#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011371.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_7011371
loop_
_publ_author_name
'Michael I. Bruce'
'Natasha N. Zaitseva'
'Brian W. Skelton'
'Allan H. White'
_publ_section_title
;
 Some reactions of allenylidene-ruthenium cluster carbonyls with
 alkynes
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1678
_journal_page_last               1686
_journal_paper_doi               10.1039/b111088h
_journal_year                    2002
_chemical_formula_sum            'C39 H22 O8 Ru3'
_chemical_formula_weight         921.81
_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                107.88(3)
_cell_angle_beta                 103.46(2)
_cell_angle_gamma                108.70(2)
_cell_formula_units_Z            4
_cell_length_a                   17.990(4)
_cell_length_b                   17.483(7)
_cell_length_c                   13.184(5)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      12.0
_cell_volume                     3477(2)
_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 CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'scintillation 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    .069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12220
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.34
_exptl_absorpt_correction_T_max  .92
_exptl_absorpt_correction_T_min  .85
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
XTAL absorb               
;
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       rod
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .07
_refine_diff_density_max         .629
_refine_diff_density_min         -.493
_refine_ls_goodness_of_fit_all   1.199
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     901
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .124
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_ref         .038
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         15.072
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                5695
_reflns_number_total             12220
_reflns_threshold_expression     'I    > 3.0sig(I   )'
_cod_data_source_file            b111088h.txt
_cod_data_source_block           br563
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7011371
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
Ru11 .54769(5) .19788(6) .17695(7) .0411(4) Uani ? ? 1.00000 ? ?
Ru12 .39499(5) .13203(6) .20821(7) .0373(4) Uani ? ? 1.00000 ? ?
Ru13 .53456(5) .27632(6) .39055(7) .0428(4) Uani ? ? 1.00000 ? ?
C111 .5924(8) .1277(9) .2439(11) .067(7) Uani ? ? 1.00000 ? ?
O111 .6189(7) .0848(7) .2737(9) .116(7) Uani ? ? 1.00000 ? ?
C112 .6526(8) .2896(8) .2117(10) .059(6) Uani ? ? 1.00000 ? ?
O112 .7144(5) .3464(6) .2338(9) .098(5) Uani ? ? 1.00000 ? ?
C113 .5424(7) .1365(9) .0284(11) .065(6) Uani ? ? 1.00000 ? ?
O113 .5400(6) .0971(6) -.0602(8) .094(5) Uani ? ? 1.00000 ? ?
C121 .3728(8) .0132(8) .2064(10) .062(6) Uani ? ? 1.00000 ? ?
O121 .3573(6) -.0573(6) .1970(8) .095(5) Uani ? ? 1.00000 ? ?
C122 .2848(7) .1248(7) .1795(10) .056(5) Uani ? ? 1.00000 ? ?
O122 .2217(6) .1278(6) .1659(8) .092(5) Uani ? ? 1.00000 ? ?
C123 .3775(7) .0770(8) .0457(11) .057(6) Uani ? ? 1.00000 ? ?
O123 .3541(5) .0376(6) -.0500(7) .084(4) Uani ? ? 1.00000 ? ?
C131 .5947(8) .2306(8) .4674(11) .071(7) Uani ? ? 1.00000 ? ?
O131 .6373(6) .2084(7) .5224(8) .104(6) Uani ? ? 1.00000 ? ?
C132 .6366(9) .3763(10) .4512(11) .081(7) Uani ? ? 1.00000 ? ?
O132 .7003(6) .4386(7) .4919(9) .118(6) Uani ? ? 1.00000 ? ?
C11 .4526(6) .2830(7) .0343(9) .044(5) Uani ? ? 1.00000 ? ?
C1111 .3830(7) .3097(7) .0124(9) .047(5) Uani ? ? 1.00000 ? ?
C1112 .3084(8) .2696(7) .0234(9) .056(6) Uani ? ? 1.00000 ? ?
C1113 .2456(8) .2987(10) .0080(11) .077(7) Uani ? ? 1.00000 ? ?
C1114 .2583(9) .3716(11) -.0178(13) .087(8) Uani ? ? 1.00000 ? ?
C1115 .3299(10) .4120(9) -.0298(11) .082(8) Uani ? ? 1.00000 ? ?
C1116 .3943(7) .3831(8) -.0159(10) .064(6) Uani ? ? 1.00000 ? ?
C1121 .4972(7) .2789(7) -.0471(10) .045(5) Uani ? ? 1.00000 ? ?
C1122 .5841(8) .3312(8) -.0100(10) .066(6) Uani ? ? 1.00000 ? ?
C1123 .6250(8) .3265(10) -.0863(13) .084(7) Uani ? ? 1.00000 ? ?
C1124 .5834(10) .2678(10) -.1972(12) .079(8) Uani ? ? 1.00000 ? ?
C1125 .4984(9) .2167(9) -.2375(10) .076(7) Uani ? ? 1.00000 ? ?
C1126 .4581(7) .2231(8) -.1608(11) .065(6) Uani ? ? 1.00000 ? ?
C12 .4738(6) .2605(6) .1230(9) .037(4) Uani ? ? 1.00000 ? ?
C13 .4442(6) .2573(7) .2133(9) .040(4) Uani ? ? 1.00000 ? ?
C14 .4593(6) .3387(7) .3042(8) .045(5) Uani ? ? 1.00000 ? ?
C141 .4878(7) .4248(7) .2910(9) .048(5) Uani ? ? 1.00000 ? ?
C142 .4341(8) .4664(8) .2879(10) .061(6) Uani ? ? 1.00000 ? ?
C143 .4552(9) .5436(9) .2707(10) .069(7) Uani ? ? 1.00000 ? ?
C144 .5285(10) .5815(8) .2600(11) .072(7) Uani ? ? 1.00000 ? ?
C145 .5840(8) .5413(9) .2614(10) .072(7) Uani ? ? 1.00000 ? ?
C146 .5648(7) .4637(8) .2799(10) .062(6) Uani ? ? 1.00000 ? ?
C15 .4461(7) .3439(7) .4067(9) .050(5) Uani ? ? 1.00000 ? ?
C16 .4220(6) .2739(7) .4419(8) .045(5) Uani ? ? 1.00000 ? ?
C17 .4098(6) .1862(7) .3819(9) .046(5) Uani ? ? 1.00000 ? ?
C171 .3825(7) .1235(7) .4354(9) .051(5) Uani ? ? 1.00000 ? ?
C172 .4241(8) .0719(8) .4532(10) .064(6) Uani ? ? 1.00000 ? ?
C173 .3970(8) .0149(9) .5018(11) .075(7) Uani ? ? 1.00000 ? ?
C174 .3283(9) .0068(9) .5327(11) .080(7) Uani ? ? 1.00000 ? ?
C175 .2849(8) .0576(10) .5136(12) .085(8) Uani ? ? 1.00000 ? ?
C176 .3136(7) .1165(8) .4668(10) .066(6) Uani ? ? 1.00000 ? ?
Ru21 .09827(5) .85083(6) .87043(8) .0419(4) Uani ? ? 1.00000 ? ?
Ru22 -.06321(5) .80063(6) .71920(7) .0403(4) Uani ? ? 1.00000 ? ?
Ru23 .05012(5) .75481(6) .63062(8) .0433(4) Uani ? ? 1.00000 ? ?
C211 .1409(8) .9624(9) .8552(11) .069(6) Uani ? ? 1.00000 ? ?
O211 .1656(6) 1.0301(6) .8572(9) .101(5) Uani ? ? 1.00000 ? ?
C212 .1993(8) .8365(8) .8965(10) .059(6) Uani ? ? 1.00000 ? ?
O212 .2609(5) .8300(6) .9124(8) .090(5) Uani ? ? 1.00000 ? ?
C213 .1206(8) .9075(8) 1.0283(12) .066(6) Uani ? ? 1.00000 ? ?
O213 .1360(6) .9429(6) 1.1242(8) .084(5) Uani ? ? 1.00000 ? ?
C221 -.0636(8) .9105(8) .7088(10) .061(6) Uani ? ? 1.00000 ? ?
O221 -.0646(7) .9732(7) .7035(9) .110(6) Uani ? ? 1.00000 ? ?
C222 -.1812(8) .7320(8) .6649(10) .057(6) Uani ? ? 1.00000 ? ?
O222 -.2510(5) .6855(7) .6333(9) .105(6) Uani ? ? 1.00000 ? ?
C223 -.0535(7) .8529(8) .8767(11) .062(6) Uani ? ? 1.00000 ? ?
O223 -.0603(5) .8814(7) .9635(7) .085(5) Uani ? ? 1.00000 ? ?
C231 .1099(8) .8565(9) .6180(11) .071(7) Uani ? ? 1.00000 ? ?
O231 .1517(6) .9173(7) .6065(9) .107(6) Uani ? ? 1.00000 ? ?
C232 .1405(7) .7259(8) .6161(10) .063(6) Uani ? ? 1.00000 ? ?
O232 .1960(6) .7117(7) .6028(8) .101(6) Uani ? ? 1.00000 ? ?
C21 .0025(6) .6934(7) .9392(9) .042(5) Uani ? ? 1.00000 ? ?
C2111 -.0752(7) .6088(7) .8997(10) .049(5) Uani ? ? 1.00000 ? ?
C2112 -.1497(7) .5878(8) .8148(10) .057(5) Uani ? ? 1.00000 ? ?
C2113 -.2172(7) .5068(9) .7739(10) .066(6) Uani ? ? 1.00000 ? ?
C2114 -.2101(8) .4467(9) .8194(12) .075(7) Uani ? ? 1.00000 ? ?
C2115 -.1378(9) .4680(8) .9059(12) .075(7) Uani ? ? 1.00000 ? ?
C2116 -.0730(7) .5483(8) .9466(10) .062(6) Uani ? ? 1.00000 ? ?
C2121 .0589(8) .7325(7) 1.0603(10) .056(6) Uani ? ? 1.00000 ? ?
C2122 .1445(9) .7466(8) 1.0888(12) .075(7) Uani ? ? 1.00000 ? ?
C2123 .1950(11) .7831(11) 1.2039(17) .109(9) Uani ? ? 1.00000 ? ?
C2124 .1654(15) .8051(12) 1.2866(16) .126(11) Uani ? ? 1.00000 ? ?
C2125 .0823(14) .7914(11) 1.2607(14) .111(9) Uani ? ? 1.00000 ? ?
C2126 .0315(9) .7542(9) 1.1482(13) .078(7) Uani ? ? 1.00000 ? ?
C22 .0180(6) .7285(6) .8635(9) .038(5) Uani ? ? 1.00000 ? ?
C23 -.0228(6) .7082(7) .7477(9) .041(5) Uani ? ? 1.00000 ? ?
C24 -.0239(6) .6336(7) .6610(10) .046(5) Uani ? ? 1.00000 ? ?
C241 .0031(8) .5674(8) .6939(10) .052(5) Uani ? ? 1.00000 ? ?
C242 -.0585(8) .4825(8) .6576(10) .061(6) Uani ? ? 1.00000 ? ?
C243 -.0371(10) .4243(9) .6926(12) .078(7) Uani ? ? 1.00000 ? ?
C244 .0426(11) .4450(9) .7603(12) .072(7) Uani ? ? 1.00000 ? ?
C245 .1058(8) .5295(10) .7925(11) .072(7) Uani ? ? 1.00000 ? ?
C246 .0853(8) .5903(7) .7598(10) .060(6) Uani ? ? 1.00000 ? ?
C25 -.0519(7) .6125(8) .5420(10) .053(6) Uani ? ? 1.00000 ? ?
C26 -.0784(7) .6622(8) .4896(10) .060(6) Uani ? ? 1.00000 ? ?
C27 -.0764(6) .7475(8) .5479(9) .052(5) Uani ? ? 1.00000 ? ?
C271 -.1073(8) .7834(8) .4666(10) .057(6) Uani ? ? 1.00000 ? ?
C272 -.0585(10) .8560(13) .4550(15) .121(11) Uani ? ? 1.00000 ? ?
C273 -.0939(13) .8828(14) .374(2) .140(13) Uani ? ? 1.00000 ? ?
C274 -.1744(13) .8420(13) .3085(13) .102(10) Uani ? ? 1.00000 ? ?
C275 -.2235(10) .7721(12) .3214(14) .117(10) Uani ? ? 1.00000 ? ?
C276 -.1915(9) .7431(9) .3998(13) .094(8) Uani ? ? 1.00000 ? ?
H1112 .29911 .21742 .04195 .07000 Uiso ? ? 1.00000 ? ?
H1113 .19207 .26824 .01499 .08600 Uiso ? ? 1.00000 ? ?
H1114 .21568 .39466 -.02530 .10300 Uiso ? ? 1.00000 ? ?
H1115 .34010 .46462 -.04719 .09700 Uiso ? ? 1.00000 ? ?
H1116 .44669 .41244 -.02633 .07500 Uiso ? ? 1.00000 ? ?
H1122 .61640 .37056 .07156 .07500 Uiso ? ? 1.00000 ? ?
H1123 .68442 .36711 -.06079 .09200 Uiso ? ? 1.00000 ? ?
H1124 .61605 .26356 -.24695 .09100 Uiso ? ? 1.00000 ? ?
H1125 .46845 .17671 -.31910 .08900 Uiso ? ? 1.00000 ? ?
H1126 .39750 .18661 -.18904 .07900 Uiso ? ? 1.00000 ? ?
H142 .38101 .44076 .29802 .07400 Uiso ? ? 1.00000 ? ?
H143 .41606 .57272 .26831 .08000 Uiso ? ? 1.00000 ? ?
H144 .54411 .63687 .25120 .08400 Uiso ? ? 1.00000 ? ?
H145 .63667 .56680 .24925 .08300 Uiso ? ? 1.00000 ? ?
H146 .60547 .43719 .28683 .07500 Uiso ? ? 1.00000 ? ?
H15 .45446 .40281 .45976 .06000 Uiso ? ? 1.00000 ? ?
H16 .42199 .29623 .52463 .05100 Uiso ? ? 1.00000 ? ?
H172 .47246 .07531 .42860 .07200 Uiso ? ? 1.00000 ? ?
H173 .42734 -.02143 .51481 .09000 Uiso ? ? 1.00000 ? ?
H174 .31114 -.03415 .56901 .09700 Uiso ? ? 1.00000 ? ?
H175 .23346 .05027 .53160 .10100 Uiso ? ? 1.00000 ? ?
H176 .28409 .15358 .45214 .08000 Uiso ? ? 1.00000 ? ?
H2112 -.15463 .63096 .78266 .07100 Uiso ? ? 1.00000 ? ?
H2113 -.27034 .49179 .71454 .07500 Uiso ? ? 1.00000 ? ?
H2114 -.25702 .38894 .78869 .08300 Uiso ? ? 1.00000 ? ?
H2115 -.13421 .42376 .93526 .08500 Uiso ? ? 1.00000 ? ?
H2116 -.02203 .56524 1.01304 .07800 Uiso ? ? 1.00000 ? ?
H2122 .16684 .73107 1.02662 .09000 Uiso ? ? 1.00000 ? ?
H2123 .25416 .78935 1.21998 .13800 Uiso ? ? 1.00000 ? ?
H2124 .20809 .83267 1.36595 .16700 Uiso ? ? 1.00000 ? ?
H2125 .06565 .81006 1.32483 .13000 Uiso ? ? 1.00000 ? ?
H2126 -.02846 .74105 1.13106 .08900 Uiso ? ? 1.00000 ? ?
H242 -.11579 .46518 .60704 .07200 Uiso ? ? 1.00000 ? ?
H243 -.08001 .36599 .66826 .09300 Uiso ? ? 1.00000 ? ?
H244 .05506 .40222 .78511 .08400 Uiso ? ? 1.00000 ? ?
H245 .16478 .54509 .83789 .08100 Uiso ? ? 1.00000 ? ?
H246 .12929 .65106 .78525 .06800 Uiso ? ? 1.00000 ? ?
H25 -.05289 .55658 .49077 .06700 Uiso ? ? 1.00000 ? ?
H26 -.08988 .63751 .41491 .06800 Uiso ? ? 1.00000 ? ?
H272 .00255 .89123 .50739 .14000 Uiso ? ? 1.00000 ? ?
H273 -.06009 .93601 .36465 .16200 Uiso ? ? 1.00000 ? ?
H274 -.20207 .85775 .24944 .12400 Uiso ? ? 1.00000 ? ?
H275 -.28523 .73993 .27429 .13000 Uiso ? ? 1.00000 ? ?
H276 -.23001 .69176 .40826 .10400 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 ? 0 156 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 32 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 12 -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
? ? ?
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
Ru12 Ru11 Ru13 . . . 59.70(4) ?
Ru12 Ru11 C111 . . . 92.7(4) ?
Ru12 Ru11 C112 . . . 152.2(4) ?
Ru12 Ru11 C113 . . . 113.3(4) ?
Ru12 Ru11 C12 . . . 71.7(3) ?
Ru12 Ru11 C13 . . . 45.4(3) ?
Ru13 Ru11 C111 . . . 86.1(4) ?
Ru13 Ru11 C112 . . . 94.9(4) ?
Ru13 Ru11 C113 . . . 173.0(3) ?
Ru13 Ru11 C12 . . . 83.6(3) ?
Ru13 Ru11 C13 . . . 52.6(2) ?
C111 Ru11 C112 . . . 97.0(6) ?
C111 Ru11 C113 . . . 94.8(7) ?
C111 Ru11 C12 . . . 164.1(6) ?
C111 Ru11 C13 . . . 130.3(6) ?
C112 Ru11 C113 . . . 91.8(5) ?
C112 Ru11 C12 . . . 95.9(6) ?
C112 Ru11 C13 . . . 111.3(5) ?
C113 Ru11 C12 . . . 94.0(6) ?
C113 Ru11 C13 . . . 123.0(5) ?
C12 Ru11 C13 . . . 35.0(4) ?
Ru11 Ru12 Ru13 . . . 60.72(4) ?
Ru11 Ru12 C121 . . . 108.8(4) ?
Ru11 Ru12 C122 . . . 147.0(4) ?
Ru11 Ru12 C123 . . . 70.3(3) ?
Ru11 Ru12 C13 . . . 59.0(3) ?
Ru11 Ru12 C17 . . . 111.7(3) ?
Ru13 Ru12 C121 . . . 117.0(3) ?
Ru13 Ru12 C122 . . . 121.8(3) ?
Ru13 Ru12 C123 . . . 130.1(3) ?
Ru13 Ru12 C13 . . . 55.9(3) ?
Ru13 Ru12 C17 . . . 52.1(3) ?
C121 Ru12 C122 . . . 98.7(6) ?
C121 Ru12 C123 . . . 86.0(6) ?
C121 Ru12 C13 . . . 167.4(5) ?
C121 Ru12 C17 . . . 92.0(5) ?
C122 Ru12 C123 . . . 94.3(5) ?
C122 Ru12 C13 . . . 93.9(5) ?
C122 Ru12 C17 . . . 84.6(5) ?
C123 Ru12 C13 . . . 91.8(5) ?
C123 Ru12 C17 . . . 177.6(5) ?
C13 Ru12 C17 . . . 90.4(5) ?
Ru11 Ru13 Ru12 . . . 59.58(4) ?
Ru11 Ru13 C131 . . . 96.4(5) ?
Ru11 Ru13 C132 . . . 95.8(5) ?
Ru11 Ru13 C13 . . . 56.0(3) ?
Ru11 Ru13 C14 . . . 86.9(3) ?
Ru11 Ru13 C15 . . . 121.1(3) ?
Ru11 Ru13 C16 . . . 132.3(2) ?
Ru11 Ru13 C17 . . . 106.4(3) ?
Ru12 Ru13 C131 . . . 107.1(3) ?
Ru12 Ru13 C132 . . . 152.9(5) ?
Ru12 Ru13 C13 . . . 45.9(3) ?
Ru12 Ru13 C14 . . . 75.0(2) ?
Ru12 Ru13 C15 . . . 86.1(2) ?
Ru12 Ru13 C16 . . . 75.0(2) ?
Ru12 Ru13 C17 . . . 47.8(3) ?
C131 Ru13 C132 . . . 85.3(7) ?
C131 Ru13 C13 . . . 147.1(5) ?
C131 Ru13 C14 . . . 176.7(5) ?
C131 Ru13 C15 . . . 141.2(6) ?
C131 Ru13 C16 . . . 110.9(6) ?
C131 Ru13 C17 . . . 94.0(6) ?
C132 Ru13 C13 . . . 112.5(6) ?
C132 Ru13 C14 . . . 93.8(6) ?
C132 Ru13 C15 . . . 99.3(6) ?
C132 Ru13 C16 . . . 123.8(6) ?
C132 Ru13 C17 . . . 157.7(6) ?
C13 Ru13 C14 . . . 36.0(4) ?
C13 Ru13 C15 . . . 65.6(4) ?
C13 Ru13 C16 . . . 82.8(4) ?
C13 Ru13 C17 . . . 79.5(4) ?
C14 Ru13 C15 . . . 35.8(4) ?
C14 Ru13 C16 . . . 67.0(5) ?
C14 Ru13 C17 . . . 85.5(4) ?
C15 Ru13 C16 . . . 36.3(5) ?
C15 Ru13 C17 . . . 67.6(4) ?
C16 Ru13 C17 . . . 36.3(4) ?
Ru11 C111 O111 . . . 174.1(13) ?
Ru11 C112 O112 . . . 177.7(14) ?
Ru11 C113 O113 . . . 177.4(16) ?
Ru12 C121 O121 . . . 175.1(11) ?
Ru12 C122 O122 . . . 174.4(10) ?
Ru12 C123 O123 . . . 168.6(11) ?
Ru13 C131 O131 . . . 174.6(9) ?
Ru13 C132 O132 . . . 178.1(14) ?
C1111 C11 C1121 . . . 117.1(11) ?
C1111 C11 C12 . . . 121.7(12) ?
C1121 C11 C12 . . . 121.1(12) ?
C11 C1111 C1112 . . . 123.3(12) ?
C11 C1111 C1116 . . . 119.1(11) ?
C1112 C1111 C1116 . . . 117.5(13) ?
C1111 C1112 C1113 . . . 122.2(14) ?
C1111 C1112 H1112 . . . 118.5 ?
C1113 C1112 H1112 . . . 119.2 ?
C1112 C1113 C1114 . . . 119.5(14) ?
C1112 C1113 H1113 . . . 120.9 ?
C1114 C1113 H1113 . . . 119.6 ?
C1113 C1114 C1115 . . . 120.0(18) ?
C1113 C1114 H1114 . . . 120.5 ?
C1115 C1114 H1114 . . . 119 ?
C1114 C1115 C1116 . . . 121.6(17) ?
C1114 C1115 H1115 . . . 121 ?
C1116 C1115 H1115 . . . 117.6 ?
C1111 C1116 C1115 . . . 119.2(13) ?
C1111 C1116 H1116 . . . 119.4 ?
C1115 C1116 H1116 . . . 121.3 ?
C11 C1121 C1122 . . . 121.2(9) ?
C11 C1121 C1126 . . . 122.9(10) ?
C1122 C1121 C1126 . . . 115.9(13) ?
C1121 C1122 C1123 . . . 120.7(10) ?
C1121 C1122 H1122 . . . 119.8 ?
C1123 C1122 H1122 . . . 119.5 ?
C1122 C1123 C1124 . . . 120.6(12) ?
C1122 C1123 H1123 . . . 119.8 ?
C1124 C1123 H1123 . . . 119.6 ?
C1123 C1124 C1125 . . . 120.6(16) ?
C1123 C1124 H1124 . . . 117.7 ?
C1125 C1124 H1124 . . . 121.8 ?
C1124 C1125 C1126 . . . 118.1(11) ?
C1124 C1125 H1125 . . . 119.6 ?
C1126 C1125 H1125 . . . 122.3 ?
C1121 C1126 C1125 . . . 124.0(11) ?
C1121 C1126 H1126 . . . 117.6 ?
C1125 C1126 H1126 . . . 118.4 ?
Ru11 C12 C11 . . . 138.0(9) ?
Ru11 C12 C13 . . . 86.8(8) ?
C11 C12 C13 . . . 134.6(11) ?
Ru11 C13 Ru12 . . . 75.7(4) ?
Ru11 C13 Ru13 . . . 71.4(3) ?
Ru11 C13 C12 . . . 58.2(6) ?
Ru11 C13 C14 . . . 128.0(6) ?
Ru12 C13 Ru13 . . . 78.2(4) ?
Ru12 C13 C12 . . . 113.4(7) ?
Ru12 C13 C14 . . . 126.3(9) ?
Ru13 C13 C12 . . . 121.1(7) ?
Ru13 C13 C14 . . . 69.5(6) ?
C12 C13 C14 . . . 119.9(10) ?
Ru13 C14 C13 . . . 74.5(7) ?
Ru13 C14 C141 . . . 131.2(7) ?
Ru13 C14 C15 . . . 71.0(8) ?
C13 C14 C141 . . . 120.3(11) ?
C13 C14 C15 . . . 124.1(11) ?
C141 C14 C15 . . . 115.5(10) ?
C14 C141 C142 . . . 118.0(11) ?
C14 C141 C146 . . . 123.3(13) ?
C142 C141 C146 . . . 118.7(12) ?
C141 C142 C143 . . . 120.6(13) ?
C141 C142 H142 . . . 119.3 ?
C143 C142 H142 . . . 120.1 ?
C142 C143 C144 . . . 121.3(16) ?
C142 C143 H143 . . . 119.9 ?
C144 C143 H143 . . . 118.8 ?
C143 C144 C145 . . . 119.9(14) ?
C143 C144 H144 . . . 121.2 ?
C145 C144 H144 . . . 118.9 ?
C144 C145 C146 . . . 120.0(13) ?
C144 C145 H145 . . . 120.6 ?
C146 C145 H145 . . . 119.4 ?
C141 C146 C145 . . . 119.4(14) ?
C141 C146 H146 . . . 119.9 ?
C145 C146 H146 . . . 120.8 ?
Ru13 C15 C14 . . . 73.2(8) ?
Ru13 C15 C16 . . . 71.7(8) ?
Ru13 C15 H15 . . . 132.5 ?
C14 C15 C16 . . . 126.9(10) ?
C14 C15 H15 . . . 116.4 ?
C16 C15 H15 . . . 116.6 ?
Ru13 C16 C15 . . . 72.1(7) ?
Ru13 C16 C17 . . . 70.8(7) ?
Ru13 C16 H16 . . . 127.1 ?
C15 C16 C17 . . . 126.0(11) ?
C15 C16 H16 . . . 111.8 ?
C17 C16 H16 . . . 121.8 ?
Ru12 C17 Ru13 . . . 80.1(4) ?
Ru12 C17 C16 . . . 123.8(10) ?
Ru12 C17 C171 . . . 117.9(7) ?
Ru13 C17 C16 . . . 72.9(6) ?
Ru13 C17 C171 . . . 135.0(8) ?
C16 C17 C171 . . . 116.0(11) ?
C17 C171 C172 . . . 121.7(12) ?
C17 C171 C176 . . . 119.0(13) ?
C172 C171 C176 . . . 119.3(13) ?
C171 C172 C173 . . . 120.0(14) ?
C171 C172 H172 . . . 119.6 ?
C173 C172 H172 . . . 120.4 ?
C172 C173 C174 . . . 121.3(16) ?
C172 C173 H173 . . . 119.6 ?
C174 C173 H173 . . . 119.1 ?
C173 C174 C175 . . . 119.2(16) ?
C173 C174 H174 . . . 119.1 ?
C175 C174 H174 . . . 121.7 ?
C174 C175 C176 . . . 119.3(15) ?
C174 C175 H175 . . . 120.3 ?
C176 C175 H175 . . . 120.4 ?
C171 C176 C175 . . . 120.8(15) ?
C171 C176 H176 . . . 117.9 ?
C175 C176 H176 . . . 121.3 ?
Ru22 Ru21 Ru23 . . . 59.18(4) ?
Ru22 Ru21 C211 . . . 91.5(4) ?
Ru22 Ru21 C212 . . . 148.1(3) ?
Ru22 Ru21 C213 . . . 117.0(4) ?
Ru22 Ru21 C22 . . . 72.4(3) ?
Ru22 Ru21 C23 . . . 46.0(3) ?
Ru23 Ru21 C211 . . . 90.4(4) ?
Ru23 Ru21 C212 . . . 89.9(4) ?
Ru23 Ru21 C213 . . . 174.8(4) ?
Ru23 Ru21 C22 . . . 84.7(3) ?
Ru23 Ru21 C23 . . . 53.5(3) ?
C211 Ru21 C212 . . . 96.9(6) ?
C211 Ru21 C213 . . . 93.3(6) ?
C211 Ru21 C22 . . . 163.5(5) ?
C211 Ru21 C23 . . . 132.8(5) ?
C212 Ru21 C213 . . . 93.3(6) ?
C212 Ru21 C22 . . . 98.9(5) ?
C212 Ru21 C23 . . . 110.6(4) ?
C213 Ru21 C22 . . . 90.7(5) ?
C213 Ru21 C23 . . . 121.4(5) ?
C22 Ru21 C23 . . . 34.9(4) ?
Ru21 Ru22 Ru23 . . . 61.43(4) ?
Ru21 Ru22 C221 . . . 105.2(3) ?
Ru21 Ru22 C222 . . . 149.1(5) ?
Ru21 Ru22 C223 . . . 68.9(4) ?
Ru21 Ru22 C23 . . . 58.2(2) ?
Ru21 Ru22 C27 . . . 112.9(3) ?
Ru23 Ru22 C221 . . . 110.7(4) ?
Ru23 Ru22 C222 . . . 126.5(4) ?
Ru23 Ru22 C223 . . . 129.9(4) ?
Ru23 Ru22 C23 . . . 57.3(4) ?
Ru23 Ru22 C27 . . . 52.1(3) ?
C221 Ru22 C222 . . . 99.0(6) ?
C221 Ru22 C223 . . . 87.2(6) ?
C221 Ru22 C23 . . . 162.1(4) ?
C221 Ru22 C27 . . . 90.7(6) ?
C222 Ru22 C223 . . . 93.8(5) ?
C222 Ru22 C23 . . . 98.9(6) ?
C222 Ru22 C27 . . . 85.4(5) ?
C223 Ru22 C23 . . . 91.9(6) ?
C223 Ru22 C27 . . . 177.6(6) ?
C23 Ru22 C27 . . . 90.5(5) ?
Ru21 Ru23 Ru22 . . . 59.40(4) ?
Ru21 Ru23 C231 . . . 90.9(4) ?
Ru21 Ru23 C232 . . . 104.6(3) ?
Ru21 Ru23 C23 . . . 54.70(19) ?
Ru21 Ru23 C24 . . . 84.7(3) ?
Ru21 Ru23 C25 . . . 119.3(3) ?
Ru21 Ru23 C26 . . . 131.6(4) ?
Ru21 Ru23 C27 . . . 106.5(3) ?
Ru22 Ru23 C231 . . . 101.8(5) ?
Ru22 Ru23 C232 . . . 162.4(4) ?
Ru22 Ru23 C23 . . . 46.3(3) ?
Ru22 Ru23 C24 . . . 75.1(3) ?
Ru22 Ru23 C25 . . . 86.8(4) ?
Ru22 Ru23 C26 . . . 75.7(4) ?
Ru22 Ru23 C27 . . . 47.6(3) ?
C231 Ru23 C232 . . . 84.8(7) ?
C231 Ru23 C23 . . . 140.3(5) ?
C231 Ru23 C24 . . . 175.5(5) ?
C231 Ru23 C25 . . . 148.1(5) ?
C231 Ru23 C26 . . . 116.5(6) ?
C231 Ru23 C27 . . . 95.3(6) ?
C232 Ru23 C23 . . . 119.8(6) ?
C232 Ru23 C24 . . . 97.3(5) ?
C232 Ru23 C25 . . . 96.3(5) ?
C232 Ru23 C26 . . . 116.3(5) ?
C232 Ru23 C27 . . . 149.0(5) ?
C23 Ru23 C24 . . . 35.3(4) ?
C23 Ru23 C25 . . . 65.3(4) ?
C23 Ru23 C26 . . . 82.0(4) ?
C23 Ru23 C27 . . . 78.9(4) ?
C24 Ru23 C25 . . . 35.8(4) ?
C24 Ru23 C26 . . . 66.2(5) ?
C24 Ru23 C27 . . . 85.1(5) ?
C25 Ru23 C26 . . . 35.6(5) ?
C25 Ru23 C27 . . . 67.9(5) ?
C26 Ru23 C27 . . . 37.2(5) ?
Ru21 C211 O211 . . . 173.1(13) ?
Ru21 C212 O212 . . . 178.3(12) ?
Ru21 C213 O213 . . . 178.4(11) ?
Ru22 C221 O221 . . . 179.2(14) ?
Ru22 C222 O222 . . . 174.7(15) ?
Ru22 C223 O223 . . . 169.7(11) ?
Ru23 C231 O231 . . . 174.2(15) ?
Ru23 C232 O232 . . . 175.2(14) ?
C2111 C21 C2121 . . . 116.7(11) ?
C2111 C21 C22 . . . 119.7(9) ?
C2121 C21 C22 . . . 123.6(9) ?
C21 C2111 C2112 . . . 122.1(12) ?
C21 C2111 C2116 . . . 120.1(10) ?
C2112 C2111 C2116 . . . 117.9(10) ?
C2111 C2112 C2113 . . . 120.6(14) ?
C2111 C2112 H2112 . . . 120.0 ?
C2113 C2112 H2112 . . . 119.4 ?
C2112 C2113 C2114 . . . 119.2(11) ?
C2112 C2113 H2113 . . . 121.0 ?
C2114 C2113 H2113 . . . 119.8 ?
C2113 C2114 C2115 . . . 120.7(11) ?
C2113 C2114 H2114 . . . 119.1 ?
C2115 C2114 H2114 . . . 120.2 ?
C2114 C2115 C2116 . . . 119.3(16) ?
C2114 C2115 H2115 . . . 118.8 ?
C2116 C2115 H2115 . . . 121.8 ?
C2111 C2116 C2115 . . . 122.2(12) ?
C2111 C2116 H2116 . . . 118.7 ?
C2115 C2116 H2116 . . . 119.1 ?
C21 C2121 C2122 . . . 120.3(13) ?
C21 C2121 C2126 . . . 122.4(13) ?
C2122 C2121 C2126 . . . 117.3(12) ?
C2121 C2122 C2123 . . . 118.2(16) ?
C2121 C2122 H2122 . . . 119.7 ?
C2123 C2122 H2122 . . . 122.1 ?
C2122 C2123 C2124 . . . 122.0(19) ?
C2122 C2123 H2123 . . . 116 ?
C2124 C2123 H2123 . . . 122 ?
C2123 C2124 C2125 . . . 120.7(17) ?
C2123 C2124 H2124 . . . 115 ?
C2125 C2124 H2124 . . . 124 ?
C2124 C2125 C2126 . . . 118(2) ?
C2124 C2125 H2125 . . . 116.1 ?
C2126 C2125 H2125 . . . 126 ?
C2121 C2126 C2125 . . . 123.7(17) ?
C2121 C2126 H2126 . . . 119.2 ?
C2125 C2126 H2126 . . . 117.0 ?
Ru21 C22 C21 . . . 137.2(6) ?
Ru21 C22 C23 . . . 85.2(7) ?
C21 C22 C23 . . . 136.5(8) ?
Ru21 C23 Ru22 . . . 75.8(3) ?
Ru21 C23 Ru23 . . . 71.8(3) ?
Ru21 C23 C22 . . . 59.9(5) ?
Ru21 C23 C24 . . . 126.8(8) ?
Ru22 C23 Ru23 . . . 76.5(4) ?
Ru22 C23 C22 . . . 115.0(8) ?
Ru22 C23 C24 . . . 125.7(9) ?
Ru23 C23 C22 . . . 123.4(7) ?
Ru23 C23 C24 . . . 69.0(7) ?
C22 C23 C24 . . . 118.9(12) ?
Ru23 C24 C23 . . . 75.7(7) ?
Ru23 C24 C241 . . . 131.1(8) ?
Ru23 C24 C25 . . . 70.7(7) ?
C23 C24 C241 . . . 120.0(11) ?
C23 C24 C25 . . . 125.2(13) ?
C241 C24 C25 . . . 114.8(11) ?
C24 C241 C242 . . . 117.7(11) ?
C24 C241 C246 . . . 122.2(10) ?
C242 C241 C246 . . . 120.1(14) ?
C241 C242 C243 . . . 118.7(12) ?
C241 C242 H242 . . . 120.1 ?
C243 C242 H242 . . . 121.2 ?
C242 C243 C244 . . . 123.0(13) ?
C242 C243 H243 . . . 118.4 ?
C244 C243 H243 . . . 118.6 ?
C243 C244 C245 . . . 118.3(17) ?
C243 C244 H244 . . . 120.6 ?
C245 C244 H244 . . . 121.2 ?
C244 C245 C246 . . . 119.7(13) ?
C244 C245 H245 . . . 119.9 ?
C246 C245 H245 . . . 120.4 ?
C241 C246 C245 . . . 120.1(11) ?
C241 C246 H246 . . . 119.8 ?
C245 C246 H246 . . . 120.0 ?
Ru23 C25 C24 . . . 73.5(6) ?
Ru23 C25 C26 . . . 71.9(6) ?
Ru23 C25 H25 . . . 131.5 ?
C24 C25 C26 . . . 126.4(12) ?
C24 C25 H25 . . . 116.8 ?
C26 C25 H25 . . . 116.8 ?
Ru23 C26 C25 . . . 72.5(6) ?
Ru23 C26 C27 . . . 69.6(5) ?
Ru23 C26 H26 . . . 127.4 ?
C25 C26 C27 . . . 125.7(11) ?
C25 C26 H26 . . . 110.0 ?
C27 C26 H26 . . . 123.7 ?
Ru22 C27 Ru23 . . . 80.3(4) ?
Ru22 C27 C26 . . . 124.4(10) ?
Ru22 C27 C271 . . . 121.7(10) ?
Ru23 C27 C26 . . . 73.2(7) ?
Ru23 C27 C271 . . . 132.8(9) ?
C26 C27 C271 . . . 112.0(10) ?
C27 C271 C272 . . . 125.0(12) ?
C27 C271 C276 . . . 118.4(13) ?
C272 C271 C276 . . . 116.5(16) ?
C271 C272 C273 . . . 120.2(14) ?
C271 C272 H272 . . . 119 ?
C273 C272 H272 . . . 120 ?
C272 C273 C274 . . . 122(2) ?
C272 C273 H273 . . . 121.9 ?
C274 C273 H273 . . . 116 ?
C273 C274 C275 . . . 118(2) ?
C273 C274 H274 . . . 125 ?
C275 C274 H274 . . . 116.6 ?
C274 C275 C276 . . . 121.7(15) ?
C274 C275 H275 . . . 120 ?
C276 C275 H275 . . . 117.8 ?
C271 C276 C275 . . . 121.1(15) ?
C271 C276 H276 . . . 119.3 ?
C275 C276 H276 . . . 119.6 ?
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
Ru11 Ru12 . . 2.7986(15) ?
Ru11 Ru13 . . 2.8308(17) ?
Ru11 C111 . . 1.975(17) ?
Ru11 C112 . . 1.884(12) ?
Ru11 C113 . . 1.884(14) ?
Ru11 C12 . . 2.107(12) ?
Ru11 C13 . . 2.475(12) ?
Ru12 Ru13 . . 2.8021(11) ?
Ru12 C121 . . 1.977(15) ?
Ru12 C122 . . 1.884(14) ?
Ru12 C123 . . 1.960(13) ?
Ru12 C13 . . 2.055(12) ?
Ru12 C17 . . 2.106(11) ?
Ru13 C131 . . 1.837(17) ?
Ru13 C132 . . 1.861(13) ?
Ru13 C13 . . 2.371(11) ?
Ru13 C14 . . 2.304(13) ?
Ru13 C15 . . 2.276(14) ?
Ru13 C16 . . 2.272(13) ?
Ru13 C17 . . 2.244(11) ?
C111 O111 . . 1.13(2) ?
C112 O112 . . 1.127(15) ?
C113 O113 . . 1.143(17) ?
C121 O121 . . 1.133(18) ?
C122 O122 . . 1.129(18) ?
C123 O123 . . 1.130(15) ?
C131 O131 . . 1.17(2) ?
C132 O132 . . 1.158(15) ?
C11 C1111 . . 1.469(19) ?
C11 C1121 . . 1.48(2) ?
C11 C12 . . 1.358(18) ?
C1111 C1112 . . 1.365(18) ?
C1111 C1116 . . 1.41(2) ?
C1112 C1113 . . 1.38(2) ?
C1112 H1112 . . .990 ?
C1113 C1114 . . 1.38(3) ?
C1113 H1113 . . .981 ?
C1114 C1115 . . 1.33(2) ?
C1114 H1114 . . .97 ?
C1115 C1116 . . 1.40(3) ?
C1115 H1115 . . .986 ?
C1116 H1116 . . .982 ?
C1121 C1122 . . 1.403(16) ?
C1121 C1126 . . 1.366(15) ?
C1122 C1123 . . 1.38(2) ?
C1122 H1122 . . .983 ?
C1123 C1124 . . 1.352(18) ?
C1123 H1123 . . .979 ?
C1124 C1125 . . 1.37(2) ?
C1124 H1124 . . .979 ?
C1125 C1126 . . 1.37(2) ?
C1125 H1125 . . .982 ?
C1126 H1126 . . .976 ?
C12 C13 . . 1.421(17) ?
C13 C14 . . 1.446(15) ?
C14 C141 . . 1.505(18) ?
C14 C15 . . 1.407(17) ?
C141 C142 . . 1.38(2) ?
C141 C146 . . 1.400(18) ?
C142 C143 . . 1.38(2) ?
C142 H142 . . .976 ?
C143 C144 . . 1.33(2) ?
C143 H143 . . .992 ?
C144 C145 . . 1.39(2) ?
C144 H144 . . .969 ?
C145 C146 . . 1.40(2) ?
C145 H145 . . .983 ?
C146 H146 . . .985 ?
C15 C16 . . 1.415(19) ?
C15 H15 . . .991 ?
C16 C17 . . 1.408(17) ?
C16 H16 . . 1.039 ?
C17 C171 . . 1.494(19) ?
C171 C172 . . 1.38(2) ?
C171 C176 . . 1.38(2) ?
C172 C173 . . 1.37(2) ?
C172 H172 . . .988 ?
C173 C174 . . 1.37(2) ?
C173 H173 . . .989 ?
C174 C175 . . 1.40(3) ?
C174 H174 . . .987 ?
C175 C176 . . 1.38(2) ?
C175 H175 . . .987 ?
C176 H176 . . .995 ?
Ru21 Ru22 . . 2.7891(14) ?
Ru21 Ru23 . . 2.8458(16) ?
Ru21 C211 . . 1.945(16) ?
Ru21 C212 . . 1.880(15) ?
Ru21 C213 . . 1.888(15) ?
Ru21 C22 . . 2.122(11) ?
Ru21 C23 . . 2.445(8) ?
Ru22 Ru23 . . 2.7827(16) ?
Ru22 C221 . . 1.969(16) ?
Ru22 C222 . . 1.895(12) ?
Ru22 C223 . . 1.935(13) ?
Ru22 C23 . . 2.068(13) ?
Ru22 C27 . . 2.084(12) ?
Ru23 C231 . . 1.840(16) ?
Ru23 C232 . . 1.883(15) ?
Ru23 C23 . . 2.408(13) ?
Ru23 C24 . . 2.320(13) ?
Ru23 C25 . . 2.283(10) ?
Ru23 C26 . . 2.275(9) ?
Ru23 C27 . . 2.226(12) ?
C211 O211 . . 1.113(19) ?
C212 O212 . . 1.129(18) ?
C213 O213 . . 1.141(17) ?
C221 O221 . . 1.13(2) ?
C222 O222 . . 1.142(15) ?
C223 O223 . . 1.152(17) ?
C231 O231 . . 1.16(2) ?
C232 O232 . . 1.14(2) ?
C21 C2111 . . 1.508(13) ?
C21 C2121 . . 1.475(15) ?
C21 C22 . . 1.360(19) ?
C2111 C2112 . . 1.384(16) ?
C2111 C2116 . . 1.39(2) ?
C2112 C2113 . . 1.376(16) ?
C2112 H2112 . . .990 ?
C2113 C2114 . . 1.39(2) ?
C2113 H2113 . . .979 ?
C2114 C2115 . . 1.37(2) ?
C2114 H2114 . . .970 ?
C2115 C2116 . . 1.348(16) ?
C2115 H2115 . . .978 ?
C2116 H2116 . . .994 ?
C2121 C2122 . . 1.41(2) ?
C2121 C2126 . . 1.36(2) ?
C2122 C2123 . . 1.39(2) ?
C2122 H2122 . . .997 ?
C2123 C2124 . . 1.33(3) ?
C2123 H2123 . . 1.00 ?
C2124 C2125 . . 1.38(4) ?
C2124 H2124 . . .998 ?
C2125 C2126 . . 1.36(2) ?
C2125 H2125 . . .96 ?
C2126 H2126 . . .982(15) ?
C22 C23 . . 1.405(16) ?
C23 C24 . . 1.438(16) ?
C24 C241 . . 1.53(2) ?
C24 C25 . . 1.417(17) ?
C241 C242 . . 1.386(16) ?
C241 C246 . . 1.381(18) ?
C242 C243 . . 1.36(2) ?
C242 H242 . . .977 ?
C243 C244 . . 1.36(2) ?
C243 H243 . . .958 ?
C244 C245 . . 1.40(2) ?
C244 H244 . . .971 ?
C245 C246 . . 1.38(2) ?
C245 H245 . . .989 ?
C246 H246 . . .993 ?
C25 C26 . . 1.39(2) ?
C25 H25 . . .995 ?
C26 C27 . . 1.436(19) ?
C26 H26 . . .886 ?
C27 C271 . . 1.49(2) ?
C271 C272 . . 1.37(3) ?
C271 C276 . . 1.371(18) ?
C272 C273 . . 1.40(4) ?
C272 H272 . . 1.007 ?
C273 C274 . . 1.32(3) ?
C273 H273 . . 1.00 ?
C274 C275 . . 1.34(3) ?
C274 H274 . . .98 ?
C275 C276 . . 1.38(3) ?
C275 H275 . . .999 ?
C276 H276 . . .999 ?
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
? ? ? ? ? ? ? ? ? ?
