ru2 111.73(12) .
C58 P2 Ru2 122.93(12) .
C21 O2 Ru2 127.2(2) .
C19 O4 Ru1 127.9(2) .
Ru1 O5 Ru2 107.01(10) .
C13 N1 C14 122.3(3) .
C13 N1 Ru1 118.0(2) .
C14 N1 Ru1 118.9(2) .
C18 N2 C30 120.5(3) .
C18 N2 Ru1 126.6(2) .
C30 N2 Ru1 112.7(2) .
C25 N3 C21 119.7(3) .
C25 N3 Ru1 112.2(2) .
C21 N3 Ru1 128.0(2) .
C27 N4 C41 122.2(3) .
C27 N4 Ru2 119.8(3) .
C41 N4 Ru2 117.8(3) .
C23 N5 C31 121.2(3) .
C23 N5 Ru2 125.8(2) .
C31 N5 Ru2 112.9(3) .
C19 N6 C44 119.5(3) .
C19 N6 Ru2 127.5(2) .
C44 N6 Ru2 112.9(3) .
C63 C4 C50 118.6(3) .
C63 C4 P1 124.8(3) .
C50 C4 P1 116.2(3) .
N1 C13 C24 119.7(3) .
N1 C13 C30 113.8(3) .
C24 C13 C30 126.3(3) .
N1 C14 C28 119.4(3) .
N1 C14 C25 113.1(3) .
C28 C14 C25 127.4(3) .
C101 C17 C114 120.4(4) .
O1 C18 N2 119.3(3) .
O1 C18 C51 122.0(3) .
N2 C18 C51 118.7(3) .
O4 C19 N6 120.0(3) .
O4 C19 C26 121.1(3) .
N6 C19 C26 118.9(3) .
C35 C20 C72 119.3(3) .
O2 C21 N3 120.1(3) .
O2 C21 C35 121.1(3) .
N3 C21 C35 118.8(3) .
O3 C23 N5 119.5(3) .
O3 C23 C110 122.8(4) .
N5 C23 C110 117.7(3) .
C34 C24 C13 118.6(3) .
N3 C25 C72 121.9(3) .
N3 C25 C14 115.2(3) .
C72 C25 C14 122.9(3) .
C37 C26 C19 120.8(4) .
N4 C27 C117 119.4(4) .
N4 C27 C44 113.6(3) .
C117 C27 C44 126.9(4) .
C14 C28 C34 119.0(3) .
C57 C30 N2 121.5(3) .
C57 C30 C13 123.9(3) .
N2 C30 C13 114.6(3) .
N5 C31 C113 121.6(4) .
N5 C31 C41 114.6(3) .
C113 C31 C41 123.8(3) .
C61 C32 C107 120.8(4) .
C58 C33 C45 119.9(3) .
C24 C34 C28 121.0(3) .
C20 C35 C21 120.9(4) .
C26 C37 C42 119.6(4) .
C51 C39 C57 119.9(3) .
N4 C41 C112 119.1(4) .
N4 C41 C31 114.2(3) .
C112 C41 C31 126.7(4) .
C44 C42 C37 118.4(4) .
N6 C44 C42 122.6(4) .
N6 C44 C27 114.4(3) .
C42 C44 C27 123.0(3) .
C56 C45 C33 120.3(3) .
C74 C46 C63 119.9(4) .
C116 C47 C111 118.2(4) .
C116 C47 P2 118.0(3) .
C111 C47 P2 123.3(3) .
C80 C49 C73 117.7(3) .
C80 C49 P1 119.8(3) .
C73 C49 P1 122.1(3) .
C84 C50 C4 121.1(4) .
C39 C51 C18 120.4(3) .
C76 C53 C56 119.8(3) .
C45 C56 C53 120.1(4) .
C30 C57 C39 118.9(3) .
C33 C58 C76 119.2(3) .
C33 C58 P2 122.2(3) .
C76 C58 P2 118.4(3) .
C32 C61 C83 119.4(4) .
C4 C63 C46 120.6(4) .
C118 C67 C83 117.7(3) .
C118 C67 P2 115.5(3) .
C83 C67 P2 126.8(3) .
C25 C72 C20 118.8(3) .
C75 C73 C49 120.9(4) .
C46 C74 C84 120.3(4) .
C86 C75 C73 120.0(4) .
C53 C76 C58 120.7(3) .
C86 C77 C80 120.2(4) .
C77 C80 C49 121.3(4) .
C61 C83 C67 121.0(4) .
C50 C84 C74 119.4(4) .
C75 C86 C77 119.9(4) .
C17 C101 C102 119.0(3) .
C17 C101 P1 120.9(3) .
C102 C101 P1 120.1(3) .
C103 C102 C101 120.3(4) .
C115 C103 C102 120.1(4) .
C105 C104 C106 120.6(4) .
C104 C105 C116 119.9(4) .
C104 C106 C111 119.9(4) .
C118 C107 C32 119.2(4) .
C112 C108 C117 120.2(4) .
C110 C109 C113 120.6(4) .
C109 C110 C23 120.6(4) .
C106 C111 C47 120.6(4) .
C108 C112 C41 119.6(4) .
C31 C113 C109 118.4(4) .
C115 C114 C17 120.4(4) .
C103 C115 C114 119.7(4) .
C105 C116 C47 120.6(4) .
C108 C117 C27 119.2(4) .
C107 C118 C67 121.9(4) .
C201 C200 C202 120.2(4) 2
C202 C201 C200 119.3(5) .
C201 C202 C200 120.5(5) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 1.943(3) .
Ru1 N2 2.067(3) .
Ru1 N3 2.093(3) .
Ru1 O4 2.154(2) .
Ru1 O5 2.163(2) .
Ru1 P1 2.2709(8) .
Ru2 N4 1.948(3) .
Ru2 N5 2.075(3) .
Ru2 N6 2.103(3) .
Ru2 O5 2.166(2) .
Ru2 O2 2.175(2) .
Ru2 P2 2.2684(9) .
P1 C101 1.835(4) .
P1 C49 1.837(4) .
P1 C4 1.838(4) .
P2 C67 1.832(4) .
P2 C47 1.836(4) .
P2 C58 1.836(4) .
O1 C18 1.290(4) .
O2 C21 1.281(4) .
O3 C23 1.265(5) .
O4 C19 1.270(4) .
N1 C13 1.355(5) .
N1 C14 1.357(4) .
N2 C18 1.357(4) .
N2 C30 1.373(5) .
N3 C25 1.366(4) .
N3 C21 1.371(4) .
N4 C27 1.345(5) .
N4 C41 1.361(5) .
N5 C23 1.371(5) .
N5 C31 1.372(5) .
N6 C19 1.362(5) .
N6 C44 1.375(5) .
C4 C63 1.384(5) .
C4 C50 1.400(5) .
C13 C24 1.385(5) .
C13 C30 1.482(5) .
C14 C28 1.382(5) .
C14 C25 1.482(5) .
C17 C101 1.379(5) .
C17 C114 1.392(5) .
C18 C51 1.421(5) .
C19 C26 1.417(5) .
C20 C35 1.372(6) .
C20 C72 1.399(5) .
C21 C35 1.410(5) .
C23 C110 1.430(5) .
C24 C34 1.385(5) .
C25 C72 1.380(5) .
C26 C37 1.376(6) .
C27 C117 1.396(5) .
C27 C44 1.478(6) .
C28 C34 1.386(5) .
C30 C57 1.371(5) .
C31 C113 1.380(6) .
C31 C41 1.469(6) .
C32 C61 1.378(6) .
C32 C107 1.385(6) .
C33 C58 1.385(5) .
C33 C45 1.397(5) .
C37 C42 1.392(6) .
C39 C51 1.365(5) .
C39 C57 1.395(5) .
C41 C112 1.386(5) .
C42 C44 1.377(6) .
C45 C56 1.381(5) .
C46 C74 1.381(6) .
C46 C63 1.397(5) .
C47 C116 1.391(5) .
C47 C111 1.392(6) .
C49 C80 1.391(5) .
C49 C73 1.407(5) .
C50 C84 1.386(5) .
C53 C76 1.378(5) .
C53 C56 1.392(5) .
C58 C76 1.405(5) .
C61 C83 1.392(6) .
C67 C118 1.394(5) .
C67 C83 1.398(6) .
C73 C75 1.397(5) .
C74 C84 1.387(6) .
C75 C86 1.380(6) .
C77 C86 1.384(6) .
C77 C80 1.390(5) .
C101 C102 1.407(5) .
C102 C103 1.391(6) .
C103 C115 1.381(6) .
C104 C105 1.369(7) .
C104 C106 1.370(7) .
C105 C116 1.390(6) .
C106 C111 1.388(6) .
C107 C118 1.376(5) .
C108 C112 1.379(7) .
C108 C117 1.380(7) .
C109 C110 1.369(6) .
C109 C113 1.395(6) .
C114 C115 1.388(6) .
C200 C201 1.370(7) .
C200 C202 1.376(7) 2
C201 C202 1.368(6) .
C202 C200 1.376(7) 2
