#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007826.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_7007826
loop_
_publ_author_name
'Moura, Carolina'
'Vítor, Rute F'
'Maria, Leonor'
'Paulo, António'
'Santos, Isabel C.'
'Santos, Isabel'
_publ_section_title
;
 Rhenium(V) oxocomplexes with novel pyrazolyl-based N4- and N3S-donor
 chelators.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5630
_journal_page_last               5640
_journal_paper_doi               10.1039/b611034g
_journal_year                    2006
_chemical_formula_moiety         'C11 H15 N4 O4 Re S, C11 H15 N4 O3 Re S'
_chemical_formula_sum            'C22 H30 N8 O7 Re2 S2'
_chemical_formula_weight         955.06
_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                89.0390(10)
_cell_angle_beta                 80.1750(10)
_cell_angle_gamma                89.2970(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4388(2)
_cell_length_b                   10.3213(3)
_cell_length_c                   14.9377(3)
_cell_measurement_temperature    130(2)
_cell_volume                     1433.63(6)
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.755
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measurement_device_type  'Bruker-AXS APEX- CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17158
_diffrn_reflns_theta_full        38.88
_diffrn_reflns_theta_max         38.88
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    8.638
_exptl_absorpt_correction_T_max  0.5449
_exptl_absorpt_correction_T_min  0.2769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            carmine
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.082
_refine_diff_density_min         -2.636
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         12499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                9566
_reflns_number_total             12499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611034g.txt
_cod_data_source_block           13
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007826
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
Re1 Re 0.308716(19) 0.772502(17) 0.408333(12) 0.01249(5) Uani 1 1 d . . .
S1 S 0.53351(14) 0.68191(13) 0.37764(9) 0.0201(2) Uani 1 1 d . . .
O1 O 0.2129(4) 0.7540(4) 0.3236(2) 0.0216(8) Uani 1 1 d . . .
N1 N 0.2426(4) 0.6084(4) 0.4904(3) 0.0147(7) Uani 1 1 d . . .
N2 N 0.1700(4) 0.6101(4) 0.5781(3) 0.0138(7) Uani 1 1 d . . .
N3 N 0.2108(4) 0.8851(4) 0.5081(3) 0.0151(7) Uani 1 1 d . . .
N4 N 0.4187(5) 0.9349(4) 0.3820(3) 0.0172(8) Uani 1 1 d . . .
C1 C 0.2346(5) 0.4844(5) 0.4629(4) 0.0171(9) Uani 1 1 d . . .
C2 C 0.1579(5) 0.4108(5) 0.5327(4) 0.0181(9) Uani 1 1 d . . .
H2 H 0.1372 0.3231 0.5309 0.022 Uiso 1 1 calc R . .
C3 C 0.1186(5) 0.4907(5) 0.6044(4) 0.0171(9) Uani 1 1 d . . .
C4 C 0.3030(6) 0.4395(5) 0.3711(4) 0.0241(11) Uani 1 1 d . . .
H4A H 0.2905 0.5047 0.3264 0.036 Uiso 1 1 calc R . .
H4B H 0.2589 0.3605 0.3575 0.036 Uiso 1 1 calc R . .
H4C H 0.4038 0.4245 0.3702 0.036 Uiso 1 1 calc R . .
C5 C 0.0436(6) 0.4605(6) 0.6992(4) 0.0234(11) Uani 1 1 d . . .
H5A H -0.0147 0.5334 0.7223 0.035 Uiso 1 1 calc R . .
H5B H 0.1138 0.4427 0.7374 0.035 Uiso 1 1 calc R . .
H5C H -0.0163 0.3861 0.6985 0.035 Uiso 1 1 calc R . .
C6 C 0.1674(5) 0.7258(5) 0.6329(3) 0.0170(9) Uani 1 1 d . . .
H6A H 0.2642 0.7435 0.6428 0.020 Uiso 1 1 calc R . .
H6B H 0.1084 0.7098 0.6918 0.020 Uiso 1 1 calc R . .
C7 C 0.1091(5) 0.8434(5) 0.5887(3) 0.0155(9) Uani 1 1 d . . .
H7A H 0.0178 0.8224 0.5712 0.019 Uiso 1 1 calc R . .
H7B H 0.0928 0.9135 0.6318 0.019 Uiso 1 1 calc R . .
C8 C 0.2256(6) 1.0176(5) 0.4962(3) 0.0171(9) Uani 1 1 d . . .
C9 C 0.3446(6) 1.0536(5) 0.4193(4) 0.0186(9) Uani 1 1 d . . .
H9A H 0.3048 1.0999 0.3721 0.022 Uiso 1 1 calc R . .
H9B H 0.4123 1.1099 0.4412 0.022 Uiso 1 1 calc R . .
C10 C 0.5580(6) 0.9440(5) 0.3378(3) 0.0190(9) Uani 1 1 d . . .
C11 C 0.6343(6) 0.8159(6) 0.3163(4) 0.0229(11) Uani 1 1 d . . .
H11A H 0.7291 0.8189 0.3329 0.028 Uiso 1 1 calc R . .
H11B H 0.6462 0.8011 0.2515 0.028 Uiso 1 1 calc R . .
O2 O 0.1521(4) 1.0990(4) 0.5415(3) 0.0239(8) Uani 1 1 d . . .
O3 O 0.6192(4) 1.0483(4) 0.3169(3) 0.0237(8) Uani 1 1 d . . .
Re2 Re 0.190071(17) 0.175582(17) 0.149195(11) 0.00981(4) Uani 1 1 d . . .
S2 S -0.03322(12) 0.23782(12) 0.11395(8) 0.0151(2) Uani 1 1 d . . .
O4 O 0.1608(3) 0.1898(4) 0.2629(2) 0.0153(6) Uani 1 1 d . . .
O5 O 0.2519(4) 0.1917(3) -0.0067(2) 0.0146(6) Uani 1 1 d . . .
N6 N 0.1214(4) -0.0024(4) 0.1292(3) 0.0122(7) Uani 1 1 d . . .
N7 N 0.3802(4) 0.0755(4) 0.1265(3) 0.0108(6) Uani 1 1 d . . .
N8 N 0.4405(4) 0.3636(4) 0.1496(3) 0.0141(7) Uani 1 1 d . . .
N9 N 0.3026(4) 0.3557(4) 0.1299(3) 0.0123(7) Uani 1 1 d . . .
C12 C -0.1177(5) 0.0779(5) 0.1256(3) 0.0168(9) Uani 1 1 d . . .
H12A H -0.1814 0.0727 0.1838 0.020 Uiso 1 1 calc R . .
H12B H -0.1760 0.0695 0.0785 0.020 Uiso 1 1 calc R . .
C13 C -0.0127(5) -0.0344(5) 0.1192(3) 0.0145(8) Uani 1 1 d . . .
C14 C 0.2260(5) -0.1085(5) 0.1219(3) 0.0132(8) Uani 1 1 d . . .
H14A H 0.2212 -0.1581 0.0679 0.016 Uiso 1 1 calc R . .
H14B H 0.2042 -0.1659 0.1744 0.016 Uiso 1 1 calc R . .
C15 C 0.3779(5) -0.0530(4) 0.1165(3) 0.0117(7) Uani 1 1 d . . .
C16 C 0.5230(5) 0.1344(5) 0.1239(3) 0.0133(8) Uani 1 1 d . . .
H16A H 0.5620 0.1613 0.0621 0.016 Uiso 1 1 calc R . .
H16B H 0.5884 0.0709 0.1435 0.016 Uiso 1 1 calc R . .
C17 C 0.5100(5) 0.2512(5) 0.1859(3) 0.0151(8) Uani 1 1 d . . .
H17A H 0.4550 0.2269 0.2446 0.018 Uiso 1 1 calc R . .
H17B H 0.6053 0.2755 0.1952 0.018 Uiso 1 1 calc R . .
C18 C 0.4926(5) 0.4842(5) 0.1355(3) 0.0157(9) Uani 1 1 d . . .
C19 C 0.3865(6) 0.5588(5) 0.1036(4) 0.0190(9) Uani 1 1 d . . .
H19 H 0.3917 0.6463 0.0876 0.023 Uiso 1 1 calc R . .
C20 C 0.2718(5) 0.4770(5) 0.1004(3) 0.0165(9) Uani 1 1 d . . .
C21 C 0.1330(5) 0.5088(5) 0.0687(4) 0.0208(10) Uani 1 1 d . . .
H21A H 0.0789 0.4309 0.0671 0.031 Uiso 1 1 calc R . .
H21B H 0.1528 0.5470 0.0089 0.031 Uiso 1 1 calc R . .
H21C H 0.0783 0.5687 0.1097 0.031 Uiso 1 1 calc R . .
C22 C 0.6377(6) 0.5230(5) 0.1537(4) 0.0214(10) Uani 1 1 d . . .
H22A H 0.7073 0.4574 0.1317 0.032 Uiso 1 1 calc R . .
H22B H 0.6338 0.5328 0.2178 0.032 Uiso 1 1 calc R . .
H22C H 0.6647 0.6038 0.1230 0.032 Uiso 1 1 calc R . .
O6 O -0.0493(4) -0.1460(4) 0.1079(3) 0.0206(7) Uani 1 1 d . . .
O7 O 0.4850(3) -0.1270(3) 0.1038(2) 0.0150(6) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 N4 107.04(18) . . ?
O1 Re1 N3 113.44(18) . . ?
N4 Re1 N3 78.93(18) . . ?
O1 Re1 N1 100.74(18) . . ?
N4 Re1 N1 152.19(17) . . ?
N3 Re1 N1 88.98(16) . . ?
O1 Re1 S1 113.18(14) . . ?
N4 Re1 S1 82.15(14) . . ?
N3 Re1 S1 132.98(12) . . ?
N1 Re1 S1 88.27(12) . . ?
C11 S1 Re1 100.59(18) . . ?
C1 N1 N2 105.4(4) . . ?
C1 N1 Re1 127.3(3) . . ?
N2 N1 Re1 125.9(3) . . ?
C3 N2 N1 110.6(4) . . ?
C3 N2 C6 128.2(4) . . ?
N1 N2 C6 120.9(4) . . ?
C8 N3 C7 115.3(4) . . ?
C8 N3 Re1 117.6(3) . . ?
C7 N3 Re1 126.7(3) . . ?
C10 N4 C9 118.5(4) . . ?
C10 N4 Re1 125.8(4) . . ?
C9 N4 Re1 115.6(3) . . ?
N1 C1 C2 109.6(4) . . ?
N1 C1 C4 123.0(5) . . ?
C2 C1 C4 127.4(5) . . ?
C3 C2 C1 107.2(4) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
N2 C3 C2 107.2(5) . . ?
N2 C3 C5 122.7(5) . . ?
C2 C3 C5 130.0(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 112.4(4) . . ?
N2 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C6 110.4(4) . . ?
N3 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N3 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O2 C8 N3 125.2(5) . . ?
O2 C8 C9 122.2(5) . . ?
N3 C8 C9 112.5(4) . . ?
N4 C9 C8 109.3(4) . . ?
N4 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N4 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O3 C10 N4 123.6(5) . . ?
O3 C10 C11 121.5(5) . . ?
N4 C10 C11 115.0(5) . . ?
C10 C11 S1 111.3(4) . . ?
C10 C11 H11A 109.4 . . ?
S1 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
S1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O4 Re2 N6 104.11(17) . . ?
O4 Re2 N7 101.95(16) . . ?
N6 Re2 N7 79.22(15) . . ?
O4 Re2 N9 92.24(16) . . ?
N6 Re2 N9 162.16(15) . . ?
N7 Re2 N9 90.58(15) . . ?
O4 Re2 O5 169.48(15) . . ?
N6 Re2 O5 86.31(14) . . ?
N7 Re2 O5 78.30(14) . . ?
N9 Re2 O5 77.25(14) . . ?
O4 Re2 S2 101.63(11) . . ?
N6 Re2 S2 83.05(11) . . ?
N7 Re2 S2 153.31(11) . . ?
N9 Re2 S2 100.84(11) . . ?
O5 Re2 S2 80.80(9) . . ?
C12 S2 Re2 97.90(15) . . ?
C15 N7 C16 116.6(4) . . ?
C15 N7 Re2 118.9(3) . . ?
C16 N7 Re2 124.5(3) . . ?
C13 N6 C14 115.9(4) . . ?
C13 N6 Re2 126.3(3) . . ?
C14 N6 Re2 117.8(3) . . ?
C18 N8 N9 111.5(4) . . ?
C18 N8 C17 127.3(4) . . ?
N9 N8 C17 121.1(4) . . ?
C20 N9 N8 105.1(4) . . ?
C20 N9 Re2 135.1(3) . . ?
N8 N9 Re2 119.8(3) . . ?
C13 C12 S2 114.3(3) . . ?
C13 C12 H12A 108.7 . . ?
S2 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
S2 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O6 C13 N6 123.5(5) . . ?
O6 C13 C12 121.9(4) . . ?
N6 C13 C12 114.6(4) . . ?
O7 C15 N7 126.1(4) . . ?
O7 C15 C14 119.9(4) . . ?
N7 C15 C14 114.0(4) . . ?
N6 C14 C15 109.4(4) . . ?
N6 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
N6 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N7 C16 C17 110.0(4) . . ?
N7 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
N7 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N8 C17 C16 113.2(4) . . ?
N8 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
N8 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N8 C18 C19 106.7(4) . . ?
N8 C18 C22 123.6(5) . . ?
C19 C18 C22 129.7(5) . . ?
C20 C19 C18 106.7(4) . . ?
C20 C19 H19 126.6 . . ?
C18 C19 H19 126.6 . . ?
N9 C20 C19 109.9(4) . . ?
N9 C20 C21 122.2(5) . . ?
C19 C20 C21 127.9(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O1 1.690(4) . ?
Re1 N4 1.981(4) . ?
Re1 N3 1.997(4) . ?
Re1 N1 2.111(4) . ?
Re1 S1 2.2847(13) . ?
S1 C11 1.830(6) . ?
N1 C1 1.358(6) . ?
N1 N2 1.371(5) . ?
N2 C3 1.357(6) . ?
N2 C6 1.456(6) . ?
N3 C8 1.381(6) . ?
N3 C7 1.468(6) . ?
N4 C10 1.370(7) . ?
N4 C9 1.473(7) . ?
C1 C2 1.385(7) . ?
C1 C4 1.491(7) . ?
C2 C3 1.360(7) . ?
C2 H2 0.9300 . ?
C3 C5 1.501(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.515(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.221(6) . ?
C8 C9 1.509(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O3 1.238(7) . ?
C10 C11 1.511(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
Re2 O4 1.682(3) . ?
Re2 N6 1.999(4) . ?
Re2 N7 2.040(3) . ?
Re2 N9 2.143(4) . ?
Re2 O5 2.306(3) . ?
Re2 S2 2.3379(11) . ?
S2 C12 1.835(5) . ?
N6 C13 1.345(6) . ?
N6 C14 1.458(6) . ?
N7 C15 1.338(6) . ?
N7 C16 1.479(6) . ?
N8 C18 1.344(6) . ?
N8 N9 1.387(5) . ?
N8 C17 1.467(6) . ?
N9 C20 1.364(6) . ?
C12 C13 1.509(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O6 1.229(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O7 1.249(5) . ?
C15 C14 1.540(6) . ?
C16 C17 1.523(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.398(7) . ?
C18 C22 1.501(7) . ?
C19 C20 1.389(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.499(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
