#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/39/7013901.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_7013901
loop_
_publ_author_name
'Bruce, Michael I.'
'Ellis, Benjamin G.'
'Gaudio, Maryka'
'Lapinte, Claude'
'Melino, Giovanni'
'Paul, Frédéric'
'Skelton, Brian W.'
'Smith, Mark E.'
'Toupet, Loic'
'White, Allan H.'
_publ_section_title
;
 Preparation, structures and some reactions of novel diynyl complexes
 of iron and ruthenium.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1601
_journal_page_last               1609
_journal_paper_doi               10.1039/b316297b
_journal_year                    2004
_chemical_formula_sum            'C61.125 H60.25 Au Cl0.25 P3 Ru'
_chemical_formula_weight         1194.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             02-07-03
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.4230(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   17.3282(7)
_cell_length_b                   12.8802(5)
_cell_length_c                   23.7007(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.4
_cell_measurement_theta_min      2.4
_cell_volume                     5256.6(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .078
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            108768
_diffrn_reflns_theta_full        37.6
_diffrn_reflns_theta_max         37.6
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_T_max  .77
_exptl_absorpt_correction_T_min  .63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            golden
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2397
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.68
_refine_diff_density_min         -.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .962
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     608
_refine_ls_number_reflns         20068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .03
_refine_ls_wR_factor_ref         .027
_reflns_d_resolution_high        .582
_reflns_d_resolution_low         14.663
_reflns_Friedel_coverage         0
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              -40
_reflns_number_gt                20068
_reflns_number_total             27598
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b316297b.txt
_cod_data_source_block           br896
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C61.125 H60.25 Au1 Cl.25 P3 Ru1'
_cod_database_code               7013901
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au -.177341(4) .414309(5) .218976(3) .02395(3) Uani ? ? 1.00000 ? ?
Ru .183790(7) .187231(9) .095418(5) .01603(5) Uani ? ? 1.00000 ? ?
P1 .23188(2) .34796(3) .084555(17) .01753(16) Uani ? ? 1.00000 ? ?
C111 .33077(9) .36459(13) .06471(7) .0222(7) Uani ? ? 1.00000 ? ?
C112 .36217(11) .46403(15) .05886(8) .0297(9) Uani ? ? 1.00000 ? ?
C113 .44092(13) .47660(18) .05590(10) .0407(11) Uani ? ? 1.00000 ? ?
C114 .48946(12) .3909(2) .05764(10) .0428(11) Uani ? ? 1.00000 ? ?
C115 .45904(11) .29269(17) .06113(9) .0365(10) Uani ? ? 1.00000 ? ?
C116 .37972(10) .27945(14) .06449(8) .0264(8) Uani ? ? 1.00000 ? ?
C121 .17753(10) .44365(13) .03963(7) .0234(7) Uani ? ? 1.00000 ? ?
C122 .12191(15) .5045(2) .06050(9) .0575(14) Uani ? ? 1.00000 ? ?
C123 .0798(2) .5751(3) .02510(12) .094(2) Uani ? ? 1.00000 ? ?
C124 .09168(18) .5835(2) -.03181(11) .0617(16) Uani ? ? 1.00000 ? ?
C125 .14468(13) .52104(16) -.05310(8) .0350(9) Uani ? ? 1.00000 ? ?
C126 .18751(12) .45159(14) -.01780(8) .0293(8) Uani ? ? 1.00000 ? ?
C10 .24601(9) .40900(12) .15525(7) .0190(6) Uani ? ? 1.00000 ? ?
C20 .29381(9) .33289(12) .19428(7) .0198(6) Uani ? ? 1.00000 ? ?
P2 .25447(2) .19896(3) .182187(17) .01613(16) Uani ? ? 1.00000 ? ?
C211 .33984(9) .11525(12) .19690(7) .0190(6) Uani ? ? 1.00000 ? ?
C212 .41211(10) .14210(14) .18142(7) .0261(8) Uani ? ? 1.00000 ? ?
C213 .47313(11) .07102(17) .18672(9) .0345(9) Uani ? ? 1.00000 ? ?
C214 .46281(12) -.02606(17) .20853(9) .0377(10) Uani ? ? 1.00000 ? ?
C215 .39155(13) -.05423(15) .22503(8) .0334(9) Uani ? ? 1.00000 ? ?
C216 .33049(10) .01608(13) .21921(7) .0238(7) Uani ? ? 1.00000 ? ?
C221 .20684(9) .17766(12) .24695(7) .0202(7) Uani ? ? 1.00000 ? ?
C222 .13190(10) .13681(14) .24328(8) .0260(8) Uani ? ? 1.00000 ? ?
C223 .09406(11) .12855(17) .29183(9) .0357(10) Uani ? ? 1.00000 ? ?
C224 .13013(13) .16149(16) .34374(9) .0370(10) Uani ? ? 1.00000 ? ?
C225 .20508(13) .19852(15) .34829(8) .0324(9) Uani ? ? 1.00000 ? ?
C226 .24387(11) .20527(13) .30014(7) .0250(8) Uani ? ? 1.00000 ? ?
C1 .09907(9) .26266(12) .12865(7) .0193(6) Uani ? ? 1.00000 ? ?
C2 .04136(9) .29865(12) .14694(7) .0208(7) Uani ? ? 1.00000 ? ?
C3 -.02574(9) .33173(13) .16772(7) .0213(7) Uani ? ? 1.00000 ? ?
C4 -.08488(10) .36041(14) .18575(7) .0242(7) Uani ? ? 1.00000 ? ?
P -.28236(3) .48033(4) .25562(2) .0252(2) Uani ? ? 1.00000 ? ?
C11 -.33646(10) .56692(13) .20536(8) .0243(7) Uani ? ? 1.00000 ? ?
C12 -.37732(10) .65158(14) .22351(7) .0269(8) Uani ? ? 1.00000 ? ?
C13 -.41495(11) .71937(15) .18453(8) .0302(9) Uani ? ? 1.00000 ? ?
C14 -.41335(11) .70648(16) .12667(8) .0312(9) Uani ? ? 1.00000 ? ?
C141 -.45413(15) .7833(2) .08535(10) .0479(13) Uani ? ? 1.00000 ? ?
C15 -.37266(12) .62188(18) .10854(8) .0360(10) Uani ? ? 1.00000 ? ?
C16 -.33447(11) .55306(16) .14729(8) .0327(9) Uani ? ? 1.00000 ? ?
C21 -.34986(10) .38261(14) .27591(8) .0259(8) Uani ? ? 1.00000 ? ?
C22 -.31943(11) .29353(15) .30363(9) .0312(9) Uani ? ? 1.00000 ? ?
C23 -.36803(12) .21812(16) .32238(9) .0336(9) Uani ? ? 1.00000 ? ?
C24 -.44819(11) .22886(15) .31322(8) .0302(9) Uani ? ? 1.00000 ? ?
C241 -.50103(14) .14808(18) .33443(9) .0416(11) Uani ? ? 1.00000 ? ?
C25 -.47788(11) .31713(17) .28504(10) .0375(10) Uani ? ? 1.00000 ? ?
C26 -.42986(11) .39322(16) .26618(10) .0363(10) Uani ? ? 1.00000 ? ?
C31 -.26014(10) .56071(14) .31839(8) .0266(8) Uani ? ? 1.00000 ? ?
C32 -.19702(11) .62850(18) .32005(9) .0354(10) Uani ? ? 1.00000 ? ?
C33 -.18054(12) .69639(18) .36513(9) .0396(11) Uani ? ? 1.00000 ? ?
C34 -.22591(12) .69829(16) .41040(9) .0355(10) Uani ? ? 1.00000 ? ?
C341 -.20682(15) .77240(19) .45940(10) .0472(12) Uani ? ? 1.00000 ? ?
C35 -.28818(12) .63089(17) .40859(9) .0362(10) Uani ? ? 1.00000 ? ?
C36 -.30565(11) .56253(16) .36327(9) .0334(9) Uani ? ? 1.00000 ? ?
C101 .11731(10) .13798(13) .01381(7) .0248(7) Uani ? ? 1.00000 ? ?
C1011 .06509(13) .20548(16) -.02509(9) .0393(10) Uani ? ? 1.00000 ? ?
C102 .19770(11) .11628(13) .01033(7) .0255(8) Uani ? ? 1.00000 ? ?
C1021 .24341(14) .15621(18) -.03562(8) .0394(11) Uani ? ? 1.00000 ? ?
C103 .22344(10) .04227(13) .05288(8) .0260(8) Uani ? ? 1.00000 ? ?
C1031 .30100(13) -.01204(16) .05963(10) .0408(11) Uani ? ? 1.00000 ? ?
C104 .15844(11) .01519(13) .08264(7) .0266(8) Uani ? ? 1.00000 ? ?
C1041 .15700(16) -.07043(15) .12519(10) .0435(11) Uani ? ? 1.00000 ? ?
C105 .09304(10) .07351(13) .05827(8) .0268(8) Uani ? ? 1.00000 ? ?
C1051 .01203(13) .06548(17) .07412(10) .0420(11) Uani ? ? 1.00000 ? ?
Cl -.0619(3) .5491(3) .46074(19) .104(3) Uani ? ? .25000 ? ?
C0 .0185(11) .5154(14) .4692(8) .040(4) Uiso ? ? .12500 ? ?
H112 .32852 .52408 .05627 .03700 Uiso ? ? 1.00000 ? ?
H113 .46268 .54461 .05327 .05100 Uiso ? ? 1.00000 ? ?
H114 .54430 .39938 .05710 .05200 Uiso ? ? 1.00000 ? ?
H115 .49285 .23340 .06165 .04500 Uiso ? ? 1.00000 ? ?
H116 .35886 .21071 .06628 .03300 Uiso ? ? 1.00000 ? ?
H122 .11147 .49713 .09936 .07100 Uiso ? ? 1.00000 ? ?
H123 .04091 .61792 .04006 .12100 Uiso ? ? 1.00000 ? ?
H124 .06215 .63265 -.05604 .08000 Uiso ? ? 1.00000 ? ?
H125 .15281 .52578 -.09225 .04500 Uiso ? ? 1.00000 ? ?
H126 .22527 .40818 -.03295 .03600 Uiso ? ? 1.00000 ? ?
H10a .27330 .47353 .15352 .02400 Uiso ? ? 1.00000 ? ?
H10b .19737 .42234 .16892 .02400 Uiso ? ? 1.00000 ? ?
H20a .29144 .35211 .23286 .02500 Uiso ? ? 1.00000 ? ?
H20b .34649 .33460 .18643 .02500 Uiso ? ? 1.00000 ? ?
H212 .42064 .21064 .16745 .03300 Uiso ? ? 1.00000 ? ?
H213 .52226 .08995 .17456 .04300 Uiso ? ? 1.00000 ? ?
H214 .50556 -.07428 .21267 .04500 Uiso ? ? 1.00000 ? ?
H215 .38475 -.12231 .24033 .04200 Uiso ? ? 1.00000 ? ?
H216 .28098 -.00290 .23123 .03000 Uiso ? ? 1.00000 ? ?
H222 .10630 .11477 .20713 .03300 Uiso ? ? 1.00000 ? ?
H223 .04250 .10092 .28927 .04400 Uiso ? ? 1.00000 ? ?
H224 .10306 .15880 .37678 .04500 Uiso ? ? 1.00000 ? ?
H225 .23021 .21984 .38445 .04100 Uiso ? ? 1.00000 ? ?
H226 .29668 .22886 .30325 .03200 Uiso ? ? 1.00000 ? ?
H12 -.37901 .66293 .26317 .03400 Uiso ? ? 1.00000 ? ?
H13 -.44287 .77707 .19810 .03700 Uiso ? ? 1.00000 ? ?
H141a -.46056 .84707 .10449 .07100 Uiso ? ? 1.00000 ? ?
H141b -.50460 .75642 .07201 .07100 Uiso ? ? 1.00000 ? ?
H141c -.42561 .79310 .05379 .07100 Uiso ? ? 1.00000 ? ?
H15 -.37163 .61207 .06836 .04500 Uiso ? ? 1.00000 ? ?
H16 -.30591 .49495 .13448 .04100 Uiso ? ? 1.00000 ? ?
H22 -.26382 .28512 .31008 .03800 Uiso ? ? 1.00000 ? ?
H23 -.34521 .15785 .34192 .04200 Uiso ? ? 1.00000 ? ?
H241a -.55021 .15181 .31181 .06300 Uiso ? ? 1.00000 ? ?
H241b -.50802 .16424 .37270 .06300 Uiso ? ? 1.00000 ? ?
H241c -.47966 .08067 .33115 .06300 Uiso ? ? 1.00000 ? ?
H25 -.53340 .32507 .27741 .04600 Uiso ? ? 1.00000 ? ?
H26 -.45209 .45294 .24654 .04500 Uiso ? ? 1.00000 ? ?
H32 -.16476 .62789 .29000 .04300 Uiso ? ? 1.00000 ? ?
H33 -.13772 .74286 .36483 .04900 Uiso ? ? 1.00000 ? ?
H341a -.24586 .76636 .48473 .07200 Uiso ? ? 1.00000 ? ?
H341b -.20622 .84118 .44552 .07200 Uiso ? ? 1.00000 ? ?
H341c -.15768 .75507 .47960 .07200 Uiso ? ? 1.00000 ? ?
H35 -.32012 .63105 .43896 .04400 Uiso ? ? 1.00000 ? ?
H36 -.34922 .51660 .36295 .04200 Uiso ? ? 1.00000 ? ?
H1011a .04909 .16937 -.05929 .06100 Uiso ? ? 1.00000 ? ?
H1011b .09145 .26723 -.03327 .06100 Uiso ? ? 1.00000 ? ?
H1011c .01994 .22376 -.00702 .06100 Uiso ? ? 1.00000 ? ?
H1021a .21643 .21301 -.05473 .05900 Uiso ? ? 1.00000 ? ?
H1021b .24967 .10267 -.06227 .05900 Uiso ? ? 1.00000 ? ?
H1021c .29330 .17988 -.01936 .05900 Uiso ? ? 1.00000 ? ?
H1031a .31552 -.02639 .09902 .06200 Uiso ? ? 1.00000 ? ?
H1031b .33939 .03273 .04665 .06200 Uiso ? ? 1.00000 ? ?
H1031c .29862 -.07445 .03840 .06200 Uiso ? ? 1.00000 ? ?
H1041a .12294 -.05313 .15270 .06500 Uiso ? ? 1.00000 ? ?
H1041b .20777 -.08203 .14415 .06500 Uiso ? ? 1.00000 ? ?
H1041c .13891 -.13278 .10666 .06500 Uiso ? ? 1.00000 ? ?
H1051a -.00927 .13402 .07500 .06400 Uiso ? ? 1.00000 ? ?
H1051b .01363 .03550 .11066 .06400 Uiso ? ? 1.00000 ? ?
H1051c -.01891 .02363 .04717 .06400 Uiso ? ? 1.00000 ? ?
H0a .05231 .57026 .46343 .16100 Uiso ? ? .12500 ? ?
H0b .02504 .46212 .44027 .16100 Uiso ? ? .12500 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 244.5 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 241 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Au ? 0 4 -2.688 8.798 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 1 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 12 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 4 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 Au P . . . 178.32(5) ?
P1 Ru P2 . . . 82.766(15) ?
P1 Ru C1 . . . 84.01(5) ?
P1 Ru C101 . . . 108.88(5) ?
P1 Ru C102 . . . 101.09(5) ?
P1 Ru C103 . . . 124.83(5) ?
P1 Ru C104 . . . 161.33(5) ?
P1 Ru C105 . . . 143.28(5) ?
P2 Ru C1 . . . 87.50(4) ?
P2 Ru C101 . . . 167.27(4) ?
P2 Ru C102 . . . 137.31(5) ?
P2 Ru C103 . . . 107.30(4) ?
P2 Ru C104 . . . 105.15(4) ?
P2 Ru C105 . . . 132.59(5) ?
C1 Ru C101 . . . 98.60(6) ?
C1 Ru C102 . . . 135.13(6) ?
C1 Ru C103 . . . 148.29(6) ?
C1 Ru C104 . . . 112.81(7) ?
C1 Ru C105 . . . 87.63(6) ?
C101 Ru C102 . . . 37.27(7) ?
C101 Ru C103 . . . 62.12(6) ?
C101 Ru C104 . . . 62.20(6) ?
C101 Ru C105 . . . 37.48(7) ?
C102 Ru C103 . . . 36.72(6) ?
C102 Ru C104 . . . 61.53(6) ?
C102 Ru C105 . . . 61.73(7) ?
C103 Ru C104 . . . 36.93(7) ?
C103 Ru C105 . . . 61.56(7) ?
C104 Ru C105 . . . 36.74(6) ?
Ru P1 C111 . . . 120.15(6) ?
Ru P1 C121 . . . 120.94(6) ?
Ru P1 C10 . . . 107.51(5) ?
C111 P1 C121 . . . 101.96(8) ?
C111 P1 C10 . . . 98.63(7) ?
C121 P1 C10 . . . 104.50(7) ?
P1 C111 C112 . . . 120.92(13) ?
P1 C111 C116 . . . 119.77(13) ?
C112 C111 C116 . . . 118.48(16) ?
C111 C112 C113 . . . 120.46(18) ?
C111 C112 H112 . . . 119.89 ?
C113 C112 H112 . . . 119.6 ?
C112 C113 C114 . . . 120.3(2) ?
C112 C113 H113 . . . 120.5 ?
C114 C113 H113 . . . 119.2 ?
C113 C114 C115 . . . 119.9(2) ?
C113 C114 H114 . . . 120.6 ?
C115 C114 H114 . . . 119.5 ?
C114 C115 C116 . . . 120.1(2) ?
C114 C115 H115 . . . 119.6 ?
C116 C115 H115 . . . 120.3 ?
C111 C116 C115 . . . 120.67(18) ?
C111 C116 H116 . . . 119.75 ?
C115 C116 H116 . . . 119.57 ?
P1 C121 C122 . . . 120.82(15) ?
P1 C121 C126 . . . 120.52(14) ?
C122 C121 C126 . . . 118.51(17) ?
C121 C122 C123 . . . 119.8(2) ?
C121 C122 H122 . . . 120.1 ?
C123 C122 H122 . . . 120.0 ?
C122 C123 C124 . . . 120.8(3) ?
C122 C123 H123 . . . 119.5 ?
C124 C123 H123 . . . 119.7 ?
C123 C124 C125 . . . 119.5(3) ?
C123 C124 H124 . . . 120.2 ?
C125 C124 H124 . . . 120.3 ?
C124 C125 C126 . . . 119.8(2) ?
C124 C125 H125 . . . 120.1 ?
C126 C125 H125 . . . 120.1 ?
C121 C126 C125 . . . 121.41(18) ?
C121 C126 H126 . . . 119.09 ?
C125 C126 H126 . . . 119.50 ?
P1 C10 C20 . . . 106.56(10) ?
P1 C10 H10a . . . 110.29 ?
P1 C10 H10b . . . 110.72 ?
C20 C10 H10a . . . 110.22 ?
C20 C10 H10b . . . 110.53 ?
H10a C10 H10b . . . 108.52 ?
C10 C20 P2 . . . 109.66(10) ?
C10 C20 H20a . . . 109.63 ?
C10 C20 H20b . . . 109.49 ?
P2 C20 H20a . . . 109.49 ?
P2 C20 H20b . . . 109.47 ?
H20a C20 H20b . . . 109.08 ?
Ru P2 C20 . . . 110.52(5) ?
Ru P2 C211 . . . 118.29(5) ?
Ru P2 C221 . . . 119.77(5) ?
C20 P2 C211 . . . 103.98(7) ?
C20 P2 C221 . . . 101.52(7) ?
C211 P2 C221 . . . 100.44(7) ?
P2 C211 C212 . . . 122.44(12) ?
P2 C211 C216 . . . 118.95(12) ?
C212 C211 C216 . . . 118.27(15) ?
C211 C212 C213 . . . 120.70(17) ?
C211 C212 H212 . . . 119.91 ?
C213 C212 H212 . . . 119.39 ?
C212 C213 C214 . . . 120.21(19) ?
C212 C213 H213 . . . 119.7 ?
C214 C213 H213 . . . 120.1 ?
C213 C214 C215 . . . 120.2(2) ?
C213 C214 H214 . . . 119.7 ?
C215 C214 H214 . . . 120.1 ?
C214 C215 C216 . . . 119.68(18) ?
C214 C215 H215 . . . 119.8 ?
C216 C215 H215 . . . 120.6 ?
C211 C216 C215 . . . 120.94(17) ?
C211 C216 H216 . . . 119.16 ?
C215 C216 H216 . . . 119.89 ?
P2 C221 C222 . . . 120.32(12) ?
P2 C221 C226 . . . 120.74(13) ?
C222 C221 C226 . . . 118.90(16) ?
C221 C222 C223 . . . 119.94(16) ?
C221 C222 H222 . . . 119.99 ?
C223 C222 H222 . . . 120.07 ?
C222 C223 C224 . . . 120.31(18) ?
C222 C223 H223 . . . 119.9 ?
C224 C223 H223 . . . 119.7 ?
C223 C224 C225 . . . 120.3(2) ?
C223 C224 H224 . . . 120.2 ?
C225 C224 H224 . . . 119.5 ?
C224 C225 C226 . . . 119.73(17) ?
C224 C225 H225 . . . 120.0 ?
C226 C225 H225 . . . 120.3 ?
C221 C226 C225 . . . 120.67(17) ?
C221 C226 H226 . . . 119.25 ?
C225 C226 H226 . . . 120.08 ?
Ru C1 C2 . . . 172.05(14) ?
C1 C2 C3 . . . 175.72(17) ?
C2 C3 C4 . . . 179.6(2) ?
Au C4 C3 . . . 175.92(15) ?
Au P C11 . . . 110.91(6) ?
Au P C21 . . . 114.14(6) ?
Au P C31 . . . 114.92(6) ?
C11 P C21 . . . 107.37(8) ?
C11 P C31 . . . 103.52(8) ?
C21 P C31 . . . 105.14(9) ?
P C11 C12 . . . 121.41(14) ?
P C11 C16 . . . 120.14(14) ?
C12 C11 C16 . . . 118.36(16) ?
C11 C12 C13 . . . 120.43(17) ?
C11 C12 H12 . . . 119.74 ?
C13 C12 H12 . . . 119.83 ?
C12 C13 C14 . . . 121.77(18) ?
C12 C13 H13 . . . 118.86 ?
C14 C13 H13 . . . 119.37 ?
C13 C14 C141 . . . 120.23(18) ?
C13 C14 C15 . . . 117.81(17) ?
C141 C14 C15 . . . 121.96(18) ?
C14 C141 H141a . . . 109.1 ?
C14 C141 H141b . . . 108.6 ?
C14 C141 H141c . . . 110.5 ?
H141a C141 H141b . . . 108.5 ?
H141a C141 H141c . . . 111.1 ?
H141b C141 H141c . . . 108.8 ?
C14 C15 C16 . . . 121.05(18) ?
C14 C15 H15 . . . 118.3 ?
C16 C15 H15 . . . 120.7 ?
C11 C16 C15 . . . 120.59(19) ?
C11 C16 H16 . . . 118.74 ?
C15 C16 H16 . . . 120.7 ?
P C21 C22 . . . 118.23(13) ?
P C21 C26 . . . 123.25(15) ?
C22 C21 C26 . . . 118.51(17) ?
C21 C22 C23 . . . 120.94(17) ?
C21 C22 H22 . . . 119.00 ?
C23 C22 H22 . . . 120.1 ?
C22 C23 C24 . . . 120.76(18) ?
C22 C23 H23 . . . 119.0 ?
C24 C23 H23 . . . 120.3 ?
C23 C24 C241 . . . 120.86(18) ?
C23 C24 C25 . . . 117.86(18) ?
C241 C24 C25 . . . 121.27(18) ?
C24 C241 H241a . . . 108.34 ?
C24 C241 H241b . . . 108.3 ?
C24 C241 H241c . . . 110.3 ?
H241a C241 H241b . . . 108.9 ?
H241a C241 H241c . . . 109.3 ?
H241b C241 H241c . . . 111.7 ?
C24 C25 C26 . . . 121.92(18) ?
C24 C25 H25 . . . 119.0 ?
C26 C25 H25 . . . 119.0 ?
C21 C26 C25 . . . 120.00(18) ?
C21 C26 H26 . . . 120.0 ?
C25 C26 H26 . . . 120.0 ?
P C31 C32 . . . 118.20(15) ?
P C31 C36 . . . 123.24(14) ?
C32 C31 C36 . . . 118.45(18) ?
C31 C32 C33 . . . 120.6(2) ?
C31 C32 H32 . . . 119.8 ?
C33 C32 H32 . . . 119.6 ?
C32 C33 C34 . . . 121.1(2) ?
C32 C33 H33 . . . 118.9 ?
C34 C33 H33 . . . 119.9 ?
C33 C34 C341 . . . 120.4(2) ?
C33 C34 C35 . . . 118.0(2) ?
C341 C34 C35 . . . 121.6(2) ?
C34 C341 H341a . . . 108.8 ?
C34 C341 H341b . . . 109.5 ?
C34 C341 H341c . . . 110.1 ?
H341a C341 H341b . . . 109.3 ?
H341a C341 H341c . . . 108.7 ?
H341b C341 H341c . . . 110.5 ?
C34 C35 C36 . . . 121.4(2) ?
C34 C35 H35 . . . 119.4 ?
C36 C35 H35 . . . 119.1 ?
C31 C36 C35 . . . 120.37(19) ?
C31 C36 H36 . . . 119.8 ?
C35 C36 H36 . . . 119.9 ?
Ru C101 C1011 . . . 125.97(12) ?
Ru C101 C102 . . . 72.19(10) ?
Ru C101 C105 . . . 72.20(10) ?
C1011 C101 C102 . . . 127.09(17) ?
C1011 C101 C105 . . . 125.43(17) ?
C102 C101 C105 . . . 107.16(15) ?
C101 C1011 H1011a . . . 109.90 ?
C101 C1011 H1011b . . . 109.97 ?
C101 C1011 H1011c . . . 109.5 ?
H1011a C1011 H1011b . . . 109.8 ?
H1011a C1011 H1011c . . . 109.0 ?
H1011b C1011 H1011c . . . 108.7 ?
Ru C102 C101 . . . 70.54(10) ?
Ru C102 C1021 . . . 128.78(13) ?
Ru C102 C103 . . . 72.15(10) ?
C101 C102 C1021 . . . 124.64(16) ?
C101 C102 C103 . . . 108.65(16) ?
C1021 C102 C103 . . . 126.33(17) ?
C102 C1021 H1021a . . . 109.6 ?
C102 C1021 H1021b . . . 110.0 ?
C102 C1021 H1021c . . . 110.02 ?
H1021a C1021 H1021b . . . 109.1 ?
H1021a C1021 H1021c . . . 108.6 ?
H1021b C1021 H1021c . . . 109.5 ?
Ru C103 C102 . . . 71.12(10) ?
Ru C103 C1031 . . . 130.27(13) ?
Ru C103 C104 . . . 71.83(10) ?
C102 C103 C1031 . . . 126.25(18) ?
C102 C103 C104 . . . 108.04(15) ?
C1031 C103 C104 . . . 124.99(16) ?
C103 C1031 H1031a . . . 109.1 ?
C103 C1031 H1031b . . . 109.26 ?
C103 C1031 H1031c . . . 110.62 ?
H1031a C1031 H1031b . . . 108.3 ?
H1031a C1031 H1031c . . . 110.2 ?
H1031b C1031 H1031c . . . 109.3 ?
Ru C104 C103 . . . 71.24(10) ?
Ru C104 C1041 . . . 130.26(13) ?
Ru C104 C105 . . . 70.94(10) ?
C103 C104 C1041 . . . 125.64(18) ?
C103 C104 C105 . . . 107.71(15) ?
C1041 C104 C105 . . . 126.04(19) ?
C104 C1041 H1041a . . . 110.30 ?
C104 C1041 H1041b . . . 110.4 ?
C104 C1041 H1041c . . . 109.9 ?
H1041a C1041 H1041b . . . 108.9 ?
H1041a C1041 H1041c . . . 108.4 ?
H1041b C1041 H1041c . . . 108.9 ?
Ru C105 C101 . . . 70.32(9) ?
Ru C105 C104 . . . 72.32(10) ?
Ru C105 C1051 . . . 125.43(14) ?
C101 C105 C104 . . . 108.41(16) ?
C101 C105 C1051 . . . 125.60(16) ?
C104 C105 C1051 . . . 125.93(17) ?
C105 C1051 H1051a . . . 108.4 ?
C105 C1051 H1051b . . . 109.01 ?
C105 C1051 H1051c . . . 110.1 ?
H1051a C1051 H1051b . . . 109.2 ?
H1051a C1051 H1051c . . . 110.3 ?
H1051b C1051 H1051c . . . 109.8 ?
Cl C0 H0a . . . 111.2 ?
Cl C0 H0b . . . 107.3 ?
Cl C0 Cl . . '3 566' 121.5(12) ?
H0a C0 H0b . . . 107.6 ?
H0a C0 Cl . . '3 566' 105.0 ?
H0b C0 Cl . . '3 566' 103.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au C4 . . 1.9878(17) ?
Au P . . 2.2677(5) ?
Ru P1 . . 2.2571(4) ?
Ru P2 . . 2.2778(4) ?
Ru C1 . . 1.9945(16) ?
Ru C101 . . 2.2297(17) ?
Ru C102 . . 2.2514(18) ?
Ru C103 . . 2.2649(18) ?
Ru C104 . . 2.2728(17) ?
Ru C105 . . 2.2546(17) ?
P1 C111 . . 1.8395(17) ?
P1 C121 . . 1.8209(17) ?
P1 C10 . . 1.8422(16) ?
C111 C112 . . 1.404(3) ?
C111 C116 . . 1.387(2) ?
C112 C113 . . 1.384(3) ?
C112 H112 . . .9665 ?
C113 C114 . . 1.385(3) ?
C113 H113 . . .958 ?
C114 C115 . . 1.377(3) ?
C114 H114 . . .958 ?
C115 C116 . . 1.396(3) ?
C115 H115 . . .962 ?
C116 H116 . . .9591 ?
C121 C122 . . 1.376(3) ?
C121 C126 . . 1.395(3) ?
C122 C123 . . 1.388(4) ?
C122 H122 . . .963 ?
C123 C124 . . 1.391(4) ?
C123 H123 . . .968 ?
C124 C125 . . 1.360(4) ?
C124 H124 . . .963 ?
C125 C126 . . 1.383(3) ?
C125 H125 . . .956 ?
C126 H126 . . .960 ?
C10 C20 . . 1.527(2) ?
C10 H10a . . .9594 ?
C10 H10b . . .9518 ?
C20 P2 . . 1.8652(16) ?
C20 H20a . . .9525 ?
C20 H20b . . .9521 ?
P2 C211 . . 1.8323(16) ?
P2 C221 . . 1.8428(17) ?
C211 C212 . . 1.388(2) ?
C211 C216 . . 1.399(2) ?
C212 C213 . . 1.394(3) ?
C212 H212 . . .9601 ?
C213 C214 . . 1.372(3) ?
C213 H213 . . .960 ?
C214 C215 . . 1.385(3) ?
C214 H214 . . .963 ?
C215 C216 . . 1.388(3) ?
C215 H215 . . .961 ?
C216 H216 . . .9652 ?
C221 C222 . . 1.395(2) ?
C221 C226 . . 1.395(2) ?
C222 C223 . . 1.391(3) ?
C222 H222 . . .9625 ?
C223 C224 . . 1.383(3) ?
C223 H223 . . .957 ?
C224 C225 . . 1.376(3) ?
C224 H224 . . .957 ?
C225 C226 . . 1.390(3) ?
C225 H225 . . .9571 ?
C226 H226 . . .9593 ?
C1 C2 . . 1.225(2) ?
C2 C3 . . 1.380(2) ?
C3 C4 . . 1.211(2) ?
P C11 . . 1.8143(17) ?
P C21 . . 1.8192(19) ?
P C31 . . 1.8181(19) ?
C11 C12 . . 1.394(3) ?
C11 C16 . . 1.392(3) ?
C12 C13 . . 1.381(3) ?
C12 H12 . . .9551 ?
C13 C14 . . 1.385(3) ?
C13 H13 . . .962 ?
C14 C141 . . 1.511(3) ?
C14 C15 . . 1.392(3) ?
C141 H141a . . .950 ?
C141 H141b . . .961 ?
C141 H141c . . .950 ?
C15 C16 . . 1.390(3) ?
C15 H15 . . .963 ?
C16 H16 . . .965 ?
C21 C22 . . 1.396(3) ?
C21 C26 . . 1.386(3) ?
C22 C23 . . 1.390(3) ?
C22 H22 . . .9647 ?
C23 C24 . . 1.389(3) ?
C23 H23 . . .966 ?
C24 C241 . . 1.509(3) ?
C24 C25 . . 1.388(3) ?
C241 H241a . . .956 ?
C241 H241b . . .951 ?
C241 H241c . . .950 ?
C25 C26 . . 1.391(3) ?
C25 H25 . . .964 ?
C26 H26 . . .957 ?
C31 C32 . . 1.397(3) ?
C31 C36 . . 1.393(3) ?
C32 C33 . . 1.385(3) ?
C32 H32 . . .953 ?
C33 C34 . . 1.400(3) ?
C33 H33 . . .954 ?
C34 C341 . . 1.511(3) ?
C34 C35 . . 1.382(3) ?
C341 H341a . . .957 ?
C341 H341b . . .946 ?
C341 H341c . . .955 ?
C35 C36 . . 1.396(3) ?
C35 H35 . . .956 ?
C36 H36 . . .959 ?
C101 C1011 . . 1.496(3) ?
C101 C102 . . 1.432(3) ?
C101 C105 . . 1.441(3) ?
C1011 H1011a . . .949 ?
C1011 H1011b . . .948 ?
C1011 H1011c . . .962 ?
C102 C1021 . . 1.507(3) ?
C102 C103 . . 1.423(2) ?
C1021 H1021a . . .955 ?
C1021 H1021b . . .950 ?
C1021 H1021c . . .956 ?
C103 C1031 . . 1.508(3) ?
C103 C104 . . 1.437(3) ?
C1031 H1031a . . .957 ?
C1031 H1031b . . .957 ?
C1031 H1031c . . .947 ?
C104 C1041 . . 1.496(3) ?
C104 C105 . . 1.427(2) ?
C1041 H1041a . . .953 ?
C1041 H1041b . . .954 ?
C1041 H1041c . . .951 ?
C105 C1051 . . 1.497(3) ?
C1051 H1051a . . .958 ?
C1051 H1051b . . .946 ?
C1051 H1051c . . .954 ?
Cl C0 . . 1.451(19) ?
Cl C0 . '3 566' 1.933(18) ?
C0 H0a . . .938 ?
C0 H0b . . .985 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
