#------------------------------------------------------------------------------
#$Date: 2016-05-05 09:20:00 +0300 (Thu, 05 May 2016) $
#$Revision: 182586 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/51/7225111.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_7225111
loop_
_publ_author_name
'Fang, Xiaolong'
'Zhang, Chunyan'
'Chen, Jin'
'Zhu, Hongping'
'Yuan, Youzhu'
_publ_section_title
;
 Synthesis and catalytic performance of ruthenium complexes ligated with
 rigid o-(diphenylphosphino)aniline for chemoselective hydrogenation of
 dimethyl oxalate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00320F
_journal_year                    2016
_chemical_formula_sum            'C87 H79 N2 P4 Ru2'
_chemical_formula_weight         1478.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-20 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.597(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.146(3)
_cell_length_b                   23.863(2)
_cell_length_c                   18.672(2)
_cell_measurement_reflns_used    906
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.3820
_cell_measurement_theta_min      3.3370
_cell_volume                     7165.4(19)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_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      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1611
_diffrn_reflns_av_sigmaI/netI    0.2220
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35010
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.8074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         12600
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0813
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                6638
_reflns_number_total             12600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra00320f2.cif
_cod_data_source_block           fxl-140423
_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/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        7165.2(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7225111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.32263(4) 0.21700(3) 0.15788(4) 0.02072(17) Uani 1 1 d .
Ru2 Ru 0.46165(4) 0.23703(3) 0.13811(3) 0.01961(17) Uani 1 1 d .
H3 H 0.555(4) 0.263(3) 0.195(3) 0.024 Uiso 1 1 d .
H4 H 0.354(4) 0.212(3) 0.085(3) 0.024 Uiso 1 1 d .
H5 H 0.236(4) 0.262(3) 0.125(3) 0.024 Uiso 1 1 d .
H6 H 0.244(4) 0.250(3) 0.094(3) 0.024 Uiso 1 1 d .
P1 P 0.33223(13) 0.22089(9) 0.28596(11) 0.0244(5) Uani 1 1 d .
P2 P 0.24714(13) 0.13738(9) 0.10614(12) 0.0234(5) Uani 1 1 d .
P3 P 0.44025(13) 0.30731(9) 0.05353(11) 0.0217(5) Uani 1 1 d .
P4 P 0.51574(13) 0.17375(9) 0.08541(11) 0.0222(5) Uani 1 1 d .
N1 N 0.4411(4) 0.1819(3) 0.2201(4) 0.0231(17) Uani 1 1 d .
H1 H 0.456(5) 0.154(3) 0.217(4) 0.028 Uiso 1 1 d .
N2 N 0.4032(4) 0.2904(3) 0.1871(3) 0.0252(18) Uani 1 1 d .
H2 H 0.422(4) 0.293(3) 0.233(4) 0.030 Uiso 1 1 d .
C1 C 0.4848(5) 0.1861(3) 0.3058(4) 0.0181(18) Uani 1 1 d .
C2 C 0.5673(5) 0.1693(3) 0.3494(4) 0.027(2) Uani 1 1 d .
H2A H 0.5964 0.1556 0.3218 0.032 Uiso 1 1 calc R
C3 C 0.6069(5) 0.1723(3) 0.4329(4) 0.030(2) Uani 1 1 d .
H3A H 0.6636 0.1614 0.4621 0.036 Uiso 1 1 calc R
C4 C 0.5653(5) 0.1910(3) 0.4747(4) 0.030(2) Uani 1 1 d .
H4A H 0.5929 0.1921 0.5321 0.036 Uiso 1 1 calc R
C5 C 0.4842(5) 0.2077(3) 0.4324(4) 0.028(2) Uani 1 1 d .
H5A H 0.4559 0.2208 0.4611 0.034 Uiso 1 1 calc R
C6 C 0.4418(5) 0.2060(3) 0.3476(4) 0.0229(19) Uani 1 1 d .
C7 C 0.3132(5) 0.2900(3) 0.3167(4) 0.027(2) Uani 1 1 d .
C8 C 0.3766(6) 0.3220(3) 0.3762(4) 0.035(2) Uani 1 1 d .
H8A H 0.4314 0.3072 0.4039 0.042 Uiso 1 1 calc R
C9 C 0.3597(6) 0.3757(4) 0.3953(5) 0.049(3) Uani 1 1 d .
H9A H 0.4029 0.3970 0.4363 0.059 Uiso 1 1 calc R
C10 C 0.2821(6) 0.3974(4) 0.3555(5) 0.047(3) Uani 1 1 d .
H10A H 0.2711 0.4338 0.3689 0.056 Uiso 1 1 calc R
C11 C 0.2184(5) 0.3668(4) 0.2951(5) 0.038(2) Uani 1 1 d .
H11A H 0.1638 0.3819 0.2676 0.046 Uiso 1 1 calc R
C12 C 0.2350(6) 0.3149(4) 0.2758(5) 0.041(2) Uani 1 1 d .
H12A H 0.1918 0.2950 0.2329 0.049 Uiso 1 1 calc R
C13 C 0.2840(5) 0.1724(4) 0.3294(4) 0.031(2) Uani 1 1 d .
C14 C 0.2046(6) 0.1833(4) 0.3220(5) 0.043(2) Uani 1 1 d .
H14A H 0.1768 0.2173 0.2981 0.052 Uiso 1 1 calc R
C15 C 0.1665(6) 0.1439(5) 0.3499(6) 0.056(3) Uani 1 1 d .
H15A H 0.1126 0.1509 0.3444 0.067 Uiso 1 1 calc R
C16 C 0.2066(7) 0.0962(5) 0.3846(6) 0.062(3) Uani 1 1 d .
H16A H 0.1810 0.0704 0.4048 0.074 Uiso 1 1 calc R
C17 C 0.2832(7) 0.0837(4) 0.3915(5) 0.054(3) Uani 1 1 d .
H17A H 0.3096 0.0491 0.4146 0.065 Uiso 1 1 calc R
C18 C 0.3221(6) 0.1228(4) 0.3639(4) 0.041(3) Uani 1 1 d .
H18A H 0.3757 0.1148 0.3693 0.049 Uiso 1 1 calc R
C21 C 0.1669(5) 0.1174(3) 0.1350(4) 0.027(2) Uani 1 1 d .
C22 C 0.1019(5) 0.1546(4) 0.1151(5) 0.042(2) Uani 1 1 d .
H22A H 0.1047 0.1905 0.0945 0.051 Uiso 1 1 calc R
C23 C 0.0326(6) 0.1406(5) 0.1246(6) 0.060(3) Uani 1 1 d .
H23A H -0.0116 0.1668 0.1096 0.072 Uiso 1 1 calc R
C24 C 0.0274(6) 0.0898(5) 0.1554(6) 0.063(3) Uani 1 1 d .
H24A H -0.0202 0.0805 0.1616 0.076 Uiso 1 1 calc R
C25 C 0.0916(6) 0.0524(4) 0.1773(5) 0.047(3) Uani 1 1 d .
H25A H 0.0894 0.0171 0.1999 0.057 Uiso 1 1 calc R
C26 C 0.1606(5) 0.0665(4) 0.1662(5) 0.042(3) Uani 1 1 d .
H26A H 0.2044 0.0400 0.1806 0.050 Uiso 1 1 calc R
C27 C 0.3062(4) 0.0721(3) 0.1221(4) 0.0186(18) Uani 1 1 d .
C28 C 0.3508(5) 0.0507(3) 0.1996(4) 0.025(2) Uani 1 1 d .
H28A H 0.3516 0.0706 0.2440 0.030 Uiso 1 1 calc R
C29 C 0.3944(5) 0.0005(4) 0.2130(5) 0.037(2) Uani 1 1 d .
H29A H 0.4235 -0.0141 0.2663 0.044 Uiso 1 1 calc R
C30 C 0.3955(5) -0.0277(3) 0.1500(5) 0.031(2) Uani 1 1 d .
H30A H 0.4241 -0.0624 0.1592 0.037 Uiso 1 1 calc R
C31 C 0.3552(5) -0.0058(4) 0.0731(5) 0.036(2) Uani 1 1 d .
H31A H 0.3581 -0.0245 0.0295 0.043 Uiso 1 1 calc R
C32 C 0.3104(5) 0.0432(3) 0.0595(5) 0.028(2) Uani 1 1 d .
H32A H 0.2818 0.0576 0.0061 0.034 Uiso 1 1 calc R
C33 C 0.1761(5) 0.1353(3) -0.0035(4) 0.027(2) Uani 1 1 d .
C34 C 0.1692(5) 0.1793(3) -0.0544(4) 0.026(2) Uani 1 1 d .
H34A H 0.2037 0.2113 -0.0337 0.032 Uiso 1 1 calc R
C35 C 0.1113(5) 0.1767(4) -0.1367(4) 0.036(2) Uani 1 1 d .
H35A H 0.1061 0.2073 -0.1712 0.043 Uiso 1 1 calc R
C36 C 0.0627(5) 0.1305(4) -0.1673(5) 0.033(2) Uani 1 1 d .
H36A H 0.0250 0.1285 -0.2234 0.040 Uiso 1 1 calc R
C37 C 0.0684(5) 0.0864(4) -0.1165(5) 0.041(2) Uani 1 1 d .
H37A H 0.0342 0.0542 -0.1374 0.049 Uiso 1 1 calc R
C38 C 0.1238(5) 0.0896(4) -0.0360(4) 0.031(2) Uani 1 1 d .
H38A H 0.1264 0.0597 -0.0014 0.038 Uiso 1 1 calc R
C41 C 0.5190(5) 0.3600(3) 0.0622(4) 0.025(2) Uani 1 1 d .
C42 C 0.5084(5) 0.3947(4) -0.0010(4) 0.034(2) Uani 1 1 d .
H42A H 0.4617 0.3896 -0.0525 0.041 Uiso 1 1 calc R
C43 C 0.5651(6) 0.4369(4) 0.0099(5) 0.050(3) Uani 1 1 d .
H43A H 0.5570 0.4604 -0.0342 0.060 Uiso 1 1 calc R
C44 C 0.6330(6) 0.4451(4) 0.0840(5) 0.056(3) Uani 1 1 d .
H44A H 0.6719 0.4739 0.0908 0.067 Uiso 1 1 calc R
C45 C 0.6443(6) 0.4117(4) 0.1476(5) 0.048(3) Uani 1 1 d .
H45A H 0.6901 0.4181 0.1994 0.058 Uiso 1 1 calc R
C46 C 0.5890(5) 0.3685(4) 0.1366(4) 0.032(2) Uani 1 1 d .
H46A H 0.5990 0.3442 0.1805 0.038 Uiso 1 1 calc R
C47 C 0.3878(5) 0.2920(3) -0.0540(4) 0.026(2) Uani 1 1 d .
C48 C 0.4339(5) 0.2763(3) -0.0934(4) 0.028(2) Uani 1 1 d .
H48A H 0.4926 0.2808 -0.0667 0.034 Uiso 1 1 calc R
C49 C 0.3955(6) 0.2545(4) -0.1705(4) 0.040(2) Uani 1 1 d .
H49A H 0.4280 0.2435 -0.1961 0.048 Uiso 1 1 calc R
C50 C 0.3120(6) 0.2488(4) -0.2099(5) 0.046(3) Uani 1 1 d .
H50A H 0.2863 0.2332 -0.2627 0.055 Uiso 1 1 calc R
C51 C 0.2624(6) 0.2655(4) -0.1744(5) 0.041(2) Uani 1 1 d .
H51A H 0.2036 0.2622 -0.2024 0.049 Uiso 1 1 calc R
C52 C 0.3024(5) 0.2870(3) -0.0970(4) 0.032(2) Uani 1 1 d .
H52A H 0.2696 0.2989 -0.0722 0.039 Uiso 1 1 calc R
C53 C 0.3677(5) 0.3411(3) 0.1444(4) 0.0223(19) Uani 1 1 d .
C54 C 0.3288(5) 0.3803(3) 0.1724(5) 0.030(2) Uani 1 1 d .
H54A H 0.3288 0.3743 0.2227 0.037 Uiso 1 1 calc R
C55 C 0.2907(5) 0.4274(4) 0.1272(5) 0.045(3) Uani 1 1 d .
H55A H 0.2639 0.4531 0.1464 0.054 Uiso 1 1 calc R
C56 C 0.2910(5) 0.4376(4) 0.0551(5) 0.037(2) Uiso 1 1 d .
H56A H 0.2635 0.4696 0.0239 0.044 Uiso 1 1 calc R
C57 C 0.3313(5) 0.4012(3) 0.0281(5) 0.034(2) Uani 1 1 d .
H57A H 0.3327 0.4089 -0.0212 0.041 Uiso 1 1 calc R
C58 C 0.3708(5) 0.3527(3) 0.0722(4) 0.0219(19) Uani 1 1 d .
C61 C 0.5890(5) 0.1974(3) 0.0476(4) 0.027(2) Uani 1 1 d .
C62 C 0.5970(5) 0.1736(4) -0.0158(5) 0.039(2) Uani 1 1 d .
H62A H 0.5640 0.1420 -0.0428 0.047 Uiso 1 1 calc R
C63 C 0.6518(6) 0.1948(5) -0.0406(5) 0.056(3) Uani 1 1 d .
H63A H 0.6550 0.1777 -0.0850 0.067 Uiso 1 1 calc R
C64 C 0.7022(6) 0.2398(5) -0.0033(5) 0.053(3) Uani 1 1 d .
H64A H 0.7406 0.2533 -0.0207 0.064 Uiso 1 1 calc R
C65 C 0.6955(5) 0.2652(4) 0.0605(5) 0.044(2) Uani 1 1 d .
H65A H 0.7287 0.2969 0.0869 0.053 Uiso 1 1 calc R
C66 C 0.6395(5) 0.2437(4) 0.0854(4) 0.033(2) Uani 1 1 d .
H66A H 0.6356 0.2610 0.1293 0.040 Uiso 1 1 calc R
C67 C 0.4466(5) 0.1277(3) 0.0014(4) 0.024(2) Uani 1 1 d .
C68 C 0.3651(5) 0.1449(3) -0.0493(4) 0.030(2) Uani 1 1 d .
H68A H 0.3455 0.1791 -0.0383 0.035 Uiso 1 1 calc R
C69 C 0.3127(5) 0.1132(3) -0.1150(4) 0.032(2) Uani 1 1 d .
H69A H 0.2572 0.1252 -0.1482 0.039 Uiso 1 1 calc R
C70 C 0.3414(5) 0.0639(4) -0.1324(4) 0.036(2) Uani 1 1 d .
H70A H 0.3055 0.0420 -0.1778 0.043 Uiso 1 1 calc R
C71 C 0.4210(6) 0.0465(4) -0.0843(4) 0.039(2) Uani 1 1 d .
H71A H 0.4407 0.0128 -0.0965 0.047 Uiso 1 1 calc R
C72 C 0.4728(6) 0.0779(3) -0.0184(5) 0.040(3) Uani 1 1 d .
H72A H 0.5281 0.0653 0.0146 0.048 Uiso 1 1 calc R
C73 C 0.5808(5) 0.1213(3) 0.1616(4) 0.0215(19) Uani 1 1 d .
C74 C 0.6665(5) 0.1264(3) 0.2059(4) 0.031(2) Uani 1 1 d .
H74A H 0.6941 0.1543 0.1909 0.038 Uiso 1 1 calc R
C75 C 0.7130(5) 0.0921(4) 0.2713(4) 0.035(2) Uani 1 1 d .
H75A H 0.7714 0.0971 0.3022 0.042 Uiso 1 1 calc R
C76 C 0.6725(5) 0.0506(4) 0.2906(5) 0.035(2) Uani 1 1 d .
H76A H 0.7038 0.0269 0.3354 0.042 Uiso 1 1 calc R
C77 C 0.5886(5) 0.0425(3) 0.2472(4) 0.028(2) Uani 1 1 d .
H77A H 0.5621 0.0132 0.2612 0.033 Uiso 1 1 calc R
C78 C 0.5426(5) 0.0776(3) 0.1825(4) 0.027(2) Uani 1 1 d .
H78A H 0.4844 0.0719 0.1517 0.033 Uiso 1 1 calc R
C87 C 0.1880(7) -0.0956(5) -0.1229(7) 0.073(3) Uani 1 1 d U
H87A H 0.2226 -0.1094 -0.0701 0.088 Uiso 1 1 calc R
C88 C 0.1440(7) -0.1315(5) -0.1857(6) 0.072(2) Uani 1 1 d U
H88A H 0.1503 -0.1708 -0.1770 0.086 Uiso 1 1 calc R
C89 C 0.0914(7) -0.1113(5) -0.2604(6) 0.068(2) Uani 1 1 d U
H89A H 0.0601 -0.1362 -0.3036 0.082 Uiso 1 1 calc R
C90 C 0.0844(7) -0.0533(5) -0.2724(6) 0.067(2) Uani 1 1 d U
H90A H 0.0479 -0.0387 -0.3243 0.081 Uiso 1 1 calc R
C91 C 0.1283(7) -0.0181(5) -0.2119(6) 0.071(2) Uani 1 1 d U
H91A H 0.1232 0.0213 -0.2200 0.085 Uiso 1 1 calc R
C92 C 0.1808(7) -0.0399(5) -0.1382(6) 0.072(3) Uani 1 1 d U
H92A H 0.2137 -0.0149 -0.0957 0.086 Uiso 1 1 calc R
C81 C 0.9916(7) 0.3245(5) 0.2207(6) 0.083(3) Uani 1 1 d U
H81A H 1.0383 0.3053 0.2608 0.099 Uiso 1 1 calc R
C82 C 0.9458(8) 0.3596(5) 0.2424(7) 0.082(3) Uani 1 1 d U
H82A H 0.9612 0.3645 0.2980 0.098 Uiso 1 1 calc R
C83 C 0.8802(7) 0.3872(5) 0.1874(6) 0.077(3) Uani 1 1 d U
H83A H 0.8500 0.4120 0.2040 0.093 Uiso 1 1 calc R
C84 C 0.8569(8) 0.3800(5) 0.1090(7) 0.087(3) Uani 1 1 d U
H84A H 0.8121 0.4017 0.0704 0.105 Uiso 1 1 calc R
C85 C 0.8963(8) 0.3417(5) 0.0822(7) 0.083(3) Uani 1 1 d U
H85A H 0.8746 0.3325 0.0266 0.100 Uiso 1 1 calc R
C86 C 0.9694(7) 0.3176(5) 0.1410(6) 0.086(3) Uani 1 1 d U
H86A H 1.0037 0.2962 0.1253 0.104 Uiso 1 1 calc R
C93 C 0.4737(10) -0.0500(7) 0.4685(9) 0.123(4) Uani 1 1 d U
H93A H 0.4521 -0.0848 0.4422 0.148 Uiso 1 1 calc R
C94 C 0.4599(8) -0.0360(7) 0.5254(9) 0.100(4) Uani 1 1 d U
H94A H 0.4350 -0.0621 0.5460 0.120 Uiso 1 1 calc R
C95 C 0.4799(9) 0.0165(7) 0.5587(8) 0.117(4) Uani 1 1 d U
H95A H 0.4637 0.0294 0.5975 0.140 Uiso 1 1 calc R
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
N1 Ru1 N2 77.6(3) . .
N1 Ru1 P2 99.41(19) . .
N2 Ru1 P2 167.54(16) . .
N1 Ru1 P1 82.88(18) . .
N2 Ru1 P1 89.35(15) . .
P2 Ru1 P1 102.35(8) . .
N1 Ru1 Ru2 51.20(19) . .
N2 Ru1 Ru2 49.10(17) . .
P2 Ru1 Ru2 119.72(6) . .
P1 Ru1 Ru2 119.70(6) . .
N1 Ru1 H4 77.2(19) . .
N2 Ru1 H4 80(2) . .
P2 Ru1 H4 88(2) . .
P1 Ru1 H4 159.0(19) . .
Ru2 Ru1 H4 40.7(19) . .
N1 Ru1 H5 163(2) . .
N2 Ru1 H5 89(2) . .
P2 Ru1 H5 96(2) . .
P1 Ru1 H5 87.8(17) . .
Ru2 Ru1 H5 125(2) . .
H4 Ru1 H5 110(3) . .
N1 Ru1 H6 163(2) . .
N2 Ru1 H6 93(3) . .
P2 Ru1 H6 87(2) . .
P1 Ru1 H6 112(2) . .
Ru2 Ru1 H6 112(2) . .
H4 Ru1 H6 87(3) . .
H5 Ru1 H6 24(2) . .
N2 Ru2 N1 77.1(2) . .
N2 Ru2 P3 83.96(18) . .
N1 Ru2 P3 158.39(18) . .
N2 Ru2 P4 174.68(19) . .
N1 Ru2 P4 98.79(16) . .
P3 Ru2 P4 99.43(8) . .
N2 Ru2 Ru1 51.22(18) . .
N1 Ru2 Ru1 48.36(18) . .
P3 Ru2 Ru1 111.01(6) . .
P4 Ru2 Ru1 123.48(6) . .
N2 Ru2 H3 94(2) . .
N1 Ru2 H3 103.9(19) . .
P3 Ru2 H3 87(2) . .
P4 Ru2 H3 90(2) . .
Ru1 Ru2 H3 135.5(18) . .
N2 Ru2 H4 79.2(18) . .
N1 Ru2 H4 72.5(17) . .
P3 Ru2 H4 94.0(18) . .
P4 Ru2 H4 96.4(18) . .
Ru1 Ru2 H4 37.4(16) . .
H3 Ru2 H4 173(3) . .
C6 P1 C7 106.7(4) . .
C6 P1 C13 101.6(4) . .
C7 P1 C13 103.3(3) . .
C6 P1 Ru1 100.6(2) . .
C7 P1 Ru1 115.1(2) . .
C13 P1 Ru1 127.1(3) . .
C21 P2 C27 102.4(4) . .
C21 P2 C33 94.4(3) . .
C27 P2 C33 102.3(3) . .
C21 P2 Ru1 119.7(3) . .
C27 P2 Ru1 116.6(2) . .
C33 P2 Ru1 117.8(3) . .
C58 P3 C47 106.1(3) . .
C58 P3 C41 98.9(3) . .
C47 P3 C41 102.8(3) . .
C58 P3 Ru2 102.9(2) . .
C47 P3 Ru2 117.8(3) . .
C41 P3 Ru2 125.4(2) . .
C67 P4 C73 100.9(3) . .
C67 P4 C61 100.5(3) . .
C73 P4 C61 100.6(3) . .
C67 P4 Ru2 120.4(3) . .
C73 P4 Ru2 111.6(2) . .
C61 P4 Ru2 119.6(3) . .
C1 N1 Ru1 119.4(5) . .
C1 N1 Ru2 124.1(5) . .
Ru1 N1 Ru2 80.4(2) . .
C1 N1 H1 97(6) . .
Ru1 N1 H1 130(6) . .
Ru2 N1 H1 108(6) . .
C53 N2 Ru2 117.1(5) . .
C53 N2 Ru1 117.6(5) . .
Ru2 N2 Ru1 79.7(2) . .
C53 N2 H2 114(6) . .
Ru2 N2 H2 119(6) . .
Ru1 N2 H2 105(6) . .
C2 C1 C6 119.5(6) . .
C2 C1 N1 121.7(7) . .
C6 C1 N1 118.7(7) . .
C3 C2 C1 120.0(7) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 121.1(7) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C5 C4 C3 119.4(7) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
C4 C5 C6 121.5(7) . .
C4 C5 H5A 119.3 . .
C6 C5 H5A 119.3 . .
C5 C6 C1 118.5(7) . .
C5 C6 P1 125.2(6) . .
C1 C6 P1 116.0(5) . .
C12 C7 C8 117.1(8) . .
C12 C7 P1 120.3(6) . .
C8 C7 P1 122.4(7) . .
C7 C8 C9 120.3(9) . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
C10 C9 C8 120.4(9) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C11 120.4(9) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C12 C11 C10 119.3(9) . .
C12 C11 H11A 120.4 . .
C10 C11 H11A 120.4 . .
C11 C12 C7 122.5(9) . .
C11 C12 H12A 118.8 . .
C7 C12 H12A 118.8 . .
C18 C13 C14 118.3(8) . .
C18 C13 P1 120.6(7) . .
C14 C13 P1 120.9(7) . .
C15 C14 C13 120.0(9) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C16 C15 C14 119.7(10) . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
C15 C16 C17 122.1(10) . .
C15 C16 H16A 119.0 . .
C17 C16 H16A 119.0 . .
C16 C17 C18 118.7(10) . .
C16 C17 H17A 120.6 . .
C18 C17 H17A 120.6 . .
C13 C18 C17 121.1(9) . .
C13 C18 H18A 119.4 . .
C17 C18 H18A 119.4 . .
C26 C21 C22 117.0(8) . .
C26 C21 P2 125.9(7) . .
C22 C21 P2 116.6(6) . .
C21 C22 C23 121.4(9) . .
C21 C22 H22A 119.3 . .
C23 C22 H22A 119.3 . .
C24 C23 C22 120.7(10) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C23 C24 C25 119.3(9) . .
C23 C24 H24A 120.3 . .
C25 C24 H24A 120.3 . .
C24 C25 C26 119.5(9) . .
C24 C25 H25A 120.2 . .
C26 C25 H25A 120.2 . .
C21 C26 C25 122.0(9) . .
C21 C26 H26A 119.0 . .
C25 C26 H26A 119.0 . .
C28 C27 C32 117.6(7) . .
C28 C27 P2 119.7(6) . .
C32 C27 P2 122.7(6) . .
C27 C28 C29 120.8(7) . .
C27 C28 H28A 119.6 . .
C29 C28 H28A 119.6 . .
C30 C29 C28 120.2(8) . .
C30 C29 H29A 119.9 . .
C28 C29 H29A 119.9 . .
C29 C30 C31 119.9(8) . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C30 C31 C32 119.8(8) . .
C30 C31 H31A 120.1 . .
C32 C31 H31A 120.1 . .
C31 C32 C27 121.6(8) . .
C31 C32 H32A 119.2 . .
C27 C32 H32A 119.2 . .
C34 C33 C38 118.0(7) . .
C34 C33 P2 122.5(6) . .
C38 C33 P2 119.5(6) . .
C33 C34 C35 120.2(8) . .
C33 C34 H34A 119.9 . .
C35 C34 H34A 119.9 . .
C36 C35 C34 120.4(8) . .
C36 C35 H35A 119.8 . .
C34 C35 H35A 119.8 . .
C35 C36 C37 119.9(8) . .
C35 C36 H36A 120.1 . .
C37 C36 H36A 120.1 . .
C38 C37 C36 119.4(8) . .
C38 C37 H37A 120.3 . .
C36 C37 H37A 120.3 . .
C37 C38 C33 122.1(8) . .
C37 C38 H38A 119.0 . .
C33 C38 H38A 119.0 . .
C42 C41 C46 117.8(8) . .
C42 C41 P3 122.4(6) . .
C46 C41 P3 119.7(6) . .
C41 C42 C43 120.7(8) . .
C41 C42 H42A 119.7 . .
C43 C42 H42A 119.7 . .
C44 C43 C42 120.6(8) . .
C44 C43 H43A 119.7 . .
C42 C43 H43A 119.7 . .
C45 C44 C43 119.8(9) . .
C45 C44 H44A 120.1 . .
C43 C44 H44A 120.1 . .
C44 C45 C46 119.9(8) . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C45 C46 C41 121.2(8) . .
C45 C46 H46A 119.4 . .
C41 C46 H46A 119.4 . .
C52 C47 C48 117.1(7) . .
C52 C47 P3 122.2(6) . .
C48 C47 P3 120.1(6) . .
C49 C48 C47 121.0(8) . .
C49 C48 H48A 119.5 . .
C47 C48 H48A 119.5 . .
C50 C49 C48 120.2(8) . .
C50 C49 H49A 119.9 . .
C48 C49 H49A 119.9 . .
C49 C50 C51 121.2(8) . .
C49 C50 H50A 119.4 . .
C51 C50 H50A 119.4 . .
C52 C51 C50 117.5(8) . .
C52 C51 H51A 121.3 . .
C50 C51 H51A 121.3 . .
C51 C52 C47 123.0(8) . .
C51 C52 H52A 118.5 . .
C47 C52 H52A 118.5 . .
C58 C53 C54 118.3(7) . .
C58 C53 N2 119.7(7) . .
C54 C53 N2 122.0(7) . .
C55 C54 C53 120.5(7) . .
C55 C54 H54A 119.8 . .
C53 C54 H54A 119.8 . .
C56 C55 C54 121.0(8) . .
C56 C55 H55A 119.5 . .
C54 C55 H55A 119.5 . .
C55 C56 C57 119.7(8) . .
C55 C56 H56A 120.2 . .
C57 C56 H56A 120.2 . .
C56 C57 C58 121.1(7) . .
C56 C57 H57A 119.4 . .
C58 C57 H57A 119.4 . .
C53 C58 C57 119.3(7) . .
C53 C58 P3 114.0(6) . .
C57 C58 P3 126.0(6) . .
C62 C61 C66 116.9(8) . .
C62 C61 P4 125.4(7) . .
C66 C61 P4 117.7(6) . .
C63 C62 C61 121.2(9) . .
C63 C62 H62A 119.4 . .
C61 C62 H62A 119.4 . .
C62 C63 C64 122.2(9) . .
C62 C63 H63A 118.9 . .
C64 C63 H63A 118.9 . .
C63 C64 C65 118.2(9) . .
C63 C64 H64A 120.9 . .
C65 C64 H64A 120.9 . .
C64 C65 C66 119.4(9) . .
C64 C65 H65A 120.3 . .
C66 C65 H65A 120.3 . .
C65 C66 C61 122.0(8) . .
C65 C66 H66A 119.0 . .
C61 C66 H66A 119.0 . .
C72 C67 C68 117.1(7) . .
C72 C67 P4 123.5(6) . .
C68 C67 P4 119.2(6) . .
C69 C68 C67 121.2(8) . .
C69 C68 H68A 119.4 . .
C67 C68 H68A 119.4 . .
C68 C69 C70 119.7(8) . .
C68 C69 H69A 120.1 . .
C70 C69 H69A 120.1 . .
C71 C70 C69 120.1(8) . .
C71 C70 H70A 119.9 . .
C69 C70 H70A 119.9 . .
C70 C71 C72 120.0(8) . .
C70 C71 H71A 120.0 . .
C72 C71 H71A 120.0 . .
C71 C72 C67 121.8(8) . .
C71 C72 H72A 119.1 . .
C67 C72 H72A 119.1 . .
C74 C73 C78 117.5(7) . .
C74 C73 P4 122.5(6) . .
C78 C73 P4 119.7(6) . .
C75 C74 C73 122.0(8) . .
C75 C74 H74A 119.0 . .
C73 C74 H74A 119.0 . .
C76 C75 C74 118.3(8) . .
C76 C75 H75A 120.8 . .
C74 C75 H75A 120.8 . .
C77 C76 C75 122.0(7) . .
C77 C76 H76A 119.0 . .
C75 C76 H76A 119.0 . .
C76 C77 C78 119.1(8) . .
C76 C77 H77A 120.5 . .
C78 C77 H77A 120.5 . .
C77 C78 C73 121.1(8) . .
C77 C78 H78A 119.4 . .
C73 C78 H78A 119.4 . .
C92 C87 C88 118.3(11) . .
C92 C87 H87A 120.9 . .
C88 C87 H87A 120.9 . .
C89 C88 C87 120.5(12) . .
C89 C88 H88A 119.8 . .
C87 C88 H88A 119.8 . .
C88 C89 C90 119.0(11) . .
C88 C89 H89A 120.5 . .
C90 C89 H89A 120.5 . .
C91 C90 C89 120.7(11) . .
C91 C90 H90A 119.6 . .
C89 C90 H90A 119.6 . .
C90 C91 C92 118.6(12) . .
C90 C91 H91A 120.7 . .
C92 C91 H91A 120.7 . .
C87 C92 C91 122.8(11) . .
C87 C92 H92A 118.6 . .
C91 C92 H92A 118.6 . .
C86 C81 C82 119.1(12) . .
C86 C81 H81A 120.4 . .
C82 C81 H81A 120.4 . .
C83 C82 C81 121.6(12) . .
C83 C82 H82A 119.2 . .
C81 C82 H82A 119.2 . .
C82 C83 C84 119.9(13) . .
C82 C83 H83A 120.0 . .
C84 C83 H83A 120.0 . .
C83 C84 C85 121.7(12) . .
C83 C84 H84A 119.2 . .
C85 C84 H84A 119.2 . .
C84 C85 C86 116.7(11) . .
C84 C85 H85A 121.6 . .
C86 C85 H85A 121.6 . .
C81 C86 C85 120.1(12) . .
C81 C86 H86A 120.0 . .
C85 C86 H86A 120.0 . .
C94 C93 C95 122.8(17) . 3_656
C94 C93 H93A 118.6 . .
C95 C93 H93A 118.6 3_656 .
C93 C94 C95 121.3(16) . .
C93 C94 H94A 119.4 . .
C95 C94 H94A 119.4 . .
C94 C95 C93 115.4(15) . 3_656
C94 C95 H95A 122.3 . .
C93 C95 H95A 122.3 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.088(7) .
Ru1 N2 2.183(7) .
Ru1 P2 2.279(2) .
Ru1 P1 2.318(2) .
Ru1 Ru2 2.7551(10) .
Ru1 H4 1.71(5) .
Ru1 H5 1.77(7) .
Ru1 H6 1.58(7) .
Ru2 N2 2.117(6) .
Ru2 N1 2.178(7) .
Ru2 P3 2.211(2) .
Ru2 P4 2.260(2) .
Ru2 H3 1.65(6) .
Ru2 H4 1.84(6) .
P1 C6 1.812(7) .
P1 C7 1.831(8) .
P1 C13 1.849(8) .
P2 C21 1.835(8) .
P2 C27 1.837(8) .
P2 C33 1.846(8) .
P3 C58 1.814(8) .
P3 C47 1.816(7) .
P3 C41 1.853(8) .
P4 C67 1.849(8) .
P4 C73 1.852(7) .
P4 C61 1.859(8) .
N1 C1 1.422(9) .
N1 H1 0.74(7) .
N2 C53 1.427(9) .
N2 H2 0.76(6) .
C1 C2 1.392(9) .
C1 C6 1.417(9) .
C2 C3 1.383(9) .
C2 H2A 0.9500 .
C3 C4 1.387(10) .
C3 H3A 0.9500 .
C4 C5 1.369(10) .
C4 H4A 0.9500 .
C5 C6 1.405(9) .
C5 H5A 0.9500 .
C7 C12 1.395(10) .
C7 C8 1.398(10) .
C8 C9 1.402(11) .
C8 H8A 0.9500 .
C9 C10 1.355(11) .
C9 H9A 0.9500 .
C10 C11 1.391(11) .
C10 H10A 0.9500 .
C11 C12 1.362(11) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.373(11) .
C13 C14 1.406(11) .
C14 C15 1.402(11) .
C14 H14A 0.9500 .
C15 C16 1.344(13) .
C15 H15A 0.9500 .
C16 C17 1.368(13) .
C16 H16A 0.9500 .
C17 C18 1.403(11) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C21 C26 1.374(11) .
C21 C22 1.382(11) .
C22 C23 1.390(11) .
C22 H22A 0.9500 .
C23 C24 1.364(13) .
C23 H23A 0.9500 .
C24 C25 1.372(12) .
C24 H24A 0.9500 .
C25 C26 1.402(11) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.387(9) .
C27 C32 1.387(9) .
C28 C29 1.393(10) .
C28 H28A 0.9500 .
C29 C30 1.364(10) .
C29 H29A 0.9500 .
C30 C31 1.377(10) .
C30 H30A 0.9500 .
C31 C32 1.380(10) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C34 1.383(10) .
C33 C38 1.387(10) .
C34 C35 1.404(9) .
C34 H34A 0.9500 .
C35 C36 1.360(11) .
C35 H35A 0.9500 .
C36 C37 1.389(11) .
C36 H36A 0.9500 .
C37 C38 1.369(9) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C41 C42 1.380(9) .
C41 C46 1.397(9) .
C42 C43 1.387(11) .
C42 H42A 0.9500 .
C43 C44 1.375(11) .
C43 H43A 0.9500 .
C44 C45 1.364(11) .
C44 H44A 0.9500 .
C45 C46 1.387(10) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C47 C52 1.382(10) .
C47 C48 1.398(10) .
C48 C49 1.378(9) .
C48 H48A 0.9500 .
C49 C50 1.351(11) .
C49 H49A 0.9500 .
C50 C51 1.401(11) .
C50 H50A 0.9500 .
C51 C52 1.380(10) .
C51 H51A 0.9500 .
C52 H52A 0.9500 .
C53 C58 1.402(9) .
C53 C54 1.410(10) .
C54 C55 1.384(10) .
C54 H54A 0.9500 .
C55 C56 1.371(10) .
C55 H55A 0.9500 .
C56 C57 1.372(10) .
C56 H56A 0.9500 .
C57 C58 1.409(10) .
C57 H57A 0.9500 .
C61 C62 1.380(10) .
C61 C66 1.400(10) .
C62 C63 1.372(11) .
C62 H62A 0.9500 .
C63 C64 1.374(12) .
C63 H63A 0.9500 .
C64 C65 1.393(11) .
C64 H64A 0.9500 .
C65 C66 1.394(10) .
C65 H65A 0.9500 .
C66 H66A 0.9500 .
C67 C72 1.391(10) .
C67 C68 1.398(10) .
C68 C69 1.379(9) .
C68 H68A 0.9500 .
C69 C70 1.385(11) .
C69 H69A 0.9500 .
C70 C71 1.366(11) .
C70 H70A 0.9500 .
C71 C72 1.374(10) .
C71 H71A 0.9500 .
C72 H72A 0.9500 .
C73 C74 1.388(10) .
C73 C78 1.402(10) .
C74 C75 1.386(10) .
C74 H74A 0.9500 .
C75 C76 1.378(11) .
C75 H75A 0.9500 .
C76 C77 1.367(10) .
C76 H76A 0.9500 .
C77 C78 1.387(9) .
C77 H77A 0.9500 .
C78 H78A 0.9500 .
C87 C92 1.351(14) .
C87 C88 1.371(13) .
C87 H87A 0.9500 .
C88 C89 1.362(13) .
C88 H88A 0.9500 .
C89 C90 1.398(14) .
C89 H89A 0.9500 .
C90 C91 1.335(12) .
C90 H90A 0.9500 .
C91 C92 1.363(13) .
C91 H91A 0.9500 .
C92 H92A 0.9500 .
C81 C86 1.360(12) .
C81 C82 1.366(15) .
C81 H81A 0.9500 .
C82 C83 1.331(14) .
C82 H82A 0.9500 .
C83 C84 1.334(12) .
C83 H83A 0.9500 .
C84 C85 1.388(14) .
C84 H84A 0.9500 .
C85 C86 1.396(14) .
C85 H85A 0.9500 .
C86 H86A 0.9500 .
C93 C94 1.245(16) .
C93 C95 1.416(19) 3_656
C93 H93A 0.9500 .
C94 C95 1.370(17) .
C94 H94A 0.9500 .
C95 C93 1.416(19) 3_656
C95 H95A 0.9500 .
