#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/12/4081245.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_4081245
loop_
_publ_author_name
'Burgun, Alexandre'
'Gendron, Frédéric'
'Schauer, Phil A.'
'Skelton, Brian W.'
'Low, Paul J.'
'Costuas, Karine'
'Halet, Jean-François'
'Bruce, Michael I.'
'Lapinte, Claude'
_publ_section_title
;
 Straightforward Access to Tetrametallic Complexes with a Square Array by
 Oxidative Dimerization of Organometallic Wires
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5015
_journal_paper_doi               10.1021/om4003768
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C68 H58 P4 Ru2,0.5(C6 H6)'
_chemical_formula_sum            'C71 H61 P4 Ru2'
_chemical_formula_weight         1240.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-07-13T13:06:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.6390(18)
_cell_length_b                   35.6390(18)
_cell_length_c                   9.3223(8)
_cell_measurement_reflns_used    12634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9007
_cell_measurement_theta_min      2.7215
_cell_volume                     11840.6(13)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0001918592
_diffrn_orient_matrix_UB_12      -0.0024775452
_diffrn_orient_matrix_UB_13      0.0758367258
_diffrn_orient_matrix_UB_21      0.0158655202
_diffrn_orient_matrix_UB_22      -0.0120197849
_diffrn_orient_matrix_UB_23      -0.0063597678
_diffrn_orient_matrix_UB_31      0.0121038285
_diffrn_orient_matrix_UB_32      0.0157618649
_diffrn_orient_matrix_UB_33      0.007016349
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.1417
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            82455
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Analytical numeric absorption correction using a multifaceted crystal
    model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             5080
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.052
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         13367
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1023P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.16
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                7647
_reflns_number_total             13367
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om4003768_si_002.cif
_cod_data_source_block           br1466
_cod_original_sg_symbol_Hall     -P_4a
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4081245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.327736(15) 0.872792(14) 0.45714(6) 0.02382(15) Uani 1 1 d . A .
Ru2 Ru 0.308946(15) 1.108088(15) -0.14889(6) 0.02567(15) Uani 1 1 d . A .
P1 P 0.38802(5) 0.89102(5) 0.46621(19) 0.0272(4) Uani 1 1 d . . .
C111 C 0.4232(2) 0.8585(2) 0.5436(8) 0.0393(17) Uani 1 1 d U . .
C112 C 0.4150(2) 0.8217(2) 0.5711(8) 0.0398(17) Uani 1 1 d U . .
H112 H 0.3911 0.8121 0.5445 0.048 Uiso 1 1 calc R . .
C113 C 0.4405(2) 0.7985(2) 0.6365(9) 0.0475(18) Uani 1 1 d U . .
H113 H 0.4337 0.7731 0.6551 0.057 Uiso 1 1 calc R . .
C114 C 0.4750(2) 0.8106(3) 0.6751(9) 0.057(2) Uani 1 1 d U . .
H114 H 0.4924 0.7939 0.7193 0.069 Uiso 1 1 calc R . .
C115 C 0.4844(2) 0.8467(3) 0.6499(11) 0.075(2) Uani 1 1 d U . .
H115 H 0.5083 0.8559 0.6777 0.09 Uiso 1 1 calc R . .
C116 C 0.4589(2) 0.8704(3) 0.5832(10) 0.067(2) Uani 1 1 d U . .
H116 H 0.466 0.8956 0.564 0.081 Uiso 1 1 calc R . .
C121 C 0.40961(18) 0.90668(19) 0.2963(7) 0.0282(16) Uani 1 1 d . . .
C122 C 0.3991(2) 0.9408(2) 0.2359(8) 0.0364(18) Uani 1 1 d . . .
H122 H 0.382 0.9567 0.2853 0.044 Uiso 1 1 calc R . .
C123 C 0.4132(2) 0.9515(2) 0.1046(8) 0.0376(18) Uani 1 1 d . . .
H123 H 0.4064 0.9753 0.066 0.045 Uiso 1 1 calc R . .
C124 C 0.4371(2) 0.9286(2) 0.0282(8) 0.042(2) Uani 1 1 d . . .
H124 H 0.4465 0.9362 -0.0625 0.05 Uiso 1 1 calc R . .
C125 C 0.4472(2) 0.8939(2) 0.0863(8) 0.041(2) Uani 1 1 d . . .
H125 H 0.4635 0.8777 0.035 0.05 Uiso 1 1 calc R . .
C126 C 0.4333(2) 0.8833(2) 0.2192(8) 0.0399(19) Uani 1 1 d . . .
H126 H 0.4401 0.8596 0.2581 0.048 Uiso 1 1 calc R . .
C10 C 0.3904(2) 0.9315(2) 0.5897(7) 0.0354(18) Uani 1 1 d . . .
H10A H 0.4169 0.9378 0.6104 0.042 Uiso 1 1 calc R . .
H10B H 0.3783 0.9536 0.5452 0.042 Uiso 1 1 calc R . .
C20 C 0.3700(2) 0.9211(2) 0.7285(8) 0.044(2) Uani 1 1 d U A .
H20A H 0.361 0.9442 0.7764 0.053 Uiso 1 1 calc R . .
H20B H 0.3877 0.9083 0.7943 0.053 Uiso 1 1 calc R . .
P2 P 0.32969(5) 0.88978(5) 0.69018(18) 0.0246(4) Uani 1 1 d . . .
C211 C 0.3303(8) 0.8486(10) 0.808(4) 0.040(4) Uani 0.5 1 d PU A 1
C212 C 0.3592(6) 0.8334(6) 0.884(2) 0.047(4) Uani 0.5 1 d PU A 1
H212 H 0.3824 0.8464 0.8824 0.056 Uiso 0.5 1 calc PR A 1
C213 C 0.3574(8) 0.8009(6) 0.961(3) 0.052(4) Uani 0.5 1 d PU A 1
H213 H 0.3782 0.7931 1.0177 0.063 Uiso 0.5 1 calc PR A 1
C214 C 0.3267(7) 0.7805(5) 0.958(2) 0.051(4) Uani 0.5 1 d PU A 1
H214 H 0.3264 0.7568 1.0043 0.061 Uiso 0.5 1 calc PR A 1
C215 C 0.2946(6) 0.7932(4) 0.8871(17) 0.045(3) Uani 0.5 1 d PU A 1
H215 H 0.2719 0.7792 0.8898 0.054 Uiso 0.5 1 calc PR A 1
C216 C 0.2968(5) 0.8271(6) 0.812(2) 0.039(4) Uani 0.5 1 d PU A 1
H216 H 0.2752 0.836 0.7626 0.047 Uiso 0.5 1 calc PR A 1
C231 C 0.3391(8) 0.8524(9) 0.816(4) 0.033(4) Uani 0.5 1 d PU A 2
C232 C 0.3738(5) 0.8443(5) 0.873(2) 0.037(3) Uani 0.5 1 d PU A 2
H232 H 0.3933 0.8623 0.8634 0.045 Uiso 0.5 1 calc PR A 2
C233 C 0.3816(5) 0.8113(5) 0.9441(18) 0.044(3) Uani 0.5 1 d PU A 2
H233 H 0.4059 0.8067 0.9821 0.053 Uiso 0.5 1 calc PR A 2
C234 C 0.3544(7) 0.7859(5) 0.958(2) 0.044(3) Uani 0.5 1 d PU A 2
H234 H 0.3596 0.7629 1.0057 0.052 Uiso 0.5 1 calc PR A 2
C235 C 0.3200(6) 0.7921(6) 0.907(2) 0.043(3) Uani 0.5 1 d PU A 2
H235 H 0.3006 0.7741 0.9197 0.051 Uiso 0.5 1 calc PR A 2
C236 C 0.3135(6) 0.8256(6) 0.836(2) 0.041(4) Uani 0.5 1 d PU A 2
H236 H 0.2891 0.8298 0.7978 0.05 Uiso 0.5 1 calc PR A 2
C221 C 0.29062(19) 0.91539(17) 0.7727(8) 0.0279(16) Uani 1 1 d . A .
C222 C 0.25857(19) 0.92323(18) 0.6930(8) 0.0304(16) Uani 1 1 d . . .
H222 H 0.257 0.9146 0.5967 0.037 Uiso 1 1 calc R A .
C223 C 0.2286(2) 0.9435(2) 0.7516(9) 0.042(2) Uani 1 1 d . A .
H223 H 0.2068 0.9486 0.6965 0.051 Uiso 1 1 calc R . .
C224 C 0.2316(2) 0.9560(2) 0.8920(10) 0.049(2) Uani 1 1 d . . .
H224 H 0.2118 0.9704 0.9325 0.058 Uiso 1 1 calc R A .
C225 C 0.2632(2) 0.9477(2) 0.9749(9) 0.044(2) Uani 1 1 d . A .
H225 H 0.2646 0.9557 1.072 0.052 Uiso 1 1 calc R . .
C226 C 0.29266(19) 0.92762(18) 0.9136(8) 0.0325(17) Uani 1 1 d . . .
H226 H 0.3144 0.9223 0.9689 0.039 Uiso 1 1 calc R A .
C1 C 0.31727(18) 0.92603(18) 0.4063(7) 0.0238(14) Uani 1 1 d . . .
C2 C 0.31099(19) 0.95705(19) 0.3575(7) 0.0296(16) Uani 1 1 d . A .
C3 C 0.30813(19) 0.9898(2) 0.2783(7) 0.0307(16) Uani 1 1 d . . .
C4 C 0.3077(2) 1.01643(18) 0.1972(7) 0.0291(16) Uani 1 1 d . A .
C5 C 0.3075(2) 1.04473(19) 0.0968(8) 0.0330(17) Uani 1 1 d . . .
C6 C 0.3071(2) 1.06904(19) 0.0045(7) 0.0289(16) Uani 1 1 d . A .
P3 P 0.35040(5) 1.06891(5) -0.2517(2) 0.0369(5) Uani 1 1 d . . .
C311 C 0.3728(6) 1.0811(5) -0.409(2) 0.025(3) Uani 0.5 1 d PU B 1
C312 C 0.3698(4) 1.0591(4) -0.5342(14) 0.027(2) Uani 0.5 1 d PU B 1
H312 H 0.3572 1.0356 -0.5305 0.033 Uiso 0.5 1 calc PR B 1
C313 C 0.3850(4) 1.0717(4) -0.6634(14) 0.028(2) Uani 0.5 1 d PU B 1
H313 H 0.3818 1.0574 -0.7485 0.034 Uiso 0.5 1 calc PR B 1
C314 C 0.4048(4) 1.1050(4) -0.6670(16) 0.033(3) Uani 0.5 1 d PU B 1
H314 H 0.4153 1.113 -0.7555 0.04 Uiso 0.5 1 calc PR B 1
C315 C 0.4098(6) 1.1266(8) -0.549(3) 0.031(3) Uani 0.5 1 d PU B 1
H315 H 0.4223 1.1501 -0.555 0.038 Uiso 0.5 1 calc PR B 1
C316 C 0.3958(5) 1.1130(7) -0.411(3) 0.025(3) Uani 0.5 1 d PU B 1
H316 H 0.4021 1.1255 -0.3249 0.03 Uiso 0.5 1 calc PR B 1
C331 C 0.3699(10) 1.0922(7) -0.430(3) 0.060(4) Uani 0.5 1 d PU B 2
C332 C 0.3462(6) 1.0935(5) -0.5571(18) 0.066(4) Uani 0.5 1 d PU B 2
H332 H 0.3222 1.0819 -0.5571 0.079 Uiso 0.5 1 calc PR B 2
C333 C 0.3590(6) 1.1118(6) -0.676(2) 0.074(4) Uani 0.5 1 d PU B 2
H333 H 0.3448 1.1125 -0.7624 0.088 Uiso 0.5 1 calc PR B 2
C334 C 0.3941(7) 1.1294(6) -0.666(2) 0.071(4) Uani 0.5 1 d PU B 2
H334 H 0.4032 1.1427 -0.747 0.086 Uiso 0.5 1 calc PR B 2
C335 C 0.4179(10) 1.1286(10) -0.536(4) 0.069(5) Uani 0.5 1 d PU B 2
H335 H 0.442 1.14 -0.5323 0.082 Uiso 0.5 1 calc PR B 2
C336 C 0.4033(9) 1.1114(11) -0.429(4) 0.062(5) Uani 0.5 1 d PU B 2
H336 H 0.4168 1.1119 -0.3407 0.075 Uiso 0.5 1 calc PR B 2
C321 C 0.3909(6) 1.0521(5) -0.1772(17) 0.024(3) Uani 0.5 1 d PU B 1
C322 C 0.4024(5) 1.0665(5) -0.046(2) 0.025(3) Uani 0.5 1 d PU B 1
H322 H 0.387 1.0834 0.0067 0.03 Uiso 0.5 1 calc PR B 1
C323 C 0.4385(5) 1.0547(4) 0.0083(16) 0.030(3) Uani 0.5 1 d PU B 1
H323 H 0.4476 1.065 0.0956 0.036 Uiso 0.5 1 calc PR B 1
C324 C 0.4592(7) 1.0297(7) -0.062(2) 0.032(3) Uani 0.5 1 d PU B 1
H324 H 0.4828 1.0225 -0.0224 0.039 Uiso 0.5 1 calc PR B 1
C325 C 0.4475(4) 1.0138(4) -0.1910(16) 0.027(3) Uani 0.5 1 d PU B 1
H325 H 0.4626 0.9956 -0.238 0.033 Uiso 0.5 1 calc PR B 1
C326 C 0.4130(4) 1.0250(4) -0.2505(17) 0.028(3) Uani 0.5 1 d PU B 1
H326 H 0.4046 1.0146 -0.3386 0.034 Uiso 0.5 1 calc PR B 1
C341 C 0.3940(7) 1.0564(7) -0.127(2) 0.042(4) Uani 0.5 1 d PU B 2
C342 C 0.3968(6) 1.0676(6) 0.019(2) 0.043(3) Uani 0.5 1 d PU B 2
H342 H 0.3767 1.0804 0.0646 0.052 Uiso 0.5 1 calc PR B 2
C343 C 0.4294(5) 1.0596(5) 0.094(2) 0.045(3) Uani 0.5 1 d PU B 2
H343 H 0.4313 1.0679 0.1906 0.053 Uiso 0.5 1 calc PR B 2
C344 C 0.4592(5) 1.0402(5) 0.036(2) 0.046(3) Uani 0.5 1 d PU B 2
H344 H 0.481 1.035 0.0912 0.055 Uiso 0.5 1 calc PR B 2
C345 C 0.4568(8) 1.0284(9) -0.105(2) 0.042(4) Uani 0.5 1 d PU B 2
H345 H 0.477 1.0149 -0.1462 0.05 Uiso 0.5 1 calc PR B 2
C346 C 0.4247(5) 1.0362(5) -0.1886(18) 0.042(3) Uani 0.5 1 d PU B 2
H346 H 0.4234 1.0281 -0.2855 0.05 Uiso 0.5 1 calc PR B 2
C30 C 0.3302(5) 1.0214(4) -0.2671(16) 0.018(3) Uani 0.5 1 d PU B 1
H30A H 0.3468 1.0049 -0.3243 0.022 Uiso 0.5 1 calc PR B 1
H30B H 0.3265 1.0101 -0.1711 0.022 Uiso 0.5 1 calc PR B 1
C40 C 0.2926(4) 1.0271(5) -0.3425(16) 0.019(3) Uani 0.5 1 d PU B 1
H40A H 0.2764 1.0049 -0.3263 0.023 Uiso 0.5 1 calc PR B 1
H40B H 0.2967 1.0297 -0.4471 0.023 Uiso 0.5 1 calc PR B 1
C50 C 0.3238(5) 1.0266(5) -0.333(2) 0.039(5) Uani 0.5 1 d PU B 2
H50A H 0.3238 1.0286 -0.4387 0.047 Uiso 0.5 1 calc PR B 2
H50B H 0.3369 1.003 -0.3065 0.047 Uiso 0.5 1 calc PR B 2
C60 C 0.2838(5) 1.0252(5) -0.2785(19) 0.028(4) Uani 0.5 1 d PU B 2
H60A H 0.2829 1.0134 -0.1824 0.034 Uiso 0.5 1 calc PR B 2
H60B H 0.2679 1.0103 -0.3447 0.034 Uiso 0.5 1 calc PR B 2
P4 P 0.26728(6) 1.07212(5) -0.2696(2) 0.0384(5) Uani 1 1 d . . .
C411 C 0.2522(10) 1.0927(12) -0.451(2) 0.028(4) Uani 0.5 1 d PU B 1
C412 C 0.2746(5) 1.0922(4) -0.5762(16) 0.045(4) Uani 0.5 1 d PU B 1
H412 H 0.2974 1.0784 -0.5762 0.054 Uiso 0.5 1 calc PR B 1
C413 C 0.2638(5) 1.1114(5) -0.6989(16) 0.056(5) Uani 0.5 1 d PU B 1
H413 H 0.2773 1.1082 -0.7859 0.068 Uiso 0.5 1 calc PR B 1
C414 C 0.2323(5) 1.1361(5) -0.6936(18) 0.044(4) Uani 0.5 1 d PU B 1
H414 H 0.2271 1.1522 -0.7722 0.053 Uiso 0.5 1 calc PR B 1
C415 C 0.2104(7) 1.1365(10) -0.580(4) 0.050(7) Uani 0.5 1 d PU B 1
H415 H 0.1871 1.1494 -0.5824 0.06 Uiso 0.5 1 calc PR B 1
C416 C 0.2221(6) 1.1175(8) -0.454(3) 0.036(6) Uani 0.5 1 d PU B 1
H416 H 0.2087 1.122 -0.3671 0.043 Uiso 0.5 1 calc PR B 1
C431 C 0.2491(14) 1.0901(16) -0.426(4) 0.051(5) Uani 0.5 1 d PU B 2
C432 C 0.2475(5) 1.0641(6) -0.5460(17) 0.053(3) Uani 0.5 1 d PU B 2
H432 H 0.2541 1.0384 -0.5342 0.063 Uiso 0.5 1 calc PR B 2
C433 C 0.2360(5) 1.0781(6) -0.6810(18) 0.058(3) Uani 0.5 1 d PU B 2
H433 H 0.2374 1.0622 -0.7628 0.069 Uiso 0.5 1 calc PR B 2
C434 C 0.2232(6) 1.1134(6) -0.696(2) 0.060(4) Uani 0.5 1 d PU B 2
H434 H 0.2165 1.1231 -0.7874 0.072 Uiso 0.5 1 calc PR B 2
C435 C 0.2200(9) 1.1361(12) -0.565(4) 0.059(5) Uani 0.5 1 d PU B 2
H435 H 0.2091 1.1604 -0.5713 0.071 Uiso 0.5 1 calc PR B 2
C436 C 0.2324(8) 1.1231(11) -0.434(4) 0.054(5) Uani 0.5 1 d PU B 2
H436 H 0.229 1.1378 -0.3498 0.065 Uiso 0.5 1 calc PR B 2
C421 C 0.2208(6) 1.0623(6) -0.155(2) 0.029(5) Uani 0.5 1 d P B 1
C422 C 0.2182(5) 1.0683(6) -0.012(2) 0.040(5) Uani 0.5 1 d P B 1
H422 H 0.239 1.0786 0.0382 0.048 Uiso 0.5 1 calc PR B 1
C423 C 0.1854(4) 1.0596(6) 0.062(3) 0.054(5) Uani 0.5 1 d P B 1
H423 H 0.183 1.066 0.1606 0.065 Uiso 0.5 1 calc PR B 1
C424 C 0.1577(6) 1.0424(6) -0.005(3) 0.055(5) Uani 0.5 1 d P B 1
H424 H 0.1366 1.0345 0.049 0.066 Uiso 0.5 1 calc PR B 1
C425 C 0.1579(10) 1.0353(11) -0.154(3) 0.055(10) Uani 0.5 1 d P B 1
H425 H 0.1371 1.0245 -0.2032 0.066 Uiso 0.5 1 calc PR B 1
C426 C 0.1917(6) 1.0455(6) -0.226(2) 0.049(5) Uani 0.5 1 d P B 1
H426 H 0.1941 1.0406 -0.3259 0.059 Uiso 0.5 1 calc PR B 1
C441 C 0.2234(7) 1.0575(8) -0.212(2) 0.027(4) Uani 0.5 1 d PU B 2
C442 C 0.2115(6) 1.0689(7) -0.075(2) 0.032(3) Uani 0.5 1 d PU B 2
H442 H 0.2277 1.0835 -0.0168 0.038 Uiso 0.5 1 calc PR B 2
C443 C 0.1772(5) 1.0592(5) -0.0253(19) 0.034(3) Uani 0.5 1 d PU B 2
H443 H 0.1696 1.0669 0.068 0.041 Uiso 0.5 1 calc PR B 2
C444 C 0.1539(11) 1.0390(11) -0.105(3) 0.031(4) Uani 0.5 1 d PU B 2
H444 H 0.1304 1.0313 -0.0667 0.037 Uiso 0.5 1 calc PR B 2
C445 C 0.1635(5) 1.0286(5) -0.2488(19) 0.032(3) Uani 0.5 1 d PU B 2
H445 H 0.1461 1.0158 -0.3082 0.038 Uiso 0.5 1 calc PR B 2
C446 C 0.1977(4) 1.0376(5) -0.2975(17) 0.025(3) Uani 0.5 1 d PU B 2
H446 H 0.2047 1.0303 -0.3918 0.03 Uiso 0.5 1 calc PR B 2
C101 C 0.3150(3) 0.8448(2) 0.2480(9) 0.0523(19) Uani 1 1 d U . .
H101 H 0.3226 0.8553 0.1589 0.063 Uiso 1 1 calc R A .
C102 C 0.3339(2) 0.8191(2) 0.3368(8) 0.0422(17) Uani 1 1 d U A .
H102 H 0.3576 0.8082 0.3159 0.051 Uiso 1 1 calc R . .
C103 C 0.3134(3) 0.8121(2) 0.4570(11) 0.064(2) Uani 1 1 d U . .
H103 H 0.3207 0.7957 0.5324 0.077 Uiso 1 1 calc R A .
C104 C 0.2809(3) 0.8320(3) 0.4531(14) 0.075(3) Uani 1 1 d U A .
H104 H 0.2622 0.8321 0.5256 0.093 Uiso 1 1 calc R . .
C105 C 0.2796(3) 0.8511(3) 0.3327(12) 0.070(2) Uani 1 1 d U A .
H105 H 0.2593 0.8666 0.3034 0.084 Uiso 1 1 calc R . .
C201 C 0.3319(4) 1.1567(2) -0.0264(13) 0.070(3) Uani 1 1 d U . .
H201 H 0.349 1.1535 0.0509 0.084 Uiso 1 1 calc R B .
C202 C 0.3414(3) 1.1610(3) -0.1616(14) 0.075(3) Uani 1 1 d U A .
H202 H 0.3665 1.1612 -0.196 0.09 Uiso 1 1 calc R . .
C203 C 0.3109(4) 1.1648(2) -0.2446(10) 0.063(3) Uani 1 1 d U . .
H203 H 0.3107 1.1681 -0.3457 0.076 Uiso 1 1 calc R B .
C204 C 0.2792(3) 1.1632(2) -0.1549(16) 0.074(4) Uani 1 1 d U A .
H204 H 0.2536 1.1653 -0.1817 0.091 Uiso 1 1 calc R . .
C205 C 0.2943(4) 1.1577(2) -0.0138(12) 0.076(3) Uani 1 1 d U A .
H205 H 0.2803 1.1551 0.0724 0.09 Uiso 1 1 calc R . .
C301 C 0.4688(2) 1.0040(2) 0.4126(8) 0.0392(19) Uani 1 1 d . . .
H301 H 0.4475 1.0066 0.3523 0.047 Uiso 1 1 calc R . .
C302 C 0.4862(2) 0.9697(2) 0.4286(8) 0.042(2) Uani 1 1 d . . .
H302 H 0.4767 0.9485 0.3792 0.051 Uiso 1 1 calc R . .
C303 C 0.5173(2) 0.9660(2) 0.5154(8) 0.0400(19) Uani 1 1 d . . .
H303 H 0.5291 0.9422 0.525 0.048 Uiso 1 1 calc R . .
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 0 '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'
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
C1 Ru1 C105 93.6(3) .
C1 Ru1 C104 118.7(4) .
C105 Ru1 C104 34.6(4) .
C1 Ru1 C103 152.1(4) .
C105 Ru1 C103 58.7(4) .
C104 Ru1 C103 35.6(4) .
C1 Ru1 C102 135.8(3) .
C105 Ru1 C102 60.8(3) .
C104 Ru1 C102 60.1(4) .
C103 Ru1 C102 35.6(3) .
C1 Ru1 C101 100.4(3) .
C105 Ru1 C101 39.6(3) .
C104 Ru1 C101 62.6(4) .
C103 Ru1 C101 61.2(3) .
C102 Ru1 C101 36.7(3) .
C1 Ru1 P1 84.98(19) .
C105 Ru1 P1 149.7(3) .
C104 Ru1 P1 155.7(3) .
C103 Ru1 P1 120.1(3) .
C102 Ru1 P1 100.0(2) .
C101 Ru1 P1 110.8(2) .
C1 Ru1 P2 88.81(18) .
C105 Ru1 P2 128.6(3) .
C104 Ru1 P2 102.5(3) .
C103 Ru1 P2 105.6(3) .
C102 Ru1 P2 135.4(2) .
C101 Ru1 P2 164.9(2) .
P1 Ru1 P2 81.75(7) .
C6 Ru2 C203 158.0(3) .
C6 Ru2 C202 130.4(4) .
C203 Ru2 C202 35.3(4) .
C6 Ru2 C205 98.0(3) .
C203 Ru2 C205 60.7(3) .
C202 Ru2 C205 58.6(4) .
C6 Ru2 C201 100.8(3) .
C203 Ru2 C201 58.9(4) .
C202 Ru2 C201 34.4(4) .
C205 Ru2 C201 35.1(4) .
C6 Ru2 C204 128.0(5) .
C203 Ru2 C204 36.9(4) .
C202 Ru2 C204 59.9(4) .
C205 Ru2 C204 37.5(4) .
C201 Ru2 C204 60.2(4) .
C6 Ru2 P3 83.9(2) .
C203 Ru2 P3 112.0(3) .
C202 Ru2 P3 99.3(3) .
C205 Ru2 P3 152.4(4) .
C201 Ru2 P3 117.4(3) .
C204 Ru2 P3 148.0(4) .
C6 Ru2 P4 86.6(2) .
C203 Ru2 P4 109.8(3) .
C202 Ru2 P4 143.0(4) .
C205 Ru2 P4 125.1(4) .
C201 Ru2 P4 159.3(3) .
C204 Ru2 P4 100.1(3) .
P3 Ru2 P4 82.38(8) .
C10 P1 C121 106.3(3) .
C10 P1 C111 102.4(4) .
C121 P1 C111 103.9(3) .
C10 P1 Ru1 107.0(2) .
C121 P1 Ru1 117.0(2) .
C111 P1 Ru1 118.8(3) .
C112 C111 C116 116.0(7) .
C112 C111 P1 121.8(6) .
C116 C111 P1 122.1(6) .
C111 C112 C113 121.3(8) .
C111 C112 H112 119.3 .
C113 C112 H112 119.3 .
C114 C113 C112 121.9(8) .
C114 C113 H113 119.1 .
C112 C113 H113 119.1 .
C115 C114 C113 118.8(8) .
C115 C114 H114 120.6 .
C113 C114 H114 120.6 .
C114 C115 C116 119.8(9) .
C114 C115 H115 120.1 .
C116 C115 H115 120.1 .
C115 C116 C111 122.2(9) .
C115 C116 H116 118.9 .
C111 C116 H116 118.9 .
C126 C121 C122 118.7(7) .
C126 C121 P1 121.1(5) .
C122 C121 P1 119.9(5) .
C123 C122 C121 120.2(7) .
C123 C122 H122 119.9 .
C121 C122 H122 119.9 .
C122 C123 C124 121.3(7) .
C122 C123 H123 119.4 .
C124 C123 H123 119.4 .
C123 C124 C125 118.9(7) .
C123 C124 H124 120.5 .
C125 C124 H124 120.5 .
C126 C125 C124 119.7(7) .
C126 C125 H125 120.1 .
C124 C125 H125 120.1 .
C121 C126 C125 121.1(7) .
C121 C126 H126 119.5 .
C125 C126 H126 119.5 .
C20 C10 P1 108.5(5) .
C20 C10 H10A 110 .
P1 C10 H10A 110 .
C20 C10 H10B 110 .
P1 C10 H10B 110 .
H10A C10 H10B 108.4 .
C10 C20 P2 110.5(5) .
C10 C20 H20A 109.6 .
P2 C20 H20A 109.6 .
C10 C20 H20B 109.6 .
P2 C20 H20B 109.6 .
H20A C20 H20B 108.1 .
C231 P2 C221 103.6(11) .
C211 P2 C221 99.1(11) .
C231 P2 C20 100.0(8) .
C211 P2 C20 111.0(10) .
C221 P2 C20 102.0(3) .
C231 P2 Ru1 115.7(11) .
C211 P2 Ru1 111.1(12) .
C221 P2 Ru1 120.9(2) .
C20 P2 Ru1 111.8(2) .
C212 C211 C216 114(3) .
C212 C211 P2 130(2) .
C216 C211 P2 116(2) .
C211 C212 C213 125(2) .
C211 C212 H212 117.4 .
C213 C212 H212 117.4 .
C214 C213 C212 120(3) .
C214 C213 H213 120.2 .
C212 C213 H213 120.2 .
C213 C214 C215 121(2) .
C213 C214 H214 119.5 .
C215 C214 H214 119.5 .
C214 C215 C216 118(2) .
C214 C215 H215 120.9 .
C216 C215 H215 120.9 .
C215 C216 C211 122(2) .
C215 C216 H216 119.1 .
C211 C216 H216 119.1 .
C236 C231 C232 114(3) .
C236 C231 P2 119.2(19) .
C232 C231 P2 125(2) .
C233 C232 C231 123(2) .
C233 C232 H232 118.5 .
C231 C232 H232 118.5 .
C234 C233 C232 118.8(18) .
C234 C233 H233 120.6 .
C232 C233 H233 120.6 .
C235 C234 C233 121(2) .
C235 C234 H234 119.3 .
C233 C234 H234 119.3 .
C234 C235 C236 118(2) .
C234 C235 H235 121.1 .
C236 C235 H235 121.1 .
C231 C236 C235 125(2) .
C231 C236 H236 117.7 .
C235 C236 H236 117.7 .
C226 C221 C222 119.1(7) .
C226 C221 P2 120.9(5) .
C222 C221 P2 120.0(5) .
C221 C222 C223 121.4(7) .
C221 C222 H222 119.3 .
C223 C222 H222 119.3 .
C224 C223 C222 118.4(7) .
C224 C223 H223 120.8 .
C222 C223 H223 120.8 .
C223 C224 C225 121.1(7) .
C223 C224 H224 119.5 .
C225 C224 H224 119.5 .
C226 C225 C224 119.3(7) .
C226 C225 H225 120.4 .
C224 C225 H225 120.4 .
C221 C226 C225 120.7(7) .
C221 C226 H226 119.6 .
C225 C226 H226 119.6 .
C2 C1 Ru1 171.8(6) .
C1 C2 C3 168.3(7) .
C4 C3 C2 172.8(8) .
C3 C4 C5 175.7(7) .
C6 C5 C4 178.0(8) .
C5 C6 Ru2 177.5(6) .
C321 P3 C311 92.4(9) .
C321 P3 C30 92.3(8) .
C311 P3 C30 110.2(8) .
C50 P3 C331 99.8(11) .
C50 P3 C341 115.8(10) .
C331 P3 C341 108.1(12) .
C321 P3 Ru2 126.8(6) .
C311 P3 Ru2 120.7(6) .
C30 P3 Ru2 110.3(6) .
C50 P3 Ru2 109.2(6) .
C331 P3 Ru2 109.2(8) .
C341 P3 Ru2 113.7(7) .
C316 C311 C312 118.9(17) .
C316 C311 P3 119.3(17) .
C312 C311 P3 121.8(12) .
C313 C312 C311 120.3(12) .
C313 C312 H312 119.9 .
C311 C312 H312 119.9 .
C314 C313 C312 119.8(13) .
C314 C313 H313 120.1 .
C312 C313 H313 120.1 .
C315 C314 C313 122.4(16) .
C315 C314 H314 118.8 .
C313 C314 H314 118.8 .
C314 C315 C316 118.6(19) .
C314 C315 H315 120.7 .
C316 C315 H315 120.7 .
C311 C316 C315 119(2) .
C311 C316 H316 120.5 .
C315 C316 H316 120.5 .
C336 C331 C332 120(2) .
C336 C331 P3 120(2) .
C332 C331 P3 120(2) .
C333 C332 C331 119(2) .
C333 C332 H332 120.5 .
C331 C332 H332 120.5 .
C332 C333 C334 117(2) .
C332 C333 H333 121.5 .
C334 C333 H333 121.5 .
C333 C334 C335 124(2) .
C333 C334 H334 118 .
C335 C334 H334 118 .
C336 C335 C334 115(3) .
C336 C335 H335 122.7 .
C334 C335 H335 122.7 .
C335 C336 C331 126(3) .
C335 C336 H336 117.2 .
C331 C336 H336 117.2 .
C322 C321 C326 120.8(17) .
C322 C321 P3 118.4(14) .
C326 C321 P3 120.7(12) .
C321 C322 C323 117.4(15) .
C321 C322 H322 121.3 .
C323 C322 H322 121.3 .
C324 C323 C322 121.4(17) .
C324 C323 H323 119.3 .
C322 C323 H323 119.3 .
C323 C324 C325 122(2) .
C323 C324 H324 119 .
C325 C324 H324 119 .
C324 C325 C326 119.1(16) .
C324 C325 H325 120.5 .
C326 C325 H325 120.5 .
C325 C326 C321 119.2(15) .
C325 C326 H326 120.4 .
C321 C326 H326 120.4 .
C342 C341 C346 118.3(19) .
C342 C341 P3 123.5(16) .
C346 C341 P3 118.1(15) .
C343 C342 C341 118.9(19) .
C343 C342 H342 120.5 .
C341 C342 H342 120.5 .
C344 C343 C342 123.4(18) .
C344 C343 H343 118.3 .
C342 C343 H343 118.3 .
C345 C344 C343 119(2) .
C345 C344 H344 120.7 .
C343 C344 H344 120.7 .
C344 C345 C346 121(3) .
C344 C345 H345 119.4 .
C346 C345 H345 119.4 .
C345 C346 C341 120(2) .
C345 C346 H346 120.2 .
C341 C346 H346 120.2 .
C40 C30 P3 104.9(11) .
C40 C30 H30A 110.8 .
P3 C30 H30A 110.8 .
C40 C30 H30B 110.8 .
P3 C30 H30B 110.8 .
H30A C30 H30B 108.8 .
C30 C40 P4 110.6(11) .
C30 C40 H40A 109.5 .
P4 C40 H40A 109.5 .
C30 C40 H40B 109.5 .
P4 C40 H40B 109.5 .
H40A C40 H40B 108.1 .
C60 C50 P3 110.9(12) .
C60 C50 H50A 109.5 .
P3 C50 H50A 109.5 .
C60 C50 H50B 109.5 .
P3 C50 H50B 109.5 .
H50A C50 H50B 108.1 .
C50 C60 P4 107.3(13) .
C50 C60 H60A 110.3 .
P4 C60 H60A 110.3 .
C50 C60 H60B 110.3 .
P4 C60 H60B 110.3 .
H60A C60 H60B 108.5 .
C431 P4 C441 91.9(18) .
C441 P4 C60 91.7(11) .
C411 P4 C40 97.7(12) .
C411 P4 C421 107.8(12) .
C40 P4 C421 115.0(8) .
C431 P4 Ru2 117(2) .
C441 P4 Ru2 127.6(7) .
C60 P4 Ru2 109.9(5) .
C411 P4 Ru2 114.0(13) .
C40 P4 Ru2 109.5(5) .
C421 P4 Ru2 112.1(6) .
C416 C411 C412 116(2) .
C416 C411 P4 118.2(19) .
C412 C411 P4 124(2) .
C413 C412 C411 121.2(18) .
C413 C412 H412 119.4 .
C411 C412 H412 119.4 .
C412 C413 C414 119.5(14) .
C412 C413 H413 120.2 .
C414 C413 H413 120.2 .
C415 C414 C413 120.1(16) .
C415 C414 H414 120 .
C413 C414 H414 120 .
C414 C415 C416 119(2) .
C414 C415 H415 120.3 .
C416 C415 H415 120.3 .
C411 C416 C415 123(2) .
C411 C416 H416 118.6 .
C415 C416 H416 118.6 .
C436 C431 C432 120(3) .
C436 C431 P4 123(3) .
C432 C431 P4 115(3) .
C433 C432 C431 118(2) .
C433 C432 H432 120.9 .
C431 C432 H432 120.9 .
C434 C433 C432 121.4(17) .
C434 C433 H433 119.3 .
C432 C433 H433 119.3 .
C433 C434 C435 117(2) .
C433 C434 H434 121.4 .
C435 C434 H434 121.4 .
C436 C435 C434 122(3) .
C436 C435 H435 119.1 .
C434 C435 H435 119.1 .
C431 C436 C435 120(3) .
C431 C436 H436 120.2 .
C435 C436 H436 120.2 .
C422 C421 C426 120(2) .
C422 C421 P4 123.8(14) .
C426 C421 P4 116.2(16) .
C421 C422 C423 120.7(19) .
C421 C422 H422 119.6 .
C423 C422 H422 119.6 .
C424 C423 C422 120(2) .
C424 C423 H423 120.2 .
C422 C423 H423 120.2 .
C423 C424 C425 123(2) .
C423 C424 H424 118.4 .
C425 C424 H424 118.4 .
C424 C425 C426 115(3) .
C424 C425 H425 122.6 .
C426 C425 H425 122.6 .
C421 C426 C425 122(2) .
C421 C426 H426 119.2 .
C425 C426 H426 119.2 .
C446 C441 C442 118(2) .
C446 C441 P4 124.6(13) .
C442 C441 P4 118(2) .
C443 C442 C441 121(2) .
C443 C442 H442 119.7 .
C441 C442 H442 119.7 .
C444 C443 C442 121(2) .
C444 C443 H443 119.7 .
C442 C443 H443 119.6 .
C443 C444 C445 121(3) .
C443 C444 H444 119.5 .
C445 C444 H444 119.5 .
C446 C445 C444 118(2) .
C446 C445 H445 120.8 .
C444 C445 H445 120.8 .
C445 C446 C441 121.5(17) .
C445 C446 H446 119.3 .
C441 C446 H446 119.3 .
C102 C101 C105 100.9(8) .
C102 C101 Ru1 71.4(4) .
C105 C101 Ru1 69.3(4) .
C102 C101 H101 129.5 .
C105 C101 H101 129.5 .
Ru1 C101 H101 122 .
C103 C102 C101 110.4(9) .
C103 C102 Ru1 72.0(5) .
C101 C102 Ru1 72.0(4) .
C103 C102 H102 124.8 .
C101 C102 H102 124.8 .
Ru1 C102 H102 122.8 .
C104 C103 C102 109.8(10) .
C104 C103 Ru1 71.8(5) .
C102 C103 Ru1 72.4(5) .
C104 C103 H103 125.1 .
C102 C103 H103 125.1 .
Ru1 C103 H103 122.4 .
C105 C104 C103 109.0(11) .
C105 C104 Ru1 72.6(6) .
C103 C104 Ru1 72.6(6) .
C105 C104 H104 125.5 .
C103 C104 H104 125.5 .
Ru1 C104 H104 121 .
C104 C105 C101 109.9(9) .
C104 C105 Ru1 72.9(6) .
C101 C105 Ru1 71.2(4) .
C104 C105 H105 125.1 .
C101 C105 H105 125.1 .
Ru1 C105 H105 122.5 .
C202 C201 C205 109.8(10) .
C202 C201 Ru2 72.1(6) .
C205 C201 Ru2 72.4(6) .
C202 C201 H201 125.1 .
C205 C201 H201 125.1 .
Ru2 C201 H201 122 .
C201 C202 C203 110.8(11) .
C201 C202 Ru2 73.5(6) .
C203 C202 Ru2 72.2(5) .
C201 C202 H202 124.6 .
C203 C202 H202 124.6 .
Ru2 C202 H202 121.2 .
C202 C203 C204 107.7(9) .
C202 C203 Ru2 72.5(5) .
C204 C203 Ru2 72.3(5) .
C202 C203 H203 126.1 .
C204 C203 H203 126.1 .
Ru2 C203 H203 120.8 .
C203 C204 C205 104.5(9) .
C203 C204 Ru2 70.8(5) .
C205 C204 Ru2 71.2(5) .
C203 C204 H204 127.7 .
C205 C204 H204 127.7 .
Ru2 C204 H204 122.1 .
C201 C205 C204 107.2(9) .
C201 C205 Ru2 72.4(5) .
C204 C205 Ru2 71.3(5) .
C201 C205 H205 126.4 .
C204 C205 H205 126.4 .
Ru2 C205 H205 121.6 .
C303 C301 C302 118.8(7) 5_676
C303 C301 H301 120.6 5_676
C302 C301 H301 120.6 .
C301 C302 C303 120.7(7) .
C301 C302 H302 119.6 .
C303 C302 H302 119.6 .
C301 C303 C302 120.5(7) 5_676
C301 C303 H303 119.8 5_676
C302 C303 H303 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.991(6) .
Ru1 C105 2.210(8) .
Ru1 C104 2.213(9) .
Ru1 C103 2.223(8) .
Ru1 C102 2.228(7) .
Ru1 C101 2.236(8) .
Ru1 P1 2.2460(18) .
Ru1 P2 2.2563(19) .
Ru2 C6 1.996(7) .
Ru2 C203 2.211(8) .
Ru2 C202 2.215(9) .
Ru2 C205 2.232(8) .
Ru2 C201 2.232(9) .
Ru2 C204 2.232(8) .
Ru2 P3 2.247(2) .
Ru2 P4 2.261(2) .
P1 C10 1.847(7) .
P1 C121 1.848(7) .
P1 C111 1.854(7) .
C111 C112 1.369(10) .
C111 C116 1.390(11) .
C112 C113 1.373(10) .
C112 H112 0.95 .
C113 C114 1.353(12) .
C113 H113 0.95 .
C114 C115 1.351(12) .
C114 H114 0.95 .
C115 C116 1.388(11) .
C115 H115 0.95 .
C116 H116 0.95 .
C121 C126 1.386(10) .
C121 C122 1.391(9) .
C122 C123 1.378(10) .
C122 H122 0.95 .
C123 C124 1.379(10) .
C123 H123 0.95 .
C124 C125 1.396(11) .
C124 H124 0.95 .
C125 C126 1.387(10) .
C125 H125 0.95 .
C126 H126 0.95 .
C10 C20 1.528(10) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C20 P2 1.856(8) .
C20 H20A 0.99 .
C20 H20B 0.99 .
P2 C231 1.81(3) .
P2 C211 1.83(4) .
P2 C221 1.834(7) .
C211 C212 1.36(4) .
C211 C216 1.42(3) .
C212 C213 1.37(3) .
C212 H212 0.95 .
C213 C214 1.31(4) .
C213 H213 0.95 .
C214 C215 1.40(3) .
C214 H214 0.95 .
C215 C216 1.40(2) .
C215 H215 0.95 .
C216 H216 0.95 .
C231 C236 1.33(3) .
C231 C232 1.38(3) .
C232 C233 1.37(2) .
C232 H232 0.95 .
C233 C234 1.33(3) .
C233 H233 0.95 .
C234 C235 1.33(3) .
C234 H234 0.95 .
C235 C236 1.39(3) .
C235 H235 0.95 .
C236 H236 0.95 .
C221 C226 1.386(10) .
C221 C222 1.391(9) .
C222 C223 1.401(9) .
C222 H222 0.95 .
C223 C224 1.386(11) .
C223 H223 0.95 .
C224 C225 1.399(11) .
C224 H224 0.95 .
C225 C226 1.392(10) .
C225 H225 0.95 .
C226 H226 0.95 .
C1 C2 1.217(9) .
C2 C3 1.385(9) .
C3 C4 1.213(9) .
C4 C5 1.376(10) .
C5 C6 1.221(9) .
P3 C321 1.71(2) .
P3 C311 1.73(2) .
P3 C30 1.845(16) .
P3 C50 1.936(19) .
P3 C331 1.98(2) .
P3 C341 1.99(2) .
C311 C316 1.40(3) .
C311 C312 1.41(2) .
C312 C313 1.395(18) .
C312 H312 0.95 .
C313 C314 1.382(18) .
C313 H313 0.95 .
C314 C315 1.36(3) .
C314 H314 0.95 .
C315 C316 1.46(4) .
C315 H315 0.95 .
C316 H316 0.95 .
C331 C336 1.37(4) .
C331 C332 1.46(3) .
C332 C333 1.37(2) .
C332 H332 0.95 .
C333 C334 1.40(3) .
C333 H333 0.95 .
C334 C335 1.47(4) .
C334 H334 0.95 .
C335 C336 1.28(5) .
C335 H335 0.95 .
C336 H336 0.95 .
C321 C322 1.39(2) .
C321 C326 1.42(2) .
C322 C323 1.44(2) .
C322 H322 0.95 .
C323 C324 1.33(3) .
C323 H323 0.95 .
C324 C325 1.40(3) .
C324 H324 0.95 .
C325 C326 1.41(2) .
C325 H325 0.95 .
C326 H326 0.95 .
C341 C342 1.42(2) .
C341 C346 1.43(3) .
C342 C343 1.38(2) .
C342 H342 0.95 .
C343 C344 1.38(2) .
C343 H343 0.95 .
C344 C345 1.38(3) .
C344 H344 0.95 .
C345 C346 1.41(3) .
C345 H345 0.95 .
C346 H346 0.95 .
C30 C40 1.53(2) .
C30 H30A 0.99 .
C30 H30B 0.99 .
C40 P4 1.962(16) .
C40 H40A 0.99 .
C40 H40B 0.99 .
C50 C60 1.52(2) .
C50 H50A 0.99 .
C50 H50B 0.99 .
C60 P4 1.775(17) .
C60 H60A 0.99 .
C60 H60B 0.99 .
P4 C431 1.72(4) .
P4 C441 1.73(3) .
P4 C411 1.92(3) .
P4 C421 2.00(2) .
C411 C416 1.39(4) .
C411 C412 1.41(3) .
C412 C413 1.39(2) .
C412 H412 0.95 .
C413 C414 1.43(2) .
C413 H413 0.95 .
C414 C415 1.31(4) .
C414 H414 0.95 .
C415 C416 1.42(3) .
C415 H415 0.95 .
C416 H416 0.95 .
C431 C436 1.32(6) .
C431 C432 1.46(5) .
C432 C433 1.41(2) .
C432 H432 0.95 .
C433 C434 1.35(3) .
C433 H433 0.95 .
C434 C435 1.47(5) .
C434 H434 0.95 .
C435 C436 1.39(4) .
C435 H435 0.95 .
C436 H436 0.95 .
C421 C422 1.35(3) .
C421 C426 1.37(3) .
C422 C423 1.39(3) .
C422 H422 0.95 .
C423 C424 1.32(3) .
C423 H423 0.95 .
C424 C425 1.41(3) .
C424 H424 0.95 .
C425 C426 1.42(4) .
C425 H425 0.95 .
C426 H426 0.95 .
C441 C446 1.40(3) .
C441 C442 1.41(2) .
C442 C443 1.35(3) .
C442 H442 0.95 .
C443 C444 1.33(4) .
C443 H443 0.95 .
C444 C445 1.43(3) .
C444 H444 0.95 .
C445 C446 1.34(2) .
C445 H445 0.95 .
C446 H446 0.95 .
C101 C102 1.405(11) .
C101 C105 1.505(13) .
C101 H101 0.95 .
C102 C103 1.362(12) .
C102 H102 0.95 .
C103 C104 1.356(14) .
C103 H103 0.95 .
C104 C105 1.314(14) .
C104 H104 0.95 .
C105 H105 0.95 .
C201 C202 1.315(14) .
C201 C205 1.346(15) .
C201 H201 0.95 .
C202 C203 1.341(14) .
C202 H202 0.95 .
C203 C204 1.406(14) .
C203 H203 0.95 .
C204 C205 1.434(15) .
C204 H204 0.95 .
C205 H205 0.95 .
C301 C303 1.356(10) 5_676
C301 C302 1.378(10) .
C301 H301 0.95 .
C302 C303 1.379(10) .
C302 H302 0.95 .
C303 C301 1.356(10) 5_676
C303 H303 0.95 .
