#------------------------------------------------------------------------------
#$Date: 2025-08-20 15:37:07 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301831 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/61/4086198.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_4086198
loop_
_publ_author_name
'Zhang, Jing'
'Zhang, Ming-Xing'
'Sun, Chao-Fang'
'Xu, Meng'
'Hartl, František'
'Yin, Jun'
'Yu, Guang-Ao'
'Rao, Li'
'Liu, Sheng Hua'
_publ_section_title
;
 Diruthenium Complexes with Bridging Diethynyl Polyaromatic Ligands:
 Synthesis, Spectroelectrochemistry, and Theoretical Calculations
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3967
_journal_paper_doi               10.1021/acs.organomet.5b00276
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C93 H90 O P4 Ru2'
_chemical_formula_weight         1549.67
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.380(3)
_cell_length_b                   25.380(3)
_cell_length_c                   11.8756(13)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.27
_cell_volume                     7649.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49646
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_correction_T_min  0.8498
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0503
_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)+(0.0591P)²+14.1647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                5427
_reflns_number_total             7259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00276_si_002.cif
_cod_data_source_block           e:\130527c\work\mo_130527c_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4086197--4086198.cif.
;
_cod_original_cell_volume        7649.8(15)
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               4086198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
'x-1/2, y-1/2, -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
C1 C 0.57125(19) 0.66507(19) 0.0018(4) 0.0551(12) Uani 1 1 d . . .
H1A H 0.6089 0.6660 -0.0124 0.066 Uiso 1 1 calc R . .
H1B H 0.5649 0.6424 0.0661 0.066 Uiso 1 1 calc R . .
C2 C 0.54247(18) 0.6439(2) -0.1010(4) 0.0584(12) Uani 1 1 d . . .
H2A H 0.5454 0.6058 -0.1028 0.070 Uiso 1 1 calc R . .
H2B H 0.5588 0.6577 -0.1688 0.070 Uiso 1 1 calc R . .
C3 C 0.5868(2) 0.7698(2) -0.0696(5) 0.0672(14) Uani 1 1 d . . .
C4 C 0.6416(3) 0.7706(3) -0.0606(7) 0.099(2) Uani 1 1 d . . .
H4 H 0.6586 0.7543 -0.0005 0.118 Uiso 1 1 calc R . .
C5 C 0.6708(3) 0.7969(3) -0.1453(9) 0.122(3) Uani 1 1 d . . .
H5 H 0.7074 0.7981 -0.1393 0.146 Uiso 1 1 calc R . .
C6 C 0.6476(4) 0.8200(3) -0.2337(9) 0.132(4) Uani 1 1 d . . .
H6 H 0.6678 0.8364 -0.2888 0.159 Uiso 1 1 calc R . .
C7 C 0.5940(4) 0.8193(3) -0.2421(7) 0.110(3) Uani 1 1 d . . .
H7 H 0.5778 0.8353 -0.3034 0.131 Uiso 1 1 calc R . .
C8 C 0.5631(3) 0.7947(2) -0.1593(5) 0.0795(18) Uani 1 1 d . . .
H8 H 0.5265 0.7952 -0.1651 0.095 Uiso 1 1 calc R . .
C9 C 0.5772(2) 0.7514(3) 0.1652(5) 0.0745(16) Uani 1 1 d . . .
C10 C 0.5887(3) 0.8039(3) 0.1863(7) 0.109(3) Uani 1 1 d . . .
H10 H 0.5844 0.8288 0.1296 0.131 Uiso 1 1 calc R . .
C11 C 0.6065(4) 0.8195(5) 0.2915(10) 0.143(4) Uani 1 1 d . . .
H11 H 0.6140 0.8548 0.3045 0.172 Uiso 1 1 calc R . .
C12 C 0.6131(4) 0.7839(6) 0.3762(9) 0.162(6) Uani 1 1 d . . .
H12 H 0.6255 0.7951 0.4459 0.195 Uiso 1 1 calc R . .
C13 C 0.6019(3) 0.7324(5) 0.3592(7) 0.136(4) Uani 1 1 d . . .
H13 H 0.6064 0.7080 0.4168 0.164 Uiso 1 1 calc R . .
C14 C 0.5832(3) 0.7164(3) 0.2531(6) 0.096(2) Uani 1 1 d . . .
H14 H 0.5747 0.6811 0.2419 0.115 Uiso 1 1 calc R . .
C15 C 0.45607(19) 0.67522(18) -0.2474(4) 0.0531(11) Uani 1 1 d . . .
C16 C 0.4882(2) 0.7060(2) -0.3146(4) 0.0659(14) Uani 1 1 d . . .
H16 H 0.5201 0.7179 -0.2859 0.079 Uiso 1 1 calc R . .
C17 C 0.4743(3) 0.7194(2) -0.4228(5) 0.0812(18) Uani 1 1 d . . .
H17 H 0.4970 0.7395 -0.4668 0.097 Uiso 1 1 calc R . .
C18 C 0.4271(4) 0.7032(3) -0.4657(5) 0.097(2) Uani 1 1 d . . .
H18 H 0.4171 0.7129 -0.5381 0.117 Uiso 1 1 calc R . .
C19 C 0.3950(3) 0.6730(3) -0.4023(5) 0.103(2) Uani 1 1 d . . .
H19 H 0.3630 0.6615 -0.4316 0.124 Uiso 1 1 calc R . .
C20 C 0.4093(2) 0.6589(2) -0.2940(5) 0.0805(18) Uani 1 1 d . . .
H20 H 0.3867 0.6379 -0.2517 0.097 Uiso 1 1 calc R . .
C21 C 0.43762(19) 0.59989(18) -0.0737(4) 0.0509(11) Uani 1 1 d . . .
C22 C 0.3966(2) 0.5971(2) 0.0026(4) 0.0575(12) Uani 1 1 d . . .
H22 H 0.3857 0.6274 0.0402 0.069 Uiso 1 1 calc R . .
C23 C 0.3715(2) 0.5494(3) 0.0234(4) 0.0725(16) Uani 1 1 d . . .
H23 H 0.3436 0.5480 0.0739 0.087 Uiso 1 1 calc R . .
C24 C 0.3878(3) 0.5048(2) -0.0299(6) 0.0815(18) Uani 1 1 d . . .
H24 H 0.3722 0.4727 -0.0127 0.098 Uiso 1 1 calc R . .
C25 C 0.4267(3) 0.5070(2) -0.1078(7) 0.096(2) Uani 1 1 d . . .
H25 H 0.4366 0.4767 -0.1466 0.115 Uiso 1 1 calc R . .
C26 C 0.4518(2) 0.5546(2) -0.1298(5) 0.0801(18) Uani 1 1 d . . .
H26 H 0.4786 0.5558 -0.1831 0.096 Uiso 1 1 calc R . .
C27 C 0.4131(2) 0.79750(19) -0.0512(4) 0.0600(13) Uani 1 1 d . . .
C28 C 0.3761(2) 0.7579(2) -0.0170(5) 0.0639(14) Uani 1 1 d . . .
C29 C 0.3802(2) 0.7517(2) 0.1007(5) 0.0604(13) Uani 1 1 d . . .
C30 C 0.4198(2) 0.78631(18) 0.1418(4) 0.0590(13) Uani 1 1 d . . .
C31 C 0.4394(2) 0.81547(17) 0.0467(4) 0.0569(12) Uani 1 1 d . . .
C32 C 0.4162(3) 0.8226(3) -0.1665(5) 0.0859(19) Uani 1 1 d . . .
H32A H 0.3902 0.8499 -0.1724 0.129 Uiso 1 1 calc R . .
H32B H 0.4098 0.7964 -0.2232 0.129 Uiso 1 1 calc R . .
H32C H 0.4507 0.8374 -0.1772 0.129 Uiso 1 1 calc R . .
C33 C 0.3353(3) 0.7338(3) -0.0926(7) 0.100(2) Uani 1 1 d . . .
H33A H 0.3280 0.6985 -0.0684 0.150 Uiso 1 1 calc R . .
H33B H 0.3481 0.7333 -0.1686 0.150 Uiso 1 1 calc R . .
H33C H 0.3035 0.7543 -0.0892 0.150 Uiso 1 1 calc R . .
C34 C 0.3455(3) 0.7183(3) 0.1755(6) 0.096(2) Uani 1 1 d . . .
H34A H 0.3670 0.6992 0.2279 0.143 Uiso 1 1 calc R . .
H34B H 0.3259 0.6940 0.1301 0.143 Uiso 1 1 calc R . .
H34C H 0.3215 0.7406 0.2160 0.143 Uiso 1 1 calc R . .
C35 C 0.4350(3) 0.7942(2) 0.2632(4) 0.0824(19) Uani 1 1 d . . .
H35A H 0.4047 0.8051 0.3055 0.124 Uiso 1 1 calc R . .
H35B H 0.4618 0.8208 0.2681 0.124 Uiso 1 1 calc R . .
H35C H 0.4482 0.7617 0.2933 0.124 Uiso 1 1 calc R . .
C36 C 0.4751(3) 0.8624(2) 0.0551(6) 0.0837(19) Uani 1 1 d . . .
H36A H 0.4971 0.8641 -0.0106 0.126 Uiso 1 1 calc R . .
H36B H 0.4967 0.8593 0.1210 0.126 Uiso 1 1 calc R . .
H36C H 0.4542 0.8939 0.0601 0.126 Uiso 1 1 calc R . .
C37 C 0.46918(17) 0.67459(16) 0.1453(4) 0.0446(10) Uani 1 1 d . . .
C38 C 0.47505(19) 0.64198(18) 0.2171(4) 0.0531(11) Uani 1 1 d . . .
C39 C 0.48312(18) 0.60085(17) 0.2989(4) 0.0486(11) Uani 1 1 d . . .
C40 C 0.46270(17) 0.55114(17) 0.2802(4) 0.0471(10) Uani 1 1 d . . .
H40 H 0.4445 0.5446 0.2136 0.057 Uiso 1 1 calc R . .
C41 C 0.46857(16) 0.51050(16) 0.3582(3) 0.0406(9) Uani 1 1 d . . .
C42 C 0.49694(15) 0.52016(16) 0.4590(3) 0.0383(9) Uani 1 1 d . . .
C43 C 0.51946(18) 0.57063(17) 0.4777(4) 0.0451(10) Uani 1 1 d . . .
C44 C 0.5117(2) 0.60980(17) 0.3974(4) 0.0537(12) Uani 1 1 d . . .
H44 H 0.5260 0.6430 0.4099 0.064 Uiso 1 1 calc R . .
C45 C 0.54841(19) 0.57902(18) 0.5802(4) 0.0531(11) Uani 1 1 d . . .
H45 H 0.5636 0.6118 0.5933 0.064 Uiso 1 1 calc R . .
C46 C 0.55412(18) 0.54071(18) 0.6580(4) 0.0509(11) Uani 1 1 d . . .
H46 H 0.5731 0.5476 0.7233 0.061 Uiso 1 1 calc R . .
P1 P 0.54684(5) 0.73208(5) 0.03152(11) 0.0523(3) Uani 1 1 d . . .
P2 P 0.47157(5) 0.66302(4) -0.09807(10) 0.0445(3) Uani 1 1 d . . .
Ru1 Ru 0.458275(14) 0.729568(13) 0.02627(3) 0.04183(13) Uani 1 1 d . . .
C47 C 0.7405(16) 0.7173(10) 0.293(2) 0.176(10) Uani 0.50 1 d P A -1
H47A H 0.7040 0.7086 0.3021 0.263 Uiso 0.50 1 calc PR A -1
H47B H 0.7613 0.6858 0.2960 0.263 Uiso 0.50 1 calc PR A -1
H47C H 0.7454 0.7340 0.2208 0.263 Uiso 0.50 1 calc PR A -1
O1 O 0.757(8) 0.753(9) 0.3807(18) 0.18(3) Uani 0.50 1 d P A -1
H1 H 0.7308 0.7619 0.4171 0.263 Uiso 0.50 1 calc PR A -1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 P1 108.6(3) . .
C2 C1 H1A 110.0 . .
P1 C1 H1A 110.0 . .
C2 C1 H1B 110.0 . .
P1 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
C1 C2 P2 110.9(3) . .
C1 C2 H2A 109.5 . .
P2 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
P2 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C8 C3 C4 119.2(6) . .
C8 C3 P1 120.2(4) . .
C4 C3 P1 120.5(5) . .
C3 C4 C5 118.3(8) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C6 C5 C4 122.2(8) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C5 C6 C7 119.4(7) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C6 C7 C8 120.8(8) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C3 C8 C7 120.1(7) . .
C3 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C14 C9 C10 117.3(7) . .
C14 C9 P1 122.1(5) . .
C10 C9 P1 120.1(6) . .
C11 C10 C9 120.3(9) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 C10 121.1(10) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C13 C12 C11 120.3(10) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 118.9(10) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C9 C14 C13 122.0(8) . .
C9 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C20 C15 C16 116.5(5) . .
C20 C15 P2 121.4(4) . .
C16 C15 P2 121.7(4) . .
C17 C16 C15 121.9(6) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C18 C17 C16 119.8(6) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C19 C18 C17 119.7(6) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 120.4(6) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C15 C20 C19 121.6(5) . .
C15 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C26 C21 C22 118.2(5) . .
C26 C21 P2 121.9(4) . .
C22 C21 P2 119.9(4) . .
C21 C22 C23 120.4(5) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C24 C23 C22 120.2(5) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 120.3(5) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 119.9(6) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C21 C26 C25 121.0(5) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C31 C27 C28 107.6(4) . .
C31 C27 C32 125.6(5) . .
C28 C27 C32 125.9(5) . .
C31 C27 Ru1 70.9(3) . .
C28 C27 Ru1 71.5(3) . .
C32 C27 Ru1 131.4(4) . .
C29 C28 C27 108.1(5) . .
C29 C28 C33 126.8(6) . .
C27 C28 C33 124.6(5) . .
C29 C28 Ru1 70.9(3) . .
C27 C28 Ru1 71.6(3) . .
C33 C28 Ru1 130.0(4) . .
C28 C29 C30 108.9(4) . .
C28 C29 C34 127.0(6) . .
C30 C29 C34 123.9(5) . .
C28 C29 Ru1 72.7(3) . .
C30 C29 Ru1 70.4(3) . .
C34 C29 Ru1 127.4(4) . .
C29 C30 C31 107.1(5) . .
C29 C30 C35 126.3(5) . .
C31 C30 C35 126.4(5) . .
C29 C30 Ru1 72.4(3) . .
C31 C30 Ru1 72.3(3) . .
C35 C30 Ru1 124.4(4) . .
C27 C31 C30 108.3(5) . .
C27 C31 C36 126.5(5) . .
C30 C31 C36 124.5(5) . .
C27 C31 Ru1 72.5(3) . .
C30 C31 Ru1 70.1(2) . .
C36 C31 Ru1 130.6(4) . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 Ru1 179.1(4) . .
C37 C38 C39 176.9(5) . .
C40 C39 C44 118.6(4) . .
C40 C39 C38 120.0(4) . .
C44 C39 C38 121.4(4) . .
C39 C40 C41 121.9(4) . .
C39 C40 H40 119.1 . .
C41 C40 H40 119.1 . .
C40 C41 C42 119.2(4) . .
C40 C41 C46 122.5(4) . 5_666
C42 C41 C46 118.3(4) . 5_666
C41 C42 C43 119.5(4) . .
C41 C42 C42 120.6(5) . 5_666
C43 C42 C42 119.9(5) . 5_666
C44 C43 C42 118.7(4) . .
C44 C43 C45 123.1(4) . .
C42 C43 C45 118.2(4) . .
C43 C44 C39 122.1(4) . .
C43 C44 H44 118.9 . .
C39 C44 H44 118.9 . .
C46 C45 C43 121.9(4) . .
C46 C45 H45 119.1 . .
C43 C45 H45 119.1 . .
C45 C46 C41 121.2(4) . 5_666
C45 C46 H46 119.4 . .
C41 C46 H46 119.4 5_666 .
C9 P1 C3 101.3(3) . .
C9 P1 C1 105.7(3) . .
C3 P1 C1 99.8(2) . .
C9 P1 Ru1 116.88(18) . .
C3 P1 Ru1 123.2(2) . .
C1 P1 Ru1 107.71(17) . .
C21 P2 C15 101.4(2) . .
C21 P2 C2 103.2(2) . .
C15 P2 C2 103.4(2) . .
C21 P2 Ru1 118.42(16) . .
C15 P2 Ru1 118.00(16) . .
C2 P2 Ru1 110.49(16) . .
C37 Ru1 C30 94.41(17) . .
C37 Ru1 C29 91.08(17) . .
C30 Ru1 C29 37.2(2) . .
C37 Ru1 C31 128.97(17) . .
C30 Ru1 C31 37.63(17) . .
C29 Ru1 C31 61.68(19) . .
C37 Ru1 P1 82.08(13) . .
C30 Ru1 P1 113.89(16) . .
C29 Ru1 P1 149.92(16) . .
C31 Ru1 P1 100.49(14) . .
C37 Ru1 C28 120.51(19) . .
C30 Ru1 C28 61.8(2) . .
C29 Ru1 C28 36.45(19) . .
C31 Ru1 C28 61.3(2) . .
P1 Ru1 C28 156.55(15) . .
C37 Ru1 C27 152.30(18) . .
C30 Ru1 C27 62.19(18) . .
C29 Ru1 C27 61.41(17) . .
C31 Ru1 C27 36.61(18) . .
P1 Ru1 C27 119.71(14) . .
C28 Ru1 C27 36.90(19) . .
C37 Ru1 P2 85.41(13) . .
C30 Ru1 P2 162.24(16) . .
C29 Ru1 P2 125.09(16) . .
C31 Ru1 P2 145.59(13) . .
P1 Ru1 P2 83.72(4) . .
C28 Ru1 P2 103.04(15) . .
C27 Ru1 P2 112.19(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.521(7) .
C1 P1 1.844(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 P2 1.864(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.377(8) .
C3 C4 1.397(9) .
C3 P1 1.839(5) .
C4 C5 1.417(10) .
C4 H4 0.9300 .
C5 C6 1.340(13) .
C5 H5 0.9300 .
C6 C7 1.363(12) .
C6 H6 0.9300 .
C7 C8 1.406(8) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C14 1.379(9) .
C9 C10 1.388(9) .
C9 P1 1.831(6) .
C10 C11 1.386(12) .
C10 H10 0.9300 .
C11 C12 1.362(15) .
C11 H11 0.9300 .
C12 C13 1.354(15) .
C12 H12 0.9300 .
C13 C14 1.406(10) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.374(7) .
C15 C16 1.383(6) .
C15 P2 1.843(5) .
C16 C17 1.375(8) .
C16 H16 0.9300 .
C17 C18 1.366(10) .
C17 H17 0.9300 .
C18 C19 1.348(9) .
C18 H18 0.9300 .
C19 C20 1.383(8) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.376(7) .
C21 C22 1.383(7) .
C21 P2 1.842(4) .
C22 C23 1.390(7) .
C22 H22 0.9300 .
C23 C24 1.362(9) .
C23 H23 0.9300 .
C24 C25 1.354(9) .
C24 H24 0.9300 .
C25 C26 1.390(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C31 1.417(7) .
C27 C28 1.434(8) .
C27 C32 1.513(7) .
C27 Ru1 2.266(4) .
C28 C29 1.410(8) .
C28 C33 1.502(8) .
C28 Ru1 2.265(5) .
C29 C30 1.421(8) .
C29 C34 1.511(7) .
C29 Ru1 2.242(5) .
C30 C31 1.439(6) .
C30 C35 1.506(8) .
C30 Ru1 2.216(5) .
C31 C36 1.499(7) .
C31 Ru1 2.245(4) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.198(6) .
C37 Ru1 2.005(4) .
C38 C39 1.441(6) .
C39 C40 1.382(6) .
C39 C44 1.395(7) .
C40 C41 1.395(6) .
C40 H40 0.9300 .
C41 C42 1.418(6) .
C41 C46 1.435(6) 5_666
C42 C43 1.420(6) .
C42 C42 1.422(8) 5_666
C43 C44 1.391(6) .
C43 C45 1.438(6) .
C44 H44 0.9300 .
C45 C46 1.349(6) .
C45 H45 0.9300 .
C46 C41 1.435(6) 5_666
C46 H46 0.9300 .
P1 Ru1 2.2495(14) .
P2 Ru1 2.2686(12) .
C47 O1 1.44(17) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
O1 H1 0.8200 .
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_4
P1 C1 C2 P2 -39.7(4) . .
C8 C3 C4 C5 -0.5(9) . .
P1 C3 C4 C5 175.3(5) . .
C3 C4 C5 C6 -1.1(12) . .
C4 C5 C6 C7 1.2(14) . .
C5 C6 C7 C8 0.1(13) . .
C4 C3 C8 C7 1.7(9) . .
P1 C3 C8 C7 -174.1(5) . .
C6 C7 C8 C3 -1.6(10) . .
C14 C9 C10 C11 1.3(10) . .
P1 C9 C10 C11 173.2(6) . .
C9 C10 C11 C12 0.0(14) . .
C10 C11 C12 C13 -0.7(18) . .
C11 C12 C13 C14 0.0(16) . .
C10 C9 C14 C13 -2.0(10) . .
P1 C9 C14 C13 -173.8(6) . .
C12 C13 C14 C9 1.4(13) . .
C20 C15 C16 C17 -0.4(8) . .
P2 C15 C16 C17 -173.6(5) . .
C15 C16 C17 C18 1.4(10) . .
C16 C17 C18 C19 -1.6(11) . .
C17 C18 C19 C20 0.8(13) . .
C16 C15 C20 C19 -0.5(10) . .
P2 C15 C20 C19 172.8(6) . .
C18 C19 C20 C15 0.3(12) . .
C26 C21 C22 C23 1.6(8) . .
P2 C21 C22 C23 -178.5(4) . .
C21 C22 C23 C24 1.1(9) . .
C22 C23 C24 C25 -3.4(10) . .
C23 C24 C25 C26 3.0(11) . .
C22 C21 C26 C25 -2.0(9) . .
P2 C21 C26 C25 178.1(5) . .
C24 C25 C26 C21 -0.3(11) . .
C31 C27 C28 C29 -0.2(5) . .
C32 C27 C28 C29 -170.0(5) . .
Ru1 C27 C28 C29 61.8(3) . .
C31 C27 C28 C33 171.6(5) . .
C32 C27 C28 C33 1.8(8) . .
Ru1 C27 C28 C33 -126.3(5) . .
C31 C27 C28 Ru1 -62.1(3) . .
C32 C27 C28 Ru1 128.2(5) . .
C27 C28 C29 C30 -0.8(5) . .
C33 C28 C29 C30 -172.4(5) . .
Ru1 C28 C29 C30 61.5(3) . .
C27 C28 C29 C34 173.6(5) . .
C33 C28 C29 C34 2.0(9) . .
Ru1 C28 C29 C34 -124.1(5) . .
C27 C28 C29 Ru1 -62.3(3) . .
C33 C28 C29 Ru1 126.1(6) . .
C28 C29 C30 C31 1.6(5) . .
C34 C29 C30 C31 -173.1(5) . .
Ru1 C29 C30 C31 64.4(3) . .
C28 C29 C30 C35 176.9(5) . .
C34 C29 C30 C35 2.3(8) . .
Ru1 C29 C30 C35 -120.2(5) . .
C28 C29 C30 Ru1 -62.9(3) . .
C34 C29 C30 Ru1 122.5(5) . .
C28 C27 C31 C30 1.2(5) . .
C32 C27 C31 C30 171.0(5) . .
Ru1 C27 C31 C30 -61.3(3) . .
C28 C27 C31 C36 -169.6(5) . .
C32 C27 C31 C36 0.2(8) . .
Ru1 C27 C31 C36 128.0(5) . .
C28 C27 C31 Ru1 62.5(3) . .
C32 C27 C31 Ru1 -127.7(5) . .
C29 C30 C31 C27 -1.7(5) . .
C35 C30 C31 C27 -177.0(5) . .
Ru1 C30 C31 C27 62.8(3) . .
C29 C30 C31 C36 169.3(5) . .
C35 C30 C31 C36 -6.1(8) . .
Ru1 C30 C31 C36 -126.2(5) . .
C29 C30 C31 Ru1 -64.5(3) . .
C35 C30 C31 Ru1 120.1(5) . .
Ru1 C37 C38 C39 142(25) . .
C37 C38 C39 C40 -51(10) . .
C37 C38 C39 C44 129(10) . .
C44 C39 C40 C41 1.9(7) . .
C38 C39 C40 C41 -178.5(4) . .
C39 C40 C41 C42 -0.9(6) . .
C39 C40 C41 C46 177.5(4) . 5_666
C40 C41 C42 C43 -0.9(6) . .
C46 C41 C42 C43 -179.5(4) 5_666 .
C40 C41 C42 C42 179.1(4) . 5_666
C46 C41 C42 C42 0.6(7) 5_666 5_666
C41 C42 C43 C44 1.8(6) . .
C42 C42 C43 C44 -178.3(5) 5_666 .
C41 C42 C43 C45 -179.4(4) . .
C42 C42 C43 C45 0.5(7) 5_666 .
C42 C43 C44 C39 -0.8(7) . .
C45 C43 C44 C39 -179.5(4) . .
C40 C39 C44 C43 -1.0(7) . .
C38 C39 C44 C43 179.5(4) . .
C44 C43 C45 C46 178.2(5) . .
C42 C43 C45 C46 -0.6(7) . .
C43 C45 C46 C41 0.0(7) . 5_666
C14 C9 P1 C3 -143.0(5) . .
C10 C9 P1 C3 45.5(6) . .
C14 C9 P1 C1 -39.4(6) . .
C10 C9 P1 C1 149.1(5) . .
C14 C9 P1 Ru1 80.4(6) . .
C10 C9 P1 Ru1 -91.1(5) . .
C8 C3 P1 C9 -138.4(5) . .
C4 C3 P1 C9 45.9(6) . .
C8 C3 P1 C1 113.3(5) . .
C4 C3 P1 C1 -62.5(5) . .
C8 C3 P1 Ru1 -5.5(5) . .
C4 C3 P1 Ru1 178.8(4) . .
C2 C1 P1 C9 173.3(4) . .
C2 C1 P1 C3 -82.0(4) . .
C2 C1 P1 Ru1 47.6(4) . .
C26 C21 P2 C15 63.4(5) . .
C22 C21 P2 C15 -116.6(4) . .
C26 C21 P2 C2 -43.5(5) . .
C22 C21 P2 C2 136.6(4) . .
C26 C21 P2 Ru1 -165.8(4) . .
C22 C21 P2 Ru1 14.2(5) . .
C20 C15 P2 C21 32.4(5) . .
C16 C15 P2 C21 -154.6(4) . .
C20 C15 P2 C2 139.1(5) . .
C16 C15 P2 C2 -48.0(5) . .
C20 C15 P2 Ru1 -98.6(5) . .
C16 C15 P2 Ru1 74.3(5) . .
C1 C2 P2 C21 -110.9(4) . .
C1 C2 P2 C15 143.8(4) . .
C1 C2 P2 Ru1 16.6(4) . .
C38 C37 Ru1 C30 32(31) . .
C38 C37 Ru1 C29 -5(31) . .
C38 C37 Ru1 C31 48(31) . .
C38 C37 Ru1 P1 145(31) . .
C38 C37 Ru1 C28 -28(31) . .
C38 C37 Ru1 C27 1(31) . .
C38 C37 Ru1 P2 -130(31) . .
C29 C30 Ru1 C37 -85.9(3) . .
C31 C30 Ru1 C37 158.9(3) . .
C35 C30 Ru1 C37 36.4(5) . .
C31 C30 Ru1 C29 -115.1(4) . .
C35 C30 Ru1 C29 122.4(6) . .
C29 C30 Ru1 C31 115.1(4) . .
C35 C30 Ru1 C31 -122.5(6) . .
C29 C30 Ru1 P1 -169.2(2) . .
C31 C30 Ru1 P1 75.6(3) . .
C35 C30 Ru1 P1 -46.9(5) . .
C29 C30 Ru1 C28 36.5(3) . .
C31 C30 Ru1 C28 -78.7(3) . .
C35 C30 Ru1 C28 158.8(5) . .
C29 C30 Ru1 C27 78.5(3) . .
C31 C30 Ru1 C27 -36.7(3) . .
C35 C30 Ru1 C27 -159.1(5) . .
C29 C30 Ru1 P2 2.8(6) . .
C31 C30 Ru1 P2 -112.4(4) . .
C35 C30 Ru1 P2 125.2(5) . .
C28 C29 Ru1 C37 -146.0(3) . .
C30 C29 Ru1 C37 95.9(3) . .
C34 C29 Ru1 C37 -22.3(6) . .
C28 C29 Ru1 C30 118.1(4) . .
C34 C29 Ru1 C30 -118.2(7) . .
C28 C29 Ru1 C31 79.2(3) . .
C30 C29 Ru1 C31 -38.9(3) . .
C34 C29 Ru1 C31 -157.1(6) . .
C28 C29 Ru1 P1 138.0(3) . .
C30 C29 Ru1 P1 19.9(4) . .
C34 C29 Ru1 P1 -98.3(6) . .
C30 C29 Ru1 C28 -118.1(4) . .
C34 C29 Ru1 C28 123.7(7) . .
C28 C29 Ru1 C27 37.3(3) . .
C30 C29 Ru1 C27 -80.8(3) . .
C34 C29 Ru1 C27 161.0(7) . .
C28 C29 Ru1 P2 -60.9(3) . .
C30 C29 Ru1 P2 -179.0(2) . .
C34 C29 Ru1 P2 62.8(6) . .
C27 C31 Ru1 C37 -145.2(3) . .
C30 C31 Ru1 C37 -27.5(4) . .
C36 C31 Ru1 C37 91.4(5) . .
C27 C31 Ru1 C30 -117.7(5) . .
C36 C31 Ru1 C30 118.9(6) . .
C27 C31 Ru1 C29 -79.3(3) . .
C30 C31 Ru1 C29 38.4(3) . .
C36 C31 Ru1 C29 157.3(6) . .
C27 C31 Ru1 P1 126.6(3) . .
C30 C31 Ru1 P1 -115.7(3) . .
C36 C31 Ru1 P1 3.1(5) . .
C27 C31 Ru1 C28 -37.6(3) . .
C30 C31 Ru1 C28 80.1(3) . .
C36 C31 Ru1 C28 -161.0(6) . .
C30 C31 Ru1 C27 117.7(5) . .
C36 C31 Ru1 C27 -123.5(6) . .
C27 C31 Ru1 P2 32.4(4) . .
C30 C31 Ru1 P2 150.0(3) . .
C36 C31 Ru1 P2 -91.1(5) . .
C9 P1 Ru1 C37 -61.6(3) . .
C3 P1 Ru1 C37 172.1(2) . .
C1 P1 Ru1 C37 57.2(2) . .
C9 P1 Ru1 C30 29.8(3) . .
C3 P1 Ru1 C30 -96.6(2) . .
C1 P1 Ru1 C30 148.5(2) . .
C9 P1 Ru1 C29 16.8(4) . .
C3 P1 Ru1 C29 -109.6(3) . .
C1 P1 Ru1 C29 135.5(3) . .
C9 P1 Ru1 C31 66.8(3) . .
C3 P1 Ru1 C31 -59.6(2) . .
C1 P1 Ru1 C31 -174.5(2) . .
C9 P1 Ru1 C28 103.8(4) . .
C3 P1 Ru1 C28 -22.6(4) . .
C1 P1 Ru1 C28 -137.5(4) . .
C9 P1 Ru1 C27 100.2(3) . .
C3 P1 Ru1 C27 -26.1(3) . .
C1 P1 Ru1 C27 -141.0(2) . .
C9 P1 Ru1 P2 -147.8(3) . .
C3 P1 Ru1 P2 85.9(2) . .
C1 P1 Ru1 P2 -29.04(17) . .
C29 C28 Ru1 C37 40.4(4) . .
C27 C28 Ru1 C37 157.9(3) . .
C33 C28 Ru1 C37 -82.0(6) . .
C29 C28 Ru1 C30 -37.2(3) . .
C27 C28 Ru1 C30 80.3(3) . .
C33 C28 Ru1 C30 -159.6(6) . .
C27 C28 Ru1 C29 117.5(5) . .
C33 C28 Ru1 C29 -122.4(7) . .
C29 C28 Ru1 C31 -80.2(3) . .
C27 C28 Ru1 C31 37.3(3) . .
C33 C28 Ru1 C31 157.4(6) . .
C29 C28 Ru1 P1 -122.6(4) . .
C27 C28 Ru1 P1 -5.1(6) . .
C33 C28 Ru1 P1 115.0(6) . .
C29 C28 Ru1 C27 -117.5(5) . .
C33 C28 Ru1 C27 120.1(7) . .
C29 C28 Ru1 P2 132.8(3) . .
C27 C28 Ru1 P2 -109.7(3) . .
C33 C28 Ru1 P2 10.4(6) . .
C31 C27 Ru1 C37 72.8(5) . .
C28 C27 Ru1 C37 -44.1(6) . .
C32 C27 Ru1 C37 -166.1(5) . .
C31 C27 Ru1 C30 37.7(3) . .
C28 C27 Ru1 C30 -79.3(3) . .
C32 C27 Ru1 C30 158.7(7) . .
C31 C27 Ru1 C29 80.1(3) . .
C28 C27 Ru1 C29 -36.9(3) . .
C32 C27 Ru1 C29 -158.9(7) . .
C28 C27 Ru1 C31 -117.0(4) . .
C32 C27 Ru1 C31 121.1(7) . .
C31 C27 Ru1 P1 -65.4(3) . .
C28 C27 Ru1 P1 177.7(3) . .
C32 C27 Ru1 P1 55.7(6) . .
C31 C27 Ru1 C28 117.0(4) . .
C32 C27 Ru1 C28 -122.0(7) . .
C31 C27 Ru1 P2 -160.9(3) . .
C28 C27 Ru1 P2 82.1(3) . .
C32 C27 Ru1 P2 -39.9(6) . .
C21 P2 Ru1 C37 45.6(2) . .
C15 P2 Ru1 C37 168.4(2) . .
C2 P2 Ru1 C37 -73.0(2) . .
C21 P2 Ru1 C30 -44.5(4) . .
C15 P2 Ru1 C30 78.3(4) . .
C2 P2 Ru1 C30 -163.1(4) . .
C21 P2 Ru1 C29 -42.5(2) . .
C15 P2 Ru1 C29 80.3(2) . .
C2 P2 Ru1 C29 -161.1(2) . .
C21 P2 Ru1 C31 -132.5(3) . .
C15 P2 Ru1 C31 -9.7(3) . .
C2 P2 Ru1 C31 108.9(3) . .
C21 P2 Ru1 P1 128.14(18) . .
C15 P2 Ru1 P1 -109.07(18) . .
C2 P2 Ru1 P1 9.54(18) . .
C21 P2 Ru1 C28 -74.7(2) . .
C15 P2 Ru1 C28 48.1(2) . .
C2 P2 Ru1 C28 166.7(2) . .
C21 P2 Ru1 C27 -112.3(2) . .
C15 P2 Ru1 C27 10.5(2) . .
C2 P2 Ru1 C27 129.1(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139112838
