#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:17:56 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041901.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_7041901
loop_
_publ_author_name
'Häller, L Jonas L'
'Mas-Marzá, Elena'
'Cybulski, Mateusz K.'
'Sanguramath, Rajashekharayya A.'
'Macgregor, Stuart A.'
'Mahon, Mary F.'
'Raynaud, Christophe'
'Russell, Christopher A.'
'Whittlesey, Michael K.'
_publ_section_title
;
 Computation provides chemical insight into the diverse hydride NMR
 chemical shifts of [Ru(NHC)4(L)H](0/+) species (NHC = N-heterocyclic
 carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H(-), F(-) and Cl(-))
 and their [Ru(R2PCH2CH2PR2)2(L)H](+) congeners.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2861
_journal_page_last               2873
_journal_paper_doi               10.1039/c7dt00117g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'2(C14 H24.5 N4 O Ru0.5 S0.5), 2(C16 H6 B0.5 F12)'
_chemical_formula_sum            'C60 H61 B F24 N8 O2 Ru S'
_chemical_formula_weight         1526.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-09 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.0640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.9750(2)
_cell_length_b                   19.3490(2)
_cell_length_c                   18.3470(2)
_cell_measurement_reflns_used    37172
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     6625.89(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63241
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.522
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 5105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         15127
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+0.9629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                12361
_reflns_number_total             15127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00117g2.cif
_cod_data_source_block           k09mkw29
_cod_depositor_comments
'Adding full bibliography for 7041901--7041903.cif.'
_cod_original_cell_volume        6625.89(14)
_cod_database_code               7041901
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 0.54295(2) 1.0000 0.01640(12) Uani 0.9 2 d DS T P A 1
Ru2 Ru 0.0000 0.30214(2) 0.5000 0.02008(12) Uani 1 2 d DS T P B 1
Ru1A Ru 0.5000 0.5752(3) 1.0000 0.01640(12) Uani 0.1 2 d S T P A 2
S1 S 0.5000 0.43052(8) 1.0000 0.0167(3) Uani 0.9 2 d S T P A 1
S2 S 0.0000 0.18911(7) 0.5000 0.0242(3) Uani 1 2 d S T P B 1
S1A S 0.5000 0.6884(10) 1.0000 0.043(4) Uiso 0.1 2 d S T P A 2
F1 F 0.24163(15) 0.77270(19) 0.9059(2) 0.0565(9) Uani 1 1 d . . . . .
F2 F 0.17359(18) 0.83812(17) 0.9008(2) 0.0549(9) Uani 1 1 d . . . . .
F3 F 0.19447(17) 0.73632(17) 0.9588(2) 0.0575(9) Uani 1 1 d . . . . .
F4 F 0.00454(18) 0.57216(16) 0.7264(3) 0.0590(9) Uani 1 1 d . . . . .
F5 F 0.0157(2) 0.54875(16) 0.6249(4) 0.0825(13) Uani 1 1 d . . . . .
F6 F -0.07820(15) 0.59883(15) 0.5718(2) 0.0506(8) Uani 1 1 d . . . . .
F7 F 0.17427(19) 1.01207(19) 0.7602(3) 0.0692(11) Uani 1 1 d . . . . .
F8 F 0.24073(15) 1.04246(17) 0.7375(2) 0.0483(7) Uani 1 1 d . . . . .
F9 F 0.1341(2) 1.07922(18) 0.6376(3) 0.115(2) Uani 1 1 d . . . . .
F10 F 0.2537(2) 0.8957(2) 0.5400(3) 0.0868(14) Uani 1 1 d . . . . .
F11 F 0.2126(3) 0.7956(2) 0.5165(4) 0.0972(14) Uani 1 1 d . . . . .
F12 F 0.1521(2) 0.8669(3) 0.3978(3) 0.1008(17) Uani 1 1 d . . . . .
F13 F 0.1602(2) 0.34909(17) 0.2335(3) 0.0604(10) Uani 1 1 d . . . . .
F14 F 0.2179(3) 0.3160(2) 0.1979(4) 0.0986(17) Uani 1 1 d . . . . .
F15 F 0.1069(3) 0.29426(18) 0.0965(3) 0.1067(17) Uani 1 1 d . . . . .
F16 F 0.2429(2) 0.4722(2) 0.0202(3) 0.0796(12) Uani 1 1 d . . . . .
F17 F 0.1426(2) 0.5095(2) -0.1175(3) 0.0736(11) Uani 1 1 d . . . . .
F18 F 0.2105(2) 0.57542(18) 0.0088(3) 0.0679(10) Uani 1 1 d . . . . .
F19 F 0.24592(15) 0.59289(17) 0.4014(2) 0.0465(7) Uani 1 1 d . . . . .
F20 F 0.17690(16) 0.53293(16) 0.4013(2) 0.0513(8) Uani 1 1 d . . . . .
F21 F 0.20731(16) 0.63449(16) 0.4640(2) 0.0506(8) Uani 1 1 d . . . . .
F22 F -0.06448(14) 0.78610(14) 0.0832(2) 0.0444(7) Uani 1 1 d . . . . .
F23 F 0.03941(15) 0.83198(13) 0.1707(2) 0.0394(6) Uani 1 1 d . . . . .
F24 F 0.00881(15) 0.79327(15) 0.2454(2) 0.0405(6) Uani 1 1 d . . . . .
O1 O 0.43608(15) 0.38881(15) 0.9485(2) 0.0234(7) Uani 0.9 1 d . . . A 1
O2 O -0.00812(17) 0.14770(16) 0.5575(2) 0.0355(7) Uani 1 1 d . . . B 1
O1A O 0.497(2) 0.731(2) 1.059(3) 0.059(10) Uiso 0.1 1 d . . . A 2
N1 N 0.34192(18) 0.59050(18) 0.8830(3) 0.0236(8) Uani 1 1 d . . . . .
N2 N 0.34033(17) 0.51670(17) 0.7949(2) 0.0217(7) Uani 1 1 d . . . . .
N3 N 0.45053(18) 0.60776(17) 0.8018(2) 0.0239(7) Uani 1 1 d . . . . .
N4 N 0.52428(17) 0.52553(17) 0.8542(2) 0.0231(8) Uani 1 1 d . . . . .
N5 N -0.03398(17) 0.35236(17) 0.6265(2) 0.0221(8) Uani 1 1 d . . . . .
N6 N 0.04747(18) 0.27505(18) 0.7103(2) 0.0249(7) Uani 1 1 d . . . . .
N7 N 0.14886(17) 0.36187(17) 0.6974(2) 0.0214(7) Uani 1 1 d . . . . .
N8 N 0.16655(17) 0.28226(18) 0.6360(2) 0.0240(8) Uani 1 1 d . . . . .
C1 C 0.3868(2) 0.5494(2) 0.8867(3) 0.0209(9) Uani 1 1 d . . . . .
C2 C 0.2699(2) 0.5366(2) 0.7375(3) 0.0256(9) Uani 1 1 d . . . . .
C3 C 0.2704(2) 0.5829(2) 0.7922(3) 0.0285(9) Uani 1 1 d . . . . .
C4 C 0.3576(2) 0.4675(2) 0.7546(3) 0.0306(10) Uani 1 1 d . . . . .
H4A H 0.4097 0.4617 0.8030 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.3396 0.4847 0.6901 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.3352 0.4228 0.7435 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.2087(2) 0.5069(3) 0.6352(3) 0.0395(11) Uani 1 1 d . . . . .
H5A H 0.1636 0.5266 0.6089 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.2079 0.4566 0.6408 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.2143 0.5180 0.5890 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.2111(2) 0.6210(3) 0.7707(4) 0.0441(13) Uani 1 1 d . . . . .
H6A H 0.1650 0.6061 0.7051 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.2171 0.6708 0.7687 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.2122 0.6113 0.8242 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.3642(3) 0.6402(2) 0.9601(3) 0.0327(10) Uani 1 1 d . . . . .
H7A H 0.3593 0.6194 1.0038 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.3339 0.6815 0.9272 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.4143 0.6532 1.0012 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.4935(2) 0.5611(2) 0.8794(3) 0.0212(9) Uani 1 1 d . . . . .
C9 C 0.4536(2) 0.5996(2) 0.7301(3) 0.0279(9) Uani 1 1 d . . . . .
C10 C 0.4999(2) 0.5475(2) 0.7621(3) 0.0280(9) Uani 1 1 d . . . . .
C11 C 0.4076(3) 0.6622(2) 0.7934(4) 0.0372(11) Uani 1 1 d . . . . .
H11A H 0.3569 0.6491 0.7421 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.4145 0.7055 0.7734 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.4227 0.6683 0.8590 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.4108(3) 0.6433(3) 0.6370(3) 0.0423(12) Uani 1 1 d . . . . .
H12A H 0.4193 0.6282 0.5951 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.4252 0.6918 0.6565 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.3598 0.6387 0.5983 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.5227(3) 0.5142(3) 0.7147(4) 0.0491(13) Uani 1 1 d . . . . .
H13A H 0.5005 0.5384 0.6517 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.5076 0.4657 0.6996 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.5750 0.5167 0.7617 0.074 Uiso 1 1 calc GR . . . .
C14 C 0.5784(2) 0.4717(2) 0.9152(3) 0.0310(10) Uani 1 1 d . . . . .
H14A H 0.5935 0.4687 0.9811 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.6199 0.4829 0.9255 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.5583 0.4272 0.8801 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.0037(2) 0.3084(2) 0.6190(3) 0.0209(8) Uani 1 1 d . . . . .
C16 C -0.0134(2) 0.3464(2) 0.7199(3) 0.0280(9) Uani 1 1 d . . . . .
C17 C 0.0371(2) 0.2973(3) 0.7715(3) 0.0277(9) Uani 1 1 d . . . . .
C18 C -0.0871(2) 0.4025(2) 0.5507(3) 0.0283(9) Uani 1 1 d . . . . .
H18A H -0.0781 0.4152 0.5087 0.042 Uiso 1 1 calc GR . . . .
H18B H -0.0840 0.4438 0.5845 0.042 Uiso 1 1 calc GR . . . .
H18C H -0.1351 0.3823 0.5078 0.042 Uiso 1 1 calc GR . . . .
C19 C -0.0443(3) 0.3902(3) 0.7483(4) 0.0417(12) Uani 1 1 d . . . . .
H19A H -0.0232 0.3771 0.8160 0.063 Uiso 1 1 calc GR . . . .
H19B H -0.0963 0.3834 0.6989 0.063 Uiso 1 1 calc GR . . . .
H19C H -0.0338 0.4389 0.7486 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.0774(3) 0.2681(3) 0.8741(3) 0.0436(12) Uani 1 1 d . . . . .
H20A H 0.1282 0.2802 0.9196 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.0723 0.2177 0.8694 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.0584 0.2872 0.9009 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.1035(2) 0.2242(2) 0.7486(3) 0.0308(10) Uani 1 1 d . . . . .
H21A H 0.1103 0.2218 0.7024 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.0891 0.1788 0.7528 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.1485 0.2382 0.8161 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.1127(2) 0.31765(19) 0.6164(3) 0.0199(9) Uani 1 1 d . . . . .
C23 C 0.2227(2) 0.3511(2) 0.7670(3) 0.0240(9) Uani 1 1 d . . . . .
C24 C 0.2342(2) 0.3017(3) 0.7288(3) 0.0268(9) Uani 1 1 d . . . . .
C25 C 0.1175(2) 0.4162(2) 0.7117(3) 0.0259(9) Uani 1 1 d . . . . .
H25A H 0.0691 0.4268 0.6465 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.1473 0.4578 0.7383 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.1149 0.4004 0.7598 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.2737(2) 0.3896(2) 0.8653(3) 0.0296(9) Uani 1 1 d . . . . .
H26A H 0.3228 0.3739 0.9039 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.2618 0.3808 0.9047 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.2701 0.4392 0.8518 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.3019(2) 0.2688(3) 0.7689(4) 0.0429(12) Uani 1 1 d . . . . .
H27A H 0.3431 0.2900 0.8338 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.3062 0.2756 0.7203 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.3009 0.2192 0.7787 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.1578(2) 0.2319(2) 0.5695(3) 0.0343(11) Uani 1 1 d . . . . .
H28A H 0.1069 0.2281 0.5067 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.1754 0.1868 0.6034 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.1850 0.2466 0.5534 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.0344(2) 0.7686(2) 0.5987(3) 0.0234(9) Uani 1 1 d . . . . .
C30 C 0.0933(2) 0.7877(2) 0.6991(3) 0.0239(9) Uani 1 1 d . . . . .
H30 H 0.1171 0.8299 0.7117 0.029 Uiso 1 1 calc R . . . .
C31 C 0.1185(2) 0.7477(2) 0.7813(3) 0.0246(9) Uani 1 1 d . . . . .
C32 C 0.0857(2) 0.6857(2) 0.7670(3) 0.0261(9) Uani 1 1 d . . . . .
H32 H 0.1027 0.6583 0.8232 0.031 Uiso 1 1 calc R . . . .
C33 C 0.0275(2) 0.6650(2) 0.6688(3) 0.0262(9) Uani 1 1 d . . . . .
C34 C 0.0023(2) 0.7061(2) 0.5873(3) 0.0262(9) Uani 1 1 d . . . . .
H34 H -0.0387 0.6910 0.5207 0.031 Uiso 1 1 calc R . . . .
C35 C 0.1815(2) 0.7729(2) 0.8864(3) 0.0308(10) Uani 1 1 d . . . . .
C36 C -0.0073(3) 0.5968(2) 0.6478(4) 0.0348(11) Uani 1 1 d . . . . .
C37 C 0.0640(2) 0.8657(2) 0.5277(3) 0.0258(9) Uani 1 1 d . . . . .
C38 C 0.0895(2) 0.9252(2) 0.5879(3) 0.0280(10) Uani 1 1 d . . . . .
H38 H 0.0658 0.9406 0.6074 0.034 Uiso 1 1 calc R . . . .
C39 C 0.1480(2) 0.9627(2) 0.6203(3) 0.0296(10) Uani 1 1 d . . . . .
C40 C 0.1833(3) 0.9423(2) 0.5917(3) 0.0337(11) Uani 1 1 d . . . . .
H40 H 0.2236 0.9674 0.6138 0.040 Uiso 1 1 calc R . . . .
C41 C 0.1584(3) 0.8849(3) 0.5305(3) 0.0342(11) Uani 1 1 d . . . . .
C42 C 0.1002(2) 0.8479(2) 0.4993(3) 0.0307(10) Uani 1 1 d . . . . .
H42 H 0.0842 0.8088 0.4569 0.037 Uiso 1 1 calc R . . . .
C43 C 0.1733(3) 1.0237(2) 0.6868(4) 0.0411(12) Uani 1 1 d . . . . .
C44 C 0.1945(3) 0.8618(3) 0.4977(5) 0.0507(15) Uani 1 1 d . . . . .
C45 C 0.0617(2) 0.5127(2) 0.0230(3) 0.0234(9) Uani 1 1 d . . . . .
C46 C 0.0839(2) 0.4506(2) 0.0778(3) 0.0267(9) Uani 1 1 d . . . . .
H46 H 0.0614 0.4368 0.0997 0.032 Uiso 1 1 calc R . . . .
C47 C 0.1374(3) 0.4086(2) 0.1014(3) 0.0298(10) Uani 1 1 d . . . . .
C48 C 0.1716(3) 0.4274(2) 0.0708(3) 0.0302(10) Uani 1 1 d . . . . .
H48 H 0.2079 0.3990 0.0863 0.036 Uiso 1 1 calc R . . . .
C49 C 0.1514(2) 0.4887(2) 0.0171(3) 0.0299(10) Uani 1 1 d . . . . .
C50 C 0.0976(2) 0.5300(2) -0.0064(3) 0.0266(9) Uani 1 1 d . . . . .
H50 H 0.0847 0.5714 -0.0436 0.032 Uiso 1 1 calc R . . . .
C51 C 0.1557(3) 0.3432(3) 0.1568(4) 0.0437(13) Uani 1 1 d . . . . .
C52 C 0.1867(3) 0.5104(3) -0.0172(4) 0.0380(12) Uani 1 1 d . . . . .
C53 C 0.0367(2) 0.6099(2) 0.1006(3) 0.0227(9) Uani 1 1 d . . . . .
C54 C 0.0969(2) 0.5878(2) 0.1991(3) 0.0246(9) Uani 1 1 d . . . . .
H54 H 0.1198 0.5459 0.2078 0.030 Uiso 1 1 calc R . . . .
C55 C 0.1243(2) 0.6252(2) 0.2848(3) 0.0250(9) Uani 1 1 d . . . . .
C56 C 0.0946(2) 0.6872(2) 0.2769(3) 0.0251(9) Uani 1 1 d . . . . .
H56 H 0.1139 0.7127 0.3356 0.030 Uiso 1 1 calc R . . . .
C57 C 0.0349(2) 0.7112(2) 0.1791(3) 0.0229(9) Uani 1 1 d . . . . .
C58 C 0.0070(2) 0.6731(2) 0.0940(3) 0.0244(9) Uani 1 1 d . . . . .
H58 H -0.0338 0.6904 0.0289 0.029 Uiso 1 1 calc R . . . .
C59 C 0.1875(3) 0.5972(2) 0.3871(4) 0.0325(11) Uani 1 1 d . . . . .
C60 C 0.0051(2) 0.7798(2) 0.1702(3) 0.0287(10) Uani 1 1 d . . . . .
B1 B 0.0000 0.8171(4) 0.5000 0.036(2) Uani 1 2 d S T P . .
B2 B 0.0000 0.5613(3) 0.0000 0.0104(12) Uani 1 2 d S T P . .
H1A H 0.5000 0.6256(4) 1.0000 0.038(19) Uiso 1 2 d DS T P . .
H H 0.0000 0.3848(4) 0.5000 0.016(14) Uiso 1 2 d DS T 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
Ru Ru -1.2594 0.8363 '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'
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
S1 Ru1 H1A 180.0 . .
C1 Ru1 S1 93.38(11) . .
C1 Ru1 S1 93.38(11) 2_657 .
C1 Ru1 C1 173.2(2) 2_657 .
C1 Ru1 C8 85.27(15) 2_657 2_657
C1 Ru1 C8 93.60(15) . 2_657
C1 Ru1 C8 93.60(15) 2_657 .
C1 Ru1 C8 85.28(15) . .
C1 Ru1 H1A 86.62(11) . .
C1 Ru1 H1A 86.62(11) 2_657 .
C8 Ru1 S1 99.52(10) 2_657 .
C8 Ru1 S1 99.52(10) . .
C8 Ru1 C8 161.0(2) 2_657 .
C8 Ru1 H1A 80.48(10) 2_657 .
C8 Ru1 H1A 80.48(10) . .
S2 Ru2 H 180.0 . .
C15 Ru2 S2 93.26(11) . .
C15 Ru2 S2 93.26(11) 2_556 .
C15 Ru2 C15 173.5(2) 2_556 .
C15 Ru2 C22 85.00(15) 2_556 2_556
C15 Ru2 C22 85.00(15) . .
C15 Ru2 C22 94.08(15) 2_556 .
C15 Ru2 C22 94.08(15) . 2_556
C15 Ru2 H 86.74(11) . .
C15 Ru2 H 86.74(11) 2_556 .
C22 Ru2 S2 98.11(10) . .
C22 Ru2 S2 98.11(10) 2_556 .
C22 Ru2 C22 163.8(2) 2_556 .
C22 Ru2 H 81.89(10) 2_556 .
C22 Ru2 H 81.89(10) . .
S1A Ru1A H1A 0.000(4) . .
C1 Ru1A S1A 103.28(18) 2_657 .
C1 Ru1A S1A 103.28(18) . .
C1 Ru1A C1 153.4(4) 2_657 .
C1 Ru1A H1A 103.28(18) 2_657 .
C1 Ru1A H1A 103.28(18) . .
C8 Ru1A S1A 97.37(18) 2_657 .
C8 Ru1A S1A 97.37(18) . .
C8 Ru1A C1 84.23(15) . .
C8 Ru1A C1 84.22(15) 2_657 2_657
C8 Ru1A C1 92.39(16) 2_657 .
C8 Ru1A C1 92.39(16) . 2_657
C8 Ru1A C8 165.3(4) 2_657 .
C8 Ru1A H1A 97.37(18) 2_657 .
C8 Ru1A H1A 97.37(18) . .
O1 S1 Ru1 123.67(13) . .
O1 S1 Ru1 123.68(13) 2_657 .
O1 S1 O1 112.7(3) 2_657 .
O2 S2 Ru2 123.48(14) . .
O2 S2 Ru2 123.48(14) 2_556 .
O2 S2 O2 113.0(3) 2_556 .
Ru1A S1A H1A 0.000(1) . .
O1A S1A Ru1A 126.2(18) . .
O1A S1A Ru1A 126.2(18) 2_657 .
O1A S1A O1A 108(4) 2_657 .
O1A S1A H1A 126.2(18) 2_657 .
O1A S1A H1A 126.2(18) . .
C1 N1 C3 112.2(3) . .
C1 N1 C7 125.7(3) . .
C3 N1 C7 121.9(4) . .
C1 N2 C2 112.1(3) . .
C1 N2 C4 127.5(3) . .
C2 N2 C4 120.4(3) . .
C8 N3 C9 111.7(3) . .
C8 N3 C11 126.5(4) . .
C9 N3 C11 121.8(3) . .
C8 N4 C10 112.3(3) . .
C8 N4 C14 125.7(3) . .
C10 N4 C14 122.0(4) . .
C15 N5 C16 112.3(3) . .
C15 N5 C18 125.9(3) . .
C16 N5 C18 121.8(3) . .
C15 N6 C17 112.4(3) . .
C15 N6 C21 127.3(4) . .
C17 N6 C21 120.3(3) . .
C22 N7 C23 111.6(3) . .
C22 N7 C25 126.6(3) . .
C23 N7 C25 121.8(3) . .
C22 N8 C24 112.1(3) . .
C22 N8 C28 125.7(3) . .
C24 N8 C28 122.2(3) . .
N1 C1 Ru1 129.4(3) . .
N1 C1 Ru1A 116.9(3) . .
N2 C1 Ru1 128.1(3) . .
N2 C1 Ru1A 137.3(3) . .
N2 C1 N1 102.4(3) . .
N2 C2 C5 122.5(4) . .
C3 C2 N2 107.3(3) . .
C3 C2 C5 130.2(4) . .
N1 C3 C6 122.4(4) . .
C2 C3 N1 106.0(4) . .
C2 C3 C6 131.6(4) . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C8 Ru1 127.4(3) . .
N3 C8 Ru1A 114.6(3) . .
N4 C8 Ru1 129.1(3) . .
N4 C8 Ru1A 141.6(3) . .
N4 C8 N3 103.2(3) . .
N3 C9 C12 122.2(4) . .
C10 C9 N3 107.1(3) . .
C10 C9 C12 130.7(4) . .
N4 C10 C13 122.9(4) . .
C9 C10 N4 105.8(4) . .
C9 C10 C13 131.3(4) . .
N3 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
N3 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N4 C14 H14A 109.5 . .
N4 C14 H14B 109.5 . .
N4 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N5 C15 Ru2 127.8(3) . .
N6 C15 Ru2 129.7(3) . .
N6 C15 N5 102.3(3) . .
N5 C16 C19 122.8(4) . .
C17 C16 N5 106.1(4) . .
C17 C16 C19 131.1(4) . .
N6 C17 C20 122.8(4) . .
C16 C17 N6 107.0(3) . .
C16 C17 C20 130.3(4) . .
N5 C18 H18A 109.5 . .
N5 C18 H18B 109.5 . .
N5 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N6 C21 H21A 109.5 . .
N6 C21 H21B 109.5 . .
N6 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N7 C22 Ru2 127.1(3) . .
N8 C22 Ru2 129.6(3) . .
N8 C22 N7 102.9(3) . .
N7 C23 C26 122.1(4) . .
C24 C23 N7 107.0(3) . .
C24 C23 C26 130.9(4) . .
N8 C24 C27 122.3(4) . .
C23 C24 N8 106.3(3) . .
C23 C24 C27 131.4(4) . .
N7 C25 H25A 109.5 . .
N7 C25 H25B 109.5 . .
N7 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N8 C28 H28A 109.5 . .
N8 C28 H28B 109.5 . .
N8 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C34 114.7(4) . .
C30 C29 B1 124.0(4) . .
C34 C29 B1 121.1(4) . .
C29 C30 H30 118.6 . .
C31 C30 C29 122.8(4) . .
C31 C30 H30 118.6 . .
C30 C31 C35 118.9(4) . .
C32 C31 C30 120.9(4) . .
C32 C31 C35 120.2(4) . .
C31 C32 H32 121.0 . .
C33 C32 C31 117.9(4) . .
C33 C32 H32 121.0 . .
C32 C33 C34 120.5(4) . .
C32 C33 C36 120.7(4) . .
C34 C33 C36 118.7(4) . .
C29 C34 H34 118.4 . .
C33 C34 C29 123.2(4) . .
C33 C34 H34 118.4 . .
F1 C35 C31 111.8(4) . .
F2 C35 F1 105.2(4) . .
F2 C35 C31 112.5(4) . .
F3 C35 F1 107.1(4) . .
F3 C35 F2 105.8(4) . .
F3 C35 C31 113.8(4) . .
F4 C36 C33 113.2(4) . .
F5 C36 F4 106.0(4) . .
F5 C36 F6 106.9(4) . .
F5 C36 C33 112.3(4) . .
F6 C36 F4 104.6(4) . .
F6 C36 C33 113.2(4) . .
C38 C37 B1 122.2(4) . .
C42 C37 C38 115.0(4) . .
C42 C37 B1 122.6(4) . .
C37 C38 H38 118.6 . .
C39 C38 C37 122.9(4) . .
C39 C38 H38 118.6 . .
C38 C39 C40 120.1(4) . .
C38 C39 C43 119.7(4) . .
C40 C39 C43 120.2(4) . .
C39 C40 H40 120.8 . .
C41 C40 C39 118.4(4) . .
C41 C40 H40 120.8 . .
C40 C41 C42 120.7(5) . .
C40 C41 C44 119.9(4) . .
C42 C41 C44 119.3(4) . .
C37 C42 H42 118.6 . .
C41 C42 C37 122.9(4) . .
C41 C42 H42 118.6 . .
F7 C43 C39 112.2(4) . .
F8 C43 F7 104.1(4) . .
F8 C43 C39 113.8(4) . .
F9 C43 F7 106.9(5) . .
F9 C43 F8 105.6(4) . .
F9 C43 C39 113.3(4) . .
F10 C44 F11 105.7(5) . .
F10 C44 F12 106.5(5) . .
F10 C44 C41 114.6(4) . .
F11 C44 F12 103.6(5) . .
F11 C44 C41 113.1(5) . .
F12 C44 C41 112.4(5) . .
C46 C45 B2 121.0(4) . .
C50 C45 C46 115.2(4) . .
C50 C45 B2 123.7(3) . .
C45 C46 H46 118.5 . .
C47 C46 C45 123.1(4) . .
C47 C46 H46 118.5 . .
C46 C47 C51 119.2(4) . .
C48 C47 C46 120.0(4) . .
C48 C47 C51 120.8(4) . .
C47 C48 H48 120.7 . .
C47 C48 C49 118.6(4) . .
C49 C48 H48 120.7 . .
C48 C49 C50 120.7(4) . .
C48 C49 C52 120.1(4) . .
C50 C49 C52 119.2(4) . .
C45 C50 H50 118.8 . .
C49 C50 C45 122.4(4) . .
C49 C50 H50 118.8 . .
F13 C51 C47 113.7(4) . .
F14 C51 F13 104.8(5) . .
F14 C51 F15 105.6(5) . .
F14 C51 C47 114.2(5) . .
F15 C51 F13 105.8(5) . .
F15 C51 C47 111.8(5) . .
F16 C52 F17 106.8(4) . .
F16 C52 F18 105.8(4) . .
F16 C52 C49 113.8(4) . .
F17 C52 F18 104.3(4) . .
F17 C52 C49 113.0(4) . .
F18 C52 C49 112.6(4) . .
C54 C53 C58 115.4(4) . .
C54 C53 B2 121.6(3) . .
C58 C53 B2 122.8(3) . .
C53 C54 H54 118.9 . .
C55 C54 C53 122.1(4) . .
C55 C54 H54 118.9 . .
C54 C55 C59 118.7(4) . .
C56 C55 C54 121.6(4) . .
C56 C55 C59 119.7(4) . .
C55 C56 H56 121.2 . .
C55 C56 C57 117.6(4) . .
C57 C56 H56 121.2 . .
C56 C57 C60 117.7(4) . .
C58 C57 C56 120.6(4) . .
C58 C57 C60 121.7(4) . .
C53 C58 H58 118.7 . .
C57 C58 C53 122.6(4) . .
C57 C58 H58 118.7 . .
F19 C59 C55 111.9(4) . .
F20 C59 F19 105.2(4) . .
F20 C59 C55 112.8(4) . .
F21 C59 F19 106.0(4) . .
F21 C59 F20 106.0(4) . .
F21 C59 C55 114.3(4) . .
F22 C60 C57 112.1(4) . .
F23 C60 F22 106.1(3) . .
F23 C60 C57 112.2(3) . .
F24 C60 F22 106.2(3) . .
F24 C60 F23 106.0(3) . .
F24 C60 C57 113.6(4) . .
C29 B1 C29 110.5(5) 2_556 .
C29 B1 C37 108.8(2) . 2_556
C29 B1 C37 109.0(2) 2_556 2_556
C29 B1 C37 109.0(2) . .
C29 B1 C37 108.8(2) 2_556 .
C37 B1 C37 110.6(5) . 2_556
C45 B2 C45 109.9(4) 2 .
C45 B2 C53 109.6(2) 2 2
C45 B2 C53 109.6(2) . .
C45 B2 C53 108.34(19) . 2
C45 B2 C53 108.34(19) 2 .
C53 B2 C53 110.9(4) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 S1 2.1753(16) .
Ru1 C1 2.116(4) 2_657
Ru1 C1 2.116(4) .
Ru1 C8 2.128(4) .
Ru1 C8 2.128(4) 2_657
Ru1 H1A 1.599(7) .
Ru2 S2 2.1872(15) .
Ru2 C15 2.121(4) 2_556
Ru2 C15 2.121(4) .
Ru2 C22 2.127(4) .
Ru2 C22 2.127(4) 2_556
Ru2 H 1.598(7) .
Ru1A S1A 2.19(2) .
Ru1A C1 2.171(4) .
Ru1A C1 2.170(4) 2_657
Ru1A C8 2.116(4) .
Ru1A C8 2.116(4) 2_657
Ru1A H1A 0.976(9) .
S1 O1 1.455(3) 2_657
S1 O1 1.455(3) .
S2 O2 1.452(3) .
S2 O2 1.452(3) 2_556
S1A O1A 1.41(4) .
S1A O1A 1.41(4) 2_657
S1A H1A 1.22(2) .
F1 C35 1.337(5) .
F2 C35 1.334(5) .
F3 C35 1.326(5) .
F4 C36 1.336(6) .
F5 C36 1.321(6) .
F6 C36 1.329(6) .
F7 C43 1.347(7) .
F8 C43 1.341(5) .
F9 C43 1.314(6) .
F10 C44 1.318(6) .
F11 C44 1.325(8) .
F12 C44 1.331(7) .
F13 C51 1.333(6) .
F14 C51 1.329(6) .
F15 C51 1.333(7) .
F16 C52 1.325(5) .
F17 C52 1.329(6) .
F18 C52 1.334(6) .
F19 C59 1.350(6) .
F20 C59 1.338(6) .
F21 C59 1.331(5) .
F22 C60 1.348(5) .
F23 C60 1.342(5) .
F24 C60 1.339(5) .
N1 C1 1.374(5) .
N1 C3 1.395(5) .
N1 C7 1.457(5) .
N2 C1 1.366(5) .
N2 C2 1.387(5) .
N2 C4 1.456(5) .
N3 C8 1.370(5) .
N3 C9 1.383(5) .
N3 C11 1.461(5) .
N4 C8 1.357(5) .
N4 C10 1.396(5) .
N4 C14 1.459(5) .
N5 C15 1.374(5) .
N5 C16 1.400(5) .
N5 C18 1.452(5) .
N6 C15 1.366(5) .
N6 C17 1.393(5) .
N6 C21 1.468(5) .
N7 C22 1.372(5) .
N7 C23 1.395(5) .
N7 C25 1.460(5) .
N8 C22 1.362(5) .
N8 C24 1.402(5) .
N8 C28 1.451(5) .
C2 C3 1.338(6) .
C2 C5 1.494(6) .
C3 C6 1.492(6) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C9 C10 1.350(6) .
C9 C12 1.492(6) .
C10 C13 1.497(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C16 C17 1.339(6) .
C16 C19 1.489(6) .
C17 C20 1.489(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C23 C24 1.337(6) .
C23 C26 1.496(6) .
C24 C27 1.498(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.397(6) .
C29 C34 1.400(6) .
C29 B1 1.645(6) .
C30 H30 0.9500 .
C30 C31 1.389(6) .
C31 C32 1.388(6) .
C31 C35 1.499(6) .
C32 H32 0.9500 .
C32 C33 1.380(6) .
C33 C34 1.392(6) .
C33 C36 1.490(6) .
C34 H34 0.9500 .
C37 C38 1.403(6) .
C37 C42 1.398(6) .
C37 B1 1.652(6) .
C38 H38 0.9500 .
C38 C39 1.390(6) .
C39 C40 1.395(7) .
C39 C43 1.482(7) .
C40 H40 0.9500 .
C40 C41 1.379(7) .
C41 C42 1.386(6) .
C41 C44 1.494(7) .
C42 H42 0.9500 .
C45 C46 1.406(6) .
C45 C50 1.404(6) .
C45 B2 1.641(5) .
C46 H46 0.9500 .
C46 C47 1.394(6) .
C47 C48 1.388(6) .
C47 C51 1.479(7) .
C48 H48 0.9500 .
C48 C49 1.391(6) .
C49 C50 1.393(6) .
C49 C52 1.489(6) .
C50 H50 0.9500 .
C53 C54 1.401(6) .
C53 C58 1.405(6) .
C53 B2 1.659(5) .
C54 H54 0.9500 .
C54 C55 1.396(6) .
C55 C56 1.376(6) .
C55 C59 1.492(6) .
C56 H56 0.9500 .
C56 C57 1.404(6) .
C57 C58 1.390(6) .
C57 C60 1.488(6) .
C58 H58 0.9500 .
B1 C29 1.645(6) 2_556
B1 C37 1.652(6) 2_556
B2 C45 1.641(5) 2
B2 C53 1.659(5) 2
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
_geom_torsion_site_symmetry_4
N2 C2 C3 N1 0.1(5) .
N2 C2 C3 C6 -178.9(5) .
N3 C9 C10 N4 -0.5(5) .
N3 C9 C10 C13 177.7(5) .
N5 C16 C17 N6 1.0(5) .
N5 C16 C17 C20 -178.7(5) .
N7 C23 C24 N8 -0.5(5) .
N7 C23 C24 C27 179.9(5) .
C1 N1 C3 C2 -0.2(5) .
C1 N1 C3 C6 178.8(4) .
C1 N2 C2 C3 0.1(5) .
C1 N2 C2 C5 -178.3(4) .
C2 N2 C1 Ru1 -176.2(3) .
C2 N2 C1 Ru1A -157.2(4) .
C2 N2 C1 N1 -0.3(5) .
C3 N1 C1 Ru1 176.2(3) .
C3 N1 C1 Ru1A 162.9(3) .
C3 N1 C1 N2 0.3(5) .
C4 N2 C1 Ru1 2.4(6) .
C4 N2 C1 Ru1A 21.4(7) .
C4 N2 C1 N1 178.3(4) .
C4 N2 C2 C3 -178.6(4) .
C4 N2 C2 C5 3.0(6) .
C5 C2 C3 N1 178.4(5) .
C5 C2 C3 C6 -0.6(9) .
C7 N1 C1 Ru1 -0.2(6) .
C7 N1 C1 Ru1A -13.5(5) .
C7 N1 C1 N2 -176.1(4) .
C7 N1 C3 C2 176.3(4) .
C7 N1 C3 C6 -4.6(7) .
C8 N3 C9 C10 -0.7(5) .
C8 N3 C9 C12 179.0(4) .
C8 N4 C10 C9 1.5(5) .
C8 N4 C10 C13 -176.9(4) .
C9 N3 C8 Ru1 -172.4(3) .
C9 N3 C8 Ru1A 174.6(3) .
C9 N3 C8 N4 1.5(4) .
C10 N4 C8 Ru1 171.9(3) .
C10 N4 C8 Ru1A -171.8(4) .
C10 N4 C8 N3 -1.8(4) .
C11 N3 C8 Ru1 9.8(6) .
C11 N3 C8 Ru1A -3.2(5) .
C11 N3 C8 N4 -176.3(4) .
C11 N3 C9 C10 177.3(4) .
C11 N3 C9 C12 -3.1(6) .
C12 C9 C10 N4 179.9(4) .
C12 C9 C10 C13 -1.9(9) .
C14 N4 C8 Ru1 -9.9(6) .
C14 N4 C8 Ru1A 6.4(7) .
C14 N4 C8 N3 176.4(4) .
C14 N4 C10 C9 -176.8(4) .
C14 N4 C10 C13 4.8(6) .
C15 N5 C16 C17 -1.0(5) .
C15 N5 C16 C19 177.8(4) .
C15 N6 C17 C16 -0.8(5) .
C15 N6 C17 C20 178.9(4) .
C16 N5 C15 Ru2 -174.6(3) .
C16 N5 C15 N6 0.5(4) .
C17 N6 C15 Ru2 175.1(3) .
C17 N6 C15 N5 0.2(5) .
C18 N5 C15 Ru2 2.7(6) .
C18 N5 C15 N6 177.7(4) .
C18 N5 C16 C17 -178.3(4) .
C18 N5 C16 C19 0.4(6) .
C19 C16 C17 N6 -177.6(5) .
C19 C16 C17 C20 2.7(9) .
C21 N6 C15 Ru2 -1.2(6) .
C21 N6 C15 N5 -176.1(4) .
C21 N6 C17 C16 175.8(4) .
C21 N6 C17 C20 -4.4(6) .
C22 N7 C23 C24 2.3(5) .
C22 N7 C23 C26 -175.9(4) .
C22 N8 C24 C23 -1.3(5) .
C22 N8 C24 C27 178.3(4) .
C23 N7 C22 Ru2 170.7(3) .
C23 N7 C22 N8 -2.9(4) .
C24 N8 C22 Ru2 -170.8(3) .
C24 N8 C22 N7 2.6(5) .
C25 N7 C22 Ru2 -11.5(6) .
C25 N7 C22 N8 174.8(4) .
C25 N7 C23 C24 -175.6(4) .
C25 N7 C23 C26 6.2(6) .
C26 C23 C24 N8 177.4(4) .
C26 C23 C24 C27 -2.2(9) .
C28 N8 C22 Ru2 11.3(6) .
C28 N8 C22 N7 -175.3(4) .
C28 N8 C24 C23 176.6(4) .
C28 N8 C24 C27 -3.7(7) .
C29 C30 C31 C32 0.0(6) .
C29 C30 C31 C35 -179.2(4) .
C30 C29 C34 C33 -1.4(6) .
C30 C29 B1 C29 148.9(4) 2_556
C30 C29 B1 C37 -91.4(4) 2_556
C30 C29 B1 C37 29.3(5) .
C30 C31 C32 C33 0.4(6) .
C30 C31 C35 F1 -68.0(5) .
C30 C31 C35 F2 50.2(6) .
C30 C31 C35 F3 170.5(4) .
C31 C32 C33 C34 -1.2(6) .
C31 C32 C33 C36 175.9(4) .
C32 C31 C35 F1 112.9(5) .
C32 C31 C35 F2 -129.0(4) .
C32 C31 C35 F3 -8.7(6) .
C32 C33 C34 C29 1.8(6) .
C32 C33 C36 F4 22.8(6) .
C32 C33 C36 F5 -97.2(5) .
C32 C33 C36 F6 141.7(4) .
C34 C29 C30 C31 0.5(6) .
C34 C29 B1 C29 -35.9(3) 2_556
C34 C29 B1 C37 83.8(5) 2_556
C34 C29 B1 C37 -155.5(4) .
C34 C33 C36 F4 -160.1(4) .
C34 C33 C36 F5 79.9(5) .
C34 C33 C36 F6 -41.2(6) .
C35 C31 C32 C33 179.5(4) .
C36 C33 C34 C29 -175.4(4) .
C37 C38 C39 C40 1.1(6) .
C37 C38 C39 C43 -177.8(4) .
C38 C37 C42 C41 1.8(6) .
C38 C37 B1 C29 161.7(4) 2_556
C38 C37 B1 C29 -77.7(5) .
C38 C37 B1 C37 41.9(3) 2_556
C38 C39 C40 C41 0.5(6) .
C38 C39 C43 F7 42.6(6) .
C38 C39 C43 F8 160.6(4) .
C38 C39 C43 F9 -78.6(6) .
C39 C40 C41 C42 -0.8(7) .
C39 C40 C41 C44 179.5(5) .
C40 C39 C43 F7 -136.3(4) .
C40 C39 C43 F8 -18.3(6) .
C40 C39 C43 F9 102.5(6) .
C40 C41 C42 C37 -0.4(7) .
C40 C41 C44 F10 6.7(8) .
C40 C41 C44 F11 127.9(5) .
C40 C41 C44 F12 -115.1(5) .
C42 C37 C38 C39 -2.1(6) .
C42 C37 B1 C29 -23.2(6) 2_556
C42 C37 B1 C29 97.5(4) .
C42 C37 B1 C37 -142.9(4) 2_556
C42 C41 C44 F10 -173.0(5) .
C42 C41 C44 F11 -51.8(7) .
C42 C41 C44 F12 65.2(7) .
C43 C39 C40 C41 179.4(4) .
C44 C41 C42 C37 179.3(5) .
C45 C46 C47 C48 0.2(7) .
C45 C46 C47 C51 -178.2(4) .
C46 C45 C50 C49 0.0(6) .
C46 C45 B2 C45 -37.4(3) 2
C46 C45 B2 C53 81.6(4) .
C46 C45 B2 C53 -157.2(4) 2
C46 C47 C48 C49 0.3(7) .
C46 C47 C51 F13 -43.4(7) .
C46 C47 C51 F14 -163.8(5) .
C46 C47 C51 F15 76.4(6) .
C47 C48 C49 C50 -0.6(7) .
C47 C48 C49 C52 -179.8(4) .
C48 C47 C51 F13 138.2(5) .
C48 C47 C51 F14 17.9(7) .
C48 C47 C51 F15 -102.0(6) .
C48 C49 C50 C45 0.5(7) .
C48 C49 C52 F16 -8.9(7) .
C48 C49 C52 F17 113.0(5) .
C48 C49 C52 F18 -129.2(5) .
C50 C45 C46 C47 -0.3(6) .
C50 C45 B2 C45 144.9(4) 2
C50 C45 B2 C53 25.1(5) 2
C50 C45 B2 C53 -96.1(4) .
C50 C49 C52 F16 171.8(5) .
C50 C49 C52 F17 -66.2(6) .
C50 C49 C52 F18 51.5(6) .
C51 C47 C48 C49 178.6(4) .
C52 C49 C50 C45 179.7(4) .
C53 C54 C55 C56 -1.8(6) .
C53 C54 C55 C59 178.6(4) .
C54 C53 C58 C57 -0.1(6) .
C54 C53 B2 C45 90.3(4) 2
C54 C53 B2 C45 -29.7(5) .
C54 C53 B2 C53 -149.3(4) 2
C54 C55 C56 C57 0.8(6) .
C54 C55 C59 F19 63.1(5) .
C54 C55 C59 F20 -55.3(6) .
C54 C55 C59 F21 -176.5(4) .
C55 C56 C57 C58 0.5(6) .
C55 C56 C57 C60 -176.9(4) .
C56 C55 C59 F19 -116.5(4) .
C56 C55 C59 F20 125.1(4) .
C56 C55 C59 F21 3.9(6) .
C56 C57 C58 C53 -0.8(6) .
C56 C57 C60 F22 -155.8(4) .
C56 C57 C60 F23 84.9(5) .
C56 C57 C60 F24 -35.3(5) .
C58 C53 C54 C55 1.4(6) .
C58 C53 B2 C45 -84.7(4) 2
C58 C53 B2 C45 155.3(4) .
C58 C53 B2 C53 35.7(3) 2
C58 C57 C60 F22 26.9(5) .
C58 C57 C60 F23 -92.5(5) .
C58 C57 C60 F24 147.4(4) .
C59 C55 C56 C57 -179.7(4) .
C60 C57 C58 C53 176.5(4) .
B1 C29 C30 C31 176.0(4) .
B1 C29 C34 C33 -177.0(4) .
B1 C37 C38 C39 173.4(4) .
B1 C37 C42 C41 -173.6(4) .
B2 C45 C46 C47 -178.2(4) .
B2 C45 C50 C49 177.9(4) .
B2 C53 C54 C55 -174.0(3) .
B2 C53 C58 C57 175.2(3) .
