#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014474.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_7014474
loop_
_publ_author_name
'Girotti, Rugiada'
'Romerosa, Antonio'
'Mañas, Sonia'
'Serrano-Ruiz, Manuel'
'Perutz, Robin'
_publ_section_title
;
 Photo-aquation of cis-[RuCl2(mPTA)4](CF3SO3)4 in water (mPTA =
 N-methyl-1,3,5-triaza-7-phosphaadamantane).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              828
_journal_page_last               836
_journal_paper_doi               10.1039/c0dt00885k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C32 H60 Cl2 F12 N12 O14 P4 Ru S4'
_chemical_formula_weight         1489.01
_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                95.730(3)
_cell_angle_beta                 104.781(3)
_cell_angle_gamma                92.138(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4700(15)
_cell_length_b                   13.7410(19)
_cell_length_c                   16.466(2)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.48
_cell_measurement_theta_min      1.988
_cell_volume                     2708.7(6)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12687
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         7711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+2.3485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                5294
_reflns_number_total             7711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00885K.TXT
_cod_data_source_block           la43_4s
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014474
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_assembly
_atom_site_disorder_group
Ru1 Ru 0.51514(5) 0.26402(5) 0.72563(4) 0.0182(2) Uani 1 1 d . . .
Cl1 Cl 0.55209(17) 0.44195(15) 0.73750(13) 0.0268(5) Uani 1 1 d . . .
Cl2 Cl 0.59936(17) 0.25815(15) 0.60440(13) 0.0277(5) Uani 1 1 d . . .
P1 P 0.35754(18) 0.28215(16) 0.61279(14) 0.0251(6) Uani 1 1 d . . .
P2 P 0.43589(17) 0.28783(15) 0.83497(14) 0.0208(5) Uani 1 1 d . . .
P3 P 0.49597(18) 0.09721(15) 0.70662(13) 0.0204(5) Uani 1 1 d . . .
P4 P 0.69884(17) 0.28176(16) 0.81532(14) 0.0219(5) Uani 1 1 d . . .
S1T S 0.2543(2) 0.59006(19) 0.74286(17) 0.0432(7) Uani 1 1 d . . .
S2T S 0.27317(19) 0.94876(17) 0.93529(15) 0.0323(6) Uani 1 1 d . . .
S3T S 0.77130(19) 0.65641(16) 0.81161(14) 0.0287(6) Uani 1 1 d . . .
S4T S 0.8653(2) 0.08594(18) 0.61553(16) 0.0375(6) Uani 1 1 d . . .
C1 C 0.3777(7) 0.3971(6) 0.5666(5) 0.032(2) Uani 1 1 d . . .
H1A H 0.3792 0.4526 0.6083 0.039 Uiso 1 1 calc R . .
H1B H 0.4489 0.3982 0.5530 0.039 Uiso 1 1 calc R . .
C2 C 0.2118(7) 0.2955(6) 0.6152(5) 0.032(2) Uani 1 1 d . . .
H2A H 0.1824 0.2354 0.6302 0.039 Uiso 1 1 calc R . .
H2B H 0.2090 0.3480 0.6585 0.039 Uiso 1 1 calc R . .
C3 C 0.3308(7) 0.1965(6) 0.5142(5) 0.033(2) Uani 1 1 d . . .
H3A H 0.3995 0.1899 0.4974 0.039 Uiso 1 1 calc R . .
H3B H 0.3062 0.1324 0.5250 0.039 Uiso 1 1 calc R . .
C4 C 0.1742(7) 0.4098(7) 0.5100(6) 0.037(2) Uani 1 1 d . . .
H4A H 0.1801 0.4595 0.5574 0.045 Uiso 1 1 calc R . .
H4B H 0.1180 0.4280 0.4623 0.045 Uiso 1 1 calc R . .
C5 C 0.1386(8) 0.2377(7) 0.4648(6) 0.042(3) Uani 1 1 d . . .
H5A H 0.0832 0.2486 0.4139 0.050 Uiso 1 1 calc R . .
H5B H 0.1171 0.1763 0.4825 0.050 Uiso 1 1 calc R . .
C6 C 0.2828(8) 0.3209(7) 0.4214(5) 0.038(2) Uani 1 1 d . . .
H6A H 0.2323 0.3331 0.3685 0.046 Uiso 1 1 calc R . .
H6B H 0.3562 0.3154 0.4121 0.046 Uiso 1 1 calc R . .
C7 C 0.3125(8) 0.5001(6) 0.4528(6) 0.045(3) Uani 1 1 d . . .
H7A H 0.3806 0.4951 0.4362 0.068 Uiso 1 1 calc R . .
H7B H 0.3201 0.5546 0.4955 0.068 Uiso 1 1 calc R . .
H7C H 0.2532 0.5097 0.4046 0.068 Uiso 1 1 calc R . .
C8 C 0.4825(6) 0.2219(6) 0.9297(5) 0.0220(19) Uani 1 1 d . . .
H8A H 0.4663 0.1520 0.9133 0.026 Uiso 1 1 calc R . .
H8B H 0.5623 0.2334 0.9518 0.026 Uiso 1 1 calc R . .
C9 C 0.2844(6) 0.2652(6) 0.8217(5) 0.025(2) Uani 1 1 d . . .
H9A H 0.2442 0.3028 0.7782 0.030 Uiso 1 1 calc R . .
H9B H 0.2635 0.1963 0.8028 0.030 Uiso 1 1 calc R . .
C10 C 0.4495(6) 0.4139(6) 0.8898(5) 0.0201(19) Uani 1 1 d . . .
H10A H 0.5277 0.4348 0.9109 0.024 Uiso 1 1 calc R . .
H10B H 0.4155 0.4579 0.8495 0.024 Uiso 1 1 calc R . .
C11 C 0.2774(7) 0.3965(6) 0.9316(5) 0.026(2) Uani 1 1 d . . .
H11A H 0.2453 0.4354 0.8865 0.031 Uiso 1 1 calc R . .
H11B H 0.2436 0.4128 0.9777 0.031 Uiso 1 1 calc R . .
C12 C 0.4485(7) 0.3640(6) 1.0261(5) 0.023(2) Uani 1 1 d . . .
H12A H 0.4209 0.3807 1.0754 0.028 Uiso 1 1 calc R . .
H12B H 0.5280 0.3800 1.0422 0.028 Uiso 1 1 calc R . .
C13 C 0.3006(6) 0.2343(6) 0.9669(5) 0.024(2) Uani 1 1 d . . .
H13A H 0.2839 0.1654 0.9462 0.029 Uiso 1 1 calc R . .
H13B H 0.2674 0.2483 1.0137 0.029 Uiso 1 1 calc R . .
C14 C 0.4681(7) 0.2005(6) 1.0748(5) 0.031(2) Uani 1 1 d . . .
H14A H 0.5476 0.2100 1.0937 0.046 Uiso 1 1 calc R . .
H14B H 0.4472 0.1318 1.0600 0.046 Uiso 1 1 calc R . .
H14C H 0.4362 0.2254 1.1193 0.046 Uiso 1 1 calc R . .
C15 C 0.5665(7) 0.0187(6) 0.7865(5) 0.030(2) Uani 1 1 d . . .
H15A H 0.6459 0.0353 0.8012 0.035 Uiso 1 1 calc R . .
H15B H 0.5411 0.0323 0.8372 0.035 Uiso 1 1 calc R . .
C16 C 0.5393(7) 0.0359(6) 0.6160(5) 0.024(2) Uani 1 1 d . . .
H16A H 0.4976 0.0594 0.5644 0.029 Uiso 1 1 calc R . .
H16B H 0.6175 0.0532 0.6228 0.029 Uiso 1 1 calc R . .
C17 C 0.3565(6) 0.0319(5) 0.6845(5) 0.021(2) Uani 1 1 d . . .
H17A H 0.3263 0.0465 0.7328 0.025 Uiso 1 1 calc R . .
H17B H 0.3074 0.0565 0.6363 0.025 Uiso 1 1 calc R . .
C18 C 0.5854(7) -0.1115(6) 0.6823(5) 0.030(2) Uani 1 1 d . . .
H18A H 0.6625 -0.0877 0.6934 0.036 Uiso 1 1 calc R . .
H18B H 0.5819 -0.1824 0.6710 0.036 Uiso 1 1 calc R . .
C19 C 0.4079(7) -0.1048(6) 0.5909(5) 0.025(2) Uani 1 1 d . . .
H19A H 0.4006 -0.1754 0.5763 0.030 Uiso 1 1 calc R . .
H19B H 0.3660 -0.0755 0.5423 0.030 Uiso 1 1 calc R . .
C20 C 0.4318(7) -0.1205(6) 0.7424(5) 0.031(2) Uani 1 1 d . . .
H20A H 0.4059 -0.1019 0.7922 0.038 Uiso 1 1 calc R . .
H20B H 0.4262 -0.1915 0.7322 0.038 Uiso 1 1 calc R . .
C21 C 0.2423(7) -0.1254(6) 0.6479(6) 0.037(2) Uani 1 1 d . . .
H21A H 0.2124 -0.1098 0.6955 0.055 Uiso 1 1 calc R . .
H21B H 0.2443 -0.1952 0.6373 0.055 Uiso 1 1 calc R . .
H21C H 0.1963 -0.1010 0.5990 0.055 Uiso 1 1 calc R . .
C22 C 0.7854(7) 0.1842(6) 0.8632(6) 0.032(2) Uani 1 1 d . . .
H22A H 0.7516 0.1562 0.9033 0.038 Uiso 1 1 calc R . .
H22B H 0.7877 0.1324 0.8192 0.038 Uiso 1 1 calc R . .
C23 C 0.7360(6) 0.3764(6) 0.9085(5) 0.026(2) Uani 1 1 d . . .
H23A H 0.7081 0.4382 0.8914 0.031 Uiso 1 1 calc R . .
H23B H 0.7002 0.3574 0.9508 0.031 Uiso 1 1 calc R . .
C24 C 0.7960(7) 0.3300(6) 0.7596(5) 0.030(2) Uani 1 1 d . . .
H24A H 0.7957 0.2836 0.7111 0.036 Uiso 1 1 calc R . .
H24B H 0.7700 0.3907 0.7388 0.036 Uiso 1 1 calc R . .
C25 C 0.9036(7) 0.2989(6) 0.9766(5) 0.034(2) Uani 1 1 d . . .
H25A H 0.9803 0.3127 1.0089 0.041 Uiso 1 1 calc R . .
H25B H 0.8621 0.2751 1.0139 0.041 Uiso 1 1 calc R . .
C26 C 0.9164(7) 0.4250(6) 0.8892(6) 0.036(2) Uani 1 1 d . . .
H26A H 0.9931 0.4428 0.9199 0.043 Uiso 1 1 calc R . .
H26B H 0.8837 0.4836 0.8683 0.043 Uiso 1 1 calc R . .
C27 C 0.9586(7) 0.2549(6) 0.8496(6) 0.037(2) Uani 1 1 d . . .
H27A H 0.9527 0.2036 0.8034 0.044 Uiso 1 1 calc R . .
H27B H 1.0365 0.2671 0.8792 0.044 Uiso 1 1 calc R . .
C28 C 0.9858(7) 0.3861(7) 0.7627(6) 0.038(2) Uani 1 1 d . . .
H28A H 0.9832 0.3387 0.7152 0.057 Uiso 1 1 calc R . .
H28B H 1.0609 0.3971 0.7970 0.057 Uiso 1 1 calc R . .
H28C H 0.9597 0.4466 0.7430 0.057 Uiso 1 1 calc R . .
N1 N 0.2865(6) 0.4074(5) 0.4873(4) 0.036(2) Uani 1 1 d . . .
N2 N 0.1398(6) 0.3176(6) 0.5314(5) 0.037(2) Uani 1 1 d . . .
N3 N 0.2474(6) 0.2297(5) 0.4455(4) 0.0321(18) Uani 1 1 d . . .
N4 N 0.4265(5) 0.2540(5) 0.9990(4) 0.0207(16) Uani 1 1 d . . .
N5 N 0.2515(5) 0.2920(5) 0.9006(4) 0.0229(16) Uani 1 1 d . . .
N6 N 0.3971(5) 0.4219(5) 0.9611(4) 0.0224(16) Uani 1 1 d . . .
N7 N 0.3579(5) -0.0787(5) 0.6664(4) 0.0231(16) Uani 1 1 d . . .
N8 N 0.5461(6) -0.0852(5) 0.7575(4) 0.0289(18) Uani 1 1 d . . .
N9 N 0.5215(5) -0.0720(4) 0.6084(4) 0.0199(16) Uani 1 1 d . . .
N10 N 0.9139(5) 0.3489(5) 0.8137(4) 0.0291(18) Uani 1 1 d . . .
N11 N 0.8983(5) 0.2225(5) 0.9063(4) 0.0303(18) Uani 1 1 d . . .
N12 N 0.8576(6) 0.3902(5) 0.9462(4) 0.0317(18) Uani 1 1 d . . .
C1T C 0.1240(9) 0.6400(7) 0.7504(7) 0.044(3) Uani 1 1 d . . .
C2T C 0.1254(8) 0.9731(7) 0.9158(7) 0.039(2) Uani 1 1 d . . .
C3T C 0.8508(8) 0.7728(7) 0.8227(6) 0.033(2) Uani 1 1 d . . .
C4T C 1.0015(8) 0.0379(7) 0.6454(6) 0.038(2) Uani 1 1 d . . .
F1T F 0.1272(5) 0.7372(4) 0.7496(4) 0.0652(18) Uani 1 1 d . . .
F2T F 0.1022(6) 0.6210(5) 0.8220(4) 0.072(2) Uani 1 1 d . . .
F3T F 0.0406(5) 0.6005(5) 0.6857(4) 0.0662(18) Uani 1 1 d . . .
F4T F 0.0812(4) 0.9327(4) 0.9702(4) 0.0514(16) Uani 1 1 d . . .
F5T F 0.0720(5) 0.9378(4) 0.8391(4) 0.0634(18) Uani 1 1 d . . .
F6T F 0.1151(4) 1.0698(4) 0.9247(4) 0.0612(18) Uani 1 1 d . . .
F7T F 0.8172(5) 0.8404(4) 0.8711(4) 0.0588(17) Uani 1 1 d . . .
F8T F 0.8423(4) 0.8057(4) 0.7488(3) 0.0446(14) Uani 1 1 d . . .
F9T F 0.9572(4) 0.7628(4) 0.8565(4) 0.0554(16) Uani 1 1 d . . .
F10T F 0.9962(4) -0.0548(4) 0.6581(4) 0.0527(16) Uani 1 1 d . . .
F11T F 1.0561(4) 0.0463(4) 0.5861(3) 0.0570(17) Uani 1 1 d . . .
F12T F 1.0657(4) 0.0876(4) 0.7157(4) 0.0526(15) Uani 1 1 d . . .
O1T O 0.2295(5) 0.4872(4) 0.7415(4) 0.0429(17) Uani 1 1 d . . .
O2T O 0.2655(6) 0.6160(5) 0.6608(5) 0.062(2) Uani 1 1 d . . .
O3T O 0.3341(6) 0.6375(5) 0.8162(5) 0.082(3) Uani 1 1 d . . .
O4T O 0.2721(5) 0.8448(5) 0.9247(5) 0.055(2) Uani 1 1 d . . .
O5T O 0.3097(5) 1.0007(4) 0.8735(4) 0.0427(17) Uani 1 1 d . . .
O6T O 0.3206(5) 0.9916(5) 1.0202(4) 0.0499(18) Uani 1 1 d . . .
O7T O 0.6590(5) 0.6818(4) 0.7773(4) 0.0462(18) Uani 1 1 d . . .
O8T O 0.8151(5) 0.5918(4) 0.7551(3) 0.0304(15) Uani 1 1 d . . .
O9T O 0.7955(6) 0.6308(4) 0.8970(4) 0.0457(18) Uani 1 1 d . . .
O10T O 0.8102(5) 0.0255(5) 0.5398(4) 0.0413(17) Uani 1 1 d . . .
O11T O 0.8921(6) 0.1861(5) 0.6066(5) 0.063(2) Uani 1 1 d . . .
O12T O 0.8225(5) 0.0744(5) 0.6873(4) 0.0514(19) Uani 1 1 d . . .
O1W O 0.4776(5) 0.6468(4) 0.6323(4) 0.0470(18) Uani 1 1 d . . .
O2W O 0.9056(8) 0.3686(7) 0.5399(6) 0.105(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
P2 Ru1 P3 97.86(8) . . ?
P2 Ru1 P1 98.95(8) . . ?
P3 Ru1 P1 93.96(8) . . ?
P2 Ru1 P4 93.36(8) . . ?
P3 Ru1 P4 97.99(8) . . ?
P1 Ru1 P4 161.50(8) . . ?
P2 Ru1 Cl1 88.22(7) . . ?
P3 Ru1 Cl1 173.54(8) . . ?
P1 Ru1 Cl1 87.24(7) . . ?
P4 Ru1 Cl1 79.37(7) . . ?
P2 Ru1 Cl2 173.45(8) . . ?
P3 Ru1 Cl2 88.47(7) . . ?
P1 Ru1 Cl2 78.82(8) . . ?
P4 Ru1 Cl2 87.40(7) . . ?
Cl1 Ru1 Cl2 85.53(7) . . ?
C2 P1 C1 97.4(4) . . ?
C2 P1 C3 97.9(4) . . ?
C1 P1 C3 97.9(4) . . ?
C2 P1 Ru1 129.1(3) . . ?
C1 P1 Ru1 109.6(3) . . ?
C3 P1 Ru1 119.1(3) . . ?
C10 P2 C9 97.0(4) . . ?
C10 P2 C8 98.1(4) . . ?
C9 P2 C8 96.7(4) . . ?
C10 P2 Ru1 116.8(2) . . ?
C9 P2 Ru1 122.5(3) . . ?
C8 P2 Ru1 120.5(2) . . ?
C16 P3 C15 97.1(4) . . ?
C16 P3 C17 97.6(4) . . ?
C15 P3 C17 95.6(4) . . ?
C16 P3 Ru1 116.7(3) . . ?
C15 P3 Ru1 123.6(3) . . ?
C17 P3 Ru1 120.6(2) . . ?
C24 P4 C23 96.8(4) . . ?
C24 P4 C22 97.3(4) . . ?
C23 P4 C22 97.9(4) . . ?
C24 P4 Ru1 110.4(3) . . ?
C23 P4 Ru1 120.3(3) . . ?
C22 P4 Ru1 128.0(3) . . ?
O1T S1T O3T 116.7(4) . . ?
O1T S1T O2T 112.3(4) . . ?
O3T S1T O2T 116.2(5) . . ?
O1T S1T C1T 101.7(4) . . ?
O3T S1T C1T 104.0(5) . . ?
O2T S1T C1T 103.2(4) . . ?
O4T S2T O6T 113.8(4) . . ?
O4T S2T O5T 117.1(4) . . ?
O6T S2T O5T 112.9(4) . . ?
O4T S2T C2T 103.7(4) . . ?
O6T S2T C2T 103.9(5) . . ?
O5T S2T C2T 103.3(4) . . ?
O7T S3T O9T 115.2(4) . . ?
O7T S3T O8T 114.8(4) . . ?
O9T S3T O8T 114.0(3) . . ?
O7T S3T C3T 102.6(4) . . ?
O9T S3T C3T 103.2(4) . . ?
O8T S3T C3T 104.9(4) . . ?
O10T S4T O12T 115.5(4) . . ?
O10T S4T O11T 116.2(4) . . ?
O12T S4T O11T 113.6(5) . . ?
O10T S4T C4T 103.7(4) . . ?
O12T S4T C4T 103.0(4) . . ?
O11T S4T C4T 102.2(4) . . ?
N1 C1 P1 112.5(6) . . ?
N2 C2 P1 112.2(6) . . ?
N3 C3 P1 112.3(5) . . ?
N2 C4 N1 112.4(7) . . ?
N2 C5 N3 112.6(7) . . ?
N3 C6 N1 113.0(7) . . ?
N4 C8 P2 112.6(5) . . ?
N5 C9 P2 112.5(5) . . ?
N6 C10 P2 112.9(5) . . ?
N6 C11 N5 112.6(6) . . ?
N6 C12 N4 112.9(6) . . ?
N5 C13 N4 113.0(6) . . ?
N8 C15 P3 113.1(5) . . ?
N9 C16 P3 112.4(5) . . ?
N7 C17 P3 113.6(5) . . ?
N9 C18 N8 113.0(6) . . ?
N9 C19 N7 112.6(6) . . ?
N8 C20 N7 111.3(6) . . ?
N11 C22 P4 111.6(6) . . ?
N12 C23 P4 112.4(5) . . ?
N10 C24 P4 113.9(6) . . ?
N11 C25 N12 111.7(7) . . ?
N12 C26 N10 112.9(7) . . ?
N11 C27 N10 111.5(6) . . ?
C7 N1 C6 109.0(7) . . ?
C7 N1 C1 108.5(7) . . ?
C6 N1 C1 109.8(6) . . ?
C7 N1 C4 111.2(7) . . ?
C6 N1 C4 109.4(7) . . ?
C1 N1 C4 108.9(7) . . ?
C4 N2 C5 111.7(7) . . ?
C4 N2 C2 111.3(7) . . ?
C5 N2 C2 110.7(7) . . ?
C6 N3 C3 112.0(7) . . ?
C6 N3 C5 110.2(7) . . ?
C3 N3 C5 112.5(7) . . ?
C14 N4 C13 109.1(6) . . ?
C14 N4 C12 108.7(6) . . ?
C13 N4 C12 106.8(6) . . ?
C14 N4 C8 110.8(6) . . ?
C13 N4 C8 110.4(6) . . ?
C12 N4 C8 110.9(6) . . ?
C13 N5 C11 109.1(6) . . ?
C13 N5 C9 113.0(6) . . ?
C11 N5 C9 112.2(6) . . ?
C12 N6 C11 110.9(6) . . ?
C12 N6 C10 112.1(6) . . ?
C11 N6 C10 111.0(6) . . ?
C21 N7 C17 110.1(6) . . ?
C21 N7 C20 109.2(6) . . ?
C17 N7 C20 110.2(6) . . ?
C21 N7 C19 110.0(6) . . ?
C17 N7 C19 110.3(5) . . ?
C20 N7 C19 106.8(6) . . ?
C20 N8 C15 113.8(6) . . ?
C20 N8 C18 109.8(7) . . ?
C15 N8 C18 111.9(7) . . ?
C19 N9 C18 110.4(6) . . ?
C19 N9 C16 113.2(6) . . ?
C18 N9 C16 111.5(6) . . ?
C28 N10 C24 109.6(6) . . ?
C28 N10 C26 109.7(7) . . ?
C24 N10 C26 109.4(6) . . ?
C28 N10 C27 109.9(6) . . ?
C24 N10 C27 110.8(6) . . ?
C26 N10 C27 107.3(7) . . ?
C27 N11 C22 112.8(7) . . ?
C27 N11 C25 111.1(7) . . ?
C22 N11 C25 113.3(7) . . ?
C26 N12 C25 110.0(7) . . ?
C26 N12 C23 112.7(7) . . ?
C25 N12 C23 111.3(7) . . ?
F2T C1T F1T 107.5(8) . . ?
F2T C1T F3T 108.9(9) . . ?
F1T C1T F3T 107.9(8) . . ?
F2T C1T S1T 109.9(7) . . ?
F1T C1T S1T 112.0(7) . . ?
F3T C1T S1T 110.5(7) . . ?
F5T C2T F4T 109.4(8) . . ?
F5T C2T F6T 108.6(8) . . ?
F4T C2T F6T 109.0(8) . . ?
F5T C2T S2T 110.1(7) . . ?
F4T C2T S2T 110.2(6) . . ?
F6T C2T S2T 109.6(6) . . ?
F7T C3T F9T 108.1(7) . . ?
F7T C3T F8T 107.7(7) . . ?
F9T C3T F8T 107.3(7) . . ?
F7T C3T S3T 111.6(6) . . ?
F9T C3T S3T 110.3(6) . . ?
F8T C3T S3T 111.6(6) . . ?
F10T C4T F12T 107.6(8) . . ?
F10T C4T F11T 108.1(8) . . ?
F12T C4T F11T 105.5(7) . . ?
F10T C4T S4T 112.3(6) . . ?
F12T C4T S4T 111.8(7) . . ?
F11T C4T S4T 111.2(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.267(2) . ?
Ru1 P3 2.277(2) . ?
Ru1 P1 2.375(2) . ?
Ru1 P4 2.377(2) . ?
Ru1 Cl1 2.450(2) . ?
Ru1 Cl2 2.478(2) . ?
P1 C2 1.844(8) . ?
P1 C1 1.855(8) . ?
P1 C3 1.856(9) . ?
P2 C10 1.853(8) . ?
P2 C9 1.857(8) . ?
P2 C8 1.858(8) . ?
P3 C16 1.850(8) . ?
P3 C15 1.852(8) . ?
P3 C17 1.859(8) . ?
P4 C24 1.838(8) . ?
P4 C23 1.858(8) . ?
P4 C22 1.862(8) . ?
S1T O1T 1.432(6) . ?
S1T O3T 1.433(7) . ?
S1T O2T 1.470(7) . ?
S1T C1T 1.815(10) . ?
S2T O4T 1.421(6) . ?
S2T O6T 1.428(7) . ?
S2T O5T 1.452(6) . ?
S2T C2T 1.838(10) . ?
S3T O7T 1.440(6) . ?
S3T O9T 1.442(6) . ?
S3T O8T 1.443(6) . ?
S3T C3T 1.819(10) . ?
S4T O10T 1.425(6) . ?
S4T O12T 1.435(6) . ?
S4T O11T 1.435(7) . ?
S4T C4T 1.812(9) . ?
C1 N1 1.520(10) . ?
C2 N2 1.508(10) . ?
C3 N3 1.451(10) . ?
C4 N2 1.428(11) . ?
C4 N1 1.540(11) . ?
C5 N2 1.469(11) . ?
C5 N3 1.476(11) . ?
C6 N3 1.439(10) . ?
C6 N1 1.518(11) . ?
C7 N1 1.502(10) . ?
C8 N4 1.520(9) . ?
C9 N5 1.476(9) . ?
C10 N6 1.478(9) . ?
C11 N6 1.464(10) . ?
C11 N5 1.470(10) . ?
C12 N6 1.431(9) . ?
C12 N4 1.527(10) . ?
C13 N5 1.437(9) . ?
C13 N4 1.528(9) . ?
C14 N4 1.500(9) . ?
C15 N8 1.451(10) . ?
C16 N9 1.479(9) . ?
C17 N7 1.521(9) . ?
C18 N9 1.442(10) . ?
C18 N8 1.462(10) . ?
C19 N9 1.419(9) . ?
C19 N7 1.545(10) . ?
C20 N8 1.440(10) . ?
C20 N7 1.529(10) . ?
C21 N7 1.500(10) . ?
C22 N11 1.457(10) . ?
C23 N12 1.482(10) . ?
C24 N10 1.509(10) . ?
C25 N11 1.470(10) . ?
C25 N12 1.478(10) . ?
C26 N12 1.436(10) . ?
C26 N10 1.535(11) . ?
C27 N11 1.432(10) . ?
C27 N10 1.538(10) . ?
C28 N10 1.485(10) . ?
C1T F2T 1.325(10) . ?
C1T F1T 1.336(10) . ?
C1T F3T 1.337(11) . ?
C2T F5T 1.303(11) . ?
C2T F4T 1.321(10) . ?
C2T F6T 1.337(10) . ?
C3T F7T 1.313(9) . ?
C3T F9T 1.319(10) . ?
C3T F8T 1.320(9) . ?
C4T F10T 1.314(10) . ?
C4T F12T 1.333(10) . ?
C4T F11T 1.336(10) . ?
