#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008896.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_7008896
loop_
_publ_author_name
'Bruce, Michael I.'
'Skelton, Brian W.'
'White, Allan H.'
'Zaitseva, Natasha N.'
_publ_section_title
;
 Preparation and structural characterisation of some ruthenium cluster
 carbonyls containing allenylidene ligands †
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              881
_journal_paper_doi               10.1039/a906379j
_journal_year                    2000
_chemical_formula_sum            'C24 H12 O9 Ru3'
_chemical_formula_weight         747.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.19(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.477(3)
_cell_length_b                   12.434(3)
_cell_length_c                   20.465(9)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      13.2
_cell_volume                     2572.9(15)
_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       '\2Q-ω scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12339
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAL absorb                
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.93
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.806
_refine_diff_density_min         -.989
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       217(76)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.363
_refine_ls_goodness_of_fit_obs   1.499
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .065
_refine_ls_R_factor_obs          .04
_refine_ls_shift/esd_max         .07
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .041
_refine_ls_wR_factor_obs         .037
_reflns_d_resolution_high        .77
_reflns_d_resolution_low         10.522
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              -26
_reflns_number_gt                5903
_reflns_number_total             5903
_reflns_threshold_expression     'I    > 2.00 sig(I   )'
_cod_data_source_file            a906379j.txt
_cod_data_source_block           br572
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_database_code               7008896
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+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
Ru1 -.17834(4) .33540(4) .57056(2) .0445(2) Uani ? ? 1.00000 ? ?
Ru2 -.17619(4) .10655(4) .57538(2) .0452(2) Uani ? ? 1.00000 ? ?
Ru3 -.01750(4) .21952(4) .68411(2) .0429(2) Uani ? ? 1.00000 ? ?
C11 -.3275(6) .4213(6) .5855(3) .069(4) Uani ? ? 1.00000 ? ?
O11 -.4090(5) .4704(4) .5960(3) .109(4) Uani ? ? 1.00000 ? ?
C12 -.0515(6) .4495(5) .5807(3) .058(3) Uani ? ? 1.00000 ? ?
O12 .0302(4) .5099(4) .5881(3) .088(3) Uani ? ? 1.00000 ? ?
C13 -.2375(6) .3469(6) .4746(3) .067(4) Uani ? ? 1.00000 ? ?
O13 -.2721(5) .3519(6) .4185(2) .110(4) Uani ? ? 1.00000 ? ?
C21 -.3166(6) .0416(5) .6087(3) .061(3) Uani ? ? 1.00000 ? ?
O21 -.3985(4) .0078(4) .6291(3) .096(3) Uani ? ? 1.00000 ? ?
C22 -.0573(6) -.0112(5) .5934(3) .064(3) Uani ? ? 1.00000 ? ?
O22 .0163(5) -.0782(4) .6024(3) .093(3) Uani ? ? 1.00000 ? ?
C23 -.2493(6) .0669(6) .4834(3) .066(4) Uani ? ? 1.00000 ? ?
O23 -.2888(5) .0435(5) .4290(2) .102(4) Uani ? ? 1.00000 ? ?
C31 -.1326(6) .1850(6) .7385(3) .074(4) Uani ? ? 1.00000 ? ?
O31 -.1990(5) .1605(6) .7718(3) .125(4) Uani ? ? 1.00000 ? ?
C32 .0889(6) .1011(6) .7228(3) .062(3) Uani ? ? 1.00000 ? ?
O32 .1499(5) .0302(4) .7487(3) .095(3) Uani ? ? 1.00000 ? ?
C33 .0918(6) .3295(6) .7388(3) .059(3) Uani ? ? 1.00000 ? ?
O33 .1491(5) .3967(4) .7701(2) .092(3) Uani ? ? 1.00000 ? ?
C1 -.0358(4) .2175(4) .5747(2) .044(2) Uani ? ? 1.00000 ? ?
C2 .0928(4) .2315(4) .6020(2) .041(2) Uani ? ? 1.00000 ? ?
C3 .2170(4) .2468(4) .5989(2) .039(2) Uani ? ? 1.00000 ? ?
C311 .3262(4) .2625(5) .6623(2) .042(2) Uani ? ? 1.00000 ? ?
C312 .3748(7) .3637(6) .6795(3) .072(4) Uani ? ? 1.00000 ? ?
C313 .4768(9) .3788(8) .7376(5) .093(5) Uani ? ? 1.00000 ? ?
C314 .5276(7) .2955(7) .7785(3) .078(4) Uani ? ? 1.00000 ? ?
C315 .4817(7) .1969(7) .7611(3) .075(4) Uani ? ? 1.00000 ? ?
C316 .3825(6) .1796(6) .7029(3) .061(3) Uani ? ? 1.00000 ? ?
C321 .2506(5) .2534(4) .5335(2) .041(2) Uani ? ? 1.00000 ? ?
C322 .3776(5) .2375(6) .5277(3) .062(3) Uani ? ? 1.00000 ? ?
C323 .4092(6) .2421(7) .4668(3) .079(5) Uani ? ? 1.00000 ? ?
C324 .3122(7) .2650(6) .4097(3) .071(4) Uani ? ? 1.00000 ? ?
C325 .1857(6) .2822(6) .4125(3) .065(3) Uani ? ? 1.00000 ? ?
C326 .1558(6) .2759(6) .4737(3) .057(3) Uani ? ? 1.00000 ? ?
H312 .330(6) .430(6) .655(3) .10(2) Uiso ? ? 1.00000 ? ?
H313 .493(8) .435(7) .752(4) .12(3) Uiso ? ? 1.00000 ? ?
H314 .599(7) .312(7) .811(4) .11(3) Uiso ? ? 1.00000 ? ?
H315 .519(7) .132(6) .794(3) .11(2) Uiso ? ? 1.00000 ? ?
H316 .354(5) .113(4) .688(2) .046(15) Uiso ? ? 1.00000 ? ?
H322 .433(4) .213(4) .563(2) .029(12) Uiso ? ? 1.00000 ? ?
H323 .490(6) .214(5) .464(3) .08(2) Uiso ? ? 1.00000 ? ?
H324 .324(5) .266(4) .368(3) .053(15) Uiso ? ? 1.00000 ? ?
H325 .110(5) .294(5) .373(3) .071(18) Uiso ? ? 1.00000 ? ?
H326 .069(5) .288(4) .476(2) .047(14) Uiso ? ? 1.00000 ? ?
H1 -.277(5) .225(5) .584(3) .073(17) Uiso ? ? 1.00000 ? ?
H2 -.131(7) .327(7) .657(4) .15(3) 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 96 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 36 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 48 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
8 0 0
-8 0 0
0 8 0
0 -8 0
0 0 20
0 0 -20
6 8 -17
-6 -8 17
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
Ru2 Ru1 Ru3 . . . 58.224(18) ?
Ru2 Ru1 C11 . . . 122.2(2) ?
Ru2 Ru1 C12 . . . 137.46(18) ?
Ru2 Ru1 C13 . . . 96.2(2) ?
Ru2 Ru1 C1 . . . 45.14(14) ?
Ru2 Ru1 H1 . . . 39.2(18) ?
Ru2 Ru1 H2 . . . 85(3) ?
Ru3 Ru1 C11 . . . 117.7(2) ?
Ru3 Ru1 C12 . . . 92.34(16) ?
Ru3 Ru1 C13 . . . 146.6(2) ?
Ru3 Ru1 C1 . . . 49.53(13) ?
Ru3 Ru1 H1 . . . 74.3(15) ?
Ru3 Ru1 H2 . . . 35(3) ?
C11 Ru1 C12 . . . 97.9(3) ?
C11 Ru1 C13 . . . 93.5(3) ?
C11 Ru1 C1 . . . 164.0(3) ?
C11 Ru1 H1 . . . 83.0(19) ?
C11 Ru1 H2 . . . 84(3) ?
C12 Ru1 C13 . . . 94.9(3) ?
C12 Ru1 C1 . . . 92.7(2) ?
C12 Ru1 H1 . . . 165.1(15) ?
C12 Ru1 H2 . . . 86(3) ?
C13 Ru1 C1 . . . 97.5(2) ?
C13 Ru1 H1 . . . 100.0(16) ?
C13 Ru1 H2 . . . 178(3) ?
C1 Ru1 H1 . . . 83.7(18) ?
C1 Ru1 H2 . . . 85(3) ?
H1 Ru1 H2 . . . 80(3) ?
Ru1 Ru2 Ru3 . . . 61.38(2) ?
Ru1 Ru2 C21 . . . 115.20(19) ?
Ru1 Ru2 C22 . . . 141.1(2) ?
Ru1 Ru2 C23 . . . 103.1(2) ?
Ru1 Ru2 C1 . . . 46.87(15) ?
Ru1 Ru2 H1 . . . 37.7(18) ?
Ru3 Ru2 C21 . . . 106.03(18) ?
Ru3 Ru2 C22 . . . 90.57(18) ?
Ru3 Ru2 C23 . . . 157.4(2) ?
Ru3 Ru2 C1 . . . 51.49(13) ?
Ru3 Ru2 H1 . . . 76.0(15) ?
C21 Ru2 C22 . . . 97.4(3) ?
C21 Ru2 C23 . . . 95.4(3) ?
C21 Ru2 C1 . . . 154.5(2) ?
C21 Ru2 H1 . . . 77.9(18) ?
C22 Ru2 C23 . . . 93.8(3) ?
C22 Ru2 C1 . . . 94.9(2) ?
C22 Ru2 H1 . . . 163.8(15) ?
C23 Ru2 C1 . . . 106.0(2) ?
C23 Ru2 H1 . . . 102.1(15) ?
C1 Ru2 H1 . . . 84.0(18) ?
Ru1 Ru3 Ru2 . . . 60.39(3) ?
Ru1 Ru3 C31 . . . 105.09(19) ?
Ru1 Ru3 C32 . . . 152.27(19) ?
Ru1 Ru3 C33 . . . 104.21(18) ?
Ru1 Ru3 C1 . . . 46.04(13) ?
Ru1 Ru3 C2 . . . 71.01(11) ?
Ru1 Ru3 H2 . . . 34(3) ?
Ru2 Ru3 C31 . . . 90.95(19) ?
Ru2 Ru3 C32 . . . 96.01(18) ?
Ru2 Ru3 C33 . . . 162.87(18) ?
Ru2 Ru3 C1 . . . 45.99(13) ?
Ru2 Ru3 C2 . . . 75.87(11) ?
Ru2 Ru3 H2 . . . 85(2) ?
C31 Ru3 C32 . . . 88.5(3) ?
C31 Ru3 C33 . . . 101.0(3) ?
C31 Ru3 C1 . . . 134.3(2) ?
C31 Ru3 C2 . . . 166.5(2) ?
C31 Ru3 H2 . . . 83(3) ?
C32 Ru3 C33 . . . 96.5(3) ?
C32 Ru3 C1 . . . 107.6(2) ?
C32 Ru3 C2 . . . 90.1(2) ?
C32 Ru3 H2 . . . 171(3) ?
C33 Ru3 C1 . . . 118.5(2) ?
C33 Ru3 C2 . . . 92.5(2) ?
C33 Ru3 H2 . . . 84(2) ?
C1 Ru3 C2 . . . 34.44(16) ?
C1 Ru3 H2 . . . 80(3) ?
C2 Ru3 H2 . . . 98(3) ?
Ru1 C11 O11 . . . 177.7(6) ?
Ru1 C12 O12 . . . 174.4(5) ?
Ru1 C13 O13 . . . 178.9(7) ?
Ru2 C21 O21 . . . 177.4(6) ?
Ru2 C22 O22 . . . 176.7(7) ?
Ru2 C23 O23 . . . 178.0(6) ?
Ru3 C31 O31 . . . 177.2(7) ?
Ru3 C32 O32 . . . 176.5(6) ?
Ru3 C33 O33 . . . 176.2(6) ?
Ru1 C1 Ru2 . . . 87.99(19) ?
Ru1 C1 Ru3 . . . 84.4(2) ?
Ru1 C1 C2 . . . 124.3(4) ?
Ru2 C1 Ru3 . . . 82.5(2) ?
Ru2 C1 C2 . . . 138.4(4) ?
Ru3 C1 C2 . . . 76.2(3) ?
Ru3 C2 C1 . . . 69.3(3) ?
Ru3 C2 C3 . . . 137.2(3) ?
C1 C2 C3 . . . 153.4(5) ?
C2 C3 C311 . . . 120.7(5) ?
C2 C3 C321 . . . 121.3(4) ?
C311 C3 C321 . . . 117.9(4) ?
C3 C311 C312 . . . 119.4(5) ?
C3 C311 C316 . . . 122.8(5) ?
C312 C311 C316 . . . 117.8(5) ?
C311 C312 C313 . . . 119.8(7) ?
C311 C312 H312 . . . 121(4) ?
C313 C312 H312 . . . 118(4) ?
C312 C313 C314 . . . 121.1(9) ?
C312 C313 H313 . . . 120(6) ?
C314 C313 H313 . . . 117(6) ?
C313 C314 C315 . . . 119.0(7) ?
C313 C314 H314 . . . 114(5) ?
C315 C314 H314 . . . 127(5) ?
C314 C315 C316 . . . 120.9(7) ?
C314 C315 H315 . . . 119(4) ?
C316 C315 H315 . . . 120(4) ?
C311 C316 C315 . . . 121.3(6) ?
C311 C316 H316 . . . 116(3) ?
C315 C316 H316 . . . 123(3) ?
C3 C321 C322 . . . 122.4(4) ?
C3 C321 C326 . . . 121.8(5) ?
C322 C321 C326 . . . 115.9(5) ?
C321 C322 C323 . . . 122.7(5) ?
C321 C322 H322 . . . 116(3) ?
C323 C322 H322 . . . 120(3) ?
C322 C323 C324 . . . 119.0(7) ?
C322 C323 H323 . . . 118(4) ?
C324 C323 H323 . . . 121(4) ?
C323 C324 C325 . . . 120.8(7) ?
C323 C324 H324 . . . 124(3) ?
C325 C324 H324 . . . 115(3) ?
C324 C325 C326 . . . 119.3(5) ?
C324 C325 H325 . . . 125(4) ?
C326 C325 H325 . . . 116(4) ?
C321 C326 C325 . . . 122.4(6) ?
C321 C326 H326 . . . 118(3) ?
C325 C326 H326 . . . 120(3) ?
Ru1 H1 Ru2 . . . 103(3) ?
Ru1 H2 Ru3 . . . 111(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
Ru1 Ru2 . . 2.8471(10) ?
Ru1 Ru3 . . 2.8747(9) ?
Ru1 C11 . . 1.982(7) ?
Ru1 C12 . . 1.918(6) ?
Ru1 C13 . . 1.904(6) ?
Ru1 C1 . . 2.079(5) ?
Ru1 H1 . . 1.79(6) ?
Ru1 H2 . . 1.71(7) ?
Ru2 Ru3 . . 2.7839(9) ?
Ru2 C21 . . 1.952(7) ?
Ru2 C22 . . 1.895(6) ?
Ru2 C23 . . 1.902(6) ?
Ru2 C1 . . 2.020(5) ?
Ru2 H1 . . 1.85(6) ?
Ru3 C31 . . 1.892(7) ?
Ru3 C32 . . 1.891(6) ?
Ru3 C33 . . 1.940(6) ?
Ru3 C1 . . 2.197(5) ?
Ru3 C2 . . 2.281(5) ?
Ru3 H2 . . 1.78(8) ?
C11 O11 . . 1.116(9) ?
C12 O12 . . 1.119(8) ?
C13 O13 . . 1.111(7) ?
C21 O21 . . 1.129(9) ?
C22 O22 . . 1.117(8) ?
C23 O23 . . 1.121(8) ?
C31 O31 . . 1.136(10) ?
C32 O32 . . 1.135(8) ?
C33 O33 . . 1.125(8) ?
C1 C2 . . 1.328(6) ?
C2 C3 . . 1.332(7) ?
C3 C311 . . 1.501(6) ?
C3 C321 . . 1.473(7) ?
C311 C312 . . 1.368(9) ?
C311 C316 . . 1.358(8) ?
C312 C313 . . 1.388(10) ?
C312 H312 . . 1.01(7) ?
C313 C314 . . 1.350(12) ?
C313 H313 . . .76(8) ?
C314 C315 . . 1.332(12) ?
C314 H314 . . .88(6) ?
C315 C316 . . 1.376(8) ?
C315 H315 . . 1.06(7) ?
C316 H316 . . .91(5) ?
C321 C322 . . 1.381(8) ?
C321 C326 . . 1.387(7) ?
C322 C323 . . 1.372(10) ?
C322 H322 . . .85(4) ?
C323 C324 . . 1.363(9) ?
C323 H323 . . .93(7) ?
C324 C325 . . 1.359(10) ?
C324 H324 . . .89(6) ?
C325 C326 . . 1.370(9) ?
C325 H325 . . .98(5) ?
C326 H326 . . .93(5) ?
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
Ru1 O11 3.097(6) . . ?
Ru1 O12 3.033(5) . . ?
Ru1 O13 3.015(5) . . ?
Ru1 C23 3.766(7) . . ?
Ru1 C31 3.831(7) . . ?
Ru1 C33 3.843(5) . . ?
Ru1 C2 3.033(5) . . ?
Ru1 H326 3.67(5) . . ?
Ru2 C13 3.592(7) . . ?
Ru2 O21 3.080(5) . . ?
Ru2 O22 3.011(5) . . ?
Ru2 O23 3.022(5) . . ?
Ru2 C31 3.392(7) . . ?
Ru2 C32 3.525(5) . . ?
Ru2 C2 3.139(5) . . ?
Ru2 H2 3.18(8) . . ?
Ru3 C12 3.520(6) . . ?
Ru3 C21 3.816(6) . . ?
Ru3 C22 3.383(7) . . ?
Ru3 O31 3.026(6) . . ?
Ru3 O32 3.025(5) . . ?
Ru3 O33 3.063(5) . . ?
Ru3 C3 3.382(5) . . ?
Ru3 C311 3.781(5) . . ?
Ru3 H1 2.95(5) . . ?
C11 C12 2.940(9) . . ?
C11 C13 2.831(10) . . ?
C11 H1 2.50(6) . . ?
C11 H2 2.49(7) . . ?
C12 C13 2.814(8) . . ?
C12 C1 2.894(8) . . ?
C12 H2 2.47(9) . . ?
C13 C1 2.997(7) . . ?
C21 C22 2.891(9) . . ?
C21 C23 2.850(10) . . ?
C21 H1 2.39(6) . . ?
C22 C23 2.772(8) . . ?
C22 C1 2.886(9) . . ?
C31 C32 2.640(9) . . ?
C31 C33 2.957(9) . . ?
C31 H2 2.44(8) . . ?
C32 C33 2.859(10) . . ?
C32 C2 2.966(8) . . ?
C33 H2 2.49(6) . . ?
C1 C3 2.589(6) . . ?
C1 H326 2.69(5) . . ?
C1 H1 2.59(6) . . ?
C1 H2 2.56(9) . . ?
C2 C311 2.463(6) . . ?
C2 C321 2.447(8) . . ?
C2 C326 2.922(8) . . ?
C2 H326 2.62(5) . . ?
C3 C312 2.477(8) . . ?
C3 C316 2.510(7) . . ?
C3 C322 2.501(8) . . ?
C3 C326 2.499(7) . . ?
C3 H312 2.67(7) . . ?
C3 H316 2.61(5) . . ?
C3 H322 2.59(5) . . ?
C3 H326 2.64(4) . . ?
C311 C313 2.384(10) . . ?
C311 C314 2.765(8) . . ?
C311 C315 2.383(8) . . ?
C311 C321 2.548(7) . . ?
C311 C322 2.959(8) . . ?
C311 H312 2.08(8) . . ?
C311 H316 1.93(5) . . ?
C311 H322 2.64(5) . . ?
C312 C314 2.384(9) . . ?
C312 C315 2.713(10) . . ?
C312 C316 2.335(10) . . ?
C312 H313 1.89(8) . . ?
C313 C315 2.311(13) . . ?
C313 C316 2.692(12) . . ?
C313 H312 2.07(6) . . ?
C313 H314 1.88(7) . . ?
C314 C316 2.355(10) . . ?
C314 H313 1.82(8) . . ?
C314 H315 2.06(8) . . ?
C315 H314 1.98(7) . . ?
C315 H316 2.02(5) . . ?
C316 H315 2.12(6) . . ?
C321 C323 2.415(9) . . ?
C321 C324 2.777(9) . . ?
C321 C325 2.415(8) . . ?
C321 H322 1.92(4) . . ?
C321 H326 2.00(4) . . ?
C322 C324 2.356(9) . . ?
C322 C325 2.724(8) . . ?
C322 C326 2.346(7) . . ?
C322 H323 1.99(7) . . ?
C323 C325 2.367(9) . . ?
C323 C326 2.728(9) . . ?
C323 H322 1.95(4) . . ?
C323 H324 2.01(5) . . ?
C324 C326 2.355(10) . . ?
C324 H323 2.01(6) . . ?
C324 H325 2.08(5) . . ?
C325 H324 1.92(6) . . ?
C325 H326 2.00(5) . . ?
C326 H325 2.00(5) . . ?
H312 H313 2.26(9) . . ?
H313 H314 2.07(11) . . ?
H314 H315 2.39(11) . . ?
H322 H323 2.25(8) . . ?
H323 H324 2.35(7) . . ?
H324 H325 2.29(8) . . ?
H325 H326 2.26(8) . . ?
H1 H2 2.24(9) . . ?
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
? ? ? ? ? ? ? ? ? ?
