#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:07:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178550 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/57/4065754.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_4065754
loop_
_publ_author_name
'Ghereg, Dumitru'
'André, Erwan'
'Ech-Cherif El Kettani, Sakina'
'Saffon, Nathalie'
'Lazraq, Mohamed'
'Ranaivonjatovo, Henri'
'Gornitzka, Heinz'
'Miqueu, Karinne'
'Sotiropoulos, Jean-Marc'
'Escudié, Jean'
_publ_section_title
;
 Reactions of Germenes with Somepara-Quinones: Formation of a Tricyclic
 Compound from 1,4-Benzoquinone Undergoing an Unexpected
 Rearrangement†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4849
_journal_paper_doi               10.1021/om100113c
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C88 H104 Ge2 O3'
_chemical_formula_weight         1354.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.188(3)
_cell_angle_beta                 110.955(3)
_cell_angle_gamma                107.521(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1419(17)
_cell_length_b                   13.497(2)
_cell_length_c                   14.854(2)
_cell_measurement_reflns_used    1626
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.83
_cell_volume                     1885.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8081
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         5.14
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1742P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                3694
_reflns_number_total             4995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100113c_si_002.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1884.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.73738(7) 0.78408(5) 0.18124(5) 0.0306(3) Uani 1 1 d . . .
O1 O 0.5484(5) 0.7055(4) 0.1128(3) 0.0342(11) Uani 1 1 d . . .
C1 C 0.7509(8) 0.9214(6) 0.1517(5) 0.0380(17) Uani 1 1 d . . .
C2 C 0.6641(9) 0.9676(6) 0.1683(6) 0.048(2) Uani 1 1 d . . .
C3 C 0.6545(9) 1.0556(7) 0.1344(7) 0.054(2) Uani 1 1 d . . .
H3 H 0.5916 1.0857 0.1444 0.065 Uiso 1 1 calc R . .
C4 C 0.7315(9) 1.1009(6) 0.0871(6) 0.050(2) Uani 1 1 d . . .
C5 C 0.8250(8) 1.0590(6) 0.0757(5) 0.048(2) Uani 1 1 d . . .
H5 H 0.8822 1.0908 0.0454 0.057 Uiso 1 1 calc R . .
C6 C 0.8368(8) 0.9706(6) 0.1080(5) 0.0393(18) Uani 1 1 d . . .
C7 C 0.5750(9) 0.9286(7) 0.2233(7) 0.056(2) Uani 1 1 d . . .
H7A H 0.4998 0.8566 0.1804 0.084 Uiso 1 1 calc R . .
H7B H 0.5343 0.9812 0.2368 0.084 Uiso 1 1 calc R . .
H7C H 0.6339 0.9229 0.2878 0.084 Uiso 1 1 calc R . .
C8 C 0.7118(11) 1.1963(7) 0.0500(8) 0.074(3) Uani 1 1 d . . .
H8A H 0.7538 1.2628 0.1086 0.112 Uiso 1 1 calc R . .
H8B H 0.6117 1.1786 0.0125 0.112 Uiso 1 1 calc R . .
H8C H 0.7574 1.2087 0.0051 0.112 Uiso 1 1 calc R . .
C9 C 0.9480(9) 0.9336(6) 0.0957(6) 0.056(2) Uani 1 1 d . . .
H9A H 0.9218 0.9034 0.0232 0.085 Uiso 1 1 calc R . .
H9B H 0.9553 0.8772 0.1283 0.085 Uiso 1 1 calc R . .
H9C H 1.0384 0.9965 0.1277 0.085 Uiso 1 1 calc R . .
C10 C 0.8037(8) 0.7921(5) 0.3248(5) 0.0364(17) Uani 1 1 d . . .
C11 C 0.7173(8) 0.7352(6) 0.3657(5) 0.0435(18) Uani 1 1 d . . .
C12 C 0.7822(11) 0.7427(7) 0.4679(6) 0.058(2) Uani 1 1 d . . .
H12 H 0.7264 0.7013 0.4947 0.069 Uiso 1 1 calc R . .
C13 C 0.9174(12) 0.8042(7) 0.5310(6) 0.065(3) Uani 1 1 d . . .
C14 C 1.0012(10) 0.8625(7) 0.4913(6) 0.058(2) Uani 1 1 d . . .
H14 H 1.0977 0.9062 0.5338 0.070 Uiso 1 1 calc R . .
C15 C 0.9430(8) 0.8564(6) 0.3892(5) 0.045(2) Uani 1 1 d . . .
C16 C 0.5587(8) 0.6668(8) 0.3060(6) 0.059(2) Uani 1 1 d . . .
H16A H 0.5228 0.6368 0.3511 0.088 Uiso 1 1 calc R . .
H16B H 0.5407 0.6065 0.2488 0.088 Uiso 1 1 calc R . .
H16C H 0.5116 0.7135 0.2802 0.088 Uiso 1 1 calc R . .
C17 C 0.9809(14) 0.8081(8) 0.6415(6) 0.093(4) Uani 1 1 d . . .
H17A H 0.9582 0.8587 0.6820 0.139 Uiso 1 1 calc R . .
H17B H 1.0828 0.8335 0.6675 0.139 Uiso 1 1 calc R . .
H17C H 0.9426 0.7346 0.6461 0.139 Uiso 1 1 calc R . .
C18 C 1.0393(7) 0.9170(6) 0.3496(6) 0.047(2) Uani 1 1 d . . .
H18A H 1.1298 0.9658 0.4067 0.070 Uiso 1 1 calc R . .
H18B H 0.9979 0.9605 0.3123 0.070 Uiso 1 1 calc R . .
H18C H 1.0532 0.8643 0.3039 0.070 Uiso 1 1 calc R . .
C19 C 0.7689(7) 0.6654(5) 0.1032(5) 0.0309(16) Uani 1 1 d . . .
C20 C 0.9008(7) 0.6477(5) 0.1515(4) 0.0327(16) Uani 1 1 d . . .
C21 C 0.9534(7) 0.6260(5) 0.2420(5) 0.0345(17) Uani 1 1 d . . .
H21 H 0.9070 0.6262 0.2846 0.041 Uiso 1 1 calc R . .
C22 C 1.0749(7) 0.6038(6) 0.2716(5) 0.0368(17) Uani 1 1 d . . .
C23 C 1.1404(8) 0.6057(6) 0.2074(5) 0.0456(19) Uani 1 1 d . . .
H23 H 1.2240 0.5929 0.2272 0.055 Uiso 1 1 calc R . .
C24 C 1.0886(9) 0.6256(6) 0.1158(5) 0.047(2) Uani 1 1 d . . .
H24 H 1.1351 0.6250 0.0732 0.056 Uiso 1 1 calc R . .
C25 C 0.9676(7) 0.6466(5) 0.0867(5) 0.0311(16) Uani 1 1 d . . .
C26 C 0.8856(7) 0.6645(6) -0.0055(5) 0.0356(17) Uani 1 1 d . . .
C27 C 0.9015(8) 0.6697(6) -0.0921(5) 0.0407(18) Uani 1 1 d . . .
H27 H 0.9790 0.6602 -0.0994 0.049 Uiso 1 1 calc R . .
C28 C 0.8052(8) 0.6888(6) -0.1690(5) 0.0422(19) Uani 1 1 d . . .
H28 H 0.8192 0.6948 -0.2275 0.051 Uiso 1 1 calc R . .
C29 C 0.6890(8) 0.6993(6) -0.1619(5) 0.0370(17) Uani 1 1 d . A .
C30 C 0.6722(7) 0.6915(6) -0.0749(5) 0.0327(16) Uani 1 1 d . . .
H30 H 0.5925 0.6979 -0.0689 0.039 Uiso 1 1 calc R . .
C31 C 0.7683(7) 0.6749(5) 0.0024(5) 0.0319(16) Uani 1 1 d . . .
C32 C 1.1227(8) 0.5746(7) 0.3688(5) 0.0460(19) Uani 1 1 d . . .
C33 C 1.0063(12) 0.4678(9) 0.3560(9) 0.094(4) Uani 1 1 d . . .
H33A H 0.9201 0.4798 0.3440 0.140 Uiso 1 1 calc R . .
H33B H 1.0360 0.4472 0.4179 0.140 Uiso 1 1 calc R . .
H33C H 0.9892 0.4089 0.2979 0.140 Uiso 1 1 calc R . .
C34 C 1.1519(11) 0.6643(9) 0.4593(6) 0.075(3) Uani 1 1 d . . .
H34A H 1.2197 0.7333 0.4638 0.112 Uiso 1 1 calc R . .
H34B H 1.1903 0.6455 0.5213 0.112 Uiso 1 1 calc R . .
H34C H 1.0647 0.6725 0.4519 0.112 Uiso 1 1 calc R . .
C35 C 1.2558(11) 0.5515(9) 0.3908(7) 0.074(3) Uani 1 1 d . . .
H35A H 1.2396 0.4937 0.3322 0.110 Uiso 1 1 calc R . .
H35B H 1.2788 0.5275 0.4511 0.110 Uiso 1 1 calc R . .
H35C H 1.3338 0.6184 0.4030 0.110 Uiso 1 1 calc R . .
C36 C 0.5811(8) 0.7234(7) -0.2458(6) 0.052(2) Uani 1 1 d DU . .
C37 C 0.605(5) 0.718(3) -0.343(2) 0.077(7) Uani 0.53(5) 1 d PDU A 1
H37A H 0.6885 0.7812 -0.3287 0.115 Uiso 0.53(5) 1 calc PR A 1
H37B H 0.5233 0.7182 -0.3977 0.115 Uiso 0.53(5) 1 calc PR A 1
H37C H 0.6176 0.6501 -0.3645 0.115 Uiso 0.53(5) 1 calc PR A 1
C38 C 0.433(3) 0.642(3) -0.276(3) 0.081(10) Uani 0.53(5) 1 d PDU A 1
H38A H 0.4234 0.5682 -0.3070 0.121 Uiso 0.53(5) 1 calc PR A 1
H38B H 0.3657 0.6616 -0.3254 0.121 Uiso 0.53(5) 1 calc PR A 1
H38C H 0.4162 0.6455 -0.2158 0.121 Uiso 0.53(5) 1 calc PR A 1
C39 C 0.599(5) 0.8405(17) -0.200(2) 0.078(7) Uani 0.53(5) 1 d PDU A 1
H39A H 0.5564 0.8417 -0.1528 0.117 Uiso 0.53(5) 1 calc PR A 1
H39B H 0.5536 0.8671 -0.2546 0.117 Uiso 0.53(5) 1 calc PR A 1
H39C H 0.6991 0.8880 -0.1634 0.117 Uiso 0.53(5) 1 calc PR A 1
C37' C 0.432(4) 0.679(4) -0.249(4) 0.089(10) Uani 0.47(5) 1 d PDU A 2
H37D H 0.4069 0.6043 -0.2464 0.133 Uiso 0.47(5) 1 calc PR A 2
H37E H 0.3628 0.6804 -0.3120 0.133 Uiso 0.47(5) 1 calc PR A 2
H37F H 0.4318 0.7264 -0.1904 0.133 Uiso 0.47(5) 1 calc PR A 2
C38' C 0.565(5) 0.668(4) -0.350(2) 0.080(9) Uani 0.47(5) 1 d PDU A 2
H38D H 0.6565 0.6722 -0.3450 0.119 Uiso 0.47(5) 1 calc PR A 2
H38E H 0.5269 0.7039 -0.3975 0.119 Uiso 0.47(5) 1 calc PR A 2
H38F H 0.5010 0.5904 -0.3733 0.119 Uiso 0.47(5) 1 calc PR A 2
C39' C 0.619(6) 0.8467(15) -0.227(3) 0.093(11) Uani 0.47(5) 1 d PDU A 2
H39D H 0.6353 0.8816 -0.1572 0.140 Uiso 0.47(5) 1 calc PR A 2
H39E H 0.5411 0.8580 -0.2752 0.140 Uiso 0.47(5) 1 calc PR A 2
H39F H 0.7033 0.8793 -0.2356 0.140 Uiso 0.47(5) 1 calc PR A 2
C40 C 0.5151(6) 0.6018(5) 0.0567(5) 0.0277(15) Uani 1 1 d . . .
C41 C 0.6359(6) 0.5680(5) 0.0883(5) 0.0270(15) Uani 1 1 d . . .
H41 H 0.6532 0.5598 0.1569 0.032 Uiso 1 1 calc R . .
C42 C 0.6086(7) 0.4595(5) 0.0200(5) 0.0317(16) Uani 1 1 d . . .
H42 H 0.6822 0.4344 0.0324 0.038 Uiso 1 1 calc R . .
O2 O 0.459(4) 0.105(3) 0.518(2) 0.160(7) Uani 0.50 1 d PDU B -1
C43 C 0.582(4) 0.086(3) 0.596(3) 0.152(7) Uani 0.50 1 d PDU B -1
H43A H 0.6696 0.1315 0.5947 0.182 Uiso 0.50 1 calc PR B -1
H43B H 0.5901 0.1157 0.6645 0.182 Uiso 0.50 1 calc PR B -1
C44 C 0.580(4) -0.024(3) 0.585(3) 0.162(7) Uani 0.50 1 d PDU B -1
H44A H 0.6734 -0.0230 0.6235 0.194 Uiso 0.50 1 calc PR B -1
H44B H 0.5117 -0.0685 0.6052 0.194 Uiso 0.50 1 calc PR B -1
C45 C 0.534(7) -0.062(4) 0.476(3) 0.166(8) Uani 0.50 1 d PDU B -1
H45A H 0.6109 -0.0661 0.4584 0.199 Uiso 0.50 1 calc PR B -1
H45B H 0.4531 -0.1333 0.4416 0.199 Uiso 0.50 1 calc PR B -1
C46 C 0.497(5) 0.027(3) 0.453(3) 0.165(7) Uani 0.50 1 d PDU B -1
H46A H 0.4154 -0.0058 0.3849 0.198 Uiso 0.50 1 calc PR B -1
H46B H 0.5750 0.0755 0.4436 0.198 Uiso 0.50 1 calc PR B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O1 Ge1 C1 100.3(3) .
O1 Ge1 C10 110.3(3) .
C1 Ge1 C10 116.8(3) .
O1 Ge1 C19 90.3(2) .
C1 Ge1 C19 123.5(3) .
C10 Ge1 C19 110.5(3) .
C40 O1 Ge1 112.2(4) .
C2 C1 C6 118.7(7) .
C2 C1 Ge1 117.1(6) .
C6 C1 Ge1 124.0(5) .
C1 C2 C3 119.2(8) .
C1 C2 C7 124.0(7) .
C3 C2 C7 116.8(7) .
C4 C3 C2 122.8(8) .
C3 C4 C5 118.1(7) .
C3 C4 C8 119.4(8) .
C5 C4 C8 122.5(8) .
C4 C5 C6 120.6(7) .
C5 C6 C1 120.2(7) .
C5 C6 C9 116.3(7) .
C1 C6 C9 123.5(7) .
C15 C10 C11 118.6(6) .
C15 C10 Ge1 117.6(5) .
C11 C10 Ge1 123.8(5) .
C12 C11 C10 117.1(7) .
C12 C11 C16 118.0(7) .
C10 C11 C16 124.9(6) .
C13 C12 C11 124.8(8) .
C12 C13 C14 118.0(7) .
C12 C13 C17 121.8(10) .
C14 C13 C17 120.2(9) .
C15 C14 C13 119.9(8) .
C10 C15 C14 121.6(8) .
C10 C15 C18 120.7(6) .
C14 C15 C18 117.6(7) .
C20 C19 C31 101.7(5) .
C20 C19 C41 112.3(5) .
C31 C19 C41 112.4(5) .
C20 C19 Ge1 119.4(4) .
C31 C19 Ge1 115.3(4) .
C41 C19 Ge1 96.3(4) .
C21 C20 C25 120.3(7) .
C21 C20 C19 129.0(6) .
C25 C20 C19 110.5(5) .
C20 C21 C22 120.7(7) .
C23 C22 C21 117.7(6) .
C23 C22 C32 124.1(6) .
C21 C22 C32 118.2(6) .
C24 C23 C22 122.6(7) .
C23 C24 C25 119.3(7) .
C24 C25 C20 119.4(6) .
C24 C25 C26 131.8(7) .
C20 C25 C26 108.8(6) .
C27 C26 C31 119.0(6) .
C27 C26 C25 133.0(7) .
C31 C26 C25 107.9(6) .
C26 C27 C28 120.3(7) .
C29 C28 C27 121.1(6) .
C28 C29 C30 118.2(6) .
C28 C29 C36 122.2(6) .
C30 C29 C36 119.6(6) .
C31 C30 C29 121.2(6) .
C30 C31 C26 120.2(6) .
C30 C31 C19 128.8(6) .
C26 C31 C19 111.0(6) .
C34 C32 C22 111.8(7) .
C34 C32 C35 108.0(7) .
C22 C32 C35 112.2(7) .
C34 C32 C33 109.6(8) .
C22 C32 C33 108.3(6) .
C35 C32 C33 106.8(8) .
C38' C36 C38 88(2) .
C38' C36 C39 129.5(17) .
C38 C36 C39 111(2) .
C38' C36 C39' 111.3(15) .
C38 C36 C39' 122(3) .
C39 C36 C39' 20(2) .
C38' C36 C29 110.3(16) .
C38 C36 C29 110.0(15) .
C39 C36 C29 106.4(15) .
C39' C36 C29 112(2) .
C38' C36 C37 24.7(16) .
C38 C36 C37 108.3(14) .
C39 C36 C37 107.6(14) .
C39' C36 C37 88.4(16) .
C29 C36 C37 113.7(16) .
C38' C36 C37' 106.7(17) .
C38 C36 C37' 22(2) .
C39 C36 C37' 90(3) .
C39' C36 C37' 104(2) .
C29 C36 C37' 112(2) .
C37 C36 C37' 123(3) .
C42 C40 O1 123.1(6) 2_665
C42 C40 C41 124.3(6) 2_665
O1 C40 C41 112.5(5) .
C40 C41 C42 114.1(5) .
C40 C41 C19 108.0(5) .
C42 C41 C19 114.4(5) .
C40 C42 C41 121.5(6) 2_665
C46 O2 C43 74(2) .
C44 C43 O2 120(2) .
C45 C44 C43 99(2) .
C46 C45 C44 97.6(18) .
C45 C46 O2 127(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O1 1.826(4) .
Ge1 C1 1.954(7) .
Ge1 C10 1.962(7) .
Ge1 C19 2.001(7) .
O1 C40 1.358(8) .
C1 C2 1.365(11) .
C1 C6 1.411(10) .
C2 C3 1.388(11) .
C2 C7 1.532(11) .
C3 C4 1.367(12) .
C4 C5 1.371(12) .
C4 C8 1.532(11) .
C5 C6 1.387(10) .
C6 C9 1.523(12) .
C10 C15 1.382(10) .
C10 C11 1.423(10) .
C11 C12 1.398(11) .
C11 C16 1.539(11) .
C12 C13 1.341(13) .
C13 C14 1.398(13) .
C13 C17 1.521(11) .
C14 C15 1.396(10) .
C15 C18 1.503(11) .
C19 C20 1.500(9) .
C19 C31 1.522(9) .
C19 C41 1.570(9) .
C20 C21 1.384(9) .
C20 C25 1.412(10) .
C21 C22 1.408(10) .
C22 C23 1.393(11) .
C22 C32 1.517(10) .
C23 C24 1.385(10) .
C24 C25 1.393(10) .
C25 C26 1.458(9) .
C26 C27 1.371(10) .
C26 C31 1.398(10) .
C27 C28 1.384(10) .
C28 C29 1.382(10) .
C29 C30 1.388(10) .
C29 C36 1.552(9) .
C30 C31 1.369(9) .
C32 C34 1.500(11) .
C32 C35 1.541(11) .
C32 C33 1.548(13) .
C36 C38' 1.51(3) .
C36 C38 1.52(3) .
C36 C39 1.527(17) .
C36 C39' 1.535(19) .
C36 C37 1.55(3) .
C36 C37' 1.57(3) .
C40 C42 1.319(9) 2_665
C40 C41 1.494(9) .
C41 C42 1.500(9) .
C42 C40 1.319(9) 2_665
O2 C46 1.56(4) .
O2 C43 1.57(4) .
C43 C44 1.46(3) .
C44 C45 1.45(3) .
C45 C46 1.44(3) .
