#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:14:42 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/24/7702418.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_7702418
loop_
_publ_author_name
'Yamamoto, Yasuhiro'
'Sugawara, Ken-ichiro'
'Aiko, Tsuyoshi'
'Ma, Jian-Fang'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Reaction of [RuCl2(DMSO)4] with aromatic phosphines bearing ortho-methoxy
 groups †
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4003
_journal_paper_doi               10.1039/a906435d
_journal_year                    1999
_chemical_compound_source        compound6
_chemical_formula_sum            'C42 H40 Cl4 O5 P2 Ru'
_chemical_formula_weight         929.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Mar 10 10:27:20 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                101.25(5)
_cell_angle_beta                 114.69(5)
_cell_angle_gamma                68.35(5)
_cell_formula_units_Z            2
_cell_length_a                   13.70(1)
_cell_length_b                   14.555(9)
_cell_length_c                   12.346(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     2077(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.05739
_diffrn_orient_matrix_UB_12      0.01161
_diffrn_orient_matrix_UB_13      -0.02106
_diffrn_orient_matrix_UB_21      0.02627
_diffrn_orient_matrix_UB_22      0.03554
_diffrn_orient_matrix_UB_23      0.07925
_diffrn_orient_matrix_UB_31      0.05677
_diffrn_orient_matrix_UB_32      -0.06387
_diffrn_orient_matrix_UB_33      0.03525
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.60
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7623
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             948.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.98
_refine_diff_density_min         -2.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.911
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0725
_refine_ls_shift/esd_max         0.0330
_refine_ls_shift/esd_mean        0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00181|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          5251
_reflns_number_total             7307
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            906435d.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

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

data item '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00181|Fo|^2^]' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to 'w =
1/[\s^2^(Fo) + 0.00181|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2075(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C42 H40 Cl4 O5 P2 Ru '
_cod_database_code               7702418
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
Ru 0.17270(5) 0.19492(4) 0.00937(5) 0.0255(2) Uani d 1.00
Cl1 0.0997(2) 0.0596(2) -0.0682(2) 0.0396(6) Uani d 1.00
Cl2 0.2080(2) 0.3485(2) 0.0802(2) 0.0420(6) Uani d 1.00
Cl3 0.5387(5) 0.3654(4) 0.2280(6) 0.169(2) Uani d 1.00
Cl4 0.4025(6) 0.5619(5) 0.2441(9) 0.270(4) Uani d 1.00
P1 0.1800(2) 0.1650(1) 0.1922(2) 0.0277(5) Uani d 1.00
P2 0.1620(2) 0.2170(1) -0.1853(2) 0.0293(5) Uani d 1.00
O2 -0.0056(4) 0.2824(4) -0.0009(5) 0.038(2) Uani d 1.00
O3 0.0652(5) 0.1182(5) 0.3317(5) 0.043(2) Uani d 1.00
O4 0.0425(6) 0.4337(4) -0.2149(5) 0.050(2) Uani d 1.00
O5 0.4016(5) 0.1978(5) -0.1065(6) 0.052(2) Uani d 1.00
O6 0.4157(5) 0.0798(5) 0.0791(6) 0.059(2) Uani d 1.00
C1 0.0313(6) 0.1990(6) 0.1671(6) 0.032(2) Uani d 1.00
C2 -0.0478(6) 0.2547(5) 0.0683(7) 0.032(2) Uani d 1.00
C3 -0.1643(7) 0.2824(7) 0.0380(8) 0.047(3) Uani d 1.00
C4 -0.2005(8) 0.2492(7) 0.1070(8) 0.050(3) Uani d 1.00
C5 -0.1281(7) 0.1950(7) 0.2033(8) 0.045(3) Uani d 1.00
C6 -0.0115(7) 0.1699(6) 0.2358(7) 0.039(2) Uani d 1.00
C7 -0.0716(8) 0.3736(7) -0.0599(8) 0.053(3) Uani d 1.00
C8 0.0309(8) 0.0612(7) 0.3825(8) 0.051(3) Uani d 1.00
C9 0.2487(7) 0.0368(6) 0.2348(6) 0.032(2) Uani d 1.00
C10 0.1917(7) -0.0328(6) 0.1938(7) 0.037(2) Uani d 1.00
C11 0.2454(9) -0.1278(7) 0.2238(8) 0.050(3) Uani d 1.00
C12 0.3591(9) -0.1594(7) 0.2977(9) 0.053(3) Uani d 1.00
C13 0.4186(8) -0.0941(7) 0.3382(8) 0.050(3) Uani d 1.00
C14 0.3642(6) 0.0039(6) 0.3079(7) 0.038(2) Uani d 1.00
C15 0.2460(6) 0.2338(6) 0.3266(6) 0.031(2) Uani d 1.00
C16 0.2002(7) 0.2744(6) 0.4132(6) 0.036(2) Uani d 1.00
C17 0.2533(9) 0.3291(7) 0.5109(7) 0.053(3) Uani d 1.00
C18 0.3498(8) 0.3449(8) 0.5232(8) 0.054(3) Uani d 1.00
C19 0.3962(8) 0.3044(8) 0.4378(8) 0.052(3) Uani d 1.00
C20 0.3448(7) 0.2508(7) 0.3400(7) 0.044(2) Uani d 1.00
C21 0.2197(7) 0.3123(6) -0.1815(6) 0.036(2) Uani d 1.00
C22 0.1528(8) 0.4116(6) -0.2013(7) 0.044(3) Uani d 1.00
C23 0.197(1) 0.4833(8) -0.2025(9) 0.063(4) Uani d 1.00
C24 0.314(1) 0.4547(9) -0.172(1) 0.067(4) Uani d 1.00
C25 0.3835(9) 0.3631(9) -0.1439(9) 0.058(3) Uani d 1.00
C26 0.3391(7) 0.2902(7) -0.1431(7) 0.040(2) Uani d 1.00
C27 -0.040(1) 0.5214(8) -0.272(1) 0.075(4) Uani d 1.00
C28 0.5226(9) 0.1683(9) -0.057(1) 0.072(4) Uani d 1.00
C29 0.0233(6) 0.2475(6) -0.3124(6) 0.033(2) Uani d 1.00
C30 -0.0614(8) 0.2173(7) -0.3106(8) 0.051(3) Uani d 1.00
C31 -0.1646(9) 0.2361(9) -0.4069(9) 0.067(3) Uani d 1.00
C32 -0.1837(9) 0.2847(10) -0.5014(9) 0.075(4) Uani d 1.00
C33 -0.1019(10) 0.3154(8) -0.5050(8) 0.062(3) Uani d 1.00
C34 0.0027(8) 0.2953(7) -0.4110(7) 0.049(3) Uani d 1.00
C35 0.2393(6) 0.1075(6) -0.2562(6) 0.033(2) Uani d 1.00
C36 0.2679(8) 0.0144(7) -0.2230(8) 0.045(3) Uani d 1.00
C37 0.3206(8) -0.0688(6) -0.2821(9) 0.052(3) Uani d 1.00
C38 0.3442(8) -0.0564(7) -0.3749(9) 0.055(3) Uani d 1.00
C39 0.3149(8) 0.0365(9) -0.4097(8) 0.057(3) Uani d 1.00
C40 0.2629(8) 0.1188(7) -0.3511(8) 0.047(3) Uani d 1.00
C41 0.3208(7) 0.1239(6) 0.0478(6) 0.034(2) Uani d 1.00
C42 0.410(1) 0.454(1) 0.183(2) 0.155(8) Uani d 1.00
H1 -0.2183 0.3243 -0.0307 0.0571 Uiso calc 1.00
H2 -0.2815 0.2640 0.0853 0.0605 Uiso calc 1.00
H3 -0.1558 0.1737 0.2516 0.0551 Uiso calc 1.00
H4 -0.0782 0.4284 -0.0010 0.0636 Uiso calc 1.00
H5 -0.0349 0.3862 -0.1041 0.0636 Uiso calc 1.00
H6 -0.1454 0.3740 -0.1117 0.0636 Uiso calc 1.00
H7 -0.0286 0.1033 0.4088 0.0666 Uiso calc 1.00
H8 0.0052 0.0125 0.3267 0.0666 Uiso calc 1.00
H9 0.0937 0.0287 0.4515 0.0666 Uiso calc 1.00
H10 0.1124 -0.0118 0.1429 0.0447 Uiso calc 1.00
H11 0.2035 -0.1736 0.1912 0.0594 Uiso calc 1.00
H12 0.3960 -0.2281 0.3210 0.0638 Uiso calc 1.00
H13 0.4987 -0.1143 0.3884 0.0624 Uiso calc 1.00
H14 0.4059 0.0502 0.3382 0.0453 Uiso calc 1.00
H15 0.1316 0.2639 0.4053 0.0453 Uiso calc 1.00
H16 0.2215 0.3566 0.5708 0.0622 Uiso calc 1.00
H17 0.3858 0.3837 0.5901 0.0639 Uiso calc 1.00
H18 0.4656 0.3136 0.4473 0.0612 Uiso calc 1.00
H19 0.3753 0.2261 0.2782 0.0554 Uiso calc 1.00
H20 0.1471 0.5508 -0.2237 0.0753 Uiso calc 1.00
H21 0.3474 0.5031 -0.1716 0.0788 Uiso calc 1.00
H22 0.4637 0.3468 -0.1232 0.0699 Uiso calc 1.00
H23 -0.0215 0.5788 -0.2289 0.0889 Uiso calc 1.00
H24 -0.0451 0.5204 -0.3514 0.0889 Uiso calc 1.00
H25 -0.1136 0.5274 -0.2752 0.0889 Uiso calc 1.00
H26 0.5536 0.1004 -0.0360 0.0863 Uiso calc 1.00
H27 0.5504 0.1740 -0.1140 0.0863 Uiso calc 1.00
H28 0.5487 0.2080 0.0126 0.0863 Uiso calc 1.00
H29 -0.0485 0.1851 -0.2417 0.0616 Uiso calc 1.00
H30 -0.2220 0.2124 -0.4078 0.0795 Uiso calc 1.00
H31 -0.2557 0.2953 -0.5688 0.0878 Uiso calc 1.00
H32 -0.1162 0.3514 -0.5715 0.0745 Uiso calc 1.00
H33 0.0630 0.3134 -0.4128 0.0593 Uiso calc 1.00
H34 0.2511 0.0059 -0.1584 0.0545 Uiso calc 1.00
H35 0.3415 -0.1343 -0.2566 0.0647 Uiso calc 1.00
H36 0.3799 -0.1127 -0.4172 0.0638 Uiso calc 1.00
H37 0.3300 0.0448 -0.4760 0.0676 Uiso calc 1.00
H38 0.2445 0.1853 -0.3753 0.0572 Uiso calc 1.00
H39 0.3812 0.4609 0.0975 0.1623 Uiso calc 1.00
H40 0.3557 0.4341 0.1964 0.1623 Uiso calc 1.00
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 84 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 80 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P 0 4 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 10 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ru 0 2 -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 8 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -2 0
3 0 1
2 1 1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Ru Cl(2) 168.84(7) 1_555 1_555 1_555 yes
Cl(1) Ru P(1) 91.18(7) 1_555 1_555 1_555 yes
Cl(1) Ru P(2) 85.28(7) 1_555 1_555 1_555 yes
Cl(1) Ru O(4) 84.5(2) 1_555 1_555 1_555 yes
Cl(1) Ru C(41) 97.3(3) 1_555 1_555 1_555 yes
Cl(2) Ru P(1) 89.97(7) 1_555 1_555 1_555 yes
Cl(2) Ru P(2) 93.59(7) 1_555 1_555 1_555 yes
Cl(2) Ru O(4) 84.4(2) 1_555 1_555 1_555 yes
Cl(2) Ru C(41) 93.8(3) 1_555 1_555 1_555 yes
P(1) Ru P(2) 176.44(8) 1_555 1_555 1_555 yes
P(1) Ru O(4) 101.8(1) 1_555 1_555 1_555 yes
P(1) Ru C(41) 89.0(2) 1_555 1_555 1_555 yes
P(2) Ru O(4) 78.3(1) 1_555 1_555 1_555 yes
P(2) Ru C(41) 91.0(2) 1_555 1_555 1_555 yes
O(4) Ru C(41) 169.0(3) 1_555 1_555 1_555 yes
Ru P(1) C(21) 116.1(3) 1_555 1_555 1_555 yes
Ru P(1) C(27) 120.2(3) 1_555 1_555 1_555 yes
Ru P(1) C(33) 112.4(2) 1_555 1_555 1_555 yes
C(21) P(1) C(27) 98.0(3) 1_555 1_555 1_555 yes
C(21) P(1) C(33) 104.0(4) 1_555 1_555 1_555 yes
C(27) P(1) C(33) 103.9(4) 1_555 1_555 1_555 yes
Ru P(2) C(1) 102.4(2) 1_555 1_555 1_555 yes
Ru P(2) C(9) 119.0(3) 1_555 1_555 1_555 yes
Ru P(2) C(15) 115.5(2) 1_555 1_555 1_555 yes
C(1) P(2) C(9) 107.9(3) 1_555 1_555 1_555 yes
C(1) P(2) C(15) 108.2(3) 1_555 1_555 1_555 yes
C(9) P(2) C(15) 103.4(3) 1_555 1_555 1_555 yes
C(34) O(2) C(39) 121.2(8) 1_555 1_555 1_555 yes
C(38) O(3) C(40) 119.7(8) 1_555 1_555 1_555 yes
Ru O(4) C(2) 117.3(4) 1_555 1_555 1_555 yes
Ru O(4) C(7) 123.5(5) 1_555 1_555 1_555 yes
C(2) O(4) C(7) 118.4(6) 1_555 1_555 1_555 yes
C(6) O(5) C(8) 118.0(6) 1_555 1_555 1_555 yes
P(2) C(1) C(2) 117.8(6) 1_555 1_555 1_555 yes
P(2) C(1) C(6) 125.3(5) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 116.8(7) 1_555 1_555 1_555 yes
O(4) C(2) C(1) 118.0(6) 1_555 1_555 1_555 yes
O(4) C(2) C(3) 118.5(7) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 123.4(8) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 115.8(7) 1_555 1_555 1_555 yes
C(2) C(3) H(1) 121.3(9) 1_555 1_555 1_555 no
C(4) C(3) H(1) 122.9(8) 1_555 1_555 1_555 no
C(3) C(4) C(5) 123.4(8) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 118.0(9) 1_555 1_555 1_555 no
C(5) C(4) H(2) 118.6(9) 1_555 1_555 1_555 no
C(4) C(5) C(6) 119.5(8) 1_555 1_555 1_555 yes
C(4) C(5) H(3) 121.4(8) 1_555 1_555 1_555 no
C(6) C(5) H(3) 119.0(8) 1_555 1_555 1_555 no
O(5) C(6) C(1) 116.3(6) 1_555 1_555 1_555 yes
O(5) C(6) C(5) 122.9(8) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 120.8(7) 1_555 1_555 1_555 yes
O(4) C(7) H(4) 110.0(7) 1_555 1_555 1_555 no
O(4) C(7) H(5) 109.9(7) 1_555 1_555 1_555 no
O(4) C(7) H(6) 111.6(9) 1_555 1_555 1_555 no
H(4) C(7) H(5) 107(1) 1_555 1_555 1_555 no
H(4) C(7) H(6) 108.7(8) 1_555 1_555 1_555 no
H(5) C(7) H(6) 109.2(8) 1_555 1_555 1_555 no
O(5) C(8) H(7) 111.0(8) 1_555 1_555 1_555 no
O(5) C(8) H(8) 110.6(8) 1_555 1_555 1_555 no
O(5) C(8) H(9) 109.6(8) 1_555 1_555 1_555 no
H(7) C(8) H(8) 109.8(9) 1_555 1_555 1_555 no
H(7) C(8) H(9) 108.1(8) 1_555 1_555 1_555 no
H(8) C(8) H(9) 107.5(9) 1_555 1_555 1_555 no
P(2) C(9) C(10) 123.5(6) 1_555 1_555 1_555 yes
P(2) C(9) C(14) 117.9(6) 1_555 1_555 1_555 yes
C(10) C(9) C(14) 118.4(7) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 120.1(8) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 119.2(7) 1_555 1_555 1_555 no
C(11) C(10) H(10) 120.7(7) 1_555 1_555 1_555 no
C(10) C(11) C(12) 121.4(8) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 119.8(9) 1_555 1_555 1_555 no
C(12) C(11) H(11) 118.8(8) 1_555 1_555 1_555 no
C(11) C(12) C(13) 119.2(8) 1_555 1_555 1_555 yes
C(11) C(12) H(12) 121.8(9) 1_555 1_555 1_555 no
C(13) C(12) H(12) 119.0(9) 1_555 1_555 1_555 no
C(12) C(13) C(14) 120.7(8) 1_555 1_555 1_555 yes
C(12) C(13) H(13) 119.3(8) 1_555 1_555 1_555 no
C(14) C(13) H(13) 120.0(8) 1_555 1_555 1_555 no
C(9) C(14) C(13) 120.1(7) 1_555 1_555 1_555 yes
C(9) C(14) H(14) 119.8(7) 1_555 1_555 1_555 no
C(13) C(14) H(14) 120.1(8) 1_555 1_555 1_555 no
P(2) C(15) C(16) 123.0(5) 1_555 1_555 1_555 yes
P(2) C(15) C(20) 121.2(6) 1_555 1_555 1_555 yes
C(16) C(15) C(20) 115.7(7) 1_555 1_555 1_555 yes
C(15) C(16) C(17) 122.3(7) 1_555 1_555 1_555 yes
C(15) C(16) H(15) 118.5(7) 1_555 1_555 1_555 no
C(17) C(16) H(15) 119.2(8) 1_555 1_555 1_555 no
C(16) C(17) C(18) 121.0(8) 1_555 1_555 1_555 yes
C(16) C(17) H(16) 120.5(8) 1_555 1_555 1_555 no
C(18) C(17) H(16) 118.5(9) 1_555 1_555 1_555 no
C(17) C(18) C(19) 118.0(8) 1_555 1_555 1_555 yes
C(17) C(18) H(17) 121.4(10) 1_555 1_555 1_555 no
C(19) C(18) H(17) 120.5(9) 1_555 1_555 1_555 no
C(18) C(19) C(20) 120.5(8) 1_555 1_555 1_555 yes
C(18) C(19) H(18) 120.6(9) 1_555 1_555 1_555 no
C(20) C(19) H(18) 119.0(9) 1_555 1_555 1_555 no
C(15) C(20) C(19) 122.4(8) 1_555 1_555 1_555 yes
C(15) C(20) H(19) 118.4(8) 1_555 1_555 1_555 no
C(19) C(20) H(19) 119.1(7) 1_555 1_555 1_555 no
P(1) C(21) C(22) 122.0(6) 1_555 1_555 1_555 yes
P(1) C(21) C(26) 119.9(6) 1_555 1_555 1_555 yes
C(22) C(21) C(26) 118.0(7) 1_555 1_555 1_555 yes
C(21) C(22) C(23) 122.1(8) 1_555 1_555 1_555 yes
C(21) C(22) H(20) 119.0(8) 1_555 1_555 1_555 no
C(23) C(22) H(20) 118.9(9) 1_555 1_555 1_555 no
C(22) C(23) C(24) 119.8(9) 1_555 1_555 1_555 yes
C(22) C(23) H(21) 121.2(10) 1_555 1_555 1_555 no
C(24) C(23) H(21) 119.0(9) 1_555 1_555 1_555 no
C(23) C(24) C(25) 118.7(8) 1_555 1_555 1_555 yes
C(23) C(24) H(22) 120.0(10) 1_555 1_555 1_555 no
C(25) C(24) H(22) 121.2(10) 1_555 1_555 1_555 no
C(24) C(25) C(26) 121.4(9) 1_555 1_555 1_555 yes
C(24) C(25) H(23) 117.9(9) 1_555 1_555 1_555 no
C(26) C(25) H(23) 120(1) 1_555 1_555 1_555 no
C(21) C(26) C(25) 120.0(8) 1_555 1_555 1_555 yes
C(21) C(26) H(24) 119.3(8) 1_555 1_555 1_555 no
C(25) C(26) H(24) 120.7(9) 1_555 1_555 1_555 no
P(1) C(27) C(28) 117.7(6) 1_555 1_555 1_555 yes
P(1) C(27) C(32) 122.6(6) 1_555 1_555 1_555 yes
C(28) C(27) C(32) 119.6(7) 1_555 1_555 1_555 yes
C(27) C(28) C(29) 118.6(9) 1_555 1_555 1_555 yes
C(27) C(28) H(25) 119.6(8) 1_555 1_555 1_555 no
C(29) C(28) H(25) 121.8(10) 1_555 1_555 1_555 no
C(28) C(29) C(30) 121(1) 1_555 1_555 1_555 yes
C(28) C(29) H(26) 119(1) 1_555 1_555 1_555 no
C(30) C(29) H(26) 119.1(9) 1_555 1_555 1_555 no
C(29) C(30) C(31) 121.1(9) 1_555 1_555 1_555 yes
C(29) C(30) H(27) 119(1) 1_555 1_555 1_555 no
C(31) C(30) H(27) 119(1) 1_555 1_555 1_555 no
C(30) C(31) C(32) 118.1(9) 1_555 1_555 1_555 yes
C(30) C(31) H(28) 121.0(10) 1_555 1_555 1_555 no
C(32) C(31) H(28) 120(1) 1_555 1_555 1_555 no
C(27) C(32) C(31) 120.8(9) 1_555 1_555 1_555 yes
C(27) C(32) H(29) 119.1(7) 1_555 1_555 1_555 no
C(31) C(32) H(29) 120.1(9) 1_555 1_555 1_555 no
P(1) C(33) C(34) 120.7(6) 1_555 1_555 1_555 yes
P(1) C(33) C(38) 122.6(6) 1_555 1_555 1_555 yes
C(34) C(33) C(38) 116.3(8) 1_555 1_555 1_555 yes
O(2) C(34) C(33) 114.8(7) 1_555 1_555 1_555 yes
O(2) C(34) C(35) 124.4(7) 1_555 1_555 1_555 yes
C(33) C(34) C(35) 120.7(8) 1_555 1_555 1_555 yes
C(34) C(35) C(36) 120.1(9) 1_555 1_555 1_555 yes
C(34) C(35) H(30) 119.3(9) 1_555 1_555 1_555 no
C(36) C(35) H(30) 120.6(10) 1_555 1_555 1_555 no
C(35) C(36) C(37) 122.9(9) 1_555 1_555 1_555 yes
C(35) C(36) H(31) 117(1) 1_555 1_555 1_555 no
C(37) C(36) H(31) 119.8(10) 1_555 1_555 1_555 no
C(36) C(37) C(38) 116.5(9) 1_555 1_555 1_555 yes
C(36) C(37) H(32) 121.6(10) 1_555 1_555 1_555 no
C(38) C(37) H(32) 121.9(10) 1_555 1_555 1_555 no
O(3) C(38) C(33) 115.7(8) 1_555 1_555 1_555 yes
O(3) C(38) C(37) 121.4(8) 1_555 1_555 1_555 yes
C(33) C(38) C(37) 122.8(9) 1_555 1_555 1_555 yes
O(2) C(39) H(33) 112.9(10) 1_555 1_555 1_555 no
O(2) C(39) H(34) 109.3(9) 1_555 1_555 1_555 no
O(2) C(39) H(35) 110.0(9) 1_555 1_555 1_555 no
H(33) C(39) H(34) 109(1) 1_555 1_555 1_555 no
H(33) C(39) H(35) 109(1) 1_555 1_555 1_555 no
H(34) C(39) H(35) 105(1) 1_555 1_555 1_555 no
O(3) C(40) H(36) 112.3(9) 1_555 1_555 1_555 no
O(3) C(40) H(37) 112.0(9) 1_555 1_555 1_555 no
O(3) C(40) H(38) 109(1) 1_555 1_555 1_555 no
H(36) C(40) H(37) 109(1) 1_555 1_555 1_555 no
H(36) C(40) H(38) 106.2(10) 1_555 1_555 1_555 no
H(37) C(40) H(38) 106(1) 1_555 1_555 1_555 no
Ru C(41) O(1) 175.9(7) 1_555 1_555 1_555 yes
Cl(3) C(42) Cl(4) 116.5(9) 1_555 1_555 1_555 yes
Cl(3) C(42) H(39) 108(1) 1_555 1_555 1_555 no
Cl(3) C(42) H(40) 109(1) 1_555 1_555 1_555 no
Cl(4) C(42) H(39) 109(1) 1_555 1_555 1_555 no
Cl(4) C(42) H(40) 106(1) 1_555 1_555 1_555 no
H(39) C(42) H(40) 105(1) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru Cl(1) 2.393(2) 1_555 1_555 yes
Ru Cl(2) 2.381(2) 1_555 1_555 yes
Ru P(1) 2.422(2) 1_555 1_555 yes
Ru P(2) 2.339(2) 1_555 1_555 yes
Ru O(4) 2.270(5) 1_555 1_555 yes
Ru C(41) 1.810(7) 1_555 1_555 yes
Cl(3) C(42) 1.56(2) 1_555 1_555 yes
Cl(4) C(42) 1.71(1) 1_555 1_555 yes
P(1) C(21) 1.847(7) 1_555 1_555 yes
P(1) C(27) 1.860(7) 1_555 1_555 yes
P(1) C(33) 1.823(8) 1_555 1_555 yes
P(2) C(1) 1.806(7) 1_555 1_555 yes
P(2) C(9) 1.827(7) 1_555 1_555 yes
P(2) C(15) 1.809(8) 1_555 1_555 yes
O(1) C(41) 1.143(9) 1_555 1_555 yes
O(2) C(34) 1.363(9) 1_555 1_555 yes
O(2) C(39) 1.43(1) 1_555 1_555 yes
O(3) C(38) 1.38(1) 1_555 1_555 yes
O(3) C(40) 1.41(1) 1_555 1_555 yes
O(4) C(2) 1.403(9) 1_555 1_555 yes
O(4) C(7) 1.427(10) 1_555 1_555 yes
O(5) C(6) 1.339(9) 1_555 1_555 yes
O(5) C(8) 1.44(1) 1_555 1_555 yes
C(1) C(2) 1.387(10) 1_555 1_555 yes
C(1) C(6) 1.41(1) 1_555 1_555 yes
C(2) C(3) 1.40(1) 1_555 1_555 yes
C(3) C(4) 1.40(1) 1_555 1_555 yes
C(4) C(5) 1.34(1) 1_555 1_555 yes
C(5) C(6) 1.39(1) 1_555 1_555 yes
C(9) C(10) 1.39(1) 1_555 1_555 yes
C(9) C(14) 1.41(1) 1_555 1_555 yes
C(10) C(11) 1.38(1) 1_555 1_555 yes
C(11) C(12) 1.37(1) 1_555 1_555 yes
C(12) C(13) 1.38(1) 1_555 1_555 yes
C(13) C(14) 1.37(1) 1_555 1_555 yes
C(15) C(16) 1.38(1) 1_555 1_555 yes
C(15) C(20) 1.408(10) 1_555 1_555 yes
C(16) C(17) 1.34(1) 1_555 1_555 yes
C(17) C(18) 1.39(1) 1_555 1_555 yes
C(18) C(19) 1.38(1) 1_555 1_555 yes
C(19) C(20) 1.34(1) 1_555 1_555 yes
C(21) C(22) 1.34(1) 1_555 1_555 yes
C(21) C(26) 1.39(1) 1_555 1_555 yes
C(22) C(23) 1.40(1) 1_555 1_555 yes
C(23) C(24) 1.37(1) 1_555 1_555 yes
C(24) C(25) 1.37(1) 1_555 1_555 yes
C(25) C(26) 1.38(1) 1_555 1_555 yes
C(27) C(28) 1.40(1) 1_555 1_555 yes
C(27) C(32) 1.37(1) 1_555 1_555 yes
C(28) C(29) 1.37(1) 1_555 1_555 yes
C(29) C(30) 1.36(1) 1_555 1_555 yes
C(30) C(31) 1.37(2) 1_555 1_555 yes
C(31) C(32) 1.40(1) 1_555 1_555 yes
C(33) C(34) 1.40(1) 1_555 1_555 yes
C(33) C(38) 1.39(1) 1_555 1_555 yes
C(34) C(35) 1.39(1) 1_555 1_555 yes
C(35) C(36) 1.32(1) 1_555 1_555 yes
C(36) C(37) 1.40(1) 1_555 1_555 yes
C(37) C(38) 1.39(1) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(2) C(42) 3.34(2) 1_555 1_555
O(1) C(39) 3.37(1) 1_555 2_655
O(1) C(23) 3.39(1) 1_555 2_655
O(1) O(1) 3.55(1) 1_555 2_655
O(5) C(25) 3.565(10) 1_555 1_556
C(3) C(17) 3.57(1) 1_555 2_555
C(3) C(37) 3.59(1) 1_555 2_565
C(10) C(40) 3.29(1) 1_555 2_565
C(11) C(40) 3.56(1) 1_555 2_565
