#------------------------------------------------------------------------------
#$Date: 2017-02-04 00:24:10 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345094.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_4345094
loop_
_publ_author_name
'Zhang, Jing'
'Guo, Shen-Zhen'
'Dong, Yu-Bao'
'Rao, Li'
'Yin, Jun'
'Yu, Guang-Ao'
'Hartl, František'
'Liu, Sheng Hua'
_publ_section_title
;
 Multistep Oxidation of Diethynyl Oligophenylamine-Bridged Diruthenium and
 Diiron Complexes.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1001
_journal_page_last               1015
_journal_paper_doi               10.1021/acs.inorgchem.6b02809
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C94 H91 N P4 Ru2'
_chemical_formula_weight         1560.70
_chemical_name_systematic
; 
 ? 
;
_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                 112.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.877(6)
_cell_length_b                   9.6957(14)
_cell_length_c                   21.349(3)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.28
_cell_volume                     8173(2)
_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      298(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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34815
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0706P)²+7.8292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                7619
_reflns_number_total             9817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02809_si_002.cif
_cod_data_source_block           g:\140408k\work\mo_140408k_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4345094
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 0.118163(6) 0.29700(2) 0.592136(13) 0.03426(9) Uani 1 1 d .
C1 C 0.16873(9) 0.0269(3) 0.65533(18) 0.0491(8) Uani 1 1 d .
H1A H 0.1914 -0.0073 0.6808 0.059 Uiso 1 1 calc R
H1B H 0.1532 -0.0224 0.6704 0.059 Uiso 1 1 calc R
C2 C 0.15919(9) 0.0037(4) 0.58025(19) 0.0521(8) Uani 1 1 d .
H2A H 0.1516 -0.0907 0.5689 0.063 Uiso 1 1 calc R
H2B H 0.1790 0.0174 0.5695 0.063 Uiso 1 1 calc R
C3 C 0.20773(8) 0.2728(4) 0.67141(19) 0.0502(8) Uani 1 1 d .
C4 C 0.23820(11) 0.2192(5) 0.7147(3) 0.0832(15) Uani 1 1 d .
H4 H 0.2386 0.1500 0.7452 0.100 Uiso 1 1 calc R
C5 C 0.26836(12) 0.2670(7) 0.7134(4) 0.109(2) Uani 1 1 d .
H5 H 0.2889 0.2294 0.7424 0.131 Uiso 1 1 calc R
C6 C 0.26787(12) 0.3703(7) 0.6691(4) 0.0955(18) Uani 1 1 d .
H6 H 0.2881 0.4044 0.6691 0.115 Uiso 1 1 calc R
C7 C 0.23879(12) 0.4216(6) 0.6265(3) 0.0845(15) Uani 1 1 d .
H7 H 0.2387 0.4904 0.5961 0.101 Uiso 1 1 calc R
C8 C 0.20839(10) 0.3735(5) 0.6269(2) 0.0641(10) Uani 1 1 d .
H8 H 0.1881 0.4102 0.5965 0.077 Uiso 1 1 calc R
C9 C 0.17407(11) 0.2272(4) 0.76096(19) 0.0600(10) Uani 1 1 d .
C10 C 0.19316(19) 0.3349(6) 0.7993(3) 0.105(2) Uani 1 1 d .
H10 H 0.2032 0.3979 0.7801 0.126 Uiso 1 1 calc R
C11 C 0.1972(3) 0.3483(9) 0.8682(4) 0.146(3) Uani 1 1 d .
H11 H 0.2097 0.4213 0.8942 0.175 Uiso 1 1 calc R
C12 C 0.1827(2) 0.2530(11) 0.8968(3) 0.140(3) Uani 1 1 d .
H12 H 0.1860 0.2605 0.9424 0.168 Uiso 1 1 calc R
C13 C 0.16344(18) 0.1478(9) 0.8580(3) 0.109(2) Uani 1 1 d .
H13 H 0.1533 0.0845 0.8769 0.131 Uiso 1 1 calc R
C14 C 0.15909(12) 0.1360(6) 0.7905(2) 0.0787(13) Uani 1 1 d .
H14 H 0.1458 0.0649 0.7643 0.094 Uiso 1 1 calc R
C15 C 0.13779(9) 0.1690(3) 0.45813(18) 0.0452(7) Uani 1 1 d .
C16 C 0.17070(11) 0.2078(4) 0.4704(2) 0.0631(10) Uani 1 1 d .
H16 H 0.1872 0.2013 0.5143 0.076 Uiso 1 1 calc R
C17 C 0.17938(12) 0.2563(6) 0.4180(3) 0.0790(13) Uani 1 1 d .
H17 H 0.2015 0.2832 0.4271 0.095 Uiso 1 1 calc R
C18 C 0.15520(14) 0.2647(6) 0.3528(3) 0.0814(14) Uani 1 1 d .
H18 H 0.1611 0.2969 0.3178 0.098 Uiso 1 1 calc R
C19 C 0.12289(13) 0.2261(5) 0.3395(2) 0.0737(12) Uani 1 1 d .
H19 H 0.1066 0.2317 0.2953 0.088 Uiso 1 1 calc R
C20 C 0.11396(10) 0.1780(4) 0.39162(19) 0.0548(9) Uani 1 1 d .
H20 H 0.0917 0.1514 0.3819 0.066 Uiso 1 1 calc R
C21 C 0.08929(8) 0.0074(3) 0.48429(17) 0.0434(7) Uani 1 1 d .
C22 C 0.05734(9) 0.0363(4) 0.48270(18) 0.0517(8) Uani 1 1 d .
H22 H 0.0539 0.1142 0.5047 0.062 Uiso 1 1 calc R
C23 C 0.03043(10) -0.0507(5) 0.4483(2) 0.0642(10) Uani 1 1 d .
H23 H 0.0090 -0.0303 0.4473 0.077 Uiso 1 1 calc R
C24 C 0.03485(12) -0.1648(5) 0.4163(2) 0.0703(12) Uani 1 1 d .
H24 H 0.0166 -0.2229 0.3938 0.084 Uiso 1 1 calc R
C25 C 0.06634(12) -0.1948(4) 0.4171(3) 0.0701(12) Uani 1 1 d .
H25 H 0.0694 -0.2732 0.3951 0.084 Uiso 1 1 calc R
C26 C 0.09318(10) -0.1094(4) 0.4502(2) 0.0605(10) Uani 1 1 d .
H26 H 0.1143 -0.1298 0.4499 0.073 Uiso 1 1 calc R
C27 C 0.12472(9) 0.5271(3) 0.6054(2) 0.0551(9) Uani 1 1 d .
C28 C 0.11491(9) 0.4972(3) 0.5351(2) 0.0506(8) Uani 1 1 d .
C29 C 0.08176(9) 0.4377(3) 0.51250(19) 0.0508(8) Uani 1 1 d .
C30 C 0.07214(9) 0.4302(4) 0.5690(2) 0.0534(9) Uani 1 1 d .
C31 C 0.09925(10) 0.4818(4) 0.6274(2) 0.0574(9) Uani 1 1 d .
C32 C 0.15483(12) 0.6118(4) 0.6491(3) 0.0863(15) Uani 1 1 d .
H32A H 0.1711 0.6148 0.6286 0.129 Uiso 1 1 calc R
H32B H 0.1649 0.5707 0.6934 0.129 Uiso 1 1 calc R
H32C H 0.1476 0.7038 0.6533 0.129 Uiso 1 1 calc R
C33 C 0.13257(12) 0.5403(5) 0.4902(3) 0.0781(14) Uani 1 1 d .
H33A H 0.1551 0.5705 0.5177 0.117 Uiso 1 1 calc R
H33B H 0.1203 0.6146 0.4614 0.117 Uiso 1 1 calc R
H33C H 0.1337 0.4637 0.4627 0.117 Uiso 1 1 calc R
C34 C 0.05911(12) 0.4080(5) 0.4404(2) 0.0757(13) Uani 1 1 d .
H34A H 0.0429 0.3390 0.4393 0.113 Uiso 1 1 calc R
H34B H 0.0724 0.3751 0.4163 0.113 Uiso 1 1 calc R
H34C H 0.0475 0.4908 0.4193 0.113 Uiso 1 1 calc R
C35 C 0.03834(10) 0.3842(5) 0.5678(3) 0.0806(14) Uani 1 1 d .
H35A H 0.0418 0.3221 0.6049 0.121 Uiso 1 1 calc R
H35B H 0.0259 0.3380 0.5256 0.121 Uiso 1 1 calc R
H35C H 0.0258 0.4631 0.5720 0.121 Uiso 1 1 calc R
C36 C 0.09917(14) 0.5029(6) 0.6969(3) 0.0918(16) Uani 1 1 d .
H36A H 0.0875 0.5870 0.6976 0.138 Uiso 1 1 calc R
H36B H 0.1221 0.5085 0.7297 0.138 Uiso 1 1 calc R
H36C H 0.0879 0.4268 0.7079 0.138 Uiso 1 1 calc R
C37 C 0.09789(8) 0.1555(3) 0.63314(17) 0.0412(7) Uani 1 1 d .
C38 C 0.08328(8) 0.0756(4) 0.65579(18) 0.0473(8) Uani 1 1 d .
C39 C 0.06386(7) -0.0119(3) 0.68129(16) 0.0394(7) Uani 1 1 d .
C40 C 0.05852(8) 0.0247(3) 0.73981(18) 0.0434(7) Uani 1 1 d .
H40 H 0.0688 0.1037 0.7636 0.052 Uiso 1 1 calc R
C41 C 0.03830(8) -0.0538(3) 0.76299(17) 0.0411(7) Uani 1 1 d .
H41 H 0.0353 -0.0278 0.8022 0.049 Uiso 1 1 calc R
C42 C 0.02244(8) -0.1713(3) 0.72795(17) 0.0378(7) Uani 1 1 d .
C43 C 0.02785(8) -0.2099(3) 0.67022(18) 0.0431(7) Uani 1 1 d .
H43 H 0.0174 -0.2886 0.6464 0.052 Uiso 1 1 calc R
C44 C 0.04852(8) -0.1327(3) 0.64800(17) 0.0450(7) Uani 1 1 d .
H44 H 0.0523 -0.1618 0.6101 0.054 Uiso 1 1 calc R
C45 C 0.0000 -0.3913(4) 0.7500 0.0387(9) Uani 1 2 d S
C46 C 0.02946(9) -0.4640(3) 0.76097(18) 0.0481(8) Uani 1 1 d .
H46 H 0.0495 -0.4167 0.7692 0.058 Uiso 1 1 calc R
C47 C 0.02917(12) -0.6061(4) 0.7598(2) 0.0644(11) Uani 1 1 d .
H47 H 0.0489 -0.6541 0.7657 0.077 Uiso 1 1 calc R
C48 C 0.0000 -0.6772(5) 0.7500 0.0731(19) Uani 1 2 d S
H48 H 0.0000 -0.7731 0.7500 0.088 Uiso 1 2 calc SR
N1 N 0.0000 -0.2466(4) 0.7500 0.0455(10) Uani 1 2 d S
P1 P 0.16676(2) 0.21463(9) 0.67050(4) 0.04127(19) Uani 1 1 d .
P2 P 0.12505(2) 0.12344(8) 0.52820(4) 0.03645(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'
P P 0.1023 0.0942 '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
C37 Ru1 C31 97.30(14) . .
C37 Ru1 C30 89.78(13) . .
C31 Ru1 C30 37.19(14) . .
C37 Ru1 P1 82.27(10) . .
C31 Ru1 P1 112.95(11) . .
C30 Ru1 P1 147.91(11) . .
C37 Ru1 C27 132.76(14) . .
C31 Ru1 C27 36.95(14) . .
C30 Ru1 C27 60.93(13) . .
P1 Ru1 C27 102.96(10) . .
C37 Ru1 P2 86.27(10) . .
C31 Ru1 P2 163.64(11) . .
C30 Ru1 P2 127.33(11) . .
P1 Ru1 P2 83.31(3) . .
C27 Ru1 P2 140.78(11) . .
C37 Ru1 C29 116.90(13) . .
C31 Ru1 C29 62.03(15) . .
C30 Ru1 C29 36.73(14) . .
P1 Ru1 C29 160.15(10) . .
C27 Ru1 C29 60.85(14) . .
P2 Ru1 C29 102.10(10) . .
C37 Ru1 C28 151.24(13) . .
C31 Ru1 C28 62.35(15) . .
C30 Ru1 C28 61.62(13) . .
P1 Ru1 C28 123.28(10) . .
C27 Ru1 C28 36.65(14) . .
P2 Ru1 C28 107.98(10) . .
C29 Ru1 C28 36.87(13) . .
C2 C1 P1 108.6(2) . .
C2 C1 H1A 110.0 . .
P1 C1 H1A 110.0 . .
C2 C1 H1B 110.0 . .
P1 C1 H1B 110.0 . .
H1A C1 H1B 108.3 . .
C1 C2 P2 111.5(2) . .
C1 C2 H2A 109.3 . .
P2 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
P2 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C8 C3 C4 117.7(4) . .
C8 C3 P1 119.3(3) . .
C4 C3 P1 123.0(3) . .
C3 C4 C5 120.7(5) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.7(5) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C7 C6 C5 120.4(5) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C8 120.4(5) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C3 C8 C7 121.2(4) . .
C3 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C14 C9 C10 119.2(4) . .
C14 C9 P1 121.2(4) . .
C10 C9 P1 119.5(4) . .
C9 C10 C11 119.3(7) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C12 C11 C10 120.2(7) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 119.9(6) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 119.8(7) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 121.6(6) . .
C9 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C16 C15 C20 117.8(3) . .
C16 C15 P2 121.1(3) . .
C20 C15 P2 120.9(3) . .
C15 C16 C17 120.8(4) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 120.0(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C17 120.2(4) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 120.1(4) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C15 121.1(4) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
C22 C21 C26 118.1(3) . .
C22 C21 P2 120.6(3) . .
C26 C21 P2 121.3(3) . .
C21 C22 C23 120.1(4) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 120.9(4) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C25 119.8(4) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C26 C25 C24 120.1(4) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C21 121.0(4) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C31 C27 C28 109.7(3) . .
C31 C27 C32 123.2(4) . .
C28 C27 C32 126.5(4) . .
C31 C27 Ru1 70.11(19) . .
C28 C27 Ru1 72.21(19) . .
C32 C27 Ru1 130.7(3) . .
C27 C28 C29 106.5(3) . .
C27 C28 C33 127.2(4) . .
C29 C28 C33 125.5(4) . .
C27 C28 Ru1 71.14(19) . .
C29 C28 Ru1 71.40(19) . .
C33 C28 Ru1 130.1(3) . .
C30 C29 C28 108.2(3) . .
C30 C29 C34 125.3(4) . .
C28 C29 C34 125.9(4) . .
C30 C29 Ru1 71.0(2) . .
C28 C29 Ru1 71.73(19) . .
C34 C29 Ru1 129.7(3) . .
C29 C30 C31 108.5(3) . .
C29 C30 C35 126.6(4) . .
C31 C30 C35 124.8(4) . .
C29 C30 Ru1 72.24(19) . .
C31 C30 Ru1 70.24(19) . .
C35 C30 Ru1 126.2(3) . .
C27 C31 C30 106.9(4) . .
C27 C31 C36 125.9(4) . .
C30 C31 C36 126.7(4) . .
C27 C31 Ru1 72.94(19) . .
C30 C31 Ru1 72.6(2) . .
C36 C31 Ru1 126.1(3) . .
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 174.9(3) . .
C37 C38 C39 175.6(3) . .
C44 C39 C40 117.3(3) . .
C44 C39 C38 122.1(3) . .
C40 C39 C38 120.6(3) . .
C41 C40 C39 121.6(3) . .
C41 C40 H40 119.2 . .
C39 C40 H40 119.2 . .
C40 C41 C42 120.2(3) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C41 C42 C43 118.9(3) . .
C41 C42 N1 119.6(3) . .
C43 C42 N1 121.5(3) . .
C44 C43 C42 120.8(3) . .
C44 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
C43 C44 C39 121.3(3) . .
C43 C44 H44 119.4 . .
C39 C44 H44 119.4 . .
C46 C45 C46 118.8(4) 2_556 .
C46 C45 N1 120.6(2) 2_556 .
C46 C45 N1 120.6(2) . .
C47 C46 C45 120.3(4) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C48 C47 C46 120.5(4) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C47 C48 C47 119.6(5) . 2_556
C47 C48 H48 120.2 . .
C47 C48 H48 120.2 2_556 .
C45 N1 C42 120.78(17) . .
C45 N1 C42 120.78(17) . 2_556
C42 N1 C42 118.4(3) . 2_556
C9 P1 C3 101.42(19) . .
C9 P1 C1 104.35(18) . .
C3 P1 C1 101.21(17) . .
C9 P1 Ru1 119.18(13) . .
C3 P1 Ru1 120.22(13) . .
C1 P1 Ru1 108.08(12) . .
C15 P2 C21 100.71(16) . .
C15 P2 C2 102.82(17) . .
C21 P2 C2 103.24(16) . .
C15 P2 Ru1 117.66(11) . .
C21 P2 Ru1 119.02(11) . .
C2 P2 Ru1 111.23(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C37 1.999(3) .
Ru1 C31 2.216(3) .
Ru1 C30 2.247(3) .
Ru1 P1 2.2497(9) .
Ru1 C27 2.253(3) .
Ru1 P2 2.2574(8) .
Ru1 C29 2.262(3) .
Ru1 C28 2.267(3) .
C1 C2 1.509(5) .
C1 P1 1.856(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 P2 1.859(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.370(6) .
C3 C4 1.375(6) .
C3 P1 1.838(4) .
C4 C5 1.384(8) .
C4 H4 0.9300 .
C5 C6 1.372(9) .
C5 H5 0.9300 .
C6 C7 1.321(8) .
C6 H6 0.9300 .
C7 C8 1.388(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C14 1.380(7) .
C9 C10 1.381(7) .
C9 P1 1.836(4) .
C10 C11 1.417(9) .
C10 H10 0.9300 .
C11 C12 1.384(12) .
C11 H11 0.9300 .
C12 C13 1.370(11) .
C12 H12 0.9300 .
C13 C14 1.384(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.383(5) .
C15 C20 1.392(5) .
C15 P2 1.835(3) .
C16 C17 1.392(6) .
C16 H16 0.9300 .
C17 C18 1.376(7) .
C17 H17 0.9300 .
C18 C19 1.354(7) .
C18 H18 0.9300 .
C19 C20 1.391(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.385(5) .
C21 C26 1.391(5) .
C21 P2 1.837(3) .
C22 C23 1.386(5) .
C22 H22 0.9300 .
C23 C24 1.353(6) .
C23 H23 0.9300 .
C24 C25 1.375(7) .
C24 H24 0.9300 .
C25 C26 1.370(6) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C31 1.417(5) .
C27 C28 1.421(5) .
C27 C32 1.508(5) .
C28 C29 1.432(5) .
C28 C33 1.494(5) .
C29 C30 1.421(5) .
C29 C34 1.493(6) .
C30 C31 1.423(6) .
C30 C35 1.506(5) .
C31 C36 1.500(6) .
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 1.210(4) .
C38 C39 1.436(4) .
C39 C44 1.395(5) .
C39 C40 1.401(5) .
C40 C41 1.382(4) .
C40 H40 0.9300 .
C41 C42 1.387(4) .
C41 H41 0.9300 .
C42 C43 1.391(4) .
C42 N1 1.426(3) .
C43 C44 1.378(4) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C46 1.384(4) 2_556
C45 C46 1.384(4) .
C45 N1 1.403(5) .
C46 C47 1.378(5) .
C46 H46 0.9300 .
C47 C48 1.371(5) .
C47 H47 0.9300 .
C48 C47 1.371(5) 2_556
C48 H48 0.9300 .
N1 C42 1.426(3) 2_556
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 -37.1(3) . .
C8 C3 C4 C5 0.7(8) . .
P1 C3 C4 C5 -179.8(5) . .
C3 C4 C5 C6 0.8(10) . .
C4 C5 C6 C7 -1.8(10) . .
C5 C6 C7 C8 1.2(9) . .
C4 C3 C8 C7 -1.3(7) . .
P1 C3 C8 C7 179.2(4) . .
C6 C7 C8 C3 0.4(8) . .
C14 C9 C10 C11 0.7(9) . .
P1 C9 C10 C11 176.7(6) . .
C9 C10 C11 C12 1.0(13) . .
C10 C11 C12 C13 -1.9(14) . .
C11 C12 C13 C14 1.0(13) . .
C10 C9 C14 C13 -1.6(8) . .
P1 C9 C14 C13 -177.6(4) . .
C12 C13 C14 C9 0.8(10) . .
C20 C15 C16 C17 1.1(6) . .
P2 C15 C16 C17 -173.0(4) . .
C15 C16 C17 C18 -0.8(8) . .
C16 C17 C18 C19 0.2(9) . .
C17 C18 C19 C20 0.1(8) . .
C18 C19 C20 C15 0.2(7) . .
C16 C15 C20 C19 -0.8(6) . .
P2 C15 C20 C19 173.3(3) . .
C26 C21 C22 C23 0.5(5) . .
P2 C21 C22 C23 178.8(3) . .
C21 C22 C23 C24 0.4(6) . .
C22 C23 C24 C25 -0.7(7) . .
C23 C24 C25 C26 0.0(7) . .
C24 C25 C26 C21 0.9(7) . .
C22 C21 C26 C25 -1.2(6) . .
P2 C21 C26 C25 -179.4(3) . .
C37 Ru1 C27 C31 -19.7(3) . .
C30 Ru1 C27 C31 39.0(2) . .
P1 Ru1 C27 C31 -111.1(2) . .
P2 Ru1 C27 C31 153.6(2) . .
C29 Ru1 C27 C31 81.3(3) . .
C28 Ru1 C27 C31 119.6(3) . .
C37 Ru1 C27 C28 -139.2(2) . .
C31 Ru1 C27 C28 -119.6(3) . .
C30 Ru1 C27 C28 -80.6(2) . .
P1 Ru1 C27 C28 129.35(19) . .
P2 Ru1 C27 C28 34.0(3) . .
C29 Ru1 C27 C28 -38.3(2) . .
C37 Ru1 C27 C32 97.5(5) . .
C31 Ru1 C27 C32 117.2(6) . .
C30 Ru1 C27 C32 156.2(5) . .
P1 Ru1 C27 C32 6.1(5) . .
P2 Ru1 C27 C32 -89.2(5) . .
C29 Ru1 C27 C32 -161.5(5) . .
C28 Ru1 C27 C32 -123.3(5) . .
C31 C27 C28 C29 2.7(4) . .
C32 C27 C28 C29 -169.0(4) . .
Ru1 C27 C28 C29 63.1(2) . .
C31 C27 C28 C33 173.1(3) . .
C32 C27 C28 C33 1.4(6) . .
Ru1 C27 C28 C33 -126.5(4) . .
C31 C27 C28 Ru1 -60.3(2) . .
C32 C27 C28 Ru1 127.9(4) . .
C37 Ru1 C28 C27 85.1(3) . .
C31 Ru1 C28 C27 36.2(2) . .
C30 Ru1 C28 C27 78.5(2) . .
P1 Ru1 C28 C27 -64.3(2) . .
P2 Ru1 C28 C27 -158.16(18) . .
C29 Ru1 C28 C27 115.6(3) . .
C37 Ru1 C28 C29 -30.5(4) . .
C31 Ru1 C28 C29 -79.4(2) . .
C30 Ru1 C28 C29 -37.1(2) . .
P1 Ru1 C28 C29 -179.94(18) . .
C27 Ru1 C28 C29 -115.6(3) . .
P2 Ru1 C28 C29 86.2(2) . .
C37 Ru1 C28 C33 -151.7(4) . .
C31 Ru1 C28 C33 159.4(4) . .
C30 Ru1 C28 C33 -158.3(5) . .
P1 Ru1 C28 C33 58.8(4) . .
C27 Ru1 C28 C33 123.2(5) . .
P2 Ru1 C28 C33 -35.0(4) . .
C29 Ru1 C28 C33 -121.2(5) . .
C27 C28 C29 C30 -0.9(4) . .
C33 C28 C29 C30 -171.5(3) . .
Ru1 C28 C29 C30 62.0(2) . .
C27 C28 C29 C34 170.8(3) . .
C33 C28 C29 C34 0.2(6) . .
Ru1 C28 C29 C34 -126.3(4) . .
C27 C28 C29 Ru1 -62.9(2) . .
C33 C28 C29 Ru1 126.5(4) . .
C37 Ru1 C29 C30 46.6(3) . .
C31 Ru1 C29 C30 -37.2(2) . .
P1 Ru1 C29 C30 -117.4(3) . .
C27 Ru1 C29 C30 -79.5(2) . .
P2 Ru1 C29 C30 138.6(2) . .
C28 Ru1 C29 C30 -117.5(3) . .
C37 Ru1 C29 C28 164.1(2) . .
C31 Ru1 C29 C28 80.3(2) . .
C30 Ru1 C29 C28 117.5(3) . .
P1 Ru1 C29 C28 0.1(4) . .
C27 Ru1 C29 C28 38.1(2) . .
P2 Ru1 C29 C28 -103.9(2) . .
C37 Ru1 C29 C34 -74.0(4) . .
C31 Ru1 C29 C34 -157.8(4) . .
C30 Ru1 C29 C34 -120.6(5) . .
P1 Ru1 C29 C34 122.0(4) . .
C27 Ru1 C29 C34 160.0(4) . .
P2 Ru1 C29 C34 18.0(4) . .
C28 Ru1 C29 C34 121.9(5) . .
C28 C29 C30 C31 -1.2(4) . .
C34 C29 C30 C31 -173.0(3) . .
Ru1 C29 C30 C31 61.2(2) . .
C28 C29 C30 C35 175.3(4) . .
C34 C29 C30 C35 3.5(6) . .
Ru1 C29 C30 C35 -122.3(4) . .
C28 C29 C30 Ru1 -62.5(2) . .
C34 C29 C30 Ru1 125.8(4) . .
C37 Ru1 C30 C29 -139.6(2) . .
C31 Ru1 C30 C29 118.0(3) . .
P1 Ru1 C30 C29 145.41(19) . .
C27 Ru1 C30 C29 79.2(2) . .
P2 Ru1 C30 C29 -54.5(2) . .
C28 Ru1 C30 C29 37.2(2) . .
C37 Ru1 C30 C31 102.4(2) . .
P1 Ru1 C30 C31 27.5(3) . .
C27 Ru1 C30 C31 -38.7(2) . .
P2 Ru1 C30 C31 -172.43(19) . .
C29 Ru1 C30 C31 -118.0(3) . .
C28 Ru1 C30 C31 -80.8(2) . .
C37 Ru1 C30 C35 -16.9(4) . .
C31 Ru1 C30 C35 -119.3(5) . .
P1 Ru1 C30 C35 -91.9(4) . .
C27 Ru1 C30 C35 -158.0(4) . .
P2 Ru1 C30 C35 68.3(4) . .
C29 Ru1 C30 C35 122.7(5) . .
C28 Ru1 C30 C35 159.9(4) . .
C28 C27 C31 C30 -3.5(4) . .
C32 C27 C31 C30 168.6(3) . .
Ru1 C27 C31 C30 -65.1(2) . .
C28 C27 C31 C36 -175.8(4) . .
C32 C27 C31 C36 -3.7(6) . .
Ru1 C27 C31 C36 122.5(4) . .
C28 C27 C31 Ru1 61.6(2) . .
C32 C27 C31 Ru1 -126.3(4) . .
C29 C30 C31 C27 2.9(4) . .
C35 C30 C31 C27 -173.7(4) . .
Ru1 C30 C31 C27 65.4(2) . .
C29 C30 C31 C36 175.1(4) . .
C35 C30 C31 C36 -1.5(6) . .
Ru1 C30 C31 C36 -122.4(4) . .
C29 C30 C31 Ru1 -62.5(2) . .
C35 C30 C31 Ru1 120.9(4) . .
C37 Ru1 C31 C27 165.6(2) . .
C30 Ru1 C31 C27 -114.5(3) . .
P1 Ru1 C31 C27 80.9(2) . .
P2 Ru1 C31 C27 -92.7(4) . .
C29 Ru1 C31 C27 -77.8(3) . .
C28 Ru1 C31 C27 -35.9(2) . .
C37 Ru1 C31 C30 -79.9(2) . .
P1 Ru1 C31 C30 -164.6(2) . .
C27 Ru1 C31 C30 114.5(3) . .
P2 Ru1 C31 C30 21.8(5) . .
C29 Ru1 C31 C30 36.7(2) . .
C28 Ru1 C31 C30 78.6(2) . .
C37 Ru1 C31 C36 43.3(4) . .
C30 Ru1 C31 C36 123.2(5) . .
P1 Ru1 C31 C36 -41.4(4) . .
C27 Ru1 C31 C36 -122.3(5) . .
P2 Ru1 C31 C36 145.0(4) . .
C29 Ru1 C31 C36 159.9(4) . .
C28 Ru1 C31 C36 -158.2(4) . .
C31 Ru1 C37 C38 48(3) . .
C30 Ru1 C37 C38 12(3) . .
P1 Ru1 C37 C38 160(3) . .
C27 Ru1 C37 C38 60(4) . .
P2 Ru1 C37 C38 -116(3) . .
C29 Ru1 C37 C38 -14(4) . .
C28 Ru1 C37 C38 6(4) . .
Ru1 C37 C38 C39 -12(8) . .
C37 C38 C39 C44 108(5) . .
C37 C38 C39 C40 -69(5) . .
C44 C39 C40 C41 -1.4(5) . .
C38 C39 C40 C41 176.2(3) . .
C39 C40 C41 C42 -0.6(5) . .
C40 C41 C42 C43 1.3(5) . .
C40 C41 C42 N1 -176.1(3) . .
C41 C42 C43 C44 -0.1(5) . .
N1 C42 C43 C44 177.3(3) . .
C42 C43 C44 C39 -1.9(5) . .
C40 C39 C44 C43 2.6(5) . .
C38 C39 C44 C43 -174.9(3) . .
C46 C45 C46 C47 1.1(3) 2_556 .
N1 C45 C46 C47 -178.9(3) . .
C45 C46 C47 C48 -2.1(6) . .
C46 C47 C48 C47 1.1(3) . 2_556
C46 C45 N1 C42 -148.9(2) 2_556 .
C46 C45 N1 C42 31.1(2) . .
C46 C45 N1 C42 31.1(2) 2_556 2_556
C46 C45 N1 C42 -148.9(2) . 2_556
C41 C42 N1 C45 -139.6(2) . .
C43 C42 N1 C45 43.0(3) . .
C41 C42 N1 C42 40.4(2) . 2_556
C43 C42 N1 C42 -137.0(3) . 2_556
C14 C9 P1 C3 -146.8(4) . .
C10 C9 P1 C3 37.3(5) . .
C14 C9 P1 C1 -42.0(4) . .
C10 C9 P1 C1 142.1(4) . .
C14 C9 P1 Ru1 78.7(4) . .
C10 C9 P1 Ru1 -97.2(4) . .
C8 C3 P1 C9 -129.5(3) . .
C4 C3 P1 C9 51.0(4) . .
C8 C3 P1 C1 123.2(3) . .
C4 C3 P1 C1 -56.4(4) . .
C8 C3 P1 Ru1 4.4(4) . .
C4 C3 P1 Ru1 -175.1(4) . .
C2 C1 P1 C9 173.8(3) . .
C2 C1 P1 C3 -81.1(3) . .
C2 C1 P1 Ru1 46.0(3) . .
C37 Ru1 P1 C9 -60.6(2) . .
C31 Ru1 P1 C9 34.1(2) . .
C30 Ru1 P1 C9 16.5(3) . .
C27 Ru1 P1 C9 71.6(2) . .
P2 Ru1 P1 C9 -147.74(17) . .
C29 Ru1 P1 C9 105.0(3) . .
C28 Ru1 P1 C9 105.1(2) . .
C37 Ru1 P1 C3 173.39(17) . .
C31 Ru1 P1 C3 -91.92(18) . .
C30 Ru1 P1 C3 -109.5(2) . .
C27 Ru1 P1 C3 -54.39(18) . .
P2 Ru1 P1 C3 86.27(14) . .
C29 Ru1 P1 C3 -21.0(3) . .
C28 Ru1 P1 C3 -20.88(19) . .
C37 Ru1 P1 C1 58.13(15) . .
C31 Ru1 P1 C1 152.82(17) . .
C30 Ru1 P1 C1 135.2(2) . .
C27 Ru1 P1 C1 -169.66(16) . .
P2 Ru1 P1 C1 -29.00(12) . .
C29 Ru1 P1 C1 -136.3(3) . .
C28 Ru1 P1 C1 -136.15(17) . .
C16 C15 P2 C21 -153.7(3) . .
C20 C15 P2 C21 32.3(3) . .
C16 C15 P2 C2 -47.3(3) . .
C20 C15 P2 C2 138.7(3) . .
C16 C15 P2 Ru1 75.2(3) . .
C20 C15 P2 Ru1 -98.7(3) . .
C22 C21 P2 C15 -121.5(3) . .
C26 C21 P2 C15 56.7(3) . .
C22 C21 P2 C2 132.4(3) . .
C26 C21 P2 C2 -49.4(3) . .
C22 C21 P2 Ru1 8.6(3) . .
C26 C21 P2 Ru1 -173.1(3) . .
C1 C2 P2 C15 141.0(3) . .
C1 C2 P2 C21 -114.5(3) . .
C1 C2 P2 Ru1 14.2(3) . .
C37 Ru1 P2 C15 170.03(17) . .
C31 Ru1 P2 C15 66.7(4) . .
C30 Ru1 P2 C15 83.16(18) . .
P1 Ru1 P2 C15 -107.32(14) . .
C27 Ru1 P2 C15 -5.0(2) . .
C29 Ru1 P2 C15 53.31(17) . .
C28 Ru1 P2 C15 15.55(17) . .
C37 Ru1 P2 C21 47.99(16) . .
C31 Ru1 P2 C21 -55.3(4) . .
C30 Ru1 P2 C21 -38.88(18) . .
P1 Ru1 P2 C21 130.64(13) . .
C27 Ru1 P2 C21 -127.05(19) . .
C29 Ru1 P2 C21 -68.74(16) . .
C28 Ru1 P2 C21 -106.49(16) . .
C37 Ru1 P2 C2 -71.78(17) . .
C31 Ru1 P2 C2 -175.1(4) . .
C30 Ru1 P2 C2 -158.65(18) . .
P1 Ru1 P2 C2 10.87(14) . .
C27 Ru1 P2 C2 113.2(2) . .
C29 Ru1 P2 C2 171.50(17) . .
C28 Ru1 P2 C2 133.74(17) . .
