#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:50:38 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224883 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/81/7058121.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_7058121
loop_
_publ_author_name
'Jantan, Khairil A.'
'McArdle, James M.'
'Mognon, Lorenzo'
'Fiorini, Valentina'
'Wilkinson, Luke A.'
'White, Andrew J. P.'
'Stagni, Stefano'
'Long, Nicholas J.'
'Wilton-Ely, James D. E. T.'
_publ_section_title
;
 Heteromultimetallic compounds based on polyfunctional carboxylate linkers
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3199
_journal_paper_doi               10.1039/C8NJ06455E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety
'C112 H94 N2 O4 P8 Ru2, 2(C24 H20 B), 5(C H2 Cl2)'
_chemical_formula_sum            'C165 H144 B2 Cl10 N2 O4 P8 Ru2'
_chemical_formula_weight         3044.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-30 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.572(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3803(4)
_cell_length_b                   21.7537(9)
_cell_length_c                   30.4002(14)
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7240
_cell_measurement_theta_min      2.6950
_cell_volume                     7518.4(5)
_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  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            26825
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.470
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         15010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0340P)²+28.9904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10657
_reflns_number_total             15010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj06455e2.cif
_cod_data_source_block           3_2BPh4
_cod_depositor_comments          'Adding full bibliography for 7058121.cif.'
_cod_database_code               7058121
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.35255(4) 0.49722(3) 0.18444(2) 0.02335(13) Uani 1 1 d . . .
O1 O 0.2027(3) 0.51992(18) 0.13736(13) 0.0240(9) Uani 1 1 d . . .
C2 C 0.2172(5) 0.4680(3) 0.11943(19) 0.0227(13) Uani 1 1 d . . .
O3 O 0.2910(3) 0.43053(19) 0.13603(13) 0.0266(9) Uani 1 1 d . . .
C4 C 0.1496(5) 0.4510(3) 0.0782(2) 0.0245(13) Uani 1 1 d . . .
C5 C 0.0889(4) 0.4948(3) 0.05342(18) 0.0215(12) Uani 1 1 d . . .
H5A H 0.0851 0.5361 0.0634 0.026 Uiso 1 1 calc R U .
C6 C 0.0334(5) 0.4775(3) 0.01377(19) 0.0251(14) Uani 1 1 d . . .
N7 N 0.0377(5) 0.4204(3) -0.00184(19) 0.0374(14) Uani 1 1 d . . .
C8 C 0.0971(7) 0.3786(3) 0.0226(3) 0.051(2) Uani 1 1 d . . .
H8A H 0.1010 0.3377 0.0117 0.061 Uiso 1 1 calc R U .
C9 C 0.1534(6) 0.3917(3) 0.0630(2) 0.0430(18) Uani 1 1 d . . .
H9A H 0.1933 0.3605 0.0797 0.052 Uiso 1 1 calc R U .
P11 P 0.48464(13) 0.53882(8) 0.13587(5) 0.0254(4) Uani 1 1 d . . .
C12 C 0.5436(5) 0.5967(3) 0.1746(2) 0.0326(15) Uani 1 1 d . . .
H12A H 0.5451 0.6384 0.1616 0.039 Uiso 1 1 calc R U .
H12B H 0.6223 0.5857 0.1874 0.039 Uiso 1 1 calc R U .
P13 P 0.42543(13) 0.58706(8) 0.21405(5) 0.0237(3) Uani 1 1 d . . .
C14 C 0.6088(5) 0.4966(3) 0.11548(19) 0.0292(13) Uani 1 1 d . . .
C15 C 0.6025(6) 0.4341(3) 0.1098(2) 0.0337(15) Uani 1 1 d . . .
H15A H 0.5310 0.4130 0.1146 0.040 Uiso 1 1 calc R U .
C16 C 0.7010(6) 0.4015(4) 0.0972(2) 0.0419(18) Uani 1 1 d . . .
H16A H 0.6968 0.3583 0.0929 0.050 Uiso 1 1 calc R U .
C17 C 0.8041(6) 0.4325(4) 0.0910(2) 0.0436(19) Uani 1 1 d . . .
H17A H 0.8721 0.4103 0.0834 0.052 Uiso 1 1 calc R U .
C18 C 0.8100(6) 0.4950(4) 0.0956(3) 0.051(2) Uani 1 1 d . . .
H18A H 0.8811 0.5160 0.0901 0.061 Uiso 1 1 calc R U .
C19 C 0.7134(6) 0.5276(3) 0.1082(2) 0.0390(17) Uani 1 1 d . . .
H19A H 0.7179 0.5709 0.1119 0.047 Uiso 1 1 calc R U .
C20 C 0.4194(5) 0.5773(3) 0.0882(2) 0.0300(15) Uani 1 1 d . . .
C21 C 0.3943(6) 0.5416(3) 0.0508(2) 0.0389(17) Uani 1 1 d . . .
H21A H 0.4212 0.5003 0.0500 0.047 Uiso 1 1 calc R U .
C22 C 0.3312(7) 0.5653(4) 0.0153(3) 0.053(2) Uani 1 1 d . . .
H22A H 0.3154 0.5408 -0.0102 0.064 Uiso 1 1 calc R U .
C23 C 0.2911(7) 0.6248(5) 0.0169(3) 0.062(3) Uani 1 1 d . . .
H23A H 0.2451 0.6409 -0.0073 0.074 Uiso 1 1 calc R U .
C24 C 0.3168(8) 0.6617(4) 0.0531(3) 0.063(3) Uani 1 1 d . . .
H24A H 0.2915 0.7033 0.0534 0.075 Uiso 1 1 calc R U .
C25 C 0.3804(6) 0.6369(4) 0.0893(2) 0.0410(18) Uani 1 1 d . . .
H25A H 0.3967 0.6614 0.1147 0.049 Uiso 1 1 calc R U .
C26 C 0.3406(5) 0.6571(3) 0.20600(19) 0.0259(14) Uani 1 1 d . . .
C27 C 0.2334(5) 0.6567(3) 0.1814(2) 0.0314(15) Uani 1 1 d . . .
H27A H 0.1983 0.6187 0.1726 0.038 Uiso 1 1 calc R U .
C28 C 0.1786(6) 0.7115(3) 0.1698(2) 0.0377(17) Uani 1 1 d . . .
H28A H 0.1058 0.7108 0.1532 0.045 Uiso 1 1 calc R U .
C29 C 0.2276(6) 0.7663(3) 0.1819(3) 0.0459(19) Uani 1 1 d . . .
H29A H 0.1891 0.8036 0.1738 0.055 Uiso 1 1 calc R U .
C30 C 0.3339(7) 0.7678(3) 0.2061(3) 0.051(2) Uani 1 1 d . . .
H30A H 0.3689 0.8060 0.2144 0.061 Uiso 1 1 calc R U .
C31 C 0.3883(7) 0.7130(3) 0.2181(2) 0.0425(18) Uani 1 1 d . . .
H31A H 0.4605 0.7141 0.2350 0.051 Uiso 1 1 calc R U .
C32 C 0.4931(5) 0.5948(3) 0.2692(2) 0.0297(14) Uani 1 1 d . . .
C33 C 0.6154(6) 0.6032(3) 0.2765(2) 0.0368(16) Uani 1 1 d . . .
H33A H 0.6647 0.6084 0.2524 0.044 Uiso 1 1 calc R U .
C34 C 0.6628(7) 0.6037(4) 0.3190(3) 0.050(2) Uani 1 1 d . . .
H34A H 0.7451 0.6098 0.3238 0.060 Uiso 1 1 calc R U .
C35 C 0.5950(7) 0.5958(3) 0.3540(3) 0.051(2) Uani 1 1 d . . .
H35A H 0.6297 0.5958 0.3830 0.062 Uiso 1 1 calc R U .
C36 C 0.4751(8) 0.5876(3) 0.3474(2) 0.050(2) Uani 1 1 d . . .
H36A H 0.4274 0.5817 0.3719 0.060 Uiso 1 1 calc R U .
C37 C 0.4247(6) 0.5882(3) 0.3051(2) 0.0370(16) Uani 1 1 d . . .
H37A H 0.3419 0.5839 0.3008 0.044 Uiso 1 1 calc R U .
P41 P 0.24143(13) 0.46025(8) 0.24244(5) 0.0261(4) Uani 1 1 d . . .
C42 C 0.3703(5) 0.4257(3) 0.2724(2) 0.0299(15) Uani 1 1 d . . .
H42A H 0.3949 0.4491 0.2992 0.036 Uiso 1 1 calc R U .
H42B H 0.3581 0.3819 0.2798 0.036 Uiso 1 1 calc R U .
P43 P 0.47165(13) 0.43623(8) 0.22716(5) 0.0233(3) Uani 1 1 d . . .
C44 C 0.1719(5) 0.5092(3) 0.2824(2) 0.0321(15) Uani 1 1 d . . .
C45 C 0.1152(5) 0.5622(3) 0.2676(2) 0.0386(17) Uani 1 1 d . . .
H45A H 0.1108 0.5720 0.2371 0.046 Uiso 1 1 calc R U .
C46 C 0.0653(7) 0.6004(4) 0.2979(3) 0.055(2) Uani 1 1 d . . .
H46A H 0.0266 0.6369 0.2881 0.066 Uiso 1 1 calc R U .
C47 C 0.0708(8) 0.5864(5) 0.3422(3) 0.063(3) Uani 1 1 d . . .
H47A H 0.0372 0.6133 0.3627 0.076 Uiso 1 1 calc R U .
C48 C 0.1258(7) 0.5327(4) 0.3565(3) 0.061(2) Uani 1 1 d . . .
H48A H 0.1288 0.5223 0.3868 0.073 Uiso 1 1 calc R U .
C49 C 0.1757(6) 0.4946(4) 0.3268(2) 0.0407(17) Uani 1 1 d . . .
H49A H 0.2132 0.4578 0.3367 0.049 Uiso 1 1 calc R U .
C50 C 0.1313(5) 0.4003(3) 0.2345(2) 0.0296(15) Uani 1 1 d . . .
C51 C 0.0523(5) 0.4040(3) 0.1981(2) 0.0335(16) Uani 1 1 d . . .
H51A H 0.0608 0.4354 0.1767 0.040 Uiso 1 1 calc R U .
C52 C -0.0384(6) 0.3617(4) 0.1933(3) 0.048(2) Uani 1 1 d . . .
H52A H -0.0933 0.3649 0.1689 0.058 Uiso 1 1 calc R U .
C53 C -0.0500(6) 0.3157(4) 0.2232(3) 0.056(2) Uani 1 1 d . . .
H53A H -0.1114 0.2864 0.2191 0.067 Uiso 1 1 calc R U .
C54 C 0.0273(6) 0.3114(4) 0.2596(3) 0.058(2) Uani 1 1 d . . .
H54A H 0.0187 0.2798 0.2808 0.069 Uiso 1 1 calc R U .
C55 C 0.1171(6) 0.3539(4) 0.2646(3) 0.047(2) Uani 1 1 d . . .
H55A H 0.1706 0.3510 0.2894 0.056 Uiso 1 1 calc R U .
C56 C 0.4918(6) 0.3601(3) 0.2031(2) 0.0305(15) Uani 1 1 d . . .
C57 C 0.3955(6) 0.3267(3) 0.1904(2) 0.0409(18) Uani 1 1 d . . .
H57A H 0.3193 0.3415 0.1963 0.049 Uiso 1 1 calc R U .
C58 C 0.4078(8) 0.2708(3) 0.1688(3) 0.053(2) Uani 1 1 d . . .
H58A H 0.3399 0.2472 0.1608 0.063 Uiso 1 1 calc R U .
C59 C 0.5173(8) 0.2493(4) 0.1589(3) 0.055(2) Uani 1 1 d . . .
H59A H 0.5256 0.2121 0.1431 0.066 Uiso 1 1 calc R U .
C60 C 0.6137(7) 0.2830(4) 0.1724(3) 0.052(2) Uani 1 1 d . . .
H60A H 0.6899 0.2681 0.1665 0.063 Uiso 1 1 calc R U .
C61 C 0.6028(6) 0.3380(3) 0.1944(2) 0.0384(17) Uani 1 1 d . . .
H61A H 0.6709 0.3606 0.2036 0.046 Uiso 1 1 calc R U .
C62 C 0.6152(5) 0.4526(3) 0.2526(2) 0.0252(13) Uani 1 1 d . . .
C63 C 0.6385(5) 0.4427(3) 0.2972(2) 0.0334(16) Uani 1 1 d . . .
H63A H 0.5777 0.4289 0.3152 0.040 Uiso 1 1 calc R U .
C64 C 0.7515(6) 0.4529(4) 0.3155(3) 0.049(2) Uani 1 1 d . . .
H64A H 0.7674 0.4460 0.3461 0.059 Uiso 1 1 calc R U .
C65 C 0.8389(5) 0.4726(4) 0.2899(3) 0.047(2) Uani 1 1 d . . .
H65A H 0.9157 0.4790 0.3026 0.056 Uiso 1 1 calc R U .
C66 C 0.8174(5) 0.4835(3) 0.2459(2) 0.0374(17) Uani 1 1 d . . .
H66A H 0.8786 0.4980 0.2283 0.045 Uiso 1 1 calc R U .
C67 C 0.7059(5) 0.4734(3) 0.2271(2) 0.0315(15) Uani 1 1 d . . .
H67A H 0.6911 0.4807 0.1965 0.038 Uiso 1 1 calc R U .
B70 B 0.7601(7) 0.7763(4) 0.0826(3) 0.0373(19) Uani 1 1 d . . .
C71 C 0.8908(6) 0.8077(3) 0.0760(2) 0.0393(17) Uani 1 1 d . . .
C72 C 0.9353(7) 0.8527(4) 0.1051(3) 0.053(2) Uani 1 1 d . . .
H72A H 0.8880 0.8649 0.1286 0.063 Uiso 1 1 calc R U .
C73 C 1.0426(8) 0.8801(5) 0.1019(3) 0.070(3) Uani 1 1 d . . .
H73A H 1.0669 0.9114 0.1222 0.084 Uiso 1 1 calc R U .
C74 C 1.1140(7) 0.8629(4) 0.0700(4) 0.067(3) Uani 1 1 d . . .
H74A H 1.1887 0.8817 0.0675 0.080 Uiso 1 1 calc R U .
C75 C 1.0772(8) 0.8176(5) 0.0412(4) 0.072(3) Uani 1 1 d . . .
H75A H 1.1278 0.8040 0.0192 0.087 Uiso 1 1 calc R U .
C76 C 0.9652(7) 0.7913(4) 0.0440(3) 0.056(2) Uani 1 1 d . . .
H76A H 0.9404 0.7611 0.0229 0.067 Uiso 1 1 calc R U .
C77 C 0.7112(6) 0.7412(3) 0.0379(3) 0.0407(18) Uani 1 1 d . . .
C78 C 0.7101(7) 0.7710(4) -0.0031(3) 0.053(2) Uani 1 1 d . . .
H78A H 0.7476 0.8099 -0.0050 0.064 Uiso 1 1 calc R U .
C79 C 0.6567(8) 0.7462(4) -0.0411(3) 0.062(2) Uani 1 1 d . . .
H79A H 0.6575 0.7682 -0.0681 0.074 Uiso 1 1 calc R U .
C80 C 0.6030(8) 0.6901(5) -0.0396(3) 0.068(3) Uani 1 1 d . . .
H80A H 0.5662 0.6728 -0.0654 0.082 Uiso 1 1 calc R U .
C81 C 0.6029(7) 0.6595(4) -0.0010(3) 0.064(3) Uani 1 1 d . . .
H81A H 0.5664 0.6203 0.0002 0.077 Uiso 1 1 calc R U .
C82 C 0.6562(7) 0.6849(4) 0.0377(3) 0.056(2) Uani 1 1 d . . .
H82A H 0.6541 0.6624 0.0645 0.067 Uiso 1 1 calc R U .
C83 C 0.7839(6) 0.7305(4) 0.1244(3) 0.047(2) Uani 1 1 d . . .
C84 C 0.8593(7) 0.6795(4) 0.1204(3) 0.061(2) Uani 1 1 d . . .
H84A H 0.8896 0.6707 0.0925 0.073 Uiso 1 1 calc R U .
C85 C 0.8911(8) 0.6417(4) 0.1562(4) 0.074(3) Uani 1 1 d . . .
H85A H 0.9413 0.6074 0.1523 0.089 Uiso 1 1 calc R U .
C86 C 0.8491(9) 0.6543(5) 0.1970(4) 0.079(4) Uani 1 1 d . . .
H86A H 0.8724 0.6294 0.2216 0.095 Uiso 1 1 calc R U .
C87 C 0.7736(9) 0.7026(5) 0.2023(3) 0.080(3) Uani 1 1 d . . .
H87A H 0.7432 0.7109 0.2303 0.096 Uiso 1 1 calc R U .
C88 C 0.7420(7) 0.7397(4) 0.1661(3) 0.055(2) Uani 1 1 d . . .
H88A H 0.6892 0.7729 0.1702 0.066 Uiso 1 1 calc R U .
C89 C 0.6584(6) 0.8278(3) 0.0916(2) 0.0370(17) Uani 1 1 d . . .
C90 C 0.5448(7) 0.8094(4) 0.1031(3) 0.051(2) Uani 1 1 d . . .
H90A H 0.5310 0.7671 0.1086 0.061 Uiso 1 1 calc R U .
C91 C 0.4526(7) 0.8505(5) 0.1067(3) 0.062(3) Uani 1 1 d . . .
H91A H 0.3776 0.8360 0.1146 0.074 Uiso 1 1 calc R U .
C92 C 0.4692(9) 0.9116(5) 0.0989(3) 0.066(3) Uani 1 1 d . . .
H92A H 0.4056 0.9396 0.1008 0.080 Uiso 1 1 calc R U .
C93 C 0.5767(8) 0.9320(4) 0.0885(3) 0.057(2) Uani 1 1 d . . .
H93A H 0.5888 0.9746 0.0836 0.068 Uiso 1 1 calc R U .
C94 C 0.6706(7) 0.8908(4) 0.0850(2) 0.0459(19) Uani 1 1 d . . .
H94A H 0.7453 0.9064 0.0778 0.055 Uiso 1 1 calc R U .
C100 C 0.8568(12) 0.5567(5) 0.4939(4) 0.079(4) Uani 0.857(3) 1 d . . P
H10A H 0.7985 0.5874 0.5030 0.095 Uiso 0.857(3) 1 calc R U P
H10B H 0.9336 0.5677 0.5083 0.095 Uiso 0.857(3) 1 calc R U P
Cl1 Cl 0.8155(3) 0.48535(14) 0.51280(11) 0.0914(11) Uani 0.857(3) 1 d . . P
Cl2 Cl 0.8684(3) 0.56165(19) 0.43820(11) 0.1006(12) Uani 0.857(3) 1 d . . P
C110 C 0.4420(9) 0.6367(8) 0.4882(4) 0.109(5) Uani 0.891(3) 1 d . . P
H11A H 0.4933 0.6697 0.5007 0.131 Uiso 0.891(3) 1 calc R U P
H11B H 0.4005 0.6185 0.5129 0.131 Uiso 0.891(3) 1 calc R U P
Cl3 Cl 0.3376(3) 0.6712(3) 0.45367(15) 0.167(2) Uani 0.891(3) 1 d . . P
Cl4 Cl 0.5279(4) 0.5835(2) 0.46907(11) 0.1230(15) Uani 0.891(3) 1 d . . P
C120 C 0.0309(14) 0.2281(7) 0.0803(5) 0.099(5) Uani 0.753(3) 1 d . . P
H12C H 0.0815 0.2505 0.0601 0.119 Uiso 0.753(3) 1 calc R U P
H12D H 0.0199 0.1858 0.0689 0.119 Uiso 0.753(3) 1 calc R U P
Cl5 Cl -0.0997(4) 0.2630(2) 0.08115(19) 0.1303(19) Uani 0.753(3) 1 d . . P
Cl6 Cl 0.1010(4) 0.2250(2) 0.13271(17) 0.1144(16) Uani 0.753(3) 1 d . . P
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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_3
O3 Ru1 O1 59.79(15) .
O3 Ru1 P43 99.47(12) .
O1 Ru1 P43 156.64(11) .
O3 Ru1 P13 160.18(12) .
O1 Ru1 P13 108.41(11) .
P43 Ru1 P13 94.45(6) .
O3 Ru1 P11 91.59(12) .
O1 Ru1 P11 90.23(11) .
P43 Ru1 P11 101.76(6) .
P13 Ru1 P11 71.70(6) .
O3 Ru1 P41 96.44(12) .
O1 Ru1 P41 97.76(11) .
P43 Ru1 P41 72.45(6) .
P13 Ru1 P41 101.18(6) .
P11 Ru1 P41 170.76(6) .
O3 Ru1 C2 29.85(16) .
O1 Ru1 C2 30.03(16) .
P43 Ru1 C2 128.94(14) .
P13 Ru1 C2 135.84(14) .
P11 Ru1 C2 89.42(13) .
P41 Ru1 C2 99.82(13) .
C2 O1 Ru1 88.2(3) .
O3 C2 O1 120.1(5) .
O3 C2 C4 119.1(5) .
O1 C2 C4 120.8(5) .
O3 C2 Ru1 58.6(3) .
O1 C2 Ru1 61.8(3) .
C4 C2 Ru1 173.5(4) .
C2 O3 Ru1 91.6(4) .
C9 C4 C5 119.2(6) .
C9 C4 C2 119.7(6) .
C5 C4 C2 121.0(5) .
C4 C5 C6 119.0(6) .
N7 C6 C5 122.6(6) .
N7 C6 C6 116.2(7) 3_565
C5 C6 C6 121.2(7) 3_565
C6 N7 C8 117.5(6) .
N7 C8 C9 123.6(6) .
C4 C9 C8 118.0(6) .
C20 P11 C14 105.0(3) .
C20 P11 C12 108.8(3) .
C14 P11 C12 107.4(3) .
C20 P11 Ru1 115.7(2) .
C14 P11 Ru1 123.5(2) .
C12 P11 Ru1 95.0(2) .
P11 C12 P13 94.8(3) .
C26 P13 C32 104.3(3) .
C26 P13 C12 102.4(3) .
C32 P13 C12 107.2(3) .
C26 P13 Ru1 118.8(2) .
C32 P13 Ru1 124.9(2) .
C12 P13 Ru1 95.8(2) .
C15 C14 C19 120.0(6) .
C15 C14 P11 120.5(5) .
C19 C14 P11 119.4(5) .
C14 C15 C16 120.0(6) .
C17 C16 C15 119.4(7) .
C18 C17 C16 120.8(7) .
C17 C18 C19 120.2(7) .
C18 C19 C14 119.5(7) .
C25 C20 C21 119.5(6) .
C25 C20 P11 122.7(5) .
C21 C20 P11 117.2(5) .
C22 C21 C20 120.9(7) .
C21 C22 C23 119.3(8) .
C22 C23 C24 121.1(8) .
C23 C24 C25 119.1(8) .
C20 C25 C24 120.1(7) .
C31 C26 C27 118.2(6) .
C31 C26 P13 120.3(5) .
C27 C26 P13 120.7(5) .
C28 C27 C26 120.1(6) .
C29 C28 C27 120.8(6) .
C28 C29 C30 120.1(7) .
C31 C30 C29 119.2(7) .
C26 C31 C30 121.7(7) .
C37 C32 C33 118.4(6) .
C37 C32 P13 119.3(5) .
C33 C32 P13 122.1(5) .
C34 C33 C32 119.5(7) .
C35 C34 C33 121.5(7) .
C34 C35 C36 119.9(7) .
C35 C36 C37 119.9(8) .
C32 C37 C36 120.8(7) .
C50 P41 C44 100.9(3) .
C50 P41 C42 107.5(3) .
C44 P41 C42 105.5(3) .
C50 P41 Ru1 122.4(2) .
C44 P41 Ru1 124.3(2) .
C42 P41 Ru1 93.85(19) .
P43 C42 P41 95.2(3) .
C62 P43 C56 102.9(3) .
C62 P43 C42 106.7(3) .
C56 P43 C42 106.3(3) .
C62 P43 Ru1 129.4(2) .
C56 P43 Ru1 112.5(2) .
C42 P43 Ru1 97.0(2) .
C49 C44 C45 120.1(7) .
C49 C44 P41 121.4(5) .
C45 C44 P41 118.5(5) .
C46 C45 C44 118.8(7) .
C47 C46 C45 121.1(8) .
C46 C47 C48 119.5(8) .
C49 C48 C47 120.0(8) .
C48 C49 C44 120.6(7) .
C55 C50 C51 118.7(6) .
C55 C50 P41 122.6(5) .
C51 C50 P41 118.5(5) .
C52 C51 C50 119.5(6) .
C53 C52 C51 120.8(7) .
C52 C53 C54 120.3(7) .
C55 C54 C53 118.8(7) .
C50 C55 C54 121.8(7) .
C57 C56 C61 119.4(6) .
C57 C56 P43 119.0(5) .
C61 C56 P43 121.4(5) .
C56 C57 C58 120.4(7) .
C59 C58 C57 120.6(7) .
C60 C59 C58 118.4(7) .
C59 C60 C61 121.4(7) .
C60 C61 C56 119.7(7) .
C63 C62 C67 118.8(6) .
C63 C62 P43 121.1(5) .
C67 C62 P43 120.1(5) .
C62 C63 C64 119.9(6) .
C65 C64 C63 120.3(7) .
C64 C65 C66 120.7(6) .
C65 C66 C67 119.7(6) .
C66 C67 C62 120.6(6) .
C83 B70 C77 113.7(6) .
C83 B70 C89 112.4(6) .
C77 B70 C89 103.9(6) .
C83 B70 C71 103.2(6) .
C77 B70 C71 111.4(6) .
C89 B70 C71 112.4(6) .
C76 C71 C72 114.6(7) .
C76 C71 B70 124.5(7) .
C72 C71 B70 120.9(7) .
C73 C72 C71 123.9(8) .
C74 C73 C72 120.1(9) .
C73 C74 C75 118.8(8) .
C74 C75 C76 120.6(9) .
C71 C76 C75 121.9(8) .
C82 C77 C78 115.0(7) .
C82 C77 B70 123.8(7) .
C78 C77 B70 120.8(7) .
C79 C78 C77 123.0(8) .
C80 C79 C78 119.9(9) .
C81 C80 C79 119.1(9) .
C80 C81 C82 121.1(8) .
C77 C82 C81 122.0(8) .
C88 C83 C84 115.4(8) .
C88 C83 B70 124.9(8) .
C84 C83 B70 119.6(8) .
C85 C84 C83 122.2(10) .
C86 C85 C84 119.7(10) .
C87 C86 C85 120.1(10) .
C86 C87 C88 119.4(11) .
C83 C88 C87 123.2(10) .
C94 C89 C90 114.5(7) .
C94 C89 B70 124.9(6) .
C90 C89 B70 120.4(7) .
C91 C90 C89 122.7(8) .
C92 C91 C90 120.2(8) .
C93 C92 C91 119.6(9) .
C92 C93 C94 120.6(8) .
C89 C94 C93 122.4(8) .
Cl2 C100 Cl1 115.0(7) .
Cl4 C110 Cl3 119.9(8) .
Cl5 C120 Cl6 111.9(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O3 2.161(4) .
Ru1 O1 2.232(4) .
Ru1 P43 2.2640(16) .
Ru1 P13 2.2916(17) .
Ru1 P11 2.3361(16) .
Ru1 P41 2.3570(16) .
Ru1 C2 2.531(6) .
O1 C2 1.267(7) .
C2 O3 1.260(7) .
C2 C4 1.489(8) .
C4 C9 1.370(9) .
C4 C5 1.380(8) .
C5 C6 1.387(8) .
C6 N7 1.333(8) .
C6 C6 1.475(12) 3_565
N7 C8 1.338(9) .
C8 C9 1.390(9) .
P11 C20 1.806(6) .
P11 C14 1.818(6) .
P11 C12 1.829(6) .
C12 P13 1.854(6) .
P13 C26 1.815(6) .
P13 C32 1.820(6) .
C14 C15 1.371(9) .
C14 C19 1.395(8) .
C15 C16 1.395(9) .
C16 C17 1.373(10) .
C17 C18 1.370(11) .
C18 C19 1.377(9) .
C20 C25 1.371(9) .
C20 C21 1.395(9) .
C21 C22 1.370(10) .
C22 C23 1.375(12) .
C23 C24 1.383(13) .
C24 C25 1.397(11) .
C26 C31 1.375(9) .
C26 C27 1.402(8) .
C27 C28 1.383(9) .
C28 C29 1.361(10) .
C29 C30 1.388(10) .
C30 C31 1.384(10) .
C32 C37 1.378(9) .
C32 C33 1.412(9) .
C33 C34 1.376(10) .
C34 C35 1.354(11) .
C35 C36 1.381(11) .
C36 C37 1.385(9) .
P41 C50 1.818(6) .
P41 C44 1.823(7) .
P41 C42 1.851(6) .
C42 P43 1.849(6) .
P43 C62 1.811(6) .
P43 C56 1.829(7) .
C44 C49 1.384(9) .
C44 C45 1.387(9) .
C45 C46 1.383(10) .
C46 C47 1.377(12) .
C47 C48 1.386(12) .
C48 C49 1.366(11) .
C50 C55 1.375(9) .
C50 C51 1.398(9) .
C51 C52 1.386(9) .
C52 C53 1.364(11) .
C53 C54 1.385(11) .
C54 C55 1.382(10) .
C56 C57 1.357(9) .
C56 C61 1.388(9) .
C57 C58 1.392(10) .
C58 C59 1.376(11) .
C59 C60 1.367(11) .
C60 C61 1.380(10) .
C62 C63 1.386(9) .
C62 C67 1.395(8) .
C63 C64 1.396(9) .
C64 C65 1.362(10) .
C65 C66 1.370(10) .
C66 C67 1.385(8) .
B70 C83 1.628(11) .
B70 C77 1.635(11) .
B70 C89 1.644(11) .
B70 C71 1.659(10) .
C71 C76 1.367(10) .
C71 C72 1.398(10) .
C72 C73 1.367(11) .
C73 C74 1.346(13) .
C74 C75 1.370(13) .
C75 C76 1.403(11) .
C77 C82 1.376(10) .
C77 C78 1.406(11) .
C78 C79 1.390(11) .
C79 C80 1.367(12) .
C80 C81 1.350(13) .
C81 C82 1.412(12) .
C83 C88 1.388(11) .
C83 C84 1.410(11) .
C84 C85 1.398(12) .
C85 C86 1.379(14) .
C86 C87 1.372(14) .
C87 C88 1.399(12) .
C89 C94 1.392(10) .
C89 C90 1.412(10) .
C90 C91 1.387(11) .
C91 C92 1.365(13) .
C92 C93 1.353(12) .
C93 C94 1.402(11) .
C100 Cl2 1.707(11) .
C100 Cl1 1.727(11) .
C110 Cl4 1.639(14) .
C110 Cl3 1.720(12) .
C120 Cl5 1.670(15) .
C120 Cl6 1.751(16) .
