#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009633.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_7009633
loop_
_publ_author_name
'Bruce, Michael I.'
'Low, Paul J.'
'Zaitseva, Natasha N.'
'Kahlal, Samia'
'Halet, Jean-François'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Syntheses and reactions of some cluster complexes containing C4
 ligands with iron, ruthenium and cobalt carbonyls
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2939
_journal_paper_doi               10.1039/b002406f
_journal_year                    2000
_chemical_formula_sum            'C21 H6 O12 Ru3 W'
_chemical_formula_weight         937.34
_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                101.31(5)
_cell_angle_beta                 108.93(4)
_cell_angle_gamma                104.19(6)
_cell_formula_units_Z            2
_cell_length_a                   12.894(9)
_cell_length_b                   11.513(10)
_cell_length_c                   10.121(3)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      21.5
_cell_volume                     1314.1(17)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_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
;
_diffrn_measurement_method       '2Θ-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_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6010
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    6.111
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 XTAL absorb            
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.25
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       1180(186)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   2.10
_refine_ls_goodness_of_fit_ref   2.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           F
_refine_ls_number_constraints    0
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          .028
_refine_ls_shift/su_mean         .0028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .077
_refine_ls_wR_factor_ref         0.076
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                5047
_reflns_number_observed          6010
_reflns_number_total             6010
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b002406f.txt
_cod_data_source_block           br525
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C21 H6 O12 Ru3 W1'
_cod_database_code               7009633
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
Ru1 .41245(8) 1.17666(9) .98972(11) .0479(4) Uani ? ? 1.00000 ? ?
Ru2 .19031(8) 1.00636(9) .80501(11) .0466(4) Uani ? ? 1.00000 ? ?
Ru3 .34088(9) 1.11725(9) .68534(11) .0472(4) Uani ? ? 1.00000 ? ?
W4 .20530(4) .53978(4) .36858(5) .0420(2) Uani ? ? 1.00000 ? ?
C11 .5737(12) 1.2556(13) 1.0436(15) .061(6) Uani ? ? 1.00000 ? ?
O11 .6689(10) 1.3001(13) 1.0721(13) .097(6) Uani ? ? 1.00000 ? ?
C12 .3838(13) 1.3324(15) 1.0421(17) .074(7) Uani ? ? 1.00000 ? ?
O12 .3619(12) 1.4193(12) 1.0645(17) .118(8) Uani ? ? 1.00000 ? ?
C13 .4212(12) 1.1397(15) 1.1684(16) .067(6) Uani ? ? 1.00000 ? ?
O13 .4228(10) 1.1133(12) 1.2702(12) .088(6) Uani ? ? 1.00000 ? ?
C21 .0561(12) .8915(14) .6409(16) .067(6) Uani ? ? 1.00000 ? ?
O21 -.0216(11) .8260(14) .5422(16) .125(7) Uani ? ? 1.00000 ? ?
C22 .1780(12) .9142(16) .9346(19) .077(7) Uani ? ? 1.00000 ? ?
O22 .1700(13) .8571(14) 1.0193(15) .114(8) Uani ? ? 1.00000 ? ?
C23 .1230(13) 1.1180(14) .8739(18) .074(7) Uani ? ? 1.00000 ? ?
O23 .0817(13) 1.1851(15) .923(2) .142(9) Uani ? ? 1.00000 ? ?
C31 .2562(12) 1.0462(14) .4773(15) .062(6) Uani ? ? 1.00000 ? ?
O31 .2004(11) .9940(12) .3587(10) .099(6) Uani ? ? 1.00000 ? ?
C32 .4883(13) 1.1356(14) .6752(18) .069(7) Uani ? ? 1.00000 ? ?
O32 .5765(11) 1.1474(14) .6717(17) .108(8) Uani ? ? 1.00000 ? ?
C33 .3585(14) 1.2893(14) .7072(15) .065(6) Uani ? ? 1.00000 ? ?
O33 .3687(11) 1.3939(11) .7225(14) .095(6) Uani ? ? 1.00000 ? ?
C41 .2349(12) .3753(13) .3526(14) .059(6) Uani ? ? 1.00000 ? ?
O41 .2495(11) .2818(10) .3439(14) .099(6) Uani ? ? 1.00000 ? ?
C42 .3808(12) .5951(12) .4462(17) .063(6) Uani ? ? 1.00000 ? ?
O42 .4759(9) .6255(11) .4784(14) .088(6) Uani ? ? 1.00000 ? ?
C43 .1596(12) .4873(16) .523(2) .074(7) Uani ? ? 1.00000 ? ?
O43 .1337(11) .4646(13) .6150(14) .102(7) Uani ? ? 1.00000 ? ?
C1 .3719(9) 1.0148(12) .8499(12) .045(4) Uani ? ? 1.00000 ? ?
C2 .3100(10) .9279(11) .7225(12) .043(4) Uani ? ? 1.00000 ? ?
C3 .2862(10) .8102(12) .6263(12) .044(4) Uani ? ? 1.00000 ? ?
C4 .2623(10) .7101(11) .5378(12) .043(4) Uani ? ? 1.00000 ? ?
C401 .1480(14) .6563(16) .2196(16) .075(7) Uani ? ? 1.00000 ? ?
C402 .0565(13) .6047(16) .2504(15) .067(7) Uani ? ? 1.00000 ? ?
C403 .0183(15) .482(2) .195(2) .092(9) Uani ? ? 1.00000 ? ?
C404 .088(3) .448(2) .127(2) .129(12) Uani ? ? 1.00000 ? ?
C405 .173(2) .565(4) .135(2) .138(16) Uani ? ? 1.00000 ? ?
H401 .19528 .74719 .25661 .08200 Uiso ? ? 1.00000 ? ?
H402 .02312 .65379 .30411 .08600 Uiso ? ? 1.00000 ? ?
H403 -.04844 .42655 .19970 .09200 Uiso ? ? 1.00000 ? ?
H404 .08914 .36583 .08311 .12900 Uiso ? ? 1.00000 ? ?
H405 .22661 .58057 .09069 .22000 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 42 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 24 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 12 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
W ? 0 2 -1.421 6.872 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 6 -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
5 6 5
-5 -6 -5
13 0 0
-13 0 0
0 11 0
0 -11 0
0 0 11
0 0 -11
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 . . . 59.70(5) ?
Ru2 Ru1 C11 . . . 154.7(5) ?
Ru2 Ru1 C12 . . . 103.2(4) ?
Ru2 Ru1 C13 . . . 98.9(4) ?
Ru2 Ru1 C1 . . . 51.6(4) ?
Ru3 Ru1 C11 . . . 98.7(5) ?
Ru3 Ru1 C12 . . . 103.2(5) ?
Ru3 Ru1 C13 . . . 154.3(4) ?
Ru3 Ru1 C1 . . . 51.9(4) ?
C11 Ru1 C12 . . . 94.1(7) ?
C11 Ru1 C13 . . . 97.8(6) ?
C11 Ru1 C1 . . . 105.6(6) ?
C12 Ru1 C13 . . . 95.1(8) ?
C12 Ru1 C1 . . . 149.8(5) ?
C13 Ru1 C1 . . . 104.5(6) ?
Ru1 Ru2 Ru3 . . . 59.99(5) ?
Ru1 Ru2 C21 . . . 164.8(6) ?
Ru1 Ru2 C22 . . . 95.5(4) ?
Ru1 Ru2 C23 . . . 90.1(4) ?
Ru1 Ru2 C1 . . . 43.5(3) ?
Ru1 Ru2 C2 . . . 76.6(2) ?
Ru3 Ru2 C21 . . . 105.2(6) ?
Ru3 Ru2 C22 . . . 143.3(5) ?
Ru3 Ru2 C23 . . . 111.2(6) ?
Ru3 Ru2 C1 . . . 50.9(4) ?
Ru3 Ru2 C2 . . . 51.5(3) ?
C21 Ru2 C22 . . . 95.7(7) ?
C21 Ru2 C23 . . . 99.2(7) ?
C21 Ru2 C1 . . . 125.8(6) ?
C21 Ru2 C2 . . . 91.6(6) ?
C22 Ru2 C23 . . . 94.4(9) ?
C22 Ru2 C1 . . . 92.4(6) ?
C22 Ru2 C2 . . . 99.0(7) ?
C23 Ru2 C1 . . . 133.5(5) ?
C23 Ru2 C2 . . . 161.9(6) ?
C1 Ru2 C2 . . . 34.2(4) ?
Ru1 Ru3 Ru2 . . . 60.30(5) ?
Ru1 Ru3 C31 . . . 164.8(5) ?
Ru1 Ru3 C32 . . . 98.3(5) ?
Ru1 Ru3 C33 . . . 87.4(4) ?
Ru1 Ru3 C1 . . . 43.6(3) ?
Ru1 Ru3 C2 . . . 77.0(3) ?
Ru2 Ru3 C31 . . . 104.5(5) ?
Ru2 Ru3 C32 . . . 143.8(6) ?
Ru2 Ru3 C33 . . . 112.8(6) ?
Ru2 Ru3 C1 . . . 50.8(3) ?
Ru2 Ru3 C2 . . . 52.0(4) ?
C31 Ru3 C32 . . . 94.1(7) ?
C31 Ru3 C33 . . . 100.6(6) ?
C31 Ru3 C1 . . . 127.2(6) ?
C31 Ru3 C2 . . . 92.9(6) ?
C32 Ru3 C33 . . . 93.3(7) ?
C32 Ru3 C1 . . . 93.2(7) ?
C32 Ru3 C2 . . . 97.1(6) ?
C33 Ru3 C1 . . . 131.0(5) ?
C33 Ru3 C2 . . . 162.4(6) ?
C1 Ru3 C2 . . . 34.4(4) ?
C41 W4 C42 . . . 77.8(6) ?
C41 W4 C43 . . . 78.7(7) ?
C41 W4 C4 . . . 135.4(5) ?
C41 W4 C401 . . . 138.4(6) ?
C41 W4 C402 . . . 135.7(5) ?
C41 W4 C403 . . . 102.5(7) ?
C41 W4 C404 . . . 83.7(8) ?
C41 W4 C405 . . . 103.9(11) ?
C42 W4 C43 . . . 106.8(7) ?
C42 W4 C4 . . . 75.2(6) ?
C42 W4 C401 . . . 107.1(6) ?
C42 W4 C402 . . . 139.5(6) ?
C42 W4 C403 . . . 156.5(8) ?
C42 W4 C404 . . . 123.6(10) ?
C42 W4 C405 . . . 97.4(8) ?
C43 W4 C4 . . . 76.1(6) ?
C43 W4 C401 . . . 134.2(7) ?
C43 W4 C402 . . . 102.6(7) ?
C43 W4 C403 . . . 96.2(7) ?
C43 W4 C404 . . . 121.0(8) ?
C43 W4 C405 . . . 155.6(7) ?
C4 W4 C401 . . . 83.8(5) ?
C4 W4 C402 . . . 85.8(5) ?
C4 W4 C403 . . . 116.1(7) ?
C4 W4 C404 . . . 140.8(8) ?
C4 W4 C405 . . . 114.2(10) ?
C401 W4 C402 . . . 34.3(7) ?
C401 W4 C403 . . . 56.9(7) ?
C401 W4 C404 . . . 58.7(7) ?
C401 W4 C405 . . . 35.1(11) ?
C402 W4 C403 . . . 33.2(7) ?
C402 W4 C404 . . . 57.2(9) ?
C402 W4 C405 . . . 58.3(9) ?
C403 W4 C404 . . . 34.8(11) ?
C403 W4 C405 . . . 59.4(8) ?
C404 W4 C405 . . . 37.4(10) ?
Ru1 C11 O11 . . . 178.0(14) ?
Ru1 C12 O12 . . . 175.8(13) ?
Ru1 C13 O13 . . . 177.1(11) ?
Ru2 C21 O21 . . . 178.0(17) ?
Ru2 C22 O22 . . . 178.7(16) ?
Ru2 C23 O23 . . . 176.3(18) ?
Ru3 C31 O31 . . . 172.6(15) ?
Ru3 C32 O32 . . . 178.8(15) ?
Ru3 C33 O33 . . . 178.8(16) ?
W4 C41 O41 . . . 178.6(15) ?
W4 C42 O42 . . . 174.8(16) ?
W4 C43 O43 . . . 175.9(16) ?
Ru1 C1 Ru2 . . . 84.9(5) ?
Ru1 C1 Ru3 . . . 84.5(5) ?
Ru1 C1 C2 . . . 153.2(11) ?
Ru2 C1 Ru3 . . . 78.2(4) ?
Ru2 C1 C2 . . . 75.1(8) ?
Ru3 C1 C2 . . . 74.2(8) ?
Ru2 C2 Ru3 . . . 76.5(4) ?
Ru2 C2 C1 . . . 70.7(8) ?
Ru2 C2 C3 . . . 129.5(8) ?
Ru3 C2 C1 . . . 71.4(8) ?
Ru3 C2 C3 . . . 129.7(10) ?
C1 C2 C3 . . . 150.1(13) ?
C2 C3 C4 . . . 176.8(13) ?
W4 C4 C3 . . . 173.8(11) ?
W4 C401 C402 . . . 73.4(11) ?
W4 C401 C405 . . . 75.4(15) ?
W4 C401 H401 . . . 115.5(10) ?
C402 C401 C405 . . . 111.1(18) ?
C402 C401 H401 . . . 125.2(19) ?
C405 C401 H401 . . . 124(2) ?
W4 C402 C401 . . . 72.3(11) ?
W4 C402 C403 . . . 74.5(12) ?
W4 C402 H402 . . . 121.5(11) ?
C401 C402 C403 . . . 110.6(18) ?
C401 C402 H402 . . . 123.4(17) ?
C403 C402 H402 . . . 126.0(18) ?
W4 C403 C402 . . . 72.3(9) ?
W4 C403 C404 . . . 71.1(11) ?
W4 C403 H403 . . . 123.7(16) ?
C402 C403 C404 . . . 108.7(18) ?
C402 C403 H403 . . . 124(2) ?
C404 C403 H403 . . . 127(2) ?
W4 C404 C403 . . . 74.1(10) ?
W4 C404 C405 . . . 74.1(10) ?
W4 C404 H404 . . . 116.0(19) ?
C403 C404 C405 . . . 108(2) ?
C403 C404 H404 . . . 131(3) ?
C405 C404 H404 . . . 121(3) ?
W4 C405 C401 . . . 69.5(11) ?
W4 C405 C404 . . . 68.6(13) ?
W4 C405 H405 . . . 129(2) ?
C401 C405 C404 . . . 101(2) ?
C401 C405 H405 . . . 125(4) ?
C404 C405 H405 . . . 133(3) ?
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 . . 2.8068(19) ?
Ru1 Ru3 . . 2.7981(18) ?
Ru1 C11 . . 1.894(14) ?
Ru1 C12 . . 1.927(18) ?
Ru1 C13 . . 1.912(18) ?
Ru1 C1 . . 1.939(12) ?
Ru2 Ru3 . . 2.790(2) ?
Ru2 C21 . . 1.911(11) ?
Ru2 C22 . . 1.86(2) ?
Ru2 C23 . . 1.865(19) ?
Ru2 C1 . . 2.209(13) ?
Ru2 C2 . . 2.262(14) ?
Ru3 C31 . . 1.921(13) ?
Ru3 C32 . . 1.899(19) ?
Ru3 C33 . . 1.897(17) ?
Ru3 C1 . . 2.213(14) ?
Ru3 C2 . . 2.246(13) ?
W4 C41 . . 2.009(17) ?
W4 C42 . . 2.022(14) ?
W4 C43 . . 1.99(2) ?
W4 C4 . . 2.116(11) ?
W4 C401 . . 2.275(18) ?
W4 C402 . . 2.288(18) ?
W4 C403 . . 2.314(16) ?
W4 C404 . . 2.276(17) ?
W4 C405 . . 2.35(2) ?
C11 O11 . . 1.122(19) ?
C12 O12 . . 1.11(2) ?
C13 O13 . . 1.13(2) ?
C21 O21 . . 1.120(16) ?
C22 O22 . . 1.19(3) ?
C23 O23 . . 1.16(3) ?
C31 O31 . . 1.125(14) ?
C32 O32 . . 1.12(2) ?
C33 O33 . . 1.15(2) ?
C41 O41 . . 1.13(2) ?
C42 O42 . . 1.104(18) ?
C43 O43 . . 1.14(3) ?
C1 C2 . . 1.317(13) ?
C2 C3 . . 1.401(17) ?
C3 C4 . . 1.212(16) ?
C401 C402 . . 1.35(3) ?
C401 C405 . . 1.40(4) ?
C401 H401 . . .996(15) ?
C402 C403 . . 1.32(3) ?
C402 H402 . . .98(2) ?
C403 C404 . . 1.37(4) ?
C403 H403 . . .96(2) ?
C404 C405 . . 1.48(4) ?
C404 H404 . . .97(3) ?
C405 H405 . . .94(3) ?
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 3.016(12) . . ?
Ru1 O12 3.030(16) . . ?
Ru1 O13 3.037(13) . . ?
Ru1 C23 3.373(16) . . ?
Ru1 C33 3.309(16) . . ?
Ru1 C2 3.170(11) . . ?
Ru2 O21 3.031(11) . . ?
Ru2 O22 3.055(18) . . ?
Ru2 O23 3.03(2) . . ?
Ru2 C3 3.334(14) . . ?
Ru3 O31 3.039(8) . . ?
Ru3 O32 3.023(16) . . ?
Ru3 O33 3.049(13) . . ?
Ru3 C3 3.320(13) . . ?
W4 O41 3.137(14) . . ?
W4 O42 3.123(11) . . ?
W4 O43 3.126(16) . . ?
W4 C3 3.323(11) . . ?
W4 H401 2.850(2) . . ?
W4 H402 2.9189(17) . . ?
W4 H403 2.955(2) . . ?
W4 H404 2.8379(11) . . ?
W4 H405 3.0270(10) . . ?
C11 C12 2.80(3) . . ?
C11 C13 2.87(2) . . ?
C12 C13 2.83(3) . . ?
C21 C22 2.80(2) . . ?
C21 C23 2.88(2) . . ?
C22 C23 2.74(3) . . ?
C22 C1 2.95(2) . . ?
O23 H404 2.332(18) . '1 566' ?
C31 C32 2.797(19) . . ?
C31 C33 2.937(18) . . ?
C32 C33 2.76(3) . . ?
C32 C1 3.00(2) . . ?
O32 H401 2.679(13) . '2 676' ?
C41 C42 2.531(18) . . ?
C41 C43 2.54(3) . . ?
C41 C404 2.87(3) . . ?
C42 C4 2.53(2) . . ?
C43 C4 2.53(2) . . ?
O43 H402 2.603(16) . '2 566' ?
C1 C3 2.626(15) . . ?
C2 C4 2.612(16) . . ?
C4 C401 2.936(18) . . ?
C401 C403 2.19(3) . . ?
C401 C404 2.23(3) . . ?
C401 H402 2.05(2) . . ?
C401 H405 2.08(2) . . ?
C402 C404 2.19(3) . . ?
C402 C405 2.26(4) . . ?
C402 H401 2.084(17) . . ?
C402 H403 2.019(16) . . ?
C403 C405 2.31(4) . . ?
C403 H402 2.05(2) . . ?
C403 H404 2.14(2) . . ?
C404 H403 2.09(3) . . ?
C404 H405 2.23(3) . . ?
C405 H401 2.12(4) . . ?
C405 H404 2.15(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
? ? ? ? ? ? ? ? ? ?
