#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502310.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_4502310
loop_
_publ_author_name
'Shiu, Kom-Bei'
'Lee, Hon-Chan'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Enabling Solvated Single-Crystal-to-Single-Crystal Transformation that
 Forms a Porous Molecular Crystal by Intermolecular Multiphenyl-Embrace
 Interactions and Substituent Effects
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2083
_journal_paper_doi               10.1021/cg900979z
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C144.5 H103 Cl O24 P6 Ru6'
_chemical_formula_weight         3050.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.1633(7)
_cell_angle_beta                 90.7977(7)
_cell_angle_gamma                105.0606(5)
_cell_formula_units_Z            2
_cell_length_a                   14.6947(2)
_cell_length_b                   20.7072(3)
_cell_length_c                   23.7135(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.05
_cell_volume                     6764.23(16)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '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  0.0963
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3066
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.469
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.00366(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         23816
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1105P)²+6.7446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                14444
_reflns_number_total             23816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900979z_si_001.cif
_cod_data_source_block           structure(4b)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C144.50 H103 Cl O24 P6 Ru6'
_cod_database_code               4502310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.26985(4) 0.60142(3) 0.35161(2) 0.03235(17) Uani 1 1 d . .
Ru2 Ru 0.45676(4) 0.60209(3) 0.35659(2) 0.03185(17) Uani 1 1 d . .
Ru3 Ru 0.14567(4) 0.19726(3) -0.05022(2) 0.03660(18) Uani 1 1 d . .
Ru4 Ru 0.33433(4) 0.20346(3) -0.05006(2) 0.03743(18) Uani 1 1 d . .
Ru5 Ru 0.09001(4) 0.05026(3) 0.36580(2) 0.03120(17) Uani 1 1 d . .
Ru6 Ru 0.27928(4) 0.06344(3) 0.37749(2) 0.03117(17) Uani 1 1 d . .
P1 P 0.09741(14) 0.57970(11) 0.34632(9) 0.0404(5) Uani 1 1 d . .
P2 P 0.61629(14) 0.58723(11) 0.35078(8) 0.0375(5) Uani 1 1 d . .
P3 P -0.01731(15) 0.20207(12) -0.03609(9) 0.0450(5) Uani 1 1 d . .
P4 P 0.50134(15) 0.20579(12) -0.03510(9) 0.0467(5) Uani 1 1 d . .
P5 P -0.06971(14) 0.05811(11) 0.34666(8) 0.0380(5) Uani 1 1 d . .
P6 P 0.45077(14) 0.09281(11) 0.37456(9) 0.0396(5) Uani 1 1 d . .
O1 O 0.2887(4) 0.6933(3) 0.4695(3) 0.0638(18) Uani 1 1 d . .
O2 O 0.3091(5) 0.7258(4) 0.3016(3) 0.083(2) Uani 1 1 d . .
O3 O 0.4873(4) 0.6710(3) 0.4826(2) 0.0657(18) Uani 1 1 d . .
O4 O 0.5216(4) 0.7338(3) 0.3182(3) 0.0687(19) Uani 1 1 d . .
O5 O 0.0904(4) 0.0621(4) -0.1346(3) 0.078(2) Uani 1 1 d . .
O6 O 0.1532(5) 0.2755(4) -0.1431(3) 0.086(2) Uani 1 1 d . .
O7 O 0.3008(4) 0.0803(3) -0.1473(3) 0.0704(19) Uani 1 1 d . .
O8 O 0.3638(5) 0.2900(4) -0.1387(3) 0.092(2) Uani 1 1 d . .
O9 O 0.0291(5) -0.1008(3) 0.3526(3) 0.074(2) Uani 1 1 d . .
O10 O 0.0827(4) 0.0619(3) 0.4929(2) 0.0622(17) Uani 1 1 d . .
O11 O 0.2466(4) -0.0879(3) 0.3460(3) 0.0642(17) Uani 1 1 d . .
O12 O 0.2873(4) 0.0526(3) 0.5015(2) 0.0657(18) Uani 1 1 d . .
O13 O 0.2660(4) 0.5365(3) 0.2692(2) 0.0499(14) Uani 1 1 d . .
O14 O 0.4211(4) 0.5436(3) 0.2712(2) 0.0491(15) Uani 1 1 d . .
O15 O 0.1936(4) 0.2872(3) 0.0155(2) 0.0554(16) Uani 1 1 d . .
O16 O 0.3466(4) 0.2892(3) 0.0203(2) 0.0553(16) Uani 1 1 d . .
O17 O 0.2494(4) 0.5089(3) 0.3808(2) 0.0461(14) Uani 1 1 d . .
O18 O 0.4002(3) 0.5068(3) 0.3799(2) 0.0484(14) Uani 1 1 d . .
O19 O 0.1365(3) 0.1583(2) 0.3745(2) 0.0402(12) Uani 1 1 d . .
O20 O 0.2889(3) 0.1707(2) 0.4019(2) 0.0420(13) Uani 1 1 d . .
O21 O 0.1510(4) 0.1464(3) 0.0182(2) 0.0532(15) Uani 1 1 d . .
O22 O 0.3046(4) 0.1474(3) 0.0163(2) 0.0481(14) Uani 1 1 d . .
O23 O 0.1111(3) 0.0425(3) 0.27548(19) 0.0431(14) Uani 1 1 d . .
O24 O 0.2722(3) 0.0750(3) 0.2911(2) 0.0430(13) Uani 1 1 d . .
C1 C 0.2814(5) 0.6578(4) 0.4242(3) 0.0415(19) Uani 1 1 d . .
C2 C 0.2936(5) 0.6773(4) 0.3199(4) 0.048(2) Uani 1 1 d . .
C3 C 0.4760(5) 0.6457(4) 0.4325(3) 0.0406(19) Uani 1 1 d . .
C4 C 0.4961(6) 0.6845(4) 0.3333(3) 0.046(2) Uani 1 1 d . .
C5 C 0.1119(6) 0.1160(5) -0.1028(4) 0.053(2) Uani 1 1 d . .
C6 C 0.1509(6) 0.2451(5) -0.1075(4) 0.054(2) Uani 1 1 d . .
C7 C 0.3130(6) 0.1280(4) -0.1099(3) 0.046(2) Uani 1 1 d . .
C8 C 0.3526(6) 0.2575(5) -0.1037(4) 0.061(3) Uani 1 1 d . .
C9 C 0.0531(6) -0.0438(4) 0.3572(3) 0.0409(19) Uani 1 1 d . .
C10 C 0.0844(5) 0.0581(4) 0.4444(3) 0.0372(18) Uani 1 1 d . .
C11 C 0.2603(6) -0.0293(4) 0.3572(3) 0.0424(19) Uani 1 1 d . .
C12 C 0.2827(5) 0.0577(4) 0.4540(3) 0.0406(19) Uani 1 1 d . .
C13 C 0.3383(6) 0.5212(4) 0.2486(3) 0.044(2) Uani 1 1 d . .
C14 C 0.3229(6) 0.4697(4) 0.1916(3) 0.049(2) Uani 1 1 d . .
C15 C 0.3979(6) 0.4466(5) 0.1692(4) 0.075(3) Uani 1 1 d . .
H15A H 0.4579 0.4644 0.1885 0.090 Uiso 1 1 calc R .
C16 C 0.3827(7) 0.3963(5) 0.1176(4) 0.074(3) Uani 1 1 d . .
H16A H 0.4333 0.3815 0.1014 0.089 Uiso 1 1 calc R .
C17 C 0.2948(6) 0.3686(4) 0.0906(3) 0.051(2) Uani 1 1 d . .
C18 C 0.2202(7) 0.3914(5) 0.1122(4) 0.070(3) Uani 1 1 d . .
H18A H 0.1598 0.3716 0.0937 0.085 Uiso 1 1 calc R .
C19 C 0.2353(6) 0.4444(5) 0.1621(4) 0.065(3) Uani 1 1 d . .
H19A H 0.1860 0.4627 0.1755 0.078 Uiso 1 1 calc R .
C20 C 0.2762(6) 0.3104(4) 0.0377(3) 0.050(2) Uani 1 1 d . .
C21 C 0.3152(5) 0.4807(4) 0.3838(3) 0.0392(18) Uani 1 1 d . .
C22 C 0.2883(5) 0.4075(4) 0.3916(3) 0.0376(18) Uani 1 1 d . .
C23 C 0.3536(6) 0.3799(4) 0.4119(4) 0.049(2) Uani 1 1 d . .
H23A H 0.4139 0.4081 0.4253 0.059 Uiso 1 1 calc R .
C24 C 0.3318(6) 0.3108(4) 0.4127(4) 0.050(2) Uani 1 1 d . .
H24A H 0.3772 0.2925 0.4259 0.060 Uiso 1 1 calc R .
C25 C 0.2419(5) 0.2696(4) 0.3937(3) 0.0344(17) Uani 1 1 d . .
C26 C 0.1744(5) 0.2974(4) 0.3763(4) 0.045(2) Uani 1 1 d . .
H26A H 0.1132 0.2699 0.3649 0.054 Uiso 1 1 calc R .
C27 C 0.1972(5) 0.3662(4) 0.3758(4) 0.046(2) Uani 1 1 d . .
H27A H 0.1509 0.3851 0.3647 0.055 Uiso 1 1 calc R .
C28 C 0.2208(5) 0.1941(4) 0.3904(3) 0.0360(18) Uani 1 1 d . .
C29 C 0.2248(6) 0.1356(4) 0.0369(3) 0.046(2) Uani 1 1 d . .
C30 C 0.2191(6) 0.1102(4) 0.0928(3) 0.0415(19) Uani 1 1 d . .
C31 C 0.2990(6) 0.1217(5) 0.1287(3) 0.053(2) Uani 1 1 d . .
H31A H 0.3580 0.1404 0.1167 0.064 Uiso 1 1 calc R .
C32 C 0.2924(6) 0.1058(5) 0.1820(3) 0.050(2) Uani 1 1 d . .
H32A H 0.3469 0.1144 0.2061 0.061 Uiso 1 1 calc R .
C33 C 0.2045(5) 0.0768(4) 0.2000(3) 0.0375(18) Uani 1 1 d . .
C34 C 0.1246(6) 0.0630(4) 0.1636(3) 0.048(2) Uani 1 1 d . .
H34A H 0.0657 0.0428 0.1749 0.058 Uiso 1 1 calc R .
C35 C 0.1324(6) 0.0794(5) 0.1096(3) 0.054(2) Uani 1 1 d . .
H35A H 0.0785 0.0695 0.0847 0.065 Uiso 1 1 calc R .
C36 C 0.1956(5) 0.0637(4) 0.2607(3) 0.0368(18) Uani 1 1 d . .
C37 C 0.0214(6) 0.4922(4) 0.3211(4) 0.051(2) Uani 1 1 d . .
C38 C 0.0533(7) 0.4439(5) 0.2839(5) 0.077(3) Uani 1 1 d . .
H38A H 0.1142 0.4555 0.2720 0.092 Uiso 1 1 calc R .
C39 C -0.0033(9) 0.3791(6) 0.2640(6) 0.116(5) Uani 1 1 d . .
H39A H 0.0186 0.3469 0.2376 0.139 Uiso 1 1 calc R .
C40 C -0.0952(8) 0.3597(6) 0.2828(6) 0.108(5) Uani 1 1 d . .
H40A H -0.1333 0.3149 0.2699 0.129 Uiso 1 1 calc R .
C41 C -0.1260(8) 0.4076(6) 0.3197(6) 0.099(4) Uani 1 1 d . .
H41A H -0.1869 0.3964 0.3318 0.119 Uiso 1 1 calc R .
C42 C -0.0681(6) 0.4726(5) 0.3396(5) 0.070(3) Uani 1 1 d . .
H42A H -0.0895 0.5047 0.3664 0.084 Uiso 1 1 calc R .
C43 C 0.0558(5) 0.6034(4) 0.4186(3) 0.0415(19) Uani 1 1 d . .
C44 C 0.0858(6) 0.5749(5) 0.4609(4) 0.058(2) Uani 1 1 d . .
H44A H 0.1253 0.5461 0.4516 0.070 Uiso 1 1 calc R .
C45 C 0.0572(7) 0.5894(6) 0.5171(4) 0.076(3) Uani 1 1 d . .
H45A H 0.0767 0.5700 0.5452 0.092 Uiso 1 1 calc R .
C46 C 0.0005(7) 0.6321(6) 0.5303(5) 0.082(3) Uani 1 1 d . .
H46A H -0.0180 0.6423 0.5679 0.099 Uiso 1 1 calc R .
C47 C -0.0303(7) 0.6608(6) 0.4890(4) 0.078(3) Uani 1 1 d . .
H47A H -0.0694 0.6898 0.4988 0.094 Uiso 1 1 calc R .
C48 C -0.0027(6) 0.6463(5) 0.4326(4) 0.066(3) Uani 1 1 d . .
H48A H -0.0234 0.6653 0.4045 0.079 Uiso 1 1 calc R .
C49 C 0.0538(6) 0.6290(5) 0.3036(4) 0.055(2) Uani 1 1 d . .
C50 C -0.0112(8) 0.6004(6) 0.2572(4) 0.081(3) Uani 1 1 d . .
H50A H -0.0382 0.5530 0.2475 0.097 Uiso 1 1 calc R .
C51 C -0.0382(10) 0.6413(7) 0.2236(6) 0.114(5) Uani 1 1 d . .
H51A H -0.0805 0.6208 0.1910 0.137 Uiso 1 1 calc R .
C52 C -0.0028(8) 0.7097(7) 0.2385(5) 0.101(4) Uani 1 1 d . .
H52A H -0.0227 0.7365 0.2170 0.121 Uiso 1 1 calc R .
C53 C 0.0624(7) 0.7410(6) 0.2851(5) 0.076(3) Uani 1 1 d . .
H53A H 0.0890 0.7884 0.2944 0.092 Uiso 1 1 calc R .
C54 C 0.0877(7) 0.6996(5) 0.3182(4) 0.061(2) Uani 1 1 d . .
H54A H 0.1289 0.7205 0.3513 0.073 Uiso 1 1 calc R .
C55 C 0.7082(5) 0.6682(4) 0.3726(3) 0.0389(18) Uani 1 1 d . .
C56 C 0.7074(6) 0.7096(5) 0.4257(4) 0.064(3) Uani 1 1 d . .
H56A H 0.6592 0.6969 0.4492 0.076 Uiso 1 1 calc R .
C57 C 0.7768(7) 0.7703(5) 0.4452(4) 0.080(3) Uani 1 1 d . .
H57A H 0.7743 0.7984 0.4815 0.096 Uiso 1 1 calc R .
C58 C 0.8492(7) 0.7898(5) 0.4123(4) 0.072(3) Uani 1 1 d . .
H58A H 0.8956 0.8311 0.4254 0.087 Uiso 1 1 calc R .
C59 C 0.8519(7) 0.7477(5) 0.3604(4) 0.073(3) Uani 1 1 d . .
H59A H 0.9018 0.7598 0.3378 0.087 Uiso 1 1 calc R .
C60 C 0.7831(6) 0.6876(5) 0.3402(4) 0.058(2) Uani 1 1 d . .
H60A H 0.7867 0.6595 0.3041 0.069 Uiso 1 1 calc R .
C61 C 0.6449(6) 0.5513(4) 0.2784(3) 0.047(2) Uani 1 1 d . .
C62 C 0.6280(7) 0.5809(5) 0.2330(4) 0.067(3) Uani 1 1 d . .
H62A H 0.6000 0.6171 0.2405 0.080 Uiso 1 1 calc R .
C63 C 0.6514(8) 0.5581(6) 0.1787(4) 0.088(4) Uani 1 1 d . .
H63A H 0.6406 0.5789 0.1494 0.106 Uiso 1 1 calc R .
C64 C 0.6913(10) 0.5038(8) 0.1672(5) 0.116(5) Uani 1 1 d . .
H64A H 0.7078 0.4879 0.1299 0.139 Uiso 1 1 calc R .
C65 C 0.7065(11) 0.4732(8) 0.2100(6) 0.125(5) Uani 1 1 d . .
H65A H 0.7320 0.4358 0.2016 0.150 Uiso 1 1 calc R .
C66 C 0.6845(8) 0.4974(6) 0.2664(4) 0.087(4) Uani 1 1 d . .
H66A H 0.6966 0.4769 0.2957 0.104 Uiso 1 1 calc R .
C67 C 0.6507(6) 0.5332(4) 0.3945(3) 0.046(2) Uani 1 1 d . .
C68 C 0.7322(7) 0.5531(5) 0.4296(4) 0.068(3) Uani 1 1 d . .
H68A H 0.7732 0.5964 0.4323 0.082 Uiso 1 1 calc R .
C69 C 0.7552(8) 0.5111(6) 0.4609(5) 0.084(3) Uani 1 1 d . .
H69A H 0.8121 0.5258 0.4837 0.101 Uiso 1 1 calc R .
C70 C 0.6961(7) 0.4484(6) 0.4591(4) 0.079(3) Uani 1 1 d . .
H70A H 0.7104 0.4211 0.4823 0.094 Uiso 1 1 calc R .
C71 C 0.6161(7) 0.4259(6) 0.4233(5) 0.083(3) Uani 1 1 d . .
H71A H 0.5770 0.3818 0.4200 0.100 Uiso 1 1 calc R .
C72 C 0.5919(6) 0.4685(5) 0.3915(4) 0.067(3) Uani 1 1 d . .
H72A H 0.5356 0.4533 0.3680 0.080 Uiso 1 1 calc R .
C73 C -0.0264(6) 0.2836(5) 0.0076(4) 0.062(3) Uani 1 1 d . .
C74 C -0.0814(11) 0.2884(7) 0.0531(5) 0.124(5) Uani 1 1 d . .
H74A H -0.1151 0.2483 0.0629 0.149 Uiso 1 1 calc R .
C75 C -0.0886(12) 0.3528(9) 0.0858(8) 0.149(6) Uiso 1 1 d . .
H75A H -0.1264 0.3565 0.1169 0.178 Uiso 1 1 calc R .
C76 C -0.0378(12) 0.4079(10) 0.0693(7) 0.142(6) Uiso 1 1 d . .
H76A H -0.0414 0.4504 0.0912 0.170 Uiso 1 1 calc R .
C77 C 0.0183(10) 0.4096(7) 0.0245(6) 0.112(5) Uani 1 1 d . .
H77A H 0.0510 0.4498 0.0146 0.134 Uiso 1 1 calc R .
C78 C 0.0210(8) 0.3437(5) -0.0048(5) 0.083(3) Uani 1 1 d . .
H78A H 0.0590 0.3406 -0.0358 0.100 Uiso 1 1 calc R .
C79 C -0.0871(6) 0.1931(5) -0.1026(3) 0.048(2) Uani 1 1 d . .
C80 C -0.0930(6) 0.1372(5) -0.1474(4) 0.061(3) Uani 1 1 d . .
H80A H -0.0570 0.1071 -0.1445 0.073 Uiso 1 1 calc R .
C81 C -0.1515(7) 0.1245(5) -0.1970(4) 0.072(3) Uani 1 1 d . .
H81A H -0.1565 0.0851 -0.2263 0.086 Uiso 1 1 calc R .
C82 C -0.2022(7) 0.1697(6) -0.2031(4) 0.071(3) Uani 1 1 d . .
H82A H -0.2399 0.1621 -0.2370 0.085 Uiso 1 1 calc R .
C83 C -0.1969(7) 0.2256(6) -0.1593(4) 0.072(3) Uani 1 1 d . .
H83A H -0.2318 0.2561 -0.1632 0.086 Uiso 1 1 calc R .
C84 C -0.1411(6) 0.2377(5) -0.1098(4) 0.062(3) Uani 1 1 d . .
H84A H -0.1387 0.2763 -0.0801 0.074 Uiso 1 1 calc R .
C85 C -0.0929(6) 0.1365(5) -0.0031(4) 0.053(2) Uani 1 1 d . .
C86 C -0.0582(7) 0.1259(6) 0.0471(4) 0.080(3) Uani 1 1 d . .
H86A H 0.0023 0.1506 0.0633 0.096 Uiso 1 1 calc R .
C87 C -0.1158(8) 0.0765(6) 0.0740(5) 0.090(4) Uani 1 1 d . .
H87A H -0.0932 0.0700 0.1085 0.108 Uiso 1 1 calc R .
C88 C -0.2021(7) 0.0395(6) 0.0503(5) 0.079(3) Uani 1 1 d . .
H88A H -0.2378 0.0060 0.0674 0.095 Uiso 1 1 calc R .
C89 C -0.2369(8) 0.0506(6) 0.0023(5) 0.095(4) Uani 1 1 d . .
H89A H -0.2979 0.0261 -0.0131 0.114 Uiso 1 1 calc R .
C90 C -0.1824(7) 0.0991(6) -0.0253(5) 0.077(3) Uani 1 1 d . .
H90A H -0.2075 0.1058 -0.0590 0.093 Uiso 1 1 calc R .
C91 C 0.5830(7) 0.2696(5) -0.0661(5) 0.069(3) Uani 1 1 d . .
C92 C 0.5667(8) 0.2688(7) -0.1241(5) 0.094(4) Uani 1 1 d . .
H92A H 0.5189 0.2338 -0.1473 0.113 Uiso 1 1 calc R .
C93 C 0.6235(11) 0.3220(8) -0.1483(7) 0.124(5) Uiso 1 1 d . .
H93A H 0.6134 0.3233 -0.1867 0.149 Uiso 1 1 calc R .
C94 C 0.6911(12) 0.3689(10) -0.1127(8) 0.144(6) Uiso 1 1 d . .
H94A H 0.7264 0.4041 -0.1282 0.173 Uiso 1 1 calc R .
C95 C 0.7162(13) 0.3727(10) -0.0561(8) 0.152(6) Uiso 1 1 d . .
H95A H 0.7675 0.4065 -0.0350 0.182 Uiso 1 1 calc R .
C96 C 0.6552(9) 0.3186(6) -0.0305(7) 0.111(5) Uani 1 1 d . .
H96A H 0.6657 0.3181 0.0082 0.133 Uiso 1 1 calc R .
C97 C 0.5209(6) 0.1230(5) -0.0676(3) 0.051(2) Uani 1 1 d . .
C98 C 0.5899(6) 0.1146(5) -0.1062(4) 0.067(3) Uani 1 1 d . .
H98A H 0.6284 0.1523 -0.1174 0.080 Uiso 1 1 calc R .
C99 C 0.6001(8) 0.0477(6) -0.1282(5) 0.089(4) Uani 1 1 d . .
H99A H 0.6462 0.0406 -0.1535 0.107 Uiso 1 1 calc R .
C100 C 0.5411(7) -0.0068(5) -0.1115(5) 0.080(3) Uani 1 1 d . .
H10A H 0.5484 -0.0508 -0.1256 0.096 Uiso 1 1 calc R .
C101 C 0.4745(7) 0.0011(6) -0.0762(5) 0.079(3) Uani 1 1 d . .
H10B H 0.4348 -0.0371 -0.0665 0.094 Uiso 1 1 calc R .
C102 C 0.4632(6) 0.0660(5) -0.0533(4) 0.058(2) Uani 1 1 d . .
H10C H 0.4163 0.0711 -0.0282 0.070 Uiso 1 1 calc R .
C103 C 0.5521(6) 0.2174(5) 0.0382(4) 0.063(3) Uani 1 1 d . .
C104 C 0.6259(7) 0.1921(7) 0.0493(4) 0.085(4) Uani 1 1 d . .
H10D H 0.6505 0.1679 0.0180 0.102 Uiso 1 1 calc R .
C105 C 0.6656(9) 0.2001(8) 0.1036(5) 0.112(5) Uani 1 1 d . .
H10E H 0.7152 0.1813 0.1086 0.134 Uiso 1 1 calc R .
C106 C 0.6331(9) 0.2351(9) 0.1494(6) 0.132(6) Uani 1 1 d . .
H10F H 0.6585 0.2403 0.1868 0.158 Uiso 1 1 calc R .
C107 C 0.5601(10) 0.2638(9) 0.1400(5) 0.141(7) Uani 1 1 d . .
H10G H 0.5393 0.2905 0.1716 0.169 Uiso 1 1 calc R .
C108 C 0.5173(8) 0.2539(7) 0.0849(4) 0.089(4) Uani 1 1 d . .
H10H H 0.4664 0.2715 0.0797 0.107 Uiso 1 1 calc R .
C109 C -0.0921(6) 0.0983(4) 0.2882(3) 0.048(2) Uani 1 1 d . .
C110 C -0.0203(7) 0.1463(5) 0.2709(4) 0.060(2) Uani 1 1 d . .
H11A H 0.0410 0.1559 0.2874 0.072 Uiso 1 1 calc R .
C111 C -0.0379(8) 0.1808(6) 0.2291(5) 0.085(3) Uani 1 1 d . .
H11B H 0.0112 0.2108 0.2161 0.102 Uiso 1 1 calc R .
C112 C -0.1325(10) 0.1685(7) 0.2075(5) 0.108(5) Uani 1 1 d . .
H11C H -0.1468 0.1933 0.1821 0.130 Uiso 1 1 calc R .
C113 C -0.2030(9) 0.1202(7) 0.2237(5) 0.109(5) Uani 1 1 d . .
H11D H -0.2645 0.1105 0.2077 0.131 Uiso 1 1 calc R .
C114 C -0.1834(7) 0.0861(6) 0.2634(5) 0.083(3) Uani 1 1 d . .
H11E H -0.2325 0.0538 0.2742 0.100 Uiso 1 1 calc R .
C115 C -0.1127(5) 0.1073(4) 0.4079(3) 0.046(2) Uani 1 1 d . .
C116 C -0.1143(6) 0.0871(6) 0.4609(4) 0.064(3) Uani 1 1 d . .
H11F H -0.0990 0.0467 0.4628 0.077 Uiso 1 1 calc R .
C117 C -0.1387(8) 0.1273(7) 0.5100(4) 0.086(4) Uani 1 1 d . .
H11G H -0.1379 0.1149 0.5452 0.103 Uiso 1 1 calc R .
C118 C -0.1637(8) 0.1848(6) 0.5068(5) 0.094(4) Uani 1 1 d . .
H11H H -0.1821 0.2107 0.5399 0.113 Uiso 1 1 calc R .
C119 C -0.1626(8) 0.2057(6) 0.4560(5) 0.086(3) Uani 1 1 d . .
H11I H -0.1786 0.2461 0.4549 0.103 Uiso 1 1 calc R .
C120 C -0.1379(7) 0.1669(5) 0.4068(4) 0.066(3) Uani 1 1 d . .
H12A H -0.1380 0.1808 0.3722 0.079 Uiso 1 1 calc R .
C121 C -0.1543(5) -0.0255(4) 0.3272(3) 0.046(2) Uani 1 1 d . .
C122 C -0.1413(7) -0.0695(5) 0.2767(4) 0.065(3) Uani 1 1 d . .
H12B H -0.0926 -0.0548 0.2540 0.079 Uiso 1 1 calc R .
C123 C -0.2011(8) -0.1356(6) 0.2599(5) 0.088(4) Uani 1 1 d . .
H12C H -0.1918 -0.1647 0.2256 0.106 Uiso 1 1 calc R .
C124 C -0.2732(8) -0.1595(6) 0.2921(5) 0.085(3) Uani 1 1 d . .
H12D H -0.3124 -0.2041 0.2799 0.102 Uiso 1 1 calc R .
C125 C -0.2863(7) -0.1173(6) 0.3416(6) 0.093(4) Uani 1 1 d . .
H12E H -0.3336 -0.1335 0.3646 0.112 Uiso 1 1 calc R .
C126 C -0.2300(6) -0.0497(5) 0.3588(4) 0.067(3) Uani 1 1 d . .
H12F H -0.2429 -0.0203 0.3918 0.081 Uiso 1 1 calc R .
C127 C 0.5117(6) 0.1704(4) 0.3509(4) 0.050(2) Uani 1 1 d . .
C128 C 0.4629(7) 0.2020(5) 0.3198(4) 0.059(2) Uani 1 1 d . .
H12G H 0.3979 0.1847 0.3116 0.071 Uiso 1 1 calc R .
C129 C 0.5108(8) 0.2585(6) 0.3012(4) 0.082(3) Uani 1 1 d . .
H12H H 0.4773 0.2795 0.2808 0.098 Uiso 1 1 calc R .
C130 C 0.6080(9) 0.2852(6) 0.3119(5) 0.102(4) Uani 1 1 d . .
H13A H 0.6395 0.3233 0.2986 0.122 Uiso 1 1 calc R .
C131 C 0.6575(9) 0.2536(7) 0.3430(6) 0.111(5) Uani 1 1 d . .
H13B H 0.7229 0.2694 0.3499 0.133 Uiso 1 1 calc R .
C132 C 0.6079(7) 0.1994(6) 0.3629(5) 0.094(4) Uani 1 1 d . .
H13C H 0.6406 0.1807 0.3859 0.113 Uiso 1 1 calc R .
C133 C 0.4933(5) 0.0269(4) 0.3266(3) 0.045(2) Uani 1 1 d . .
C134 C 0.5382(6) 0.0375(5) 0.2774(4) 0.060(3) Uani 1 1 d . .
H13D H 0.5510 0.0803 0.2685 0.073 Uiso 1 1 calc R .
C135 C 0.5633(8) -0.0157(7) 0.2421(5) 0.090(4) Uani 1 1 d . .
H13E H 0.5942 -0.0088 0.2091 0.108 Uiso 1 1 calc R .
C136 C 0.5439(8) -0.0792(7) 0.2542(5) 0.094(4) Uani 1 1 d . .
H13F H 0.5623 -0.1147 0.2296 0.113 Uiso 1 1 calc R .
C137 C 0.4979(8) -0.0911(6) 0.3018(5) 0.086(3) Uani 1 1 d . .
H13G H 0.4838 -0.1346 0.3094 0.103 Uiso 1 1 calc R .
C138 C 0.4727(7) -0.0381(5) 0.3386(5) 0.068(3) Uani 1 1 d . .
H13H H 0.4419 -0.0455 0.3715 0.082 Uiso 1 1 calc R .
C139 C 0.5107(5) 0.1070(4) 0.4454(3) 0.045(2) Uani 1 1 d . .
C140 C 0.5737(7) 0.0728(5) 0.4598(4) 0.067(3) Uani 1 1 d . .
H14A H 0.5884 0.0385 0.4315 0.081 Uiso 1 1 calc R .
C141 C 0.6149(8) 0.0891(7) 0.5156(5) 0.091(4) Uani 1 1 d . .
H14B H 0.6569 0.0659 0.5252 0.109 Uiso 1 1 calc R .
C142 C 0.5933(9) 0.1398(6) 0.5566(5) 0.094(4) Uani 1 1 d . .
H14C H 0.6213 0.1514 0.5942 0.113 Uiso 1 1 calc R .
C143 C 0.5323(8) 0.1729(5) 0.5430(4) 0.077(3) Uani 1 1 d . .
H14D H 0.5185 0.2075 0.5714 0.092 Uiso 1 1 calc R .
C144 C 0.4903(7) 0.1568(5) 0.4885(4) 0.061(2) Uani 1 1 d . .
H14E H 0.4472 0.1798 0.4801 0.073 Uiso 1 1 calc R .
C1S C 0.5992(15) 0.5133(16) 0.0164(11) 0.417(13) Uiso 0.25 1 d PD 1
Cl1S Cl 0.510(2) 0.5489(15) 0.0264(12) 0.469(16) Uiso 0.50 1 d PD 1
C2S C 0.510(2) 0.5489(15) 0.0264(12) 0.469(16) Uiso 0.25 1 d P 2
Cl2S Cl 0.5992(15) 0.5133(16) 0.0164(11) 0.417(13) Uiso 0.50 1 d P 2
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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Ru1 C2 90.0(4) . .
C1 Ru1 O13 176.1(3) . .
C2 Ru1 O13 90.6(3) . .
C1 Ru1 O17 95.1(3) . .
C2 Ru1 O17 174.0(3) . .
O13 Ru1 O17 84.1(2) . .
C1 Ru1 P1 91.4(2) . .
C2 Ru1 P1 96.1(2) . .
O13 Ru1 P1 92.30(16) . .
O17 Ru1 P1 86.92(15) . .
C1 Ru1 Ru2 92.9(2) . .
C2 Ru1 Ru2 92.7(2) . .
O13 Ru1 Ru2 83.29(15) . .
O17 Ru1 Ru2 83.92(14) . .
P1 Ru1 Ru2 170.19(6) . .
C3 Ru2 C4 92.5(3) . .
C3 Ru2 O14 173.4(3) . .
C4 Ru2 O14 92.8(3) . .
C3 Ru2 O18 89.5(3) . .
C4 Ru2 O18 175.1(3) . .
O14 Ru2 O18 84.9(2) . .
C3 Ru2 P2 93.9(2) . .
C4 Ru2 P2 90.7(3) . .
O14 Ru2 P2 89.94(15) . .
O18 Ru2 P2 93.57(15) . .
C3 Ru2 Ru1 93.0(2) . .
C4 Ru2 Ru1 93.4(3) . .
O14 Ru2 Ru1 82.88(14) . .
O18 Ru2 Ru1 82.11(14) . .
P2 Ru2 Ru1 171.91(5) . .
C5 Ru3 C6 91.7(4) . .
C5 Ru3 O15 174.0(3) . .
C6 Ru3 O15 93.0(3) . .
C5 Ru3 O21 90.8(3) . .
C6 Ru3 O21 175.5(3) . .
O15 Ru3 O21 84.3(2) . .
C5 Ru3 P3 94.1(3) . .
C6 Ru3 P3 90.2(3) . .
O15 Ru3 P3 89.61(16) . .
O21 Ru3 P3 93.37(15) . .
C5 Ru3 Ru4 93.3(3) . .
C6 Ru3 Ru4 93.3(3) . .
O15 Ru3 Ru4 82.74(15) . .
O21 Ru3 Ru4 82.80(15) . .
P3 Ru3 Ru4 171.74(6) . .
C7 Ru4 C8 88.7(4) . .
C7 Ru4 O16 175.1(3) . .
C8 Ru4 O16 92.5(3) . .
C7 Ru4 O22 95.5(3) . .
C8 Ru4 O22 174.2(3) . .
O16 Ru4 O22 83.0(2) . .
C7 Ru4 P4 92.0(3) . .
C8 Ru4 P4 96.1(3) . .
O16 Ru4 P4 92.60(16) . .
O22 Ru4 P4 87.82(15) . .
C7 Ru4 Ru3 91.9(3) . .
C8 Ru4 Ru3 91.7(3) . .
O16 Ru4 Ru3 83.38(15) . .
O22 Ru4 Ru3 84.06(14) . .
P4 Ru4 Ru3 171.32(6) . .
C10 Ru5 C9 87.0(3) . .
C10 Ru5 O19 93.8(3) . .
C9 Ru5 O19 178.2(3) . .
C10 Ru5 O23 174.4(3) . .
C9 Ru5 O23 93.7(3) . .
O19 Ru5 O23 85.3(2) . .
C10 Ru5 P5 96.6(2) . .
C9 Ru5 P5 94.1(3) . .
O19 Ru5 P5 87.39(14) . .
O23 Ru5 P5 88.89(13) . .
C10 Ru5 Ru6 89.7(2) . .
C9 Ru5 Ru6 95.8(2) . .
O19 Ru5 Ru6 82.67(13) . .
O23 Ru5 Ru6 84.66(13) . .
P5 Ru5 Ru6 168.55(5) . .
C11 Ru6 C12 87.5(3) . .
C11 Ru6 O24 95.3(3) . .
C12 Ru6 O24 176.7(3) . .
C11 Ru6 O20 175.1(3) . .
C12 Ru6 O20 92.0(3) . .
O24 Ru6 O20 85.0(2) . .
C11 Ru6 P6 96.2(3) . .
C12 Ru6 P6 94.1(2) . .
O24 Ru6 P6 87.29(14) . .
O20 Ru6 P6 88.61(14) . .
C11 Ru6 Ru5 91.7(2) . .
C12 Ru6 Ru5 95.9(2) . .
O24 Ru6 Ru5 82.40(13) . .
O20 Ru6 Ru5 83.54(13) . .
P6 Ru6 Ru5 167.52(6) . .
C49 P1 C37 104.7(4) . .
C49 P1 C43 105.4(4) . .
C37 P1 C43 100.0(4) . .
C49 P1 Ru1 113.6(3) . .
C37 P1 Ru1 120.4(3) . .
C43 P1 Ru1 111.1(2) . .
C61 P2 C55 102.6(4) . .
C61 P2 C67 103.4(4) . .
C55 P2 C67 103.3(4) . .
C61 P2 Ru2 114.7(3) . .
C55 P2 Ru2 113.0(3) . .
C67 P2 Ru2 118.0(3) . .
C73 P3 C79 102.4(4) . .
C73 P3 C85 104.8(4) . .
C79 P3 C85 102.5(4) . .
C73 P3 Ru3 113.6(3) . .
C79 P3 Ru3 114.2(3) . .
C85 P3 Ru3 117.5(3) . .
C97 P4 C103 98.7(4) . .
C97 P4 C91 106.8(4) . .
C103 P4 C91 105.6(5) . .
C97 P4 Ru4 111.2(3) . .
C103 P4 Ru4 119.3(3) . .
C91 P4 Ru4 113.7(3) . .
C115 P5 C121 106.2(4) . .
C115 P5 C109 102.1(4) . .
C121 P5 C109 103.2(4) . .
C115 P5 Ru5 113.3(3) . .
C121 P5 Ru5 112.1(3) . .
C109 P5 Ru5 118.6(3) . .
C139 P6 C133 105.8(4) . .
C139 P6 C127 102.3(4) . .
C133 P6 C127 101.8(4) . .
C139 P6 Ru6 112.1(3) . .
C133 P6 Ru6 113.9(3) . .
C127 P6 Ru6 119.4(3) . .
C13 O13 Ru1 122.7(5) . .
C13 O14 Ru2 123.4(5) . .
C20 O15 Ru3 124.4(5) . .
C20 O16 Ru4 122.4(5) . .
C21 O17 Ru1 122.0(5) . .
C21 O18 Ru2 125.1(5) . .
C28 O19 Ru5 123.8(5) . .
C28 O20 Ru6 121.6(4) . .
C29 O21 Ru3 124.1(5) . .
C29 O22 Ru4 121.8(5) . .
C36 O23 Ru5 118.7(4) . .
C36 O24 Ru6 124.0(5) . .
O1 C1 Ru1 179.7(8) . .
O2 C2 Ru1 178.1(9) . .
O3 C3 Ru2 176.7(7) . .
O4 C4 Ru2 178.0(8) . .
O5 C5 Ru3 176.8(9) . .
O6 C6 Ru3 179.1(9) . .
O7 C7 Ru4 179.0(8) . .
O8 C8 Ru4 178.1(9) . .
O9 C9 Ru5 178.6(8) . .
O10 C10 Ru5 178.1(7) . .
O11 C11 Ru6 177.7(7) . .
O12 C12 Ru6 177.3(7) . .
O14 C13 O13 127.1(7) . .
O14 C13 C14 116.5(7) . .
O13 C13 C14 116.4(7) . .
C19 C14 C15 120.0(7) . .
C19 C14 C13 121.0(7) . .
C15 C14 C13 119.0(7) . .
C14 C15 C16 119.1(8) . .
C17 C16 C15 120.5(8) . .
C16 C17 C18 120.8(7) . .
C16 C17 C20 120.9(7) . .
C18 C17 C20 118.3(8) . .
C17 C18 C19 119.3(8) . .
C14 C19 C18 120.1(8) . .
O15 C20 O16 126.4(7) . .
O15 C20 C17 117.2(7) . .
O16 C20 C17 116.3(7) . .
O18 C21 O17 126.0(7) . .
O18 C21 C22 116.6(7) . .
O17 C21 C22 117.4(7) . .
C23 C22 C27 118.6(7) . .
C23 C22 C21 121.4(7) . .
C27 C22 C21 120.0(7) . .
C22 C23 C24 121.3(8) . .
C25 C24 C23 119.1(7) . .
C26 C25 C24 120.1(7) . .
C26 C25 C28 121.1(7) . .
C24 C25 C28 118.8(7) . .
C25 C26 C27 120.1(7) . .
C26 C27 C22 120.6(7) . .
O19 C28 O20 125.4(7) . .
O19 C28 C25 116.9(7) . .
O20 C28 C25 117.7(7) . .
O21 C29 O22 126.7(7) . .
O21 C29 C30 116.6(7) . .
O22 C29 C30 116.6(7) . .
C31 C30 C35 119.3(7) . .
C31 C30 C29 120.8(7) . .
C35 C30 C29 119.7(7) . .
C30 C31 C32 120.7(8) . .
C31 C32 C33 120.2(8) . .
C34 C33 C32 119.5(7) . .
C34 C33 C36 119.8(7) . .
C32 C33 C36 120.7(7) . .
C33 C34 C35 119.6(7) . .
C30 C35 C34 120.7(7) . .
O24 C36 O23 127.0(6) . .
O24 C36 C33 116.5(7) . .
O23 C36 C33 116.5(7) . .
C38 C37 C42 118.4(9) . .
C38 C37 P1 119.9(7) . .
C42 C37 P1 121.8(7) . .
C39 C38 C37 120.3(10) . .
C38 C39 C40 120.8(12) . .
C41 C40 C39 118.4(11) . .
C40 C41 C42 120.0(11) . .
C41 C42 C37 121.9(10) . .
C48 C43 C44 119.7(8) . .
C48 C43 P1 124.1(7) . .
C44 C43 P1 116.2(6) . .
C43 C44 C45 120.4(9) . .
C46 C45 C44 119.3(10) . .
C45 C46 C47 121.3(10) . .
C46 C47 C48 119.9(10) . .
C43 C48 C47 119.4(10) . .
C50 C49 C54 117.3(9) . .
C50 C49 P1 123.8(8) . .
C54 C49 P1 118.9(7) . .
C49 C50 C51 121.1(12) . .
C52 C51 C50 119.9(13) . .
C51 C52 C53 121.2(12) . .
C52 C53 C54 118.0(11) . .
C49 C54 C53 122.3(10) . .
C56 C55 C60 117.6(8) . .
C56 C55 P2 118.4(6) . .
C60 C55 P2 123.8(6) . .
C55 C56 C57 121.0(9) . .
C58 C57 C56 121.0(9) . .
C59 C58 C57 118.3(9) . .
C58 C59 C60 121.5(9) . .
C59 C60 C55 120.7(9) . .
C66 C61 C62 118.4(8) . .
C66 C61 P2 122.5(7) . .
C62 C61 P2 119.0(7) . .
C63 C62 C61 121.6(10) . .
C62 C63 C64 119.4(11) . .
C65 C64 C63 120.2(11) . .
C64 C65 C66 120.7(13) . .
C61 C66 C65 119.6(11) . .
C68 C67 C72 117.5(8) . .
C68 C67 P2 123.7(7) . .
C72 C67 P2 118.8(7) . .
C67 C68 C69 121.7(10) . .
C70 C69 C68 120.7(10) . .
C71 C70 C69 119.2(10) . .
C70 C71 C72 120.3(11) . .
C67 C72 C71 120.4(9) . .
C74 C73 C78 116.7(11) . .
C74 C73 P3 122.7(9) . .
C78 C73 P3 120.5(8) . .
C73 C74 C75 121.5(15) . .
C76 C75 C74 115.8(18) . .
C75 C76 C77 128.1(19) . .
C76 C77 C78 111.7(15) . .
C73 C78 C77 126.2(13) . .
C80 C79 C84 117.0(8) . .
C80 C79 P3 118.8(7) . .
C84 C79 P3 124.1(7) . .
C79 C80 C81 121.3(9) . .
C82 C81 C80 120.2(9) . .
C83 C82 C81 119.4(9) . .
C82 C83 C84 120.8(10) . .
C83 C84 C79 121.2(9) . .
C90 C85 C86 118.2(9) . .
C90 C85 P3 123.5(7) . .
C86 C85 P3 118.2(7) . .
C85 C86 C87 119.3(10) . .
C88 C87 C86 120.9(11) . .
C89 C88 C87 120.1(11) . .
C88 C89 C90 120.7(11) . .
C85 C90 C89 120.8(10) . .
C96 C91 C92 122.3(11) . .
C96 C91 P4 119.1(9) . .
C92 C91 P4 118.6(9) . .
C91 C92 C93 120.0(14) . .
C94 C93 C92 116.1(16) . .
C93 C94 C95 128.6(19) . .
C94 C95 C96 115.2(18) . .
C91 C96 C95 117.6(15) . .
C102 C97 C98 119.3(9) . .
C102 C97 P4 117.4(7) . .
C98 C97 P4 123.3(7) . .
C97 C98 C99 118.5(10) . .
C100 C99 C98 119.1(10) . .
C101 C100 C99 122.2(11) . .
C100 C101 C102 120.3(11) . .
C97 C102 C101 120.6(9) . .
C104 C103 C108 117.5(9) . .
C104 C103 P4 122.5(7) . .
C108 C103 P4 120.0(8) . .
C105 C104 C103 123.9(11) . .
C106 C105 C104 119.7(12) . .
C105 C106 C107 118.4(12) . .
C108 C107 C106 122.1(12) . .
C103 C108 C107 118.3(11) . .
C110 C109 C114 117.7(8) . .
C110 C109 P5 121.1(7) . .
C114 C109 P5 120.9(7) . .
C109 C110 C111 121.5(10) . .
C110 C111 C112 118.1(10) . .
C113 C112 C111 120.2(11) . .
C114 C113 C112 120.3(12) . .
C113 C114 C109 122.0(11) . .
C120 C115 C116 118.2(8) . .
C120 C115 P5 123.2(7) . .
C116 C115 P5 118.4(7) . .
C117 C116 C115 119.7(10) . .
C118 C117 C116 120.1(11) . .
C117 C118 C119 121.5(11) . .
C118 C119 C120 119.5(11) . .
C119 C120 C115 121.0(10) . .
C122 C121 C126 117.7(9) . .
C122 C121 P5 116.1(6) . .
C126 C121 P5 126.2(7) . .
C121 C122 C123 119.7(9) . .
C124 C123 C122 122.2(11) . .
C125 C124 C123 118.7(11) . .
C124 C125 C126 120.8(10) . .
C125 C126 C121 120.8(10) . .
C132 C127 C128 117.3(8) . .
C132 C127 P6 121.4(8) . .
C128 C127 P6 121.3(6) . .
C129 C128 C127 119.9(9) . .
C128 C129 C130 121.7(11) . .
C129 C130 C131 118.7(11) . .
C132 C131 C130 118.4(12) . .
C131 C132 C127 123.8(12) . .
C134 C133 C138 119.8(8) . .
C134 C133 P6 122.6(7) . .
C138 C133 P6 117.5(6) . .
C135 C134 C133 118.9(11) . .
C134 C135 C136 121.2(11) . .
C137 C136 C135 120.7(11) . .
C136 C137 C138 119.3(11) . .
C137 C138 C133 120.0(10) . .
C144 C139 C140 117.9(8) . .
C144 C139 P6 115.5(7) . .
C140 C139 P6 126.5(7) . .
C141 C140 C139 120.5(10) . .
C142 C141 C140 119.2(11) . .
C143 C142 C141 120.6(11) . .
C142 C143 C144 120.8(11) . .
C143 C144 C139 120.9(10) . .
Cl1S C1S Cl1S 71(2) . 2_665
C1S Cl1S C1S 109(2) . 2_665
C1S Cl1S Cl1S 59.5(15) . 2_665
C1S Cl1S Cl1S 49.3(12) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.825(9) .
Ru1 C2 1.848(9) .
Ru1 O13 2.096(5) .
Ru1 O17 2.134(5) .
Ru1 P1 2.452(2) .
Ru1 Ru2 2.7438(8) .
Ru2 C3 1.802(8) .
Ru2 C4 1.864(9) .
Ru2 O14 2.090(5) .
Ru2 O18 2.132(5) .
Ru2 P2 2.444(2) .
Ru3 C5 1.797(9) .
Ru3 C6 1.847(10) .
Ru3 O15 2.088(5) .
Ru3 O21 2.136(5) .
Ru3 P3 2.447(2) .
Ru3 Ru4 2.7417(8) .
Ru4 C7 1.810(9) .
Ru4 C8 1.856(10) .
Ru4 O16 2.108(5) .
Ru4 O22 2.145(5) .
Ru4 P4 2.461(2) .
Ru5 C10 1.838(8) .
Ru5 C9 1.842(8) .
Ru5 O19 2.122(5) .
Ru5 O23 2.144(4) .
Ru5 P5 2.438(2) .
Ru5 Ru6 2.7270(8) .
Ru6 C11 1.816(9) .
Ru6 C12 1.846(8) .
Ru6 O24 2.120(5) .
Ru6 O20 2.131(5) .
Ru6 P6 2.440(2) .
P1 C49 1.809(9) .
P1 C37 1.824(9) .
P1 C43 1.832(7) .
P2 C61 1.809(8) .
P2 C55 1.820(8) .
P2 C67 1.842(8) .
P3 C73 1.808(9) .
P3 C79 1.815(8) .
P3 C85 1.847(9) .
P4 C97 1.809(9) .
P4 C103 1.821(9) .
P4 C91 1.835(10) .
P5 C115 1.798(8) .
P5 C121 1.805(8) .
P5 C109 1.837(8) .
P6 C139 1.812(8) .
P6 C133 1.817(8) .
P6 C127 1.837(8) .
O1 C1 1.141(9) .
O2 C2 1.154(10) .
O3 C3 1.174(9) .
O4 C4 1.133(9) .
O5 C5 1.157(10) .
O6 C6 1.157(10) .
O7 C7 1.140(9) .
O8 C8 1.170(10) .
O9 C9 1.121(9) .
O10 C10 1.137(8) .
O11 C11 1.144(9) .
O12 C12 1.159(8) .
O13 C13 1.259(9) .
O14 C13 1.249(9) .
O15 C20 1.244(9) .
O16 C20 1.264(9) .
O17 C21 1.262(9) .
O18 C21 1.239(9) .
O19 C28 1.268(9) .
O20 C28 1.270(9) .
O21 C29 1.258(9) .
O22 C29 1.263(9) .
O23 C36 1.287(9) .
O24 C36 1.268(9) .
C13 C14 1.492(10) .
C14 C19 1.370(11) .
C14 C15 1.380(11) .
C15 C16 1.386(11) .
C16 C17 1.355(12) .
C17 C18 1.364(11) .
C17 C20 1.492(10) .
C18 C19 1.389(11) .
C21 C22 1.520(11) .
C22 C23 1.369(10) .
C22 C27 1.380(10) .
C23 C24 1.388(11) .
C24 C25 1.378(10) .
C25 C26 1.371(10) .
C25 C28 1.496(10) .
C26 C27 1.379(11) .
C29 C30 1.529(10) .
C30 C31 1.375(11) .
C30 C35 1.376(11) .
C31 C32 1.377(11) .
C32 C33 1.393(10) .
C33 C34 1.375(10) .
C33 C36 1.523(10) .
C34 C35 1.398(11) .
C37 C38 1.361(12) .
C37 C42 1.380(12) .
C38 C39 1.356(15) .
C39 C40 1.414(17) .
C40 C41 1.344(16) .
C41 C42 1.366(14) .
C43 C48 1.380(11) .
C43 C44 1.392(11) .
C44 C45 1.393(12) .
C45 C46 1.355(15) .
C46 C47 1.383(15) .
C47 C48 1.393(13) .
C49 C50 1.362(12) .
C49 C54 1.375(13) .
C50 C51 1.408(16) .
C51 C52 1.336(18) .
C52 C53 1.371(16) .
C53 C54 1.397(13) .
C55 C56 1.354(11) .
C55 C60 1.378(11) .
C56 C57 1.374(12) .
C57 C58 1.358(13) .
C58 C59 1.345(13) .
C59 C60 1.365(13) .
C61 C66 1.366(13) .
C61 C62 1.404(12) .
C62 C63 1.347(13) .
C63 C64 1.375(17) .
C64 C65 1.357(18) .
C65 C66 1.391(15) .
C67 C68 1.362(12) .
C67 C72 1.377(12) .
C68 C69 1.363(14) .
C69 C70 1.353(15) .
C70 C71 1.352(14) .
C71 C72 1.391(13) .
C73 C74 1.357(15) .
C73 C78 1.357(14) .
C74 C75 1.412(19) .
C75 C76 1.33(2) .
C76 C77 1.354(18) .
C77 C78 1.395(15) .
C79 C80 1.365(12) .
C79 C84 1.400(12) .
C80 C81 1.378(12) .
C81 C82 1.369(13) .
C82 C83 1.350(14) .
C83 C84 1.360(12) .
C85 C90 1.368(13) .
C85 C86 1.374(12) .
C86 C87 1.425(14) .
C87 C88 1.337(15) .
C88 C89 1.332(15) .
C89 C90 1.404(14) .
C91 C96 1.376(15) .
C91 C92 1.389(15) .
C92 C93 1.436(17) .
C93 C94 1.32(2) .
C94 C95 1.37(2) .
C95 C96 1.49(2) .
C97 C102 1.377(12) .
C97 C98 1.395(12) .
C98 C99 1.413(14) .
C99 C100 1.374(15) .
C100 C101 1.315(14) .
C101 C102 1.383(13) .
C103 C104 1.368(13) .
C103 C108 1.376(13) .
C104 C105 1.361(14) .
C105 C106 1.330(17) .
C106 C107 1.393(19) .
C107 C108 1.390(15) .
C109 C110 1.386(12) .
C109 C114 1.395(12) .
C110 C111 1.404(13) .
C111 C112 1.412(17) .
C112 C113 1.368(17) .
C113 C114 1.366(14) .
C115 C120 1.381(12) .
C115 C116 1.413(12) .
C116 C117 1.378(13) .
C117 C118 1.350(16) .
C118 C119 1.368(16) .
C119 C120 1.370(14) .
C121 C122 1.378(12) .
C121 C126 1.398(11) .
C122 C123 1.386(14) .
C123 C124 1.369(15) .
C124 C125 1.343(16) .
C125 C126 1.393(15) .
C127 C132 1.382(13) .
C127 C128 1.392(12) .
C128 C129 1.369(12) .
C129 C130 1.387(16) .
C130 C131 1.398(17) .
C131 C132 1.357(15) .
C133 C134 1.383(11) .
C133 C138 1.395(12) .
C134 C135 1.359(14) .
C135 C136 1.369(17) .
C136 C137 1.362(15) .
C137 C138 1.374(13) .
C139 C144 1.373(12) .
C139 C140 1.384(12) .
C140 C141 1.379(14) .
C141 C142 1.365(16) .
C142 C143 1.338(16) .
C143 C144 1.357(12) .
C1S Cl1S 1.658(17) .
C1S Cl1S 1.88(3) 2_665
Cl1S C1S 1.88(3) 2_665
Cl1S Cl1S 2.07(6) 2_665
