#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009564.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_7009564
loop_
_publ_author_name
'Bruce, Michael I.'
'Hall, Ben C.'
'Skelton, Brian W.'
'White, Allan H.'
'Zaitseva, Natasha N.'
_publ_section_title
;
 Oligomerisation of alkynes at a pentamethylcyclopentadienylruthenium
 centre †
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2279
_journal_paper_doi               10.1039/b001981j
_journal_year                    2000
_chemical_formula_sum            'C44 H43 O4 P Ru'
_chemical_formula_weight         767.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.41(3)
_cell_angle_beta                 95.62(2)
_cell_angle_gamma                91.70(3)
_cell_formula_units_Z            2
_cell_length_a                   18.013(6)
_cell_length_b                   10.666(5)
_cell_length_c                   10.382(2)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      16.9
_cell_volume                     1879.6(12)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
  CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6613
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    .501
_exptl_absorpt_correction_T_max  .95
_exptl_absorpt_correction_T_min  .89
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAL absorb                
;
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.01
_refine_diff_density_min         -.92
_refine_ls_goodness_of_fit_all   1.638
_refine_ls_goodness_of_fit_ref   1.803
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .04
_refine_ls_shift/su_mean         .0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_ref         .053
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         10.099
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                4988
_reflns_number_total             6613
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b001981j.txt
_cod_data_source_block           br537
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C44 H43 O4 P1 Ru1'
_cod_database_code               7009564
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-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
Ru .22990(2) .33620(4) .37382(4) .0337(2) Uani ? ? 1.00000 ? ?
P1 .26184(7) .44648(14) .22401(14) .0372(6) Uani ? ? 1.00000 ? ?
C111 .3038(3) .3449(6) .0741(5) .044(3) Uani ? ? 1.00000 ? ?
C112 .3360(3) .4000(6) -.0137(6) .054(3) Uani ? ? 1.00000 ? ?
C113 .3670(4) .3220(7) -.1254(6) .064(4) Uani ? ? 1.00000 ? ?
C114 .3659(4) .1878(8) -.1518(6) .072(4) Uani ? ? 1.00000 ? ?
C115 .3352(4) .1304(6) -.0658(7) .071(4) Uani ? ? 1.00000 ? ?
C116 .3047(3) .2090(6) .0478(6) .052(3) Uani ? ? 1.00000 ? ?
C121 .3321(3) .5858(5) .2932(5) .040(3) Uani ? ? 1.00000 ? ?
C122 .3135(3) .7123(6) .3690(6) .052(3) Uani ? ? 1.00000 ? ?
C123 .3663(4) .8140(6) .4257(7) .064(4) Uani ? ? 1.00000 ? ?
C124 .4409(4) .7949(7) .4128(7) .068(4) Uani ? ? 1.00000 ? ?
C125 .4608(3) .6715(7) .3417(7) .060(3) Uani ? ? 1.00000 ? ?
C126 .4081(3) .5689(6) .2827(6) .050(3) Uani ? ? 1.00000 ? ?
C131 .1857(3) .5225(5) .1500(5) .043(3) Uani ? ? 1.00000 ? ?
C132 .1420(3) .6072(6) .2397(6) .046(3) Uani ? ? 1.00000 ? ?
C133 .0854(3) .6712(6) .1887(6) .056(3) Uani ? ? 1.00000 ? ?
C134 .0712(4) .6492(7) .0532(7) .072(4) Uani ? ? 1.00000 ? ?
C135 .1110(4) .5628(8) -.0374(6) .081(4) Uani ? ? 1.00000 ? ?
C136 .1684(3) .5000(6) .0115(6) .063(3) Uani ? ? 1.00000 ? ?
C1 .3542(3) .3332(5) .4162(5) .036(2) Uani ? ? 1.00000 ? ?
C11 .3877(3) .2045(5) .3878(6) .042(3) Uani ? ? 1.00000 ? ?
O11 .3811(2) .1236(4) .4452(4) .059(2) Uani ? ? 1.00000 ? ?
O12 .4306(2) .1896(4) .2848(4) .059(2) Uani ? ? 1.00000 ? ?
C12 .4643(4) .0657(7) .2367(7) .082(4) Uani ? ? 1.00000 ? ?
C2 .3176(3) .3834(5) .5361(5) .040(3) Uani ? ? 1.00000 ? ?
C3 .2714(3) .4906(5) .5388(5) .038(2) Uani ? ? 1.00000 ? ?
C4 .2650(3) .6061(5) .6378(5) .040(3) Uani ? ? 1.00000 ? ?
C41 .3180(3) .6582(5) .7626(5) .039(2) Uani ? ? 1.00000 ? ?
C42 .3942(3) .6437(6) .7594(6) .056(3) Uani ? ? 1.00000 ? ?
C43 .4431(3) .6846(6) .8765(7) .067(4) Uani ? ? 1.00000 ? ?
C44 .4184(4) .7412(6) 1.0015(7) .066(4) Uani ? ? 1.00000 ? ?
C45 .3428(4) .7599(6) 1.0066(6) .064(4) Uani ? ? 1.00000 ? ?
C46 .2942(3) .7199(6) .8899(6) .051(3) Uani ? ? 1.00000 ? ?
C5 .2018(3) .6855(5) .6267(6) .047(3) Uani ? ? 1.00000 ? ?
C6 .1524(3) .7551(6) .6237(6) .056(3) Uani ? ? 1.00000 ? ?
C61 .0928(3) .8381(6) .6075(6) .051(3) Uani ? ? 1.00000 ? ?
O61 .0550(3) .8259(5) .5036(5) .083(3) Uani ? ? 1.00000 ? ?
O62 .0843(3) .9300(4) .7255(4) .075(3) Uani ? ? 1.00000 ? ?
C62 .0248(4) 1.0185(7) .7166(7) .088(4) Uani ? ? 1.00000 ? ?
C01 .1067(3) .3033(5) .3404(6) .045(3) Uani ? ? 1.00000 ? ?
C011 .0455(3) .3917(6) .3203(7) .065(4) Uani ? ? 1.00000 ? ?
C02 .1368(3) .2032(6) .2330(6) .047(3) Uani ? ? 1.00000 ? ?
C021 .1130(3) .1747(7) .0838(6) .069(4) Uani ? ? 1.00000 ? ?
C03 .1798(3) .1240(5) .2929(6) .046(3) Uani ? ? 1.00000 ? ?
C031 .2131(4) -.0044(6) .2205(7) .069(4) Uani ? ? 1.00000 ? ?
C04 .1778(3) .1745(6) .4362(6) .047(3) Uani ? ? 1.00000 ? ?
C041 .2105(4) .1110(7) .5385(7) .069(4) Uani ? ? 1.00000 ? ?
C05 .1328(3) .2853(5) .4653(6) .044(3) Uani ? ? 1.00000 ? ?
C051 .1114(3) .3611(7) .6022(6) .064(4) Uani ? ? 1.00000 ? ?
H112 .33737 .49628 .00536 .07200 Uiso ? ? 1.00000 ? ?
H113 .38982 .36157 -.18621 .08000 Uiso ? ? 1.00000 ? ?
H114 .38693 .13330 -.23233 .08800 Uiso ? ? 1.00000 ? ?
H115 .33435 .03442 -.08546 .08600 Uiso ? ? 1.00000 ? ?
H116 .28381 .16859 .10974 .06500 Uiso ? ? 1.00000 ? ?
H122 .26089 .72747 .38234 .06200 Uiso ? ? 1.00000 ? ?
H123 .35201 .90174 .47672 .07800 Uiso ? ? 1.00000 ? ?
H124 .47898 .86816 .45450 .08600 Uiso ? ? 1.00000 ? ?
H125 .51346 .65692 .33327 .07600 Uiso ? ? 1.00000 ? ?
H126 .42399 .48189 .23346 .06500 Uiso ? ? 1.00000 ? ?
H132 .15112 .62103 .33779 .05900 Uiso ? ? 1.00000 ? ?
H133 .05554 .73116 .25008 .06900 Uiso ? ? 1.00000 ? ?
H134 .03140 .69515 .02005 .08300 Uiso ? ? 1.00000 ? ?
H135 .10021 .54972 -.13585 .09900 Uiso ? ? 1.00000 ? ?
H136 .19757 .43898 -.05302 .07600 Uiso ? ? 1.00000 ? ?
H1 .37819 .41087 .39056 .04700 Uiso ? ? 1.00000 ? ?
H12a .43347 -.00547 .24597 .12000 Uiso ? ? 1.00000 ? ?
H12b .51209 .06797 .28766 .12000 Uiso ? ? 1.00000 ? ?
H12c .47219 .04338 .13531 .12000 Uiso ? ? 1.00000 ? ?
H2 .31731 .32037 .59389 .05200 Uiso ? ? 1.00000 ? ?
H42 .41263 .60379 .67184 .06800 Uiso ? ? 1.00000 ? ?
H43 .49696 .67445 .87056 .08100 Uiso ? ? 1.00000 ? ?
H44 .45288 .76779 1.08675 .08300 Uiso ? ? 1.00000 ? ?
H45 .32344 .80021 1.09480 .07800 Uiso ? ? 1.00000 ? ?
H46 .24045 .73448 .89487 .06400 Uiso ? ? 1.00000 ? ?
H62a -.01307 .97631 .64286 .12900 Uiso ? ? 1.00000 ? ?
H62b .04442 1.09716 .70171 .12900 Uiso ? ? 1.00000 ? ?
H62c .00000 1.04723 .80902 .12900 Uiso ? ? 1.00000 ? ?
H011a .04881 .47452 .39533 .09800 Uiso ? ? 1.00000 ? ?
H011b .04622 .41242 .23807 .09800 Uiso ? ? 1.00000 ? ?
H011c .00000 .34728 .31911 .09800 Uiso ? ? 1.00000 ? ?
H021a .15427 .14512 .03048 .10000 Uiso ? ? 1.00000 ? ?
H021b .09654 .25259 .06446 .10000 Uiso ? ? 1.00000 ? ?
H021c .07538 .11061 .05187 .10000 Uiso ? ? 1.00000 ? ?
H031a .26211 -.01263 .26188 .10100 Uiso ? ? 1.00000 ? ?
H031b .21773 -.01444 .12541 .10100 Uiso ? ? 1.00000 ? ?
H031c .17658 -.07487 .22672 .10100 Uiso ? ? 1.00000 ? ?
H041a .20662 .16509 .62987 .10500 Uiso ? ? 1.00000 ? ?
H041b .26272 .09638 .52977 .10500 Uiso ? ? 1.00000 ? ?
H041c .18489 .02508 .52383 .10500 Uiso ? ? 1.00000 ? ?
H051a .08995 .44243 .59803 .09300 Uiso ? ? 1.00000 ? ?
H051b .15583 .38740 .66706 .09300 Uiso ? ? 1.00000 ? ?
H051c .07638 .31815 .64165 .09300 Uiso ? ? 1.00000 ? ?
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 88 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 8 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 2 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 86 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 2 -1.42 .835999 '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
9 0 0
-9 0 0
0 16 0
0 -16 0
0 0 24
0 0 -24
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
P1 Ru C1 . . . 83.10(16) ?
P1 Ru C2 . . . 106.69(17) ?
P1 Ru C3 . . . 91.96(17) ?
P1 Ru C01 . . . 106.11(18) ?
P1 Ru C02 . . . 96.63(17) ?
P1 Ru C03 . . . 120.58(17) ?
P1 Ru C04 . . . 156.60(14) ?
P1 Ru C05 . . . 141.08(16) ?
C1 Ru C2 . . . 38.0(2) ?
C1 Ru C3 . . . 68.76(18) ?
C1 Ru C01 . . . 169.1(2) ?
C1 Ru C02 . . . 137.10(18) ?
C1 Ru C03 . . . 108.77(19) ?
C1 Ru C04 . . . 107.4(2) ?
C1 Ru C05 . . . 135.1(2) ?
C2 Ru C3 . . . 40.3(2) ?
C2 Ru C01 . . . 139.4(2) ?
C2 Ru C02 . . . 153.4(2) ?
C2 Ru C03 . . . 117.8(2) ?
C2 Ru C04 . . . 93.6(2) ?
C2 Ru C05 . . . 103.7(2) ?
C3 Ru C01 . . . 115.7(2) ?
C3 Ru C02 . . . 153.5(2) ?
C3 Ru C03 . . . 147.2(2) ?
C3 Ru C04 . . . 111.3(2) ?
C3 Ru C05 . . . 95.8(2) ?
C01 Ru C02 . . . 37.76(19) ?
C01 Ru C03 . . . 61.8(2) ?
C01 Ru C04 . . . 61.9(2) ?
C01 Ru C05 . . . 37.2(2) ?
C02 Ru C03 . . . 36.2(2) ?
C02 Ru C04 . . . 61.2(2) ?
C02 Ru C05 . . . 62.3(2) ?
C03 Ru C04 . . . 36.6(2) ?
C03 Ru C05 . . . 62.0(2) ?
C04 Ru C05 . . . 37.4(2) ?
Ru P1 C111 . . . 115.2(2) ?
Ru P1 C121 . . . 116.5(2) ?
Ru P1 C131 . . . 116.5(2) ?
C111 P1 C121 . . . 101.1(2) ?
C111 P1 C131 . . . 103.7(3) ?
C121 P1 C131 . . . 101.7(3) ?
P1 C111 C112 . . . 122.1(4) ?
P1 C111 C116 . . . 119.5(5) ?
C112 C111 C116 . . . 118.4(5) ?
C111 C112 C113 . . . 121.1(6) ?
C111 C112 H112 . . . 119.3(5) ?
C113 C112 H112 . . . 119.6(7) ?
C112 C113 C114 . . . 119.8(7) ?
C112 C113 H113 . . . 120.6(7) ?
C114 C113 H113 . . . 119.6(6) ?
C113 C114 C115 . . . 120.4(6) ?
C113 C114 H114 . . . 119.2(8) ?
C115 C114 H114 . . . 120.4(8) ?
C114 C115 C116 . . . 119.8(6) ?
C114 C115 H115 . . . 120.0(7) ?
C116 C115 H115 . . . 120.1(7) ?
C111 C116 C115 . . . 120.4(6) ?
C111 C116 H116 . . . 119.8(5) ?
C115 C116 H116 . . . 119.9(6) ?
P1 C121 C122 . . . 122.0(4) ?
P1 C121 C126 . . . 121.6(4) ?
C122 C121 C126 . . . 116.2(5) ?
C121 C122 C123 . . . 121.8(5) ?
C121 C122 H122 . . . 118.9(5) ?
C123 C122 H122 . . . 119.3(5) ?
C122 C123 C124 . . . 120.8(6) ?
C122 C123 H123 . . . 120.5(7) ?
C124 C123 H123 . . . 118.7(6) ?
C123 C124 C125 . . . 118.6(6) ?
C123 C124 H124 . . . 120.7(6) ?
C125 C124 H124 . . . 120.8(7) ?
C124 C125 C126 . . . 121.2(6) ?
C124 C125 H125 . . . 119.1(6) ?
C126 C125 H125 . . . 119.7(6) ?
C121 C126 C125 . . . 121.4(5) ?
C121 C126 H126 . . . 119.2(5) ?
C125 C126 H126 . . . 119.4(6) ?
P1 C131 C132 . . . 117.8(4) ?
P1 C131 C136 . . . 124.2(4) ?
C132 C131 C136 . . . 118.0(5) ?
C131 C132 C133 . . . 119.9(5) ?
C131 C132 H132 . . . 119.9(6) ?
C133 C132 H132 . . . 120.3(5) ?
C132 C133 C134 . . . 120.5(6) ?
C132 C133 H133 . . . 120.4(6) ?
C134 C133 H133 . . . 119.1(6) ?
C133 C134 C135 . . . 121.0(7) ?
C133 C134 H134 . . . 119.0(6) ?
C135 C134 H134 . . . 120.0(7) ?
C134 C135 C136 . . . 119.4(6) ?
C134 C135 H135 . . . 119.4(8) ?
C136 C135 H135 . . . 121.1(6) ?
C131 C136 C135 . . . 121.2(5) ?
C131 C136 H136 . . . 119.1(6) ?
C135 C136 H136 . . . 119.6(6) ?
Ru C1 C11 . . . 118.6(3) ?
Ru C1 C2 . . . 66.2(3) ?
Ru C1 H1 . . . 107.2(4) ?
C11 C1 C2 . . . 119.7(5) ?
C11 C1 H1 . . . 121.8(5) ?
C2 C1 H1 . . . 110.3(4) ?
C1 C11 O11 . . . 128.0(5) ?
C1 C11 O12 . . . 108.8(5) ?
O11 C11 O12 . . . 123.2(5) ?
C11 O12 C12 . . . 116.9(5) ?
O12 C12 H12a . . . 111.1(6) ?
O12 C12 H12b . . . 111.0(5) ?
O12 C12 H12c . . . 111.0(7) ?
H12a C12 H12b . . . 107.6(8) ?
H12a C12 H12c . . . 107.9(6) ?
H12b C12 H12c . . . 108.0(7) ?
Ru C2 C1 . . . 75.8(3) ?
Ru C2 C3 . . . 66.4(3) ?
Ru C2 H2 . . . 113.4(3) ?
C1 C2 C3 . . . 115.6(5) ?
C1 C2 H2 . . . 113.2(5) ?
C3 C2 H2 . . . 128.9(5) ?
Ru C3 C2 . . . 73.3(3) ?
Ru C3 C4 . . . 152.6(4) ?
C2 C3 C4 . . . 131.2(5) ?
C3 C4 C41 . . . 123.9(5) ?
C3 C4 C5 . . . 120.0(4) ?
C41 C4 C5 . . . 116.1(4) ?
C4 C41 C42 . . . 121.3(5) ?
C4 C41 C46 . . . 122.0(5) ?
C42 C41 C46 . . . 116.7(5) ?
C41 C42 C43 . . . 121.4(5) ?
C41 C42 H42 . . . 118.6(5) ?
C43 C42 H42 . . . 120.0(6) ?
C42 C43 C44 . . . 121.0(6) ?
C42 C43 H43 . . . 119.4(6) ?
C44 C43 H43 . . . 119.6(6) ?
C43 C44 C45 . . . 118.5(6) ?
C43 C44 H44 . . . 121.6(7) ?
C45 C44 H44 . . . 119.9(6) ?
C44 C45 C46 . . . 120.4(6) ?
C44 C45 H45 . . . 120.3(6) ?
C46 C45 H45 . . . 119.3(7) ?
C41 C46 C45 . . . 121.9(6) ?
C41 C46 H46 . . . 118.5(5) ?
C45 C46 H46 . . . 119.6(6) ?
C4 C5 C6 . . . 176.4(5) ?
C5 C6 C61 . . . 174.9(7) ?
C6 C61 O61 . . . 125.0(5) ?
C6 C61 O62 . . . 111.3(5) ?
O61 C61 O62 . . . 123.6(6) ?
C61 O62 C62 . . . 114.3(5) ?
O62 C62 H62a . . . 111.4(6) ?
O62 C62 H62b . . . 110.8(6) ?
O62 C62 H62c . . . 109.7(7) ?
H62a C62 H62b . . . 107.8(8) ?
H62a C62 H62c . . . 108.8(7) ?
H62b C62 H62c . . . 108.3(6) ?
Ru C01 C011 . . . 131.9(4) ?
Ru C01 C02 . . . 72.2(3) ?
Ru C01 C05 . . . 71.0(3) ?
C011 C01 C02 . . . 125.6(5) ?
C011 C01 C05 . . . 125.6(5) ?
C02 C01 C05 . . . 107.7(5) ?
C01 C011 H011a . . . 111.7(5) ?
C01 C011 H011b . . . 112.8(6) ?
C01 C011 H011c . . . 107.3(6) ?
H011a C011 H011b . . . 107.8(7) ?
H011a C011 H011c . . . 107.5(6) ?
H011b C011 H011c . . . 109.5(6) ?
Ru C02 C01 . . . 70.0(3) ?
Ru C02 C021 . . . 131.7(5) ?
Ru C02 C03 . . . 73.1(3) ?
C01 C02 C021 . . . 124.3(5) ?
C01 C02 C03 . . . 108.1(5) ?
C021 C02 C03 . . . 126.5(5) ?
C02 C021 H021a . . . 110.9(6) ?
C02 C021 H021b . . . 111.5(5) ?
C02 C021 H021c . . . 112.3(7) ?
H021a C021 H021b . . . 106.7(7) ?
H021a C021 H021c . . . 107.3(6) ?
H021b C021 H021c . . . 108.0(6) ?
Ru C03 C02 . . . 70.7(3) ?
Ru C03 C031 . . . 131.4(4) ?
Ru C03 C04 . . . 70.3(3) ?
C02 C03 C031 . . . 127.3(5) ?
C02 C03 C04 . . . 107.8(5) ?
C031 C03 C04 . . . 124.2(6) ?
C03 C031 H031a . . . 113.0(5) ?
C03 C031 H031b . . . 112.2(6) ?
C03 C031 H031c . . . 104.0(6) ?
H031a C031 H031b . . . 106.8(7) ?
H031a C031 H031c . . . 110.8(7) ?
H031b C031 H031c . . . 110.0(5) ?
Ru C04 C03 . . . 73.1(4) ?
Ru C04 C041 . . . 128.1(4) ?
Ru C04 C05 . . . 70.0(4) ?
C03 C04 C041 . . . 125.3(5) ?
C03 C04 C05 . . . 108.5(5) ?
C041 C04 C05 . . . 125.8(5) ?
C04 C041 H041a . . . 111.4(6) ?
C04 C041 H041b . . . 111.1(7) ?
C04 C041 H041c . . . 110.9(5) ?
H041a C041 H041b . . . 107.9(6) ?
H041a C041 H041c . . . 108.2(8) ?
H041b C041 H041c . . . 107.1(7) ?
Ru C05 C01 . . . 71.8(3) ?
Ru C05 C04 . . . 72.6(3) ?
Ru C05 C051 . . . 125.4(4) ?
C01 C05 C04 . . . 107.9(5) ?
C01 C05 C051 . . . 125.9(5) ?
C04 C05 C051 . . . 126.0(6) ?
C05 C051 H051a . . . 109.4(6) ?
C05 C051 H051b . . . 109.2(5) ?
C05 C051 H051c . . . 117.8(5) ?
H051a C051 H051b . . . 106.3(6) ?
H051a C051 H051c . . . 106.6(6) ?
H051b C051 H051c . . . 106.9(7) ?
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
Ru P1 . . 2.3290(18) ?
Ru C1 . . 2.243(5) ?
Ru C2 . . 2.117(5) ?
Ru C3 . . 2.025(4) ?
Ru C01 . . 2.213(5) ?
Ru C02 . . 2.243(5) ?
Ru C03 . . 2.274(5) ?
Ru C04 . . 2.238(7) ?
Ru C05 . . 2.203(6) ?
P1 C111 . . 1.839(5) ?
P1 C121 . . 1.833(5) ?
P1 C131 . . 1.839(6) ?
C111 C112 . . 1.391(9) ?
C111 C116 . . 1.389(8) ?
C112 C113 . . 1.376(8) ?
C112 H112 . . .982(6) ?
C113 C114 . . 1.369(12) ?
C113 H113 . . .977(8) ?
C114 C115 . . 1.379(12) ?
C114 H114 . . .974(6) ?
C115 C116 . . 1.387(9) ?
C115 H115 . . .978(7) ?
C116 H116 . . .976(7) ?
C121 C122 . . 1.400(7) ?
C121 C126 . . 1.397(8) ?
C122 C123 . . 1.362(8) ?
C122 H122 . . .981(6) ?
C123 C124 . . 1.378(10) ?
C123 H123 . . .975(6) ?
C124 C125 . . 1.368(9) ?
C124 H124 . . .982(6) ?
C125 C126 . . 1.369(8) ?
C125 H125 . . .974(6) ?
C126 H126 . . .974(6) ?
C131 C132 . . 1.399(7) ?
C131 C136 . . 1.383(8) ?
C132 C133 . . 1.396(9) ?
C132 H132 . . .978(6) ?
C133 C134 . . 1.348(10) ?
C133 H133 . . .967(6) ?
C134 C135 . . 1.369(9) ?
C134 H134 . . .975(7) ?
C135 C136 . . 1.388(10) ?
C135 H135 . . .986(7) ?
C136 H136 . . .981(6) ?
C1 C11 . . 1.470(8) ?
C1 C2 . . 1.426(7) ?
C1 H1 . . 1.041(6) ?
C11 O11 . . 1.203(8) ?
C11 O12 . . 1.353(7) ?
O12 C12 . . 1.433(8) ?
C12 H12a . . .962(8) ?
C12 H12b . . .960(7) ?
C12 H12c . . 1.029(7) ?
C2 C3 . . 1.429(7) ?
C2 H2 . . 1.033(6) ?
C3 C4 . . 1.349(6) ?
C4 C41 . . 1.473(7) ?
C4 C5 . . 1.456(8) ?
C41 C42 . . 1.389(8) ?
C41 C46 . . 1.394(8) ?
C42 C43 . . 1.370(8) ?
C42 H42 . . .970(6) ?
C43 C44 . . 1.372(9) ?
C43 H43 . . .984(6) ?
C44 C45 . . 1.385(10) ?
C44 H44 . . .987(6) ?
C45 C46 . . 1.363(8) ?
C45 H45 . . .984(6) ?
C46 H46 . . .990(6) ?
C5 C6 . . 1.180(9) ?
C6 C61 . . 1.441(9) ?
C61 O61 . . 1.187(8) ?
C61 O62 . . 1.331(7) ?
O62 C62 . . 1.464(9) ?
C62 H62a . . .957(7) ?
C62 H62b . . .963(8) ?
C62 H62c . . 1.059(8) ?
C01 C011 . . 1.513(9) ?
C01 C02 . . 1.442(7) ?
C01 C05 . . 1.408(9) ?
C011 H011a . . .972(6) ?
C011 H011b . . .948(8) ?
C011 H011c . . .931(6) ?
C02 C021 . . 1.497(9) ?
C02 C03 . . 1.405(9) ?
C021 H021a . . .971(6) ?
C021 H021b . . .963(8) ?
C021 H021c . . .906(6) ?
C03 C031 . . 1.513(8) ?
C03 C04 . . 1.418(8) ?
C031 H031a . . .962(7) ?
C031 H031b . . .971(8) ?
C031 H031c . . 1.006(7) ?
C04 C041 . . 1.512(10) ?
C04 C05 . . 1.423(8) ?
C041 H041a . . .953(6) ?
C041 H041b . . .966(7) ?
C041 H041c . . .975(7) ?
C05 C051 . . 1.490(8) ?
C051 H051a . . .972(7) ?
C051 H051b . . .968(6) ?
C051 H051c . . .962(7) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ru C11 3.218(5) . . ?
Ru C4 3.282(5) . . ?
Ru C011 3.414(6) . . ?
Ru C021 3.426(6) . . ?
Ru C031 3.466(6) . . ?
Ru C041 3.387(8) . . ?
Ru C051 3.298(7) . . ?
Ru H116 3.0306(6) . . ?
Ru H1 2.7377(9) . . ?
Ru H2 2.6986(6) . . ?
P1 C112 2.835(6) . . ?
P1 C116 2.798(6) . . ?
P1 C122 2.836(6) . . ?
P1 C126 2.828(6) . . ?
P1 C132 2.781(6) . . ?
P1 C136 2.855(7) . . ?
P1 C1 3.033(6) . . ?
P1 H1 2.6979(15) . . ?
C111 C113 2.409(9) . . ?
C111 C114 2.775(8) . . ?
C111 C115 2.408(8) . . ?
C111 C121 2.836(7) . . ?
C111 C131 2.892(8) . . ?
C111 H112 2.058(6) . . ?
C111 H116 2.056(6) . . ?
C111 H126 2.673(5) . . ?
C111 H136 2.620(6) . . ?
C112 C114 2.375(9) . . ?
C112 C115 2.752(9) . . ?
C112 C116 2.388(10) . . ?
C112 H113 2.053(6) . . ?
C112 H136 2.555(6) . . ?
C113 C115 2.385(11) . . ?
C113 C116 2.763(10) . . ?
C113 H112 2.047(7) . . ?
C113 H114 2.030(7) . . ?
C114 C116 2.393(9) . . ?
C114 H113 2.037(9) . . ?
C114 H115 2.051(9) . . ?
C115 H114 2.052(8) . . ?
C115 H116 2.055(7) . . ?
C116 H115 2.060(5) . . ?
C121 C123 2.414(7) . . ?
C121 C124 2.806(8) . . ?
C121 C125 2.412(8) . . ?
C121 C131 2.849(7) . . ?
C121 H122 2.062(5) . . ?
C121 H126 2.056(5) . . ?
C121 H1 2.512(6) . . ?
C122 C124 2.382(9) . . ?
C122 C125 2.729(8) . . ?
C122 C126 2.374(8) . . ?
C122 H123 2.038(5) . . ?
C123 C125 2.361(9) . . ?
C123 C126 2.737(8) . . ?
C123 H122 2.031(7) . . ?
C123 H124 2.060(7) . . ?
C124 C126 2.385(8) . . ?
C124 H123 2.035(7) . . ?
C124 H125 2.028(7) . . ?
C125 H124 2.052(7) . . ?
C125 H126 2.033(7) . . ?
C126 H125 2.036(6) . . ?
C126 H1 2.375(7) . . ?
C131 C133 2.419(8) . . ?
C131 C134 2.777(9) . . ?
C131 C135 2.415(9) . . ?
C131 H132 2.068(5) . . ?
C131 H136 2.048(5) . . ?
C132 C134 2.382(10) . . ?
C132 C135 2.760(9) . . ?
C132 C136 2.384(8) . . ?
C132 H122 2.538(5) . . ?
C132 H133 2.062(6) . . ?
C132 H011b 2.656(6) . . ?
C133 C135 2.364(9) . . ?
C133 C136 2.744(8) . . ?
C133 H132 2.070(7) . . ?
C133 H134 2.011(7) . . ?
C134 C136 2.380(10) . . ?
C134 H133 2.005(7) . . ?
C134 H135 2.042(7) . . ?
C135 H134 2.040(7) . . ?
C135 H136 2.059(8) . . ?
C136 H135 2.077(7) . . ?
C1 O11 2.405(7) . . ?
C1 O12 2.297(6) . . ?
C1 C3 2.416(7) . . ?
C1 H2 2.064(6) . . ?
C11 C12 2.375(9) . . ?
C11 C2 2.504(7) . . ?
C11 H1 2.204(6) . . ?
C11 H12a 2.476(5) . . ?
C11 H2 2.582(5) . . ?
O11 O12 2.250(7) . . ?
O11 C12 2.676(9) . . ?
O11 C2 2.937(6) . . ?
O11 H123 2.536(5) . '1 545' ?
O11 H124 2.619(4) . '2 666' ?
O11 H12a 2.393(4) . . ?
O11 H2 2.559(4) . . ?
O11 H041b 2.427(4) . . ?
O12 H1 2.524(4) . . ?
O12 H12a 1.993(4) . . ?
O12 H12b 1.991(4) . . ?
O12 H12c 2.041(4) . . ?
C2 C4 2.530(7) . . ?
C2 H1 2.036(6) . . ?
C3 C41 2.491(6) . . ?
C3 C5 2.430(7) . . ?
C3 H1 2.578(5) . . ?
C3 H2 2.227(6) . . ?
C4 C42 2.494(7) . . ?
C4 C46 2.507(7) . . ?
C4 C6 2.635(8) . . ?
C4 H42 2.650(5) . . ?
C4 H46 2.674(5) . . ?
C41 C43 2.406(8) . . ?
C41 C44 2.801(8) . . ?
C41 C45 2.410(7) . . ?
C41 C5 2.485(8) . . ?
C41 H42 2.039(5) . . ?
C41 H46 2.058(5) . . ?
C42 C44 2.387(8) . . ?
C42 C45 2.740(8) . . ?
C42 C46 2.369(8) . . ?
C42 H43 2.043(6) . . ?
C43 C45 2.370(9) . . ?
C43 C46 2.730(8) . . ?
C43 H42 2.036(7) . . ?
C43 H44 2.068(7) . . ?
C44 C46 2.385(9) . . ?
C44 H43 2.045(7) . . ?
C44 H45 2.064(7) . . ?
C45 H44 2.063(7) . . ?
C45 H46 2.042(7) . . ?
C46 C5 2.970(8) . . ?
C46 H45 2.034(6) . . ?
C5 C61 2.618(9) . . ?
C5 H46 2.682(6) . . ?
C6 O61 2.334(8) . . ?
C6 O62 2.289(7) . . ?
C61 C62 2.350(9) . . ?
C61 H62a 2.431(6) . . ?
O61 O62 2.220(6) . . ?
O61 C62 2.615(8) . . ?
O61 H133 2.505(4) . . ?
O61 H62a 2.273(5) . . ?
O62 H62a 2.020(5) . . ?
O62 H62b 2.019(5) . . ?
O62 H62c 2.076(4) . . ?
C01 C021 2.599(8) . . ?
C01 C03 2.305(8) . . ?
C01 C04 2.288(9) . . ?
C01 C051 2.581(9) . . ?
C01 H011a 2.078(5) . . ?
C01 H011b 2.074(6) . . ?
C01 H011c 1.999(5) . . ?
C01 H051a 2.669(5) . . ?
C011 C02 2.628(8) . . ?
C011 C05 2.598(9) . . ?
C02 C031 2.616(9) . . ?
C02 C04 2.282(9) . . ?
C02 C05 2.301(8) . . ?
C02 H021a 2.054(6) . . ?
C02 H021b 2.055(6) . . ?
C02 H021c 2.022(5) . . ?
C021 C03 2.592(10) . . ?
C03 C041 2.603(10) . . ?
C03 C05 2.306(7) . . ?
C03 H031a 2.086(5) . . ?
C03 H031b 2.084(5) . . ?
C03 H031c 2.010(5) . . ?
C031 C04 2.591(8) . . ?
C04 C051 2.596(8) . . ?
C04 H041a 2.061(6) . . ?
C04 H041b 2.067(6) . . ?
C04 H041c 2.070(7) . . ?
C041 C05 2.614(10) . . ?
C05 H051a 2.032(5) . . ?
C05 H051b 2.027(5) . . ?
C05 H051c 2.118(6) . . ?
H112 H113 2.3572(4) . . ?
H113 H114 2.3262(11) . . ?
H113 H125 2.3993(5) . '2 665' ?
H114 H115 2.3609(4) . . ?
H115 H116 2.3644(4) . . ?
H116 H021a 2.3757(7) . . ?
H116 H031b 2.3141(8) . . ?
H122 H123 2.3372(7) . . ?
H122 H132 2.1837(6) . . ?
H123 H124 2.3478(8) . . ?
H124 H125 2.3433(9) . . ?
H125 H126 2.3300(7) . . ?
H126 H1 2.2184(4) . . ?
H126 H43 2.2976(6) . '2 666' ?
H132 H133 2.3794(5) . . ?
H133 H134 2.2907(4) . . ?
H134 H135 2.3416(5) . . ?
H135 H136 2.3831(6) . . ?
H12a H12b 1.5513(4) . . ?
H12a H12c 1.6098(3) . . ?
H12b H12c 1.6097(3) . . ?
H42 H43 2.3384(4) . . ?
H43 H44 2.3757(4) . . ?
H44 H45 2.3729(8) . . ?
H45 H46 2.3336(4) . . ?
H62a H62b 1.5513(5) . . ?
H62a H62c 1.6399(3) . . ?
H62b H62c 1.6398(3) . . ?
H011a H011b 1.5514(3) . . ?
H011a H011c 1.5348(5) . . ?
H011a H051a 2.2934(4) . . ?
H011b H011c 1.5349(3) . . ?
H011b H021b 2.3340(5) . . ?
H021a H021b 1.5514(4) . . ?
H021a H021c 1.5121(5) . . ?
H021b H021c 1.5122(7) . . ?
H031a H031b 1.5514(3) . . ?
H031a H031c 1.6198(5) . . ?
H031b H031c 1.6198(3) . . ?
H041a H041b 1.5514(3) . . ?
H041a H041c 1.5613(5) . . ?
H041b H041c 1.5613(4) . . ?
H051a H051b 1.5514(3) . . ?
H051a H051c 1.5504(6) . . ?
H051b H051c 1.5503(4) . . ?
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
? ? ? ? ? ? ? ? ? ?
