#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:21:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180009 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030305.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_7030305
loop_
_publ_author_name
'Adams, Jeramie J.'
'Gruver, Brian C.'
'Donohoue, Rose'
'Arulsamy, Navamoney'
'Roddick, Dean M.'
_publ_section_title
;
 Acceptor pincer Ru(II) chemistry.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12601
_journal_page_last               12611
_journal_paper_doi               10.1039/c2dt31234d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'2(C24 B F20), 2(C15 H7 F12 O3 P2 Ru), C H2 Cl2'
_chemical_formula_sum            'C79 H16 B2 Cl2 F64 O6 P4 Ru2'
_chemical_formula_weight         2695.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6632(4)
_cell_length_b                   20.1318(5)
_cell_length_c                   23.9866(5)
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.26
_cell_volume                     9012.3(4)
_computing_cell_refinement       'Bruker APEX2 V. 2.2 (Bruker AXS Inc, 2007)'
_computing_data_collection       'Bruker APEX2 V. 2.2 (Bruker AXS Inc, 2007)'
_computing_data_reduction
'Bruker SAINT V. 7.34a (Bruker AXS Inc, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.14 (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL V. 6.14 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66906
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9484
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_plate
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+12.7418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                8458
_reflns_number_total             13752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31234d.txt
_cod_data_source_block           jja95m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7030305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.7500 0.7500 0.192117(12) 0.02397(8) Uani 1 2 d S
P1 P 0.65351(5) 0.68114(4) 0.17393(3) 0.02780(17) Uani 1 1 d .
C1 C 0.7500 0.7500 0.10233(15) 0.0247(8) Uani 1 2 d S
C8 C 0.7500 0.7500 0.27569(18) 0.0315(9) Uani 1 2 d S
C9 C 0.81559(19) 0.67333(16) 0.19005(12) 0.0317(7) Uani 1 1 d .
O1 O 0.7500 0.7500 0.32258(13) 0.0463(9) Uani 1 2 d S
O2 O 0.85280(15) 0.62989(13) 0.19008(10) 0.0450(6) Uani 1 1 d .
C2 C 0.69395(19) 0.72087(15) 0.07204(12) 0.0311(7) Uani 1 1 d .
C3 C 0.6950(2) 0.72014(16) 0.01391(12) 0.0343(7) Uani 1 1 d .
H3A H 0.6574 0.6988 -0.0060 0.041 Uiso 1 1 calc R
C4 C 0.7500 0.7500 -0.01491(17) 0.0317(9) Uani 1 2 d S
H4A H 0.7500 0.7500 -0.0545 0.038 Uiso 1 2 calc SR
C5 C 0.6289(2) 0.69384(19) 0.10173(13) 0.0403(8) Uani 1 1 d .
H5A H 0.6138 0.6513 0.0847 0.048 Uiso 1 1 calc R
H5B H 0.5887 0.7257 0.0991 0.048 Uiso 1 1 calc R
C6 C 0.6680(2) 0.58932(18) 0.18272(15) 0.0447(9) Uani 1 1 d .
F6A F 0.69494(15) 0.57670(11) 0.23191(9) 0.0585(7) Uani 1 1 d .
F6B F 0.60972(14) 0.55407(11) 0.17586(12) 0.0620(7) Uani 1 1 d .
F6C F 0.71693(16) 0.57074(12) 0.14494(11) 0.0667(7) Uani 1 1 d .
C7 C 0.5670(2) 0.6904(2) 0.21301(16) 0.0477(9) Uani 1 1 d .
F7A F 0.57307(16) 0.66692(16) 0.26410(10) 0.0765(9) Uani 1 1 d .
F7B F 0.51324(13) 0.65948(13) 0.18624(12) 0.0671(7) Uani 1 1 d .
F7C F 0.54925(11) 0.75330(11) 0.21594(10) 0.0494(5) Uani 1 1 d .
Ru2 Ru 0.7500 0.2500 0.146617(13) 0.02900(9) Uani 1 2 d S
C10 C 0.7500 0.2500 0.23629(16) 0.0262(8) Uani 1 2 d S
C17 C 0.82763(19) 0.18348(18) 0.14983(12) 0.0352(7) Uani 1 1 d .
C18 C 0.7500 0.2500 0.0632(2) 0.0433(12) Uani 1 2 d S
O3 O 0.87209(16) 0.14652(14) 0.15134(11) 0.0510(7) Uani 1 1 d .
O4 O 0.7500 0.2500 0.01619(14) 0.0590(12) Uani 1 2 d S
P2 P 0.66448(5) 0.16976(5) 0.16425(4) 0.0371(2) Uani 1 1 d .
C11 C 0.69789(18) 0.21503(15) 0.26626(12) 0.0317(7) Uani 1 1 d .
C12 C 0.6987(2) 0.21497(16) 0.32442(13) 0.0372(8) Uani 1 1 d .
H12A H 0.6636 0.1905 0.3443 0.045 Uiso 1 1 calc R
C13 C 0.7500 0.2500 0.35323(17) 0.0371(11) Uani 1 2 d S
H13A H 0.7500 0.2500 0.3928 0.045 Uiso 1 2 calc SR
C14 C 0.6388(2) 0.1790(2) 0.23656(15) 0.0491(10) Uani 1 1 d .
H14A H 0.5936 0.2046 0.2393 0.059 Uiso 1 1 calc R
H14B H 0.6312 0.1349 0.2537 0.059 Uiso 1 1 calc R
C15 C 0.6897(3) 0.0809(2) 0.15346(19) 0.0608(12) Uani 1 1 d .
F15A F 0.6408(2) 0.03877(15) 0.1702(2) 0.1175(15) Uani 1 1 d .
F15B F 0.7041(3) 0.07090(18) 0.10236(13) 0.164(3) Uani 1 1 d .
F15C F 0.74766(16) 0.06803(13) 0.18306(14) 0.0753(8) Uani 1 1 d .
C16 C 0.5772(2) 0.1715(2) 0.1254(2) 0.0555(11) Uani 1 1 d .
F16A F 0.58696(17) 0.16328(17) 0.07209(12) 0.0838(9) Uani 1 1 d .
F16B F 0.53311(15) 0.12423(15) 0.14431(13) 0.0770(8) Uani 1 1 d .
F16C F 0.54715(15) 0.23020(14) 0.13245(16) 0.0843(10) Uani 1 1 d .
B1 B 0.28458(19) 0.49816(17) 0.08002(13) 0.0263(7) Uani 1 1 d .
C19 C 0.33958(17) 0.52994(15) 0.03318(11) 0.0279(6) Uani 1 1 d .
F20 F 0.32292(11) 0.64432(9) 0.05511(8) 0.0381(5) Uani 1 1 d .
C20 C 0.35547(18) 0.59620(16) 0.02504(12) 0.0314(7) Uani 1 1 d .
F21 F 0.41623(13) 0.68466(11) -0.01964(10) 0.0534(6) Uani 1 1 d .
C21 C 0.4049(2) 0.61931(17) -0.01333(14) 0.0384(8) Uani 1 1 d .
F22 F 0.49106(12) 0.59629(12) -0.08252(9) 0.0509(6) Uani 1 1 d .
C22 C 0.44245(18) 0.57475(19) -0.04565(13) 0.0372(8) Uani 1 1 d .
F23 F 0.46647(11) 0.46341(11) -0.06973(8) 0.0450(5) Uani 1 1 d .
C23 C 0.43014(18) 0.50806(18) -0.03884(12) 0.0340(7) Uani 1 1 d .
F24 F 0.37248(11) 0.42125(9) 0.00507(8) 0.0371(4) Uani 1 1 d .
C24 C 0.38055(18) 0.48752(16) 0.00005(12) 0.0300(6) Uani 1 1 d .
C25 C 0.22807(17) 0.55354(15) 0.10660(12) 0.0272(6) Uani 1 1 d .
F26 F 0.24754(11) 0.52933(10) 0.20257(7) 0.0362(4) Uani 1 1 d .
C26 C 0.21129(17) 0.56193(15) 0.16251(12) 0.0289(6) Uani 1 1 d .
F27 F 0.14516(12) 0.60932(11) 0.23650(8) 0.0486(6) Uani 1 1 d .
C27 C 0.15738(18) 0.60347(17) 0.18149(14) 0.0357(7) Uani 1 1 d .
F28 F 0.06598(12) 0.68065(12) 0.16223(10) 0.0573(6) Uani 1 1 d .
C28 C 0.11756(19) 0.63933(18) 0.14430(16) 0.0403(8) Uani 1 1 d .
F29 F 0.09457(13) 0.66940(12) 0.05125(10) 0.0566(6) Uani 1 1 d .
C29 C 0.1322(2) 0.63375(18) 0.08822(15) 0.0399(8) Uani 1 1 d .
F30 F 0.19594(11) 0.58708(10) 0.01543(7) 0.0397(5) Uani 1 1 d .
C30 C 0.18599(18) 0.59142(16) 0.07134(13) 0.0321(7) Uani 1 1 d .
C31 C 0.34000(16) 0.46562(15) 0.12619(11) 0.0257(6) Uani 1 1 d .
F32 F 0.37639(11) 0.57351(9) 0.15299(8) 0.0377(4) Uani 1 1 d .
C32 C 0.38281(17) 0.50663(15) 0.15847(12) 0.0296(6) Uani 1 1 d .
F33 F 0.46868(12) 0.52910(11) 0.22856(9) 0.0482(5) Uani 1 1 d .
C33 C 0.43127(17) 0.48542(17) 0.19762(13) 0.0333(7) Uani 1 1 d .
F34 F 0.48927(11) 0.39560(12) 0.24240(9) 0.0484(5) Uani 1 1 d .
C34 C 0.44160(17) 0.41824(18) 0.20493(13) 0.0338(7) Uani 1 1 d .
F35 F 0.41245(12) 0.30899(10) 0.17910(9) 0.0461(5) Uani 1 1 d .
C35 C 0.40272(18) 0.37504(16) 0.17327(13) 0.0313(7) Uani 1 1 d .
F36 F 0.32033(11) 0.35136(9) 0.10451(7) 0.0333(4) Uani 1 1 d .
C36 C 0.35404(16) 0.39873(15) 0.13454(11) 0.0261(6) Uani 1 1 d .
C37 C 0.22726(17) 0.44316(15) 0.05439(12) 0.0284(6) Uani 1 1 d .
F38 F 0.19630(11) 0.41023(10) 0.14579(7) 0.0380(4) Uani 1 1 d .
C38 C 0.18514(18) 0.40570(16) 0.09043(14) 0.0330(7) Uani 1 1 d .
F39 F 0.09661(13) 0.32566(12) 0.11155(11) 0.0589(6) Uani 1 1 d .
C39 C 0.1316(2) 0.36257(18) 0.07392(17) 0.0423(8) Uani 1 1 d .
F40 F 0.06357(13) 0.31572(13) 0.00130(12) 0.0676(8) Uani 1 1 d .
C40 C 0.1157(2) 0.35703(19) 0.01820(18) 0.0463(9) Uani 1 1 d .
F41 F 0.14078(14) 0.38713(12) -0.07422(9) 0.0610(7) Uani 1 1 d .
C41 C 0.1540(2) 0.39294(18) -0.01900(15) 0.0422(9) Uani 1 1 d .
F42 F 0.24398(12) 0.46774(10) -0.04177(7) 0.0427(5) Uani 1 1 d .
C42 C 0.20826(18) 0.43455(16) -0.00120(13) 0.0341(7) Uani 1 1 d .
Cl1 Cl 0.49247(14) -0.00871(11) 0.06145(17) 0.1828(13) Uani 1 1 d .
C43 C 0.4696(5) -0.0291(4) -0.0040(4) 0.0515(19) Uiso 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C9 Ru1 C9 177.12(17) 2_665 .
C9 Ru1 C8 91.44(8) 2_665 .
C9 Ru1 C8 91.44(8) . .
C9 Ru1 C1 88.56(8) 2_665 .
C9 Ru1 C1 88.56(8) . .
C8 Ru1 C1 180.000(1) . .
C9 Ru1 P1 88.92(10) 2_665 .
C9 Ru1 P1 90.54(10) . .
C8 Ru1 P1 100.87(2) . .
C1 Ru1 P1 79.13(2) . .
C9 Ru1 P1 90.54(10) 2_665 2_665
C9 Ru1 P1 88.92(10) . 2_665
C8 Ru1 P1 100.87(2) . 2_665
C1 Ru1 P1 79.13(2) . 2_665
P1 Ru1 P1 158.26(4) . 2_665
C5 P1 C7 104.23(18) . .
C5 P1 C6 106.43(17) . .
C7 P1 C6 99.53(19) . .
C5 P1 Ru1 107.06(12) . .
C7 P1 Ru1 121.05(13) . .
C6 P1 Ru1 117.11(14) . .
C2 C1 C2 117.6(4) . 2_665
C2 C1 Ru1 121.20(18) . .
C2 C1 Ru1 121.20(18) 2_665 .
O1 C8 Ru1 180.000(1) . .
O2 C9 Ru1 178.5(3) . .
C3 C2 C1 120.8(3) . .
C3 C2 C5 118.7(3) . .
C1 C2 C5 120.4(3) . .
C4 C3 C2 120.6(3) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C3 119.7(4) . 2_665
C3 C4 H4A 120.2 . .
C3 C4 H4A 120.2 2_665 .
C2 C5 P1 107.4(2) . .
C2 C5 H5A 110.2 . .
P1 C5 H5A 110.2 . .
C2 C5 H5B 110.2 . .
P1 C5 H5B 110.2 . .
H5A C5 H5B 108.5 . .
F6A C6 F6B 109.1(3) . .
F6A C6 F6C 107.1(3) . .
F6B C6 F6C 109.3(3) . .
F6A C6 P1 110.3(3) . .
F6B C6 P1 113.5(3) . .
F6C C6 P1 107.3(2) . .
F7C C7 F7A 108.6(3) . .
F7C C7 F7B 106.5(3) . .
F7A C7 F7B 110.0(4) . .
F7C C7 P1 109.9(3) . .
F7A C7 P1 110.8(3) . .
F7B C7 P1 111.0(3) . .
C17 Ru2 C17 175.53(17) . 2_655
C17 Ru2 C18 92.23(9) . .
C17 Ru2 C18 92.24(9) 2_655 .
C17 Ru2 C10 87.77(9) . .
C17 Ru2 C10 87.76(9) 2_655 .
C18 Ru2 C10 180.0 . .
C17 Ru2 P2 91.47(11) . .
C17 Ru2 P2 87.71(11) 2_655 .
C18 Ru2 P2 100.55(2) . .
C10 Ru2 P2 79.45(2) . .
C17 Ru2 P2 87.71(11) . 2_655
C17 Ru2 P2 91.47(11) 2_655 2_655
C18 Ru2 P2 100.55(2) . 2_655
C10 Ru2 P2 79.45(2) . 2_655
P2 Ru2 P2 158.90(4) . 2_655
C11 C10 C11 118.2(4) . 2_655
C11 C10 Ru2 120.91(18) . .
C11 C10 Ru2 120.91(18) 2_655 .
O3 C17 Ru2 179.1(3) . .
O4 C18 Ru2 180.0 . .
C14 P2 C15 107.4(2) . .
C14 P2 C16 104.1(2) . .
C15 P2 C16 99.6(2) . .
C14 P2 Ru2 106.64(13) . .
C15 P2 Ru2 118.06(18) . .
C16 P2 Ru2 119.76(16) . .
C12 C11 C10 120.4(3) . .
C12 C11 C14 118.9(3) . .
C10 C11 C14 120.7(3) . .
C13 C12 C11 120.7(3) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C12 C13 C12 119.6(4) . 2_655
C12 C13 H13A 120.2 . .
C12 C13 H13A 120.2 2_655 .
C11 C14 P2 108.1(2) . .
C11 C14 H14A 110.1 . .
P2 C14 H14A 110.1 . .
C11 C14 H14B 110.1 . .
P2 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
F15B C15 F15A 109.9(5) . .
F15B C15 F15C 108.3(5) . .
F15A C15 F15C 106.2(4) . .
F15B C15 P2 109.8(3) . .
F15A C15 P2 113.7(4) . .
F15C C15 P2 108.7(3) . .
F16A C16 F16C 107.3(4) . .
F16A C16 F16B 109.2(4) . .
F16C C16 F16B 109.5(4) . .
F16A C16 P2 111.3(3) . .
F16C C16 P2 108.8(3) . .
F16B C16 P2 110.7(3) . .
C31 B1 C19 102.8(2) . .
C31 B1 C37 112.8(2) . .
C19 B1 C37 114.1(2) . .
C31 B1 C25 114.0(2) . .
C19 B1 C25 113.3(2) . .
C37 B1 C25 100.4(2) . .
C20 C19 C24 113.2(3) . .
C20 C19 B1 127.2(3) . .
C24 C19 B1 119.4(3) . .
F20 C20 C19 121.4(3) . .
F20 C20 C21 114.4(3) . .
C19 C20 C21 124.2(3) . .
F21 C21 C22 119.7(3) . .
F21 C21 C20 120.7(3) . .
C22 C21 C20 119.6(3) . .
F22 C22 C23 120.6(3) . .
F22 C22 C21 120.4(3) . .
C23 C22 C21 119.0(3) . .
F23 C23 C22 120.2(3) . .
F23 C23 C24 120.7(3) . .
C22 C23 C24 119.1(3) . .
F24 C24 C23 115.6(3) . .
F24 C24 C19 119.6(3) . .
C23 C24 C19 124.8(3) . .
C30 C25 C26 113.3(3) . .
C30 C25 B1 119.7(2) . .
C26 C25 B1 126.6(3) . .
F26 C26 C27 115.1(3) . .
F26 C26 C25 121.1(3) . .
C27 C26 C25 123.7(3) . .
F27 C27 C28 120.1(3) . .
F27 C27 C26 119.9(3) . .
C28 C27 C26 119.9(3) . .
F28 C28 C27 120.5(3) . .
F28 C28 C29 120.4(3) . .
C27 C28 C29 119.1(3) . .
F29 C29 C28 119.9(3) . .
F29 C29 C30 121.3(3) . .
C28 C29 C30 118.8(3) . .
F30 C30 C29 115.5(3) . .
F30 C30 C25 119.4(3) . .
C29 C30 C25 125.1(3) . .
C32 C31 C36 112.9(3) . .
C32 C31 B1 120.0(3) . .
C36 C31 B1 126.9(3) . .
F32 C32 C33 115.7(3) . .
F32 C32 C31 119.1(3) . .
C33 C32 C31 125.3(3) . .
F33 C33 C32 121.1(3) . .
F33 C33 C34 119.9(3) . .
C32 C33 C34 119.0(3) . .
F34 C34 C35 120.5(3) . .
F34 C34 C33 120.7(3) . .
C35 C34 C33 118.7(3) . .
F35 C35 C34 119.9(3) . .
F35 C35 C36 119.8(3) . .
C34 C35 C36 120.2(3) . .
F36 C36 C35 114.9(3) . .
F36 C36 C31 121.4(3) . .
C35 C36 C31 123.8(3) . .
C42 C37 C38 112.6(3) . .
C42 C37 B1 127.1(3) . .
C38 C37 B1 119.8(3) . .
F38 C38 C39 115.9(3) . .
F38 C38 C37 119.3(3) . .
C39 C38 C37 124.8(3) . .
F39 C39 C40 120.4(3) . .
F39 C39 C38 120.5(3) . .
C40 C39 C38 119.1(4) . .
F40 C40 C41 121.0(4) . .
F40 C40 C39 120.1(4) . .
C41 C40 C39 118.9(3) . .
F41 C41 C40 120.2(3) . .
F41 C41 C42 119.3(4) . .
C40 C41 C42 120.5(3) . .
F42 C42 C41 115.9(3) . .
F42 C42 C37 120.1(3) . .
C41 C42 C37 124.0(3) . .
C43 Cl1 C43 57.7(6) . 5_655
C43 C43 Cl1 62.6(5) 5_655 .
C43 C43 Cl1 59.7(5) 5_655 5_655
Cl1 C43 Cl1 122.3(6) . 5_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C9 1.971(3) 2_665
Ru1 C9 1.971(3) .
Ru1 C8 2.005(4) .
Ru1 C1 2.154(4) .
Ru1 P1 2.3140(8) .
Ru1 P1 2.3140(8) 2_665
P1 C5 1.810(3) .
P1 C7 1.876(4) .
P1 C6 1.880(4) .
C1 C2 1.402(4) .
C1 C2 1.402(4) 2_665
C8 O1 1.125(5) .
C9 O2 1.117(4) .
C2 C3 1.395(4) .
C2 C5 1.509(5) .
C3 C4 1.376(4) .
C3 H3A 0.9500 .
C4 C3 1.376(4) 2_665
C4 H4A 0.9500 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 F6A 1.307(4) .
C6 F6B 1.310(5) .
C6 F6C 1.339(5) .
C7 F7C 1.311(5) .
C7 F7A 1.318(5) .
C7 F7B 1.344(5) .
Ru2 C17 1.974(3) .
Ru2 C17 1.974(3) 2_655
Ru2 C18 2.002(5) .
Ru2 C10 2.151(4) .
Ru2 P2 2.3099(10) .
Ru2 P2 2.3099(10) 2_655
C10 C11 1.399(4) .
C10 C11 1.400(4) 2_655
C17 O3 1.115(4) .
C18 O4 1.127(6) .
P2 C14 1.809(4) .
P2 C15 1.868(4) .
P2 C16 1.877(4) .
C11 C12 1.395(4) .
C11 C14 1.499(5) .
C12 C13 1.375(4) .
C12 H12A 0.9500 .
C13 C12 1.375(4) 2_655
C13 H13A 0.9500 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 F15B 1.271(6) .
C15 F15A 1.308(6) .
C15 F15C 1.320(5) .
C16 F16A 1.303(5) .
C16 F16C 1.319(5) .
C16 F16B 1.336(5) .
B1 C31 1.651(4) .
B1 C19 1.651(4) .
B1 C37 1.658(5) .
B1 C25 1.662(4) .
C19 C20 1.381(4) .
C19 C24 1.395(4) .
F20 C20 1.352(4) .
C20 C21 1.384(4) .
F21 C21 1.341(4) .
C21 C22 1.377(5) .
F22 C22 1.339(4) .
C22 C23 1.372(5) .
F23 C23 1.348(4) .
C23 C24 1.377(4) .
F24 C24 1.348(4) .
C25 C30 1.383(4) .
C25 C26 1.387(4) .
F26 C26 1.346(4) .
C26 C27 1.385(4) .
F27 C27 1.344(4) .
C27 C28 1.367(5) .
F28 C28 1.343(4) .
C28 C29 1.377(5) .
F29 C29 1.340(4) .
C29 C30 1.377(5) .
F30 C30 1.357(3) .
C31 C32 1.385(4) .
C31 C36 1.386(4) .
F32 C32 1.358(4) .
C32 C33 1.372(4) .
F33 C33 1.346(4) .
C33 C34 1.377(5) .
F34 C34 1.344(4) .
C34 C35 1.364(5) .
F35 C35 1.349(4) .
C35 C36 1.384(4) .
F36 C36 1.351(3) .
C37 C42 1.391(4) .
C37 C38 1.391(5) .
F38 C38 1.347(4) .
C38 C39 1.382(5) .
F39 C39 1.339(4) .
C39 C40 1.374(6) .
F40 C40 1.342(4) .
C40 C41 1.353(6) .
F41 C41 1.352(4) .
C41 C42 1.382(5) .
F42 C42 1.356(4) .
Cl1 C43 1.679(9) .
Cl1 C43 1.726(9) 5_655
C43 C43 1.643(18) 5_655
C43 Cl1 1.726(9) 5_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 C2 C5 P1 -19.2(4)
C10 C11 C14 P2 16.7(4)
