#------------------------------------------------------------------------------
#$Date: 2017-03-02 18:20:33 +0100 (jue 02 de mar de 2017) $
#$Revision: 192782 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502309.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_4502309
loop_
_publ_author_name
'Shiu, Kom-Bei'
'Lee, Hon-Chan'
'Lee, Gene-Hsiang'
_publ_contact_author             'Kom-Bei Shiu'
_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            'C145.5 H107 Cl3 O24 P6 Ru6'
_chemical_formula_weight         3137.90
_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                102.3124(3)
_cell_angle_beta                 90.8464(3)
_cell_angle_gamma                104.9531(3)
_cell_formula_units_Z            2
_cell_length_a                   14.5563(1)
_cell_length_b                   20.6368(2)
_cell_length_c                   23.5798(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.05
_cell_volume                     6667.70(10)
_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      150(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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0690
_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       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3154
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.190
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       0.00259(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1625
_refine_ls_number_reflns         23485
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1018P)²+26.7643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                17092
_reflns_number_total             23485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900979z_si_001.cif
_cod_data_source_block           structure(4a)
_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 

The following automatic conversions were performed:
data name '_pub_contact_author' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C145.50 H107 Cl3 O24 P6 Ru6'
_cod_database_code               4502309
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 0.27294(4) 0.60385(3) 0.35174(2) 0.01542(14) Uani 1 1 d . .
Ru2 Ru 0.46107(4) 0.60321(3) 0.35614(2) 0.01513(14) Uani 1 1 d . .
Ru3 Ru 0.14335(4) 0.19802(3) -0.05171(2) 0.01826(15) Uani 1 1 d . .
Ru4 Ru 0.33374(4) 0.20433(3) -0.05275(2) 0.01904(15) Uani 1 1 d . .
Ru5 Ru 0.09058(4) 0.05028(3) 0.36574(2) 0.01526(14) Uani 1 1 d . .
Ru6 Ru 0.28170(4) 0.06398(3) 0.37783(2) 0.01538(14) Uani 1 1 d . .
P1 P 0.09962(13) 0.58265(9) 0.34711(8) 0.0186(4) Uani 1 1 d . .
P2 P 0.62103(13) 0.58744(9) 0.35015(8) 0.0188(4) Uani 1 1 d . .
P3 P -0.02052(13) 0.20192(10) -0.03678(9) 0.0235(4) Uani 1 1 d . .
P4 P 0.50109(14) 0.20597(11) -0.03722(9) 0.0246(4) Uani 1 1 d . .
P5 P -0.07098(13) 0.05686(9) 0.34694(8) 0.0193(4) Uani 1 1 d . .
P6 P 0.45396(13) 0.09248(9) 0.37492(8) 0.0198(4) Uani 1 1 d . .
O1 O 0.2911(4) 0.6950(3) 0.4710(2) 0.0297(12) Uani 1 1 d . .
O2 O 0.3150(4) 0.7293(3) 0.3007(3) 0.0396(15) Uani 1 1 d . .
O3 O 0.4890(4) 0.6697(3) 0.4837(2) 0.0347(14) Uani 1 1 d . .
O4 O 0.5282(4) 0.7367(3) 0.3192(3) 0.0360(14) Uani 1 1 d . .
O5 O 0.0873(4) 0.0613(3) -0.1361(3) 0.0404(15) Uani 1 1 d . .
O6 O 0.1515(4) 0.2786(3) -0.1439(3) 0.0426(15) Uani 1 1 d . .
O7 O 0.2970(4) 0.0779(3) -0.1494(2) 0.0359(14) Uani 1 1 d . .
O8 O 0.3630(4) 0.2884(3) -0.1437(3) 0.0480(17) Uani 1 1 d . .
O9 O 0.0301(4) -0.1022(3) 0.3519(3) 0.0359(14) Uani 1 1 d . .
O10 O 0.0835(4) 0.0603(3) 0.4941(2) 0.0307(13) Uani 1 1 d . .
O11 O 0.2482(4) -0.0890(3) 0.3464(2) 0.0311(13) Uani 1 1 d . .
O12 O 0.2904(4) 0.0545(3) 0.5030(2) 0.0332(13) Uani 1 1 d . .
O13 O 0.2685(3) 0.5394(2) 0.2678(2) 0.0224(11) Uani 1 1 d . .
O14 O 0.4259(3) 0.5472(2) 0.2688(2) 0.0231(11) Uani 1 1 d . .
O15 O 0.1926(3) 0.2897(3) 0.0133(2) 0.0281(12) Uani 1 1 d . .
O16 O 0.3474(4) 0.2927(3) 0.0160(2) 0.0300(13) Uani 1 1 d . .
O17 O 0.2512(3) 0.5109(2) 0.3813(2) 0.0235(11) Uani 1 1 d . .
O18 O 0.4039(3) 0.5068(2) 0.3783(2) 0.0231(11) Uani 1 1 d . .
O19 O 0.1363(3) 0.1589(2) 0.3747(2) 0.0194(11) Uani 1 1 d . .
O20 O 0.2907(3) 0.1709(2) 0.4011(2) 0.0200(11) Uani 1 1 d . .
O21 O 0.1511(3) 0.1476(3) 0.0173(2) 0.0271(12) Uani 1 1 d . .
O22 O 0.3057(3) 0.1497(3) 0.0150(2) 0.0272(12) Uani 1 1 d . .
O23 O 0.1128(3) 0.0440(2) 0.2756(2) 0.0202(11) Uiso 1 1 d . .
O24 O 0.2745(3) 0.0751(2) 0.2905(2) 0.0204(11) Uani 1 1 d . .
C1 C 0.2848(5) 0.6602(3) 0.4251(3) 0.0177(15) Uani 1 1 d . .
C2 C 0.2983(5) 0.6812(4) 0.3206(3) 0.0254(17) Uani 1 1 d . .
C3 C 0.4788(5) 0.6449(4) 0.4340(3) 0.0228(16) Uani 1 1 d . .
C4 C 0.5018(5) 0.6861(4) 0.3341(3) 0.0220(16) Uani 1 1 d . .
C5 C 0.1095(5) 0.1147(4) -0.1051(3) 0.0250(17) Uani 1 1 d . .
C6 C 0.1484(5) 0.2471(4) -0.1088(3) 0.0259(17) Uani 1 1 d . .
C7 C 0.3116(5) 0.1262(4) -0.1124(3) 0.0236(17) Uani 1 1 d . .
C8 C 0.3514(6) 0.2565(4) -0.1086(4) 0.0299(19) Uani 1 1 d . .
C9 C 0.0535(5) -0.0442(4) 0.3567(3) 0.0226(16) Uani 1 1 d . .
C10 C 0.0852(5) 0.0576(3) 0.4451(3) 0.0206(16) Uani 1 1 d . .
C11 C 0.2618(5) -0.0302(4) 0.3573(3) 0.0219(16) Uani 1 1 d . .
C12 C 0.2864(5) 0.0583(4) 0.4550(3) 0.0216(16) Uani 1 1 d . .
C13 C 0.3418(5) 0.5253(4) 0.2454(3) 0.0217(16) Uani 1 1 d . .
C14 C 0.3275(5) 0.4767(4) 0.1874(3) 0.0237(17) Uani 1 1 d . .
C15 C 0.4034(6) 0.4539(5) 0.1628(4) 0.039(2) Uani 1 1 d . .
H15A H 0.4661 0.4730 0.1811 0.046 Uiso 1 1 calc R .
C16 C 0.3873(5) 0.4038(4) 0.1121(3) 0.034(2) Uani 1 1 d . .
H16A H 0.4395 0.3889 0.0954 0.041 Uiso 1 1 calc R .
C17 C 0.2970(5) 0.3748(4) 0.0852(3) 0.0269(18) Uani 1 1 d . .
C18 C 0.2220(6) 0.3994(5) 0.1082(3) 0.038(2) Uani 1 1 d . .
H18A H 0.1598 0.3811 0.0891 0.045 Uiso 1 1 calc R .
C19 C 0.2372(6) 0.4498(4) 0.1580(4) 0.0323(19) Uani 1 1 d . .
H19A H 0.1855 0.4667 0.1728 0.039 Uiso 1 1 calc R .
C20 C 0.2778(5) 0.3146(4) 0.0335(3) 0.0243(17) Uani 1 1 d . .
C21 C 0.3168(5) 0.4821(3) 0.3838(3) 0.0184(15) Uani 1 1 d . .
C22 C 0.2881(5) 0.4089(3) 0.3925(3) 0.0196(16) Uani 1 1 d . .
C23 C 0.3567(5) 0.3814(4) 0.4120(3) 0.0251(17) Uani 1 1 d . .
H23A H 0.4192 0.4099 0.4246 0.030 Uiso 1 1 calc R .
C24 C 0.3333(5) 0.3118(4) 0.4130(3) 0.0222(16) Uani 1 1 d . .
H24A H 0.3799 0.2926 0.4265 0.027 Uiso 1 1 calc R .
C25 C 0.2428(5) 0.2707(3) 0.3944(3) 0.0184(15) Uani 1 1 d . .
C26 C 0.1733(5) 0.2993(4) 0.3773(3) 0.0237(17) Uani 1 1 d . .
H26A H 0.1099 0.2715 0.3666 0.028 Uiso 1 1 calc R .
C27 C 0.1965(5) 0.3682(4) 0.3759(3) 0.0239(17) Uani 1 1 d . .
H27A H 0.1493 0.3875 0.3635 0.029 Uiso 1 1 calc R .
C28 C 0.2218(5) 0.1946(3) 0.3900(3) 0.0167(15) Uani 1 1 d . .
C29 C 0.2257(5) 0.1375(4) 0.0363(3) 0.0209(16) Uani 1 1 d . .
C30 C 0.2197(5) 0.1107(4) 0.0911(3) 0.0232(16) Uani 1 1 d . .
C31 C 0.3009(5) 0.1224(4) 0.1270(3) 0.0259(17) Uani 1 1 d . .
H31A H 0.3614 0.1422 0.1145 0.031 Uiso 1 1 calc R .
C32 C 0.2953(5) 0.1053(4) 0.1814(3) 0.0269(18) Uani 1 1 d . .
H32A H 0.3515 0.1132 0.2057 0.032 Uiso 1 1 calc R .
C33 C 0.2064(5) 0.0767(4) 0.1993(3) 0.0203(16) Uani 1 1 d . .
C34 C 0.1252(5) 0.0613(4) 0.1618(3) 0.0238(17) Uani 1 1 d . .
H34A H 0.0650 0.0393 0.1734 0.029 Uiso 1 1 calc R .
C35 C 0.1314(5) 0.0778(4) 0.1080(3) 0.0268(18) Uani 1 1 d . .
H35A H 0.0757 0.0667 0.0825 0.032 Uiso 1 1 calc R .
C36 C 0.1973(5) 0.0640(3) 0.2597(3) 0.0201(16) Uani 1 1 d . .
C37 C 0.0228(5) 0.4944(4) 0.3210(3) 0.0243(17) Uani 1 1 d . .
C38 C 0.0561(6) 0.4466(4) 0.2818(4) 0.040(2) Uani 1 1 d . .
H38A H 0.1188 0.4589 0.2694 0.048 Uiso 1 1 calc R .
C39 C -0.0028(7) 0.3810(5) 0.2608(5) 0.057(3) Uani 1 1 d . .
H39A H 0.0187 0.3489 0.2327 0.068 Uiso 1 1 calc R .
C40 C -0.0921(7) 0.3619(5) 0.2804(5) 0.053(3) Uani 1 1 d . .
H40A H -0.1307 0.3161 0.2672 0.064 Uiso 1 1 calc R .
C41 C -0.1256(6) 0.4092(5) 0.3191(4) 0.047(2) Uani 1 1 d . .
H41A H -0.1881 0.3965 0.3316 0.056 Uiso 1 1 calc R .
C42 C -0.0680(5) 0.4749(4) 0.3394(4) 0.0319(19) Uani 1 1 d . .
H42A H -0.0908 0.5072 0.3665 0.038 Uiso 1 1 calc R .
C43 C 0.0574(5) 0.6051(4) 0.4195(3) 0.0196(16) Uani 1 1 d . .
C44 C 0.0878(5) 0.5759(4) 0.4620(3) 0.0283(18) Uani 1 1 d . .
H44A H 0.1282 0.5462 0.4522 0.034 Uiso 1 1 calc R .
C45 C 0.0599(6) 0.5896(4) 0.5181(4) 0.036(2) Uani 1 1 d . .
H45A H 0.0801 0.5687 0.5465 0.043 Uiso 1 1 calc R .
C46 C 0.0026(6) 0.6338(4) 0.5330(4) 0.036(2) Uani 1 1 d . .
H46A H -0.0153 0.6443 0.5718 0.043 Uiso 1 1 calc R .
C47 C -0.0284(6) 0.6625(4) 0.4913(4) 0.034(2) Uani 1 1 d . .
H47A H -0.0690 0.6920 0.5012 0.040 Uiso 1 1 calc R .
C48 C -0.0007(5) 0.6487(4) 0.4347(3) 0.0269(18) Uani 1 1 d . .
H48A H -0.0218 0.6692 0.4064 0.032 Uiso 1 1 calc R .
C49 C 0.0548(5) 0.6333(4) 0.3042(3) 0.0211(16) Uani 1 1 d . .
C50 C -0.0126(6) 0.6043(4) 0.2572(4) 0.0321(19) Uani 1 1 d . .
H50A H -0.0406 0.5560 0.2471 0.039 Uiso 1 1 calc R .
C51 C -0.0386(7) 0.6473(5) 0.2248(4) 0.047(2) Uani 1 1 d . .
H51A H -0.0847 0.6281 0.1926 0.057 Uiso 1 1 calc R .
C52 C 0.0020(6) 0.7169(5) 0.2394(4) 0.040(2) Uani 1 1 d . .
H52A H -0.0153 0.7456 0.2170 0.048 Uiso 1 1 calc R .
C53 C 0.0680(6) 0.7455(4) 0.2866(4) 0.0313(19) Uani 1 1 d . .
H53A H 0.0958 0.7938 0.2966 0.038 Uiso 1 1 calc R .
C54 C 0.0934(5) 0.7043(4) 0.3189(4) 0.0283(18) Uani 1 1 d . .
H54A H 0.1379 0.7245 0.3518 0.034 Uiso 1 1 calc R .
C55 C 0.7144(5) 0.6686(4) 0.3737(3) 0.0203(16) Uani 1 1 d . .
C56 C 0.7108(6) 0.7102(4) 0.4281(3) 0.0302(19) Uani 1 1 d . .
H56A H 0.6599 0.6968 0.4515 0.036 Uiso 1 1 calc R .
C57 C 0.7807(5) 0.7704(4) 0.4480(4) 0.0326(19) Uani 1 1 d . .
H57A H 0.7780 0.7982 0.4853 0.039 Uiso 1 1 calc R .
C58 C 0.8549(6) 0.7912(4) 0.4144(4) 0.034(2) Uani 1 1 d . .
H58A H 0.9025 0.8332 0.4282 0.040 Uiso 1 1 calc R .
C59 C 0.8591(6) 0.7505(4) 0.3610(4) 0.035(2) Uani 1 1 d . .
H59A H 0.9101 0.7644 0.3378 0.042 Uiso 1 1 calc R .
C60 C 0.7890(5) 0.6885(4) 0.3403(3) 0.0261(17) Uani 1 1 d . .
H60A H 0.7928 0.6604 0.3033 0.031 Uiso 1 1 calc R .
C61 C 0.6512(5) 0.5518(4) 0.2769(3) 0.0235(17) Uani 1 1 d . .
C62 C 0.6340(5) 0.5826(4) 0.2314(3) 0.0286(18) Uani 1 1 d . .
H62A H 0.6045 0.6193 0.2387 0.034 Uiso 1 1 calc R .
C63 C 0.6601(6) 0.5595(5) 0.1764(4) 0.040(2) Uani 1 1 d . .
H63A H 0.6497 0.5814 0.1462 0.048 Uiso 1 1 calc R .
C64 C 0.7007(7) 0.5056(5) 0.1643(4) 0.054(3) Uani 1 1 d . .
H64A H 0.7167 0.4892 0.1260 0.065 Uiso 1 1 calc R .
C65 C 0.7178(8) 0.4758(5) 0.2086(5) 0.058(3) Uani 1 1 d . .
H65A H 0.7467 0.4388 0.2006 0.070 Uiso 1 1 calc R .
C66 C 0.6938(7) 0.4982(5) 0.2650(4) 0.043(2) Uani 1 1 d . .
H66A H 0.7067 0.4769 0.2951 0.052 Uiso 1 1 calc R .
C67 C 0.6534(5) 0.5318(4) 0.3939(3) 0.0216(16) Uani 1 1 d . .
C68 C 0.7353(6) 0.5534(4) 0.4314(3) 0.0299(18) Uani 1 1 d . .
H68A H 0.7763 0.5983 0.4348 0.036 Uiso 1 1 calc R .
C69 C 0.7580(6) 0.5097(5) 0.4641(4) 0.040(2) Uani 1 1 d . .
H69A H 0.8134 0.5249 0.4903 0.048 Uiso 1 1 calc R .
C70 C 0.6979(6) 0.4436(4) 0.4575(4) 0.036(2) Uani 1 1 d . .
H70A H 0.7122 0.4134 0.4797 0.044 Uiso 1 1 calc R .
C71 C 0.6180(6) 0.4216(4) 0.4192(4) 0.034(2) Uani 1 1 d . .
H71A H 0.5784 0.3760 0.4141 0.041 Uiso 1 1 calc R .
C72 C 0.5951(6) 0.4660(4) 0.3879(3) 0.0288(18) Uani 1 1 d . .
H72A H 0.5391 0.4510 0.3622 0.035 Uiso 1 1 calc R .
C73 C -0.0313(6) 0.2849(4) 0.0081(4) 0.036(2) Uani 1 1 d . .
C74 C -0.0882(9) 0.2893(6) 0.0535(5) 0.065(3) Uani 1 1 d . .
H74A H -0.1234 0.2486 0.0642 0.079 Uiso 1 1 calc R .
C75 C -0.0945(8) 0.3530(6) 0.0840(5) 0.064(2) Uani 1 1 d . .
H75A H -0.1348 0.3557 0.1153 0.076 Uiso 1 1 calc R .
C76 C -0.0448(8) 0.4108(5) 0.0702(5) 0.063(2) Uani 1 1 d . .
H76A H -0.0479 0.4540 0.0929 0.076 Uiso 1 1 calc R .
C77 C 0.0114(8) 0.4086(5) 0.0232(5) 0.063(3) Uani 1 1 d . .
H77A H 0.0437 0.4497 0.0120 0.075 Uiso 1 1 calc R .
C78 C 0.0191(8) 0.3450(5) -0.0071(5) 0.064(2) Uani 1 1 d . .
H78A H 0.0591 0.3426 -0.0385 0.076 Uiso 1 1 calc R .
C79 C -0.0924(5) 0.1916(4) -0.1039(3) 0.0232(17) Uani 1 1 d . .
C80 C -0.0991(6) 0.1348(4) -0.1483(3) 0.034(2) Uani 1 1 d . .
H80A H -0.0625 0.1038 -0.1443 0.041 Uiso 1 1 calc R .
C81 C -0.1575(6) 0.1216(4) -0.1986(4) 0.037(2) Uani 1 1 d . .
H81A H -0.1618 0.0815 -0.2283 0.045 Uiso 1 1 calc R .
C82 C -0.2096(6) 0.1675(4) -0.2052(4) 0.034(2) Uani 1 1 d . .
H82A H -0.2505 0.1590 -0.2393 0.041 Uiso 1 1 calc R .
C83 C -0.2012(6) 0.2248(5) -0.1622(4) 0.038(2) Uani 1 1 d . .
H83A H -0.2356 0.2568 -0.1670 0.046 Uiso 1 1 calc R .
C84 C -0.1439(5) 0.2374(4) -0.1118(3) 0.0301(18) Uani 1 1 d . .
H84A H -0.1397 0.2776 -0.0824 0.036 Uiso 1 1 calc R .
C85 C -0.0954(5) 0.1371(4) -0.0022(3) 0.0256(17) Uani 1 1 d . .
C86 C -0.0605(6) 0.1274(5) 0.0494(4) 0.038(2) Uani 1 1 d . .
H86A H 0.0012 0.1541 0.0659 0.045 Uiso 1 1 calc R .
C87 C -0.1139(6) 0.0794(5) 0.0775(4) 0.042(2) Uani 1 1 d . .
H87A H -0.0899 0.0737 0.1133 0.051 Uiso 1 1 calc R .
C88 C -0.2028(6) 0.0399(5) 0.0524(4) 0.043(2) Uani 1 1 d . .
H88A H -0.2396 0.0063 0.0709 0.051 Uiso 1 1 calc R .
C89 C -0.2388(6) 0.0487(5) 0.0010(4) 0.046(2) Uani 1 1 d . .
H89A H -0.3000 0.0216 -0.0158 0.055 Uiso 1 1 calc R .
C90 C -0.1844(6) 0.0978(4) -0.0261(4) 0.034(2) Uani 1 1 d . .
H90A H -0.2090 0.1043 -0.0614 0.040 Uiso 1 1 calc R .
C91 C 0.5851(6) 0.2697(4) -0.0664(4) 0.034(2) Uani 1 1 d . .
C92 C 0.5694(7) 0.2727(5) -0.1247(4) 0.047(2) Uani 1 1 d . .
H92A H 0.5195 0.2389 -0.1492 0.056 Uiso 1 1 calc R .
C93 C 0.6283(8) 0.3262(6) -0.1464(5) 0.065(3) Uani 1 1 d . .
H93A H 0.6166 0.3291 -0.1854 0.078 Uiso 1 1 calc R .
C94 C 0.7022(9) 0.3741(6) -0.1122(7) 0.081(4) Uani 1 1 d . .
H94A H 0.7414 0.4099 -0.1275 0.097 Uiso 1 1 calc R .
C95 C 0.7197(7) 0.3704(5) -0.0560(6) 0.071(4) Uani 1 1 d . .
H95A H 0.7721 0.4032 -0.0328 0.086 Uiso 1 1 calc R .
C96 C 0.6613(8) 0.3188(5) -0.0318(5) 0.063(2) Uani 1 1 d . .
H96A H 0.6736 0.3173 0.0075 0.076 Uiso 1 1 calc R .
C97 C 0.5202(5) 0.1219(4) -0.0704(3) 0.0277(18) Uani 1 1 d . .
C98 C 0.5894(5) 0.1130(4) -0.1088(3) 0.0316(19) Uani 1 1 d . .
H98A H 0.6291 0.1515 -0.1205 0.038 Uiso 1 1 calc R .
C99 C 0.6006(6) 0.0466(5) -0.1304(4) 0.044(2) Uani 1 1 d . .
H99A H 0.6486 0.0399 -0.1562 0.052 Uiso 1 1 calc R .
C100 C 0.5416(6) -0.0081(5) -0.1138(4) 0.042(2) Uani 1 1 d . .
H10A H 0.5487 -0.0529 -0.1287 0.050 Uiso 1 1 calc R .
C101 C 0.4719(6) -0.0001(5) -0.0759(4) 0.041(2) Uani 1 1 d . .
H10B H 0.4319 -0.0389 -0.0647 0.049 Uiso 1 1 calc R .
C102 C 0.4609(5) 0.0651(4) -0.0544(3) 0.0292(19) Uani 1 1 d . .
H10C H 0.4127 0.0712 -0.0286 0.035 Uiso 1 1 calc R .
C103 C 0.5521(5) 0.2181(4) 0.0377(3) 0.0321(19) Uani 1 1 d . .
C104 C 0.6254(6) 0.1890(5) 0.0482(4) 0.043(2) Uani 1 1 d . .
H10D H 0.6493 0.1630 0.0164 0.052 Uiso 1 1 calc R .
C105 C 0.6633(8) 0.1975(6) 0.1036(4) 0.059(3) Uani 1 1 d . .
H10E H 0.7137 0.1779 0.1103 0.071 Uiso 1 1 calc R .
C106 C 0.6275(8) 0.2349(7) 0.1499(5) 0.070(4) Uani 1 1 d . .
H10F H 0.6522 0.2401 0.1887 0.085 Uiso 1 1 calc R .
C107 C 0.5559(8) 0.2645(7) 0.1395(4) 0.069(4) Uani 1 1 d . .
H10G H 0.5332 0.2915 0.1711 0.083 Uiso 1 1 calc R .
C108 C 0.5167(7) 0.2552(5) 0.0835(4) 0.046(2) Uani 1 1 d . .
H10H H 0.4658 0.2744 0.0768 0.055 Uiso 1 1 calc R .
C109 C -0.0963(5) 0.0978(4) 0.2882(3) 0.0247(17) Uani 1 1 d . .
C110 C -0.0251(6) 0.1467(4) 0.2713(3) 0.0303(19) Uani 1 1 d . .
H11A H 0.0387 0.1558 0.2868 0.036 Uiso 1 1 calc R .
C111 C -0.0461(7) 0.1825(5) 0.2319(4) 0.043(2) Uani 1 1 d . .
H11B H 0.0030 0.2163 0.2203 0.052 Uiso 1 1 calc R .
C112 C -0.1390(7) 0.1689(5) 0.2094(4) 0.048(2) Uani 1 1 d . .
H11C H -0.1538 0.1939 0.1826 0.057 Uiso 1 1 calc R .
C113 C -0.2104(7) 0.1193(6) 0.2255(4) 0.054(3) Uani 1 1 d . .
H11D H -0.2741 0.1097 0.2095 0.065 Uiso 1 1 calc R .
C114 C -0.1894(6) 0.0840(5) 0.2646(4) 0.040(2) Uani 1 1 d . .
H11E H -0.2385 0.0499 0.2758 0.048 Uiso 1 1 calc R .
C115 C -0.1144(5) 0.1055(4) 0.4095(3) 0.0225(16) Uani 1 1 d . .
C116 C -0.1155(5) 0.0847(4) 0.4624(3) 0.0289(18) Uani 1 1 d . .
H11F H -0.0998 0.0432 0.4640 0.035 Uiso 1 1 calc R .
C117 C -0.1394(6) 0.1241(5) 0.5123(4) 0.040(2) Uani 1 1 d . .
H11G H -0.1387 0.1101 0.5482 0.048 Uiso 1 1 calc R .
C118 C -0.1639(6) 0.1835(5) 0.5098(4) 0.041(2) Uani 1 1 d . .
H11H H -0.1808 0.2101 0.5441 0.050 Uiso 1 1 calc R .
C119 C -0.1646(6) 0.2049(5) 0.4586(4) 0.043(2) Uani 1 1 d . .
H11I H -0.1818 0.2459 0.4573 0.052 Uiso 1 1 calc R .
C120 C -0.1399(6) 0.1661(4) 0.4091(4) 0.0322(19) Uani 1 1 d . .
H12A H -0.1404 0.1810 0.3737 0.039 Uiso 1 1 calc R .
C121 C -0.1545(5) -0.0288(4) 0.3266(3) 0.0224(16) Uani 1 1 d . .
C122 C -0.1397(6) -0.0709(4) 0.2756(3) 0.0324(19) Uani 1 1 d . .
H12B H -0.0901 -0.0544 0.2523 0.039 Uiso 1 1 calc R .
C123 C -0.1986(6) -0.1378(4) 0.2586(4) 0.040(2) Uani 1 1 d . .
H12C H -0.1893 -0.1668 0.2233 0.048 Uiso 1 1 calc R .
C124 C -0.2702(6) -0.1624(4) 0.2924(4) 0.042(2) Uani 1 1 d . .
H12D H -0.3096 -0.2081 0.2805 0.051 Uiso 1 1 calc R .
C125 C -0.2843(6) -0.1208(4) 0.3429(4) 0.040(2) Uani 1 1 d . .
H12E H -0.3325 -0.1383 0.3666 0.048 Uiso 1 1 calc R .
C126 C -0.2291(5) -0.0531(4) 0.3602(3) 0.0293(18) Uani 1 1 d . .
H12F H -0.2417 -0.0237 0.3943 0.035 Uiso 1 1 calc R .
C127 C 0.5175(5) 0.1701(4) 0.3513(3) 0.0239(17) Uani 1 1 d . .
C128 C 0.4693(6) 0.2028(4) 0.3207(3) 0.0289(18) Uani 1 1 d . .
H12G H 0.4019 0.1865 0.3137 0.035 Uiso 1 1 calc R .
C129 C 0.5183(6) 0.2592(4) 0.3002(4) 0.041(2) Uani 1 1 d . .
H12H H 0.4843 0.2814 0.2793 0.049 Uiso 1 1 calc R .
C130 C 0.6160(7) 0.2832(5) 0.3098(4) 0.046(2) Uani 1 1 d . .
H13A H 0.6497 0.3211 0.2947 0.055 Uiso 1 1 calc R .
C131 C 0.6649(6) 0.2518(5) 0.3416(5) 0.051(3) Uani 1 1 d . .
H13B H 0.7320 0.2689 0.3494 0.061 Uiso 1 1 calc R .
C132 C 0.6155(6) 0.1954(5) 0.3622(4) 0.045(2) Uani 1 1 d . .
H13C H 0.6492 0.1740 0.3840 0.054 Uiso 1 1 calc R .
C133 C 0.4954(5) 0.0254(4) 0.3268(3) 0.0209(16) Uani 1 1 d . .
C134 C 0.5379(5) 0.0340(4) 0.2767(3) 0.0300(18) Uani 1 1 d . .
H13D H 0.5509 0.0777 0.2669 0.036 Uiso 1 1 calc R .
C135 C 0.5624(6) -0.0196(5) 0.2399(4) 0.038(2) Uani 1 1 d . .
H13E H 0.5912 -0.0133 0.2049 0.046 Uiso 1 1 calc R .
C136 C 0.5445(6) -0.0822(5) 0.2547(4) 0.042(2) Uani 1 1 d . .
H13F H 0.5618 -0.1190 0.2296 0.050 Uiso 1 1 calc R .
C137 C 0.5025(6) -0.0932(4) 0.3046(4) 0.040(2) Uani 1 1 d . .
H13G H 0.4912 -0.1368 0.3145 0.049 Uiso 1 1 calc R .
C138 C 0.4770(6) -0.0392(4) 0.3403(4) 0.034(2) Uani 1 1 d . .
H13H H 0.4463 -0.0462 0.3746 0.041 Uiso 1 1 calc R .
C139 C 0.5138(5) 0.1071(4) 0.4461(3) 0.0232(17) Uani 1 1 d . .
C140 C 0.5761(6) 0.0723(5) 0.4616(4) 0.036(2) Uani 1 1 d . .
H14A H 0.5902 0.0365 0.4335 0.043 Uiso 1 1 calc R .
C141 C 0.6182(6) 0.0891(5) 0.5179(4) 0.042(2) Uani 1 1 d . .
H14B H 0.6608 0.0647 0.5279 0.051 Uiso 1 1 calc R .
C142 C 0.5984(7) 0.1406(5) 0.5589(4) 0.045(2) Uani 1 1 d . .
H14C H 0.6277 0.1519 0.5972 0.053 Uiso 1 1 calc R .
C143 C 0.5367(6) 0.1758(4) 0.5450(4) 0.038(2) Uani 1 1 d . .
H14D H 0.5231 0.2115 0.5735 0.046 Uiso 1 1 calc R .
C144 C 0.4943(6) 0.1590(4) 0.4890(4) 0.0330(19) Uani 1 1 d . .
H14E H 0.4509 0.1832 0.4796 0.040 Uiso 1 1 calc R .
C1S C 0.2094(9) 0.2668(8) 0.2242(5) 0.108(5) Uiso 1 1 d D .
H14F H 0.2118 0.2199 0.2264 0.129 Uiso 1 1 calc R .
H14G H 0.1686 0.2817 0.2548 0.129 Uiso 1 1 calc R .
Cl1S Cl 0.1529(5) 0.2608(4) 0.1577(3) 0.189(3) Uiso 1 1 d D .
Cl2S Cl 0.3330(7) 0.3251(6) 0.2433(5) 0.298(5) Uiso 1 1 d D .
C2S C 0.5922(13) 0.5073(11) 0.0151(9) 0.300(10) Uiso 0.25 1 d PD 1
Cl3S Cl 0.5082(13) 0.5553(10) 0.0329(8) 0.261(7) Uiso 0.50 1 d PD 1
C4S C 0.5082(13) 0.5553(10) 0.0329(8) 0.261(7) Uiso 0.25 1 d P 2
Cl4S Cl 0.5922(13) 0.5073(11) 0.0151(9) 0.300(10) 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 89.1(3) . .
C1 Ru1 O13 176.4(2) . .
C2 Ru1 O13 90.9(3) . .
C1 Ru1 O17 95.3(2) . .
C2 Ru1 O17 174.6(3) . .
O13 Ru1 O17 84.54(19) . .
C1 Ru1 P1 91.3(2) . .
C2 Ru1 P1 96.7(2) . .
O13 Ru1 P1 92.23(14) . .
O17 Ru1 P1 86.45(14) . .
C1 Ru1 Ru2 93.1(2) . .
C2 Ru1 Ru2 92.5(2) . .
O13 Ru1 Ru2 83.31(13) . .
O17 Ru1 Ru2 84.06(13) . .
P1 Ru1 Ru2 169.86(5) . .
C3 Ru2 C4 92.8(3) . .
C3 Ru2 O14 173.2(3) . .
C4 Ru2 O14 92.5(3) . .
C3 Ru2 O18 89.2(3) . .
C4 Ru2 O18 175.7(3) . .
O14 Ru2 O18 85.24(19) . .
C3 Ru2 P2 94.4(2) . .
C4 Ru2 P2 90.6(2) . .
O14 Ru2 P2 89.78(14) . .
O18 Ru2 P2 93.12(14) . .
C3 Ru2 Ru1 92.2(2) . .
C4 Ru2 Ru1 93.7(2) . .
O14 Ru2 Ru1 83.28(13) . .
O18 Ru2 Ru1 82.42(13) . .
P2 Ru2 Ru1 172.02(5) . .
C6 Ru3 C5 92.5(3) . .
C6 Ru3 O15 91.4(3) . .
C5 Ru3 O15 174.2(3) . .
C6 Ru3 O21 174.4(3) . .
C5 Ru3 O21 91.0(3) . .
O15 Ru3 O21 84.8(2) . .
C6 Ru3 P3 90.6(2) . .
C5 Ru3 P3 94.4(2) . .
O15 Ru3 P3 89.86(15) . .
O21 Ru3 P3 93.49(15) . .
C6 Ru3 Ru4 93.0(2) . .
C5 Ru3 Ru4 92.7(2) . .
O15 Ru3 Ru4 82.82(14) . .
O21 Ru3 Ru4 82.51(14) . .
P3 Ru3 Ru4 171.94(5) . .
C8 Ru4 C7 88.3(3) . .
C8 Ru4 O22 175.0(3) . .
C7 Ru4 O22 95.1(3) . .
C8 Ru4 O16 92.4(3) . .
C7 Ru4 O16 175.5(3) . .
O22 Ru4 O16 84.0(2) . .
C8 Ru4 P4 96.7(2) . .
C7 Ru4 P4 91.9(2) . .
O22 Ru4 P4 86.86(14) . .
O16 Ru4 P4 92.41(15) . .
C8 Ru4 Ru3 92.3(2) . .
C7 Ru4 Ru3 92.1(2) . .
O22 Ru4 Ru3 83.97(13) . .
O16 Ru4 Ru3 83.49(14) . .
P4 Ru4 Ru3 170.30(5) . .
C9 Ru5 C10 87.8(3) . .
C9 Ru5 O19 178.5(3) . .
C10 Ru5 O19 93.2(2) . .
C9 Ru5 O23 93.4(3) . .
C10 Ru5 O23 173.9(2) . .
O19 Ru5 O23 85.51(18) . .
C9 Ru5 P5 93.2(2) . .
C10 Ru5 P5 96.5(2) . .
O19 Ru5 P5 87.79(13) . .
O23 Ru5 P5 89.40(13) . .
C9 Ru5 Ru6 96.1(2) . .
C10 Ru5 Ru6 89.3(2) . .
O19 Ru5 Ru6 82.79(12) . .
O23 Ru5 Ru6 84.62(13) . .
P5 Ru5 Ru6 169.20(5) . .
C11 Ru6 C12 88.2(3) . .
C11 Ru6 O24 94.3(3) . .
C12 Ru6 O24 177.2(3) . .
C11 Ru6 O20 174.7(2) . .
C12 Ru6 O20 92.0(3) . .
O24 Ru6 O20 85.41(19) . .
C11 Ru6 P6 96.2(2) . .
C12 Ru6 P6 93.3(2) . .
O24 Ru6 P6 87.57(13) . .
O20 Ru6 P6 89.07(13) . .
C11 Ru6 Ru5 91.1(2) . .
C12 Ru6 Ru5 96.6(2) . .
O24 Ru6 Ru5 82.31(12) . .
O20 Ru6 Ru5 83.67(12) . .
P6 Ru6 Ru5 167.97(5) . .
C49 P1 C43 105.1(3) . .
C49 P1 C37 104.4(3) . .
C43 P1 C37 100.5(3) . .
C49 P1 Ru1 113.8(2) . .
C43 P1 Ru1 111.3(2) . .
C37 P1 Ru1 120.0(3) . .
C61 P2 C55 103.6(3) . .
C61 P2 C67 103.1(3) . .
C55 P2 C67 103.1(3) . .
C61 P2 Ru2 115.2(2) . .
C55 P2 Ru2 112.7(2) . .
C67 P2 Ru2 117.4(2) . .
C79 P3 C85 102.2(3) . .
C79 P3 C73 103.4(4) . .
C85 P3 C73 103.6(4) . .
C79 P3 Ru3 113.9(2) . .
C85 P3 Ru3 118.0(2) . .
C73 P3 Ru3 113.9(3) . .
C91 P4 C97 107.0(4) . .
C91 P4 C103 103.7(4) . .
C97 P4 C103 100.2(4) . .
C91 P4 Ru4 114.7(3) . .
C97 P4 Ru4 110.7(2) . .
C103 P4 Ru4 119.1(3) . .
C115 P5 C121 107.6(3) . .
C115 P5 C109 102.1(3) . .
C121 P5 C109 102.8(3) . .
C115 P5 Ru5 112.6(2) . .
C121 P5 Ru5 111.4(2) . .
C109 P5 Ru5 119.2(3) . .
C139 P6 C133 107.0(3) . .
C139 P6 C127 101.0(3) . .
C133 P6 C127 102.1(3) . .
C139 P6 Ru6 112.1(2) . .
C133 P6 Ru6 113.1(2) . .
C127 P6 Ru6 120.2(3) . .
C13 O13 Ru1 123.4(4) . .
C13 O14 Ru2 123.7(5) . .
C20 O15 Ru3 124.3(5) . .
C20 O16 Ru4 122.9(5) . .
C21 O17 Ru1 121.9(4) . .
C21 O18 Ru2 124.1(4) . .
C28 O19 Ru5 123.5(4) . .
C28 O20 Ru6 122.0(4) . .
C29 O21 Ru3 124.6(5) . .
C29 O22 Ru4 122.2(5) . .
C36 O23 Ru5 119.9(4) . .
C36 O24 Ru6 124.3(4) . .
O1 C1 Ru1 179.2(7) . .
O2 C2 Ru1 179.2(7) . .
O3 C3 Ru2 178.2(7) . .
O4 C4 Ru2 178.2(7) . .
O5 C5 Ru3 176.6(7) . .
O6 C6 Ru3 179.0(7) . .
O7 C7 Ru4 179.4(7) . .
O8 C8 Ru4 179.1(8) . .
O9 C9 Ru5 179.1(7) . .
O10 C10 Ru5 177.5(7) . .
O11 C11 Ru6 177.7(7) . .
O12 C12 Ru6 179.1(7) . .
O14 C13 O13 125.6(7) . .
O14 C13 C14 116.8(6) . .
O13 C13 C14 117.6(6) . .
C19 C14 C15 118.4(7) . .
C19 C14 C13 121.1(7) . .
C15 C14 C13 120.5(7) . .
C16 C15 C14 119.9(7) . .
C15 C16 C17 121.1(8) . .
C16 C17 C18 119.1(7) . .
C16 C17 C20 121.0(7) . .
C18 C17 C20 119.8(7) . .
C19 C18 C17 120.3(7) . .
C18 C19 C14 121.0(8) . .
O15 C20 O16 126.2(7) . .
O15 C20 C17 116.6(7) . .
O16 C20 C17 117.1(6) . .
O17 C21 O18 126.7(6) . .
O17 C21 C22 117.0(6) . .
O18 C21 C22 116.3(6) . .
C27 C22 C23 120.3(6) . .
C27 C22 C21 120.0(6) . .
C23 C22 C21 119.5(6) . .
C22 C23 C24 119.5(7) . .
C25 C24 C23 120.1(7) . .
C24 C25 C26 120.0(6) . .
C24 C25 C28 119.2(6) . .
C26 C25 C28 120.7(6) . .
C27 C26 C25 120.0(6) . .
C22 C27 C26 120.0(7) . .
O20 C28 O19 125.4(6) . .
O20 C28 C25 117.5(6) . .
O19 C28 C25 117.1(6) . .
O21 C29 O22 126.2(7) . .
O21 C29 C30 116.4(6) . .
O22 C29 C30 117.3(6) . .
C31 C30 C35 119.4(7) . .
C31 C30 C29 120.0(7) . .
C35 C30 C29 120.4(7) . .
C30 C31 C32 120.9(7) . .
C33 C32 C31 119.0(7) . .
C32 C33 C34 120.0(7) . .
C32 C33 C36 120.3(7) . .
C34 C33 C36 119.8(6) . .
C35 C34 C33 120.6(7) . .
C34 C35 C30 119.9(7) . .
O24 C36 O23 126.2(6) . .
O24 C36 C33 116.6(6) . .
O23 C36 C33 117.2(6) . .
C42 C37 C38 119.2(7) . .
C42 C37 P1 121.1(6) . .
C38 C37 P1 119.7(6) . .
C39 C38 C37 119.6(8) . .
C40 C39 C38 120.5(9) . .
C39 C40 C41 120.1(8) . .
C42 C41 C40 119.6(9) . .
C41 C42 C37 120.9(8) . .
C48 C43 C44 118.8(7) . .
C48 C43 P1 125.0(6) . .
C44 C43 P1 116.2(6) . .
C45 C44 C43 120.6(8) . .
C44 C45 C46 120.2(8) . .
C47 C46 C45 119.6(8) . .
C46 C47 C48 120.5(8) . .
C43 C48 C47 120.3(7) . .
C50 C49 C54 119.4(7) . .
C50 C49 P1 123.3(6) . .
C54 C49 P1 117.2(6) . .
C49 C50 C51 119.1(8) . .
C52 C51 C50 120.2(8) . .
C51 C52 C53 120.4(8) . .
C54 C53 C52 120.1(8) . .
C53 C54 C49 120.7(8) . .
C60 C55 C56 119.2(7) . .
C60 C55 P2 122.3(6) . .
C56 C55 P2 118.4(5) . .
C57 C56 C55 120.2(7) . .
C56 C57 C58 120.9(8) . .
C59 C58 C57 119.3(7) . .
C58 C59 C60 120.7(8) . .
C55 C60 C59 119.7(7) . .
C66 C61 C62 118.7(7) . .
C66 C61 P2 123.0(6) . .
C62 C61 P2 118.3(6) . .
C63 C62 C61 120.0(8) . .
C64 C63 C62 121.3(8) . .
C65 C64 C63 118.8(9) . .
C64 C65 C66 121.7(9) . .
C61 C66 C65 119.5(9) . .
C72 C67 C68 119.6(7) . .
C72 C67 P2 118.3(6) . .
C68 C67 P2 122.1(6) . .
C67 C68 C69 120.6(8) . .
C70 C69 C68 118.9(8) . .
C71 C70 C69 120.4(8) . .
C70 C71 C72 120.2(8) . .
C67 C72 C71 120.3(7) . .
C74 C73 C78 119.0(10) . .
C74 C73 P3 123.3(8) . .
C78 C73 P3 117.6(8) . .
C73 C74 C75 120.0(12) . .
C76 C75 C74 121.0(14) . .
C75 C76 C77 121.0(12) . .
C78 C77 C76 118.3(13) . .
C77 C78 C73 120.6(13) . .
C80 C79 C84 117.7(7) . .
C80 C79 P3 119.2(6) . .
C84 C79 P3 123.0(6) . .
C79 C80 C81 122.0(8) . .
C80 C81 C82 119.3(8) . .
C83 C82 C81 119.0(8) . .
C82 C83 C84 121.6(8) . .
C83 C84 C79 120.4(8) . .
C90 C85 C86 119.1(7) . .
C90 C85 P3 122.3(6) . .
C86 C85 P3 118.6(6) . .
C87 C86 C85 121.2(8) . .
C86 C87 C88 118.7(8) . .
C89 C88 C87 121.0(8) . .
C88 C89 C90 119.3(8) . .
C85 C90 C89 120.7(8) . .
C96 C91 C92 119.0(10) . .
C96 C91 P4 122.2(9) . .
C92 C91 P4 118.7(7) . .
C91 C92 C93 119.4(10) . .
C94 C93 C92 121.0(11) . .
C93 C94 C95 119.9(10) . .
C94 C95 C96 121.2(12) . .
C91 C96 C95 119.4(12) . .
C98 C97 C102 119.9(8) . .
C98 C97 P4 123.9(6) . .
C102 C97 P4 116.2(6) . .
C97 C98 C99 119.7(8) . .
C100 C99 C98 119.1(9) . .
C99 C100 C101 121.9(9) . .
C100 C101 C102 119.2(8) . .
C101 C102 C97 120.3(8) . .
C108 C103 C104 119.8(8) . .
C108 C103 P4 119.7(6) . .
C104 C103 P4 120.5(7) . .
C105 C104 C103 120.9(9) . .
C104 C105 C106 119.4(10) . .
C107 C106 C105 119.7(9) . .
C106 C107 C108 121.0(10) . .
C103 C108 C107 119.2(9) . .
C110 C109 C114 119.6(7) . .
C110 C109 P5 120.2(6) . .
C114 C109 P5 119.9(6) . .
C109 C110 C111 120.2(8) . .
C112 C111 C110 119.6(8) . .
C111 C112 C113 120.4(8) . .
C114 C113 C112 119.8(9) . .
C113 C114 C109 120.4(8) . .
C120 C115 C116 117.6(7) . .
C120 C115 P5 123.3(6) . .
C116 C115 P5 118.9(6) . .
C117 C116 C115 120.6(8) . .
C118 C117 C116 119.7(8) . .
C119 C118 C117 121.1(8) . .
C118 C119 C120 119.2(9) . .
C119 C120 C115 121.8(8) . .
C122 C121 C126 120.0(7) . .
C122 C121 P5 116.2(5) . .
C126 C121 P5 123.9(6) . .
C121 C122 C123 119.2(7) . .
C124 C123 C122 120.9(8) . .
C125 C124 C123 119.8(8) . .
C124 C125 C126 120.9(8) . .
C125 C126 C121 119.2(8) . .
C128 C127 C132 119.0(7) . .
C128 C127 P6 120.7(6) . .
C132 C127 P6 120.2(6) . .
C127 C128 C129 120.5(7) . .
C130 C129 C128 120.3(8) . .
C129 C130 C131 119.6(8) . .
C130 C131 C132 119.8(8) . .
C131 C132 C127 120.7(9) . .
C134 C133 C138 118.5(7) . .
C134 C133 P6 123.4(6) . .
C138 C133 P6 117.9(6) . .
C133 C134 C135 121.2(8) . .
C136 C135 C134 119.0(8) . .
C135 C136 C137 122.0(8) . .
C136 C137 C138 118.1(8) . .
C137 C138 C133 121.2(8) . .
C140 C139 C144 117.7(7) . .
C140 C139 P6 126.4(6) . .
C144 C139 P6 115.9(6) . .
C139 C140 C141 120.7(9) . .
C142 C141 C140 120.2(8) . .
C143 C142 C141 120.5(8) . .
C142 C143 C144 119.4(9) . .
C143 C144 C139 121.4(8) . .
Cl1S C1S Cl2S 118.8(9) . .
Cl3S C2S Cl3S 84.0(15) . 2_665
C2S Cl3S C2S 96.0(15) . 2_665
C2S Cl3S Cl3S 49.5(9) . 2_665
C2S Cl3S Cl3S 46.4(8) 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 1.845(8) .
Ru1 C2 1.851(8) .
Ru1 O13 2.125(5) .
Ru1 O17 2.127(5) .
Ru1 P1 2.4433(18) .
Ru1 Ru2 2.7425(8) .
Ru2 C3 1.836(8) .
Ru2 C4 1.847(8) .
Ru2 O14 2.118(5) .
Ru2 O18 2.127(5) .
Ru2 P2 2.4349(19) .
Ru3 C6 1.842(8) .
Ru3 C5 1.845(8) .
Ru3 O15 2.116(5) .
Ru3 O21 2.126(5) .
Ru3 P3 2.436(2) .
Ru3 Ru4 2.7414(8) .
Ru4 C8 1.852(8) .
Ru4 C7 1.853(9) .
Ru4 O22 2.131(5) .
Ru4 O16 2.130(5) .
Ru4 P4 2.449(2) .
Ru5 C9 1.847(7) .
Ru5 C10 1.848(8) .
Ru5 O19 2.130(5) .
Ru5 O23 2.137(5) .
Ru5 P5 2.4300(19) .
Ru5 Ru6 2.7270(8) .
Ru6 C11 1.844(8) .
Ru6 C12 1.849(7) .
Ru6 O24 2.123(5) .
Ru6 O20 2.127(4) .
Ru6 P6 2.4289(19) .
P1 C49 1.824(7) .
P1 C43 1.830(7) .
P1 C37 1.842(7) .
P2 C61 1.833(8) .
P2 C55 1.834(7) .
P2 C67 1.838(7) .
P3 C79 1.827(7) .
P3 C85 1.839(8) .
P3 C73 1.856(8) .
P4 C91 1.810(8) .
P4 C97 1.837(8) .
P4 C103 1.847(8) .
P5 C115 1.819(7) .
P5 C121 1.828(7) .
P5 C109 1.847(7) .
P6 C139 1.808(7) .
P6 C133 1.830(7) .
P6 C127 1.834(7) .
O1 C1 1.153(8) .
O2 C2 1.157(9) .
O3 C3 1.167(9) .
O4 C4 1.146(9) .
O5 C5 1.149(9) .
O6 C6 1.151(9) .
O7 C7 1.147(9) .
O8 C8 1.152(9) .
O9 C9 1.138(9) .
O10 C10 1.147(8) .
O11 C11 1.148(9) .
O12 C12 1.153(8) .
O13 C13 1.271(8) .
O14 C13 1.264(8) .
O15 C20 1.255(9) .
O16 C20 1.254(9) .
O17 C21 1.255(8) .
O18 C21 1.259(8) .
O19 C28 1.273(8) .
O20 C28 1.269(8) .
O21 C29 1.252(9) .
O22 C29 1.261(8) .
O23 C36 1.281(8) .
O24 C36 1.271(8) .
C13 C14 1.488(10) .
C14 C19 1.397(10) .
C14 C15 1.397(11) .
C15 C16 1.377(11) .
C16 C17 1.378(10) .
C17 C18 1.389(11) .
C17 C20 1.507(10) .
C18 C19 1.364(11) .
C21 C22 1.518(9) .
C22 C27 1.380(10) .
C22 C23 1.385(10) .
C23 C24 1.395(10) .
C24 C25 1.377(10) .
C25 C26 1.389(10) .
C25 C28 1.501(9) .
C26 C27 1.383(10) .
C29 C30 1.505(10) .
C30 C31 1.381(10) .
C30 C35 1.397(10) .
C31 C32 1.400(10) .
C32 C33 1.389(10) .
C33 C34 1.391(10) .
C33 C36 1.504(10) .
C34 C35 1.381(10) .
C37 C42 1.384(11) .
C37 C38 1.391(12) .
C38 C39 1.384(12) .
C39 C40 1.373(14) .
C40 C41 1.379(14) .
C41 C42 1.376(12) .
C43 C48 1.384(10) .
C43 C44 1.394(10) .
C44 C45 1.384(11) .
C45 C46 1.384(12) .
C46 C47 1.376(12) .
C47 C48 1.392(11) .
C49 C50 1.390(11) .
C49 C54 1.391(10) .
C50 C51 1.403(12) .
C51 C52 1.369(13) .
C52 C53 1.379(12) .
C53 C54 1.367(11) .
C55 C60 1.380(10) .
C55 C56 1.393(11) .
C56 C57 1.373(11) .
C57 C58 1.381(11) .
C58 C59 1.368(12) .
C59 C60 1.400(11) .
C61 C66 1.382(11) .
C61 C62 1.408(11) .
C62 C63 1.379(11) .
C63 C64 1.369(14) .
C64 C65 1.369(14) .
C65 C66 1.394(13) .
C67 C72 1.380(10) .
C67 C68 1.387(10) .
C68 C69 1.400(11) .
C69 C70 1.394(12) .
C70 C71 1.378(12) .
C71 C72 1.392(11) .
C73 C74 1.366(13) .
C73 C78 1.392(17) .
C74 C75 1.384(16) .
C75 C76 1.332(19) .
C76 C77 1.387(18) .
C77 C78 1.387(15) .
C79 C80 1.375(11) .
C79 C84 1.389(11) .
C80 C81 1.385(11) .
C81 C82 1.388(12) .
C82 C83 1.361(12) .
C83 C84 1.378(11) .
C85 C90 1.376(11) .
C85 C86 1.386(11) .
C86 C87 1.386(12) .
C87 C88 1.385(13) .
C88 C89 1.379(13) .
C89 C90 1.392(12) .
C91 C96 1.401(15) .
C91 C92 1.407(13) .
C92 C93 1.409(14) .
C93 C94 1.367(18) .
C94 C95 1.368(19) .
C95 C96 1.409(18) .
C97 C98 1.385(11) .
C97 C102 1.391(11) .
C98 C99 1.410(12) .
C99 C100 1.364(13) .
C100 C101 1.380(13) .
C101 C102 1.384(12) .
C103 C108 1.373(12) .
C103 C104 1.394(12) .
C104 C105 1.370(12) .
C105 C106 1.388(15) .
C106 C107 1.380(15) .
C107 C108 1.386(13) .
C109 C110 1.376(11) .
C109 C114 1.392(11) .
C110 C111 1.381(11) .
C111 C112 1.381(13) .
C112 C113 1.379(14) .
C113 C114 1.366(12) .
C115 C120 1.395(11) .
C115 C116 1.402(11) .
C116 C117 1.385(12) .
C117 C118 1.374(13) .
C118 C119 1.372(13) .
C119 C120 1.376(12) .
C121 C122 1.381(11) .
C121 C126 1.404(10) .
C122 C123 1.395(11) .
C123 C124 1.378(12) .
C124 C125 1.364(13) .
C125 C126 1.390(11) .
C127 C128 1.379(11) .
C127 C132 1.386(11) .
C128 C129 1.386(11) .
C129 C130 1.379(13) .
C130 C131 1.385(13) .
C131 C132 1.388(12) .
C133 C134 1.366(11) .
C133 C138 1.397(11) .
C134 C135 1.381(12) .
C135 C136 1.370(13) .
C136 C137 1.370(13) .
C137 C138 1.382(12) .
C139 C140 1.382(11) .
C139 C144 1.398(11) .
C140 C141 1.388(12) .
C141 C142 1.369(13) .
C142 C143 1.369(13) .
C143 C144 1.383(12) .
C1S Cl1S 1.725(9) .
C1S Cl2S 1.875(9) .
C2S Cl3S 1.765(9) .
C2S Cl3S 1.85(2) 2_665
Cl3S C2S 1.85(2) 2_665
Cl3S Cl3S 2.42(4) 2_665
