#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305742.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_4305742
loop_
_publ_author_name
'Sudip Kumar Ghosh'
'Ranjan Patra'
'Sankar Prasad Rath'
_publ_contact_author_address
;Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208016
INDIA
;
_publ_contact_author_email       sprath@iitk.ac.in
_publ_contact_author_fax         91-512-2597436
_publ_contact_author_name        'Sankar Prasad Rath'
_publ_contact_author_phone       91-512-2597251
_publ_section_title
;
Axial Ligand Coordination in Sterically Strained Vanadyl Porphyrins:
Synthesis, Structure, and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9848
_journal_page_last               9856
_journal_paper_doi               10.1021/ic800714w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C40 H48 N8 O10 V'
_chemical_formula_sum            'C40 H48 N8 O10 V'
_chemical_formula_weight         851.80
_chemical_name_common            VO(tn-OEP)(THF)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3407(14)
_cell_length_b                   22.4467(16)
_cell_length_c                   9.5934(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.4
_cell_volume                     3949.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24179
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0570
_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)+(0.0796P)²+4.4480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                3086
_reflns_number_total             3772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800714w_si_003.cif
_cod_data_source_block           VOOEPthf
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4305742
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
V1 V 0.40697(3) 0.7500 0.60743(6) 0.0208(2) Uani 1 2 d S . .
O1 O 0.34352(13) 0.7500 0.7207(3) 0.0266(6) Uani 1 2 d S . .
O2 O 0.52789(13) 0.60159(12) 0.9843(2) 0.0559(7) Uani 1 1 d . . .
O3 O 0.58309(12) 0.56235(10) 0.8067(3) 0.0508(6) Uani 1 1 d . . .
O4 O 0.22319(14) 0.60181(12) 0.3246(3) 0.0664(8) Uani 1 1 d . . .
O5 O 0.32453(16) 0.56172(13) 0.2599(4) 0.0814(10) Uani 1 1 d . . .
N1 N 0.41766(11) 0.65807(9) 0.5884(2) 0.0233(5) Uani 1 1 d . . .
N2 N 0.49691(16) 0.7500 0.7372(3) 0.0241(7) Uani 1 2 d S . .
N3 N 0.34666(16) 0.7500 0.4249(3) 0.0248(7) Uani 1 2 d S . .
N4 N 0.54190(14) 0.59849(11) 0.8604(3) 0.0400(6) Uani 1 1 d . . .
N5 N 0.28946(17) 0.59903(13) 0.3231(3) 0.0551(8) Uani 1 1 d . A .
C1 C 0.36785(15) 0.62338(12) 0.5196(3) 0.0331(7) Uani 1 1 d . . .
C2 C 0.36408(18) 0.56443(13) 0.5849(4) 0.0464(8) Uani 1 1 d . . .
C3 C 0.41642(16) 0.56291(12) 0.6833(3) 0.0356(7) Uani 1 1 d . A .
C4 C 0.45030(14) 0.62201(11) 0.6860(3) 0.0269(6) Uani 1 1 d . . .
C5 C 0.50664(14) 0.64313(12) 0.7684(3) 0.0278(6) Uani 1 1 d . A .
C6 C 0.53427(14) 0.70122(12) 0.7840(3) 0.0258(6) Uani 1 1 d . . .
C7 C 0.60124(15) 0.71974(13) 0.8523(3) 0.0308(6) Uani 1 1 d . . .
C8 C 0.30225(15) 0.71988(15) 0.2099(3) 0.0382(7) Uani 1 1 d . . .
C9 C 0.32799(15) 0.70125(13) 0.3465(3) 0.0308(6) Uani 1 1 d . A .
C10 C 0.33144(16) 0.64437(13) 0.4017(3) 0.0363(7) Uani 1 1 d . . .
C11 C 0.3007(3) 0.5197(2) 0.5757(6) 0.0487(13) Uani 0.75 1 d P A 1
H11A H 0.2857 0.5086 0.6714 0.058 Uiso 0.75 1 calc PR A 1
H11B H 0.2587 0.5394 0.5304 0.058 Uiso 0.75 1 calc PR A 1
C12 C 0.3191(3) 0.4635(2) 0.4954(6) 0.0656(16) Uani 0.75 1 d P A 1
H12A H 0.2748 0.4396 0.4826 0.098 Uiso 0.75 1 calc PR A 1
H12B H 0.3552 0.4402 0.5476 0.098 Uiso 0.75 1 calc PR A 1
H12C H 0.3392 0.4742 0.4041 0.098 Uiso 0.75 1 calc PR A 1
C11A C 0.3268(8) 0.5095(5) 0.5029(16) 0.037(3) Uani 0.25 1 d P A 2
H11C H 0.3327 0.5137 0.4008 0.044 Uiso 0.25 1 calc PR A 2
H11D H 0.3474 0.4709 0.5331 0.044 Uiso 0.25 1 calc PR A 2
C12A C 0.2450(7) 0.5156(6) 0.5469(18) 0.052(4) Uani 0.25 1 d P A 2
H12D H 0.2183 0.4798 0.5187 0.079 Uiso 0.25 1 calc PR A 2
H12E H 0.2236 0.5505 0.5012 0.079 Uiso 0.25 1 calc PR A 2
H12F H 0.2419 0.5204 0.6482 0.079 Uiso 0.25 1 calc PR A 2
C13 C 0.43150(19) 0.50900(13) 0.7723(4) 0.0479(9) Uani 1 1 d . . .
H13A H 0.3849 0.4888 0.7940 0.057 Uiso 1 1 calc R A .
H13B H 0.4536 0.5219 0.8614 0.057 Uiso 1 1 calc R . .
C14 C 0.4832(2) 0.46458(15) 0.6994(4) 0.0619(11) Uani 1 1 d . A .
H14A H 0.4893 0.4292 0.7582 0.093 Uiso 1 1 calc R . .
H14B H 0.5307 0.4835 0.6844 0.093 Uiso 1 1 calc R . .
H14C H 0.4623 0.4528 0.6095 0.093 Uiso 1 1 calc R . .
C15 C 0.66488(17) 0.68065(16) 0.8925(3) 0.0409(8) Uani 1 1 d . . .
H15A H 0.6469 0.6459 0.9462 0.049 Uiso 1 1 calc R A .
H15B H 0.6986 0.7034 0.9530 0.049 Uiso 1 1 calc R . .
C16 C 0.70573(16) 0.65891(14) 0.7642(3) 0.0403(7) Uani 1 1 d . A .
H16A H 0.7449 0.6319 0.7928 0.061 Uiso 1 1 calc R . .
H16B H 0.7266 0.6931 0.7147 0.061 Uiso 1 1 calc R . .
H16C H 0.6720 0.6378 0.7024 0.061 Uiso 1 1 calc R . .
C17 C 0.2877(2) 0.6810(2) 0.0847(4) 0.0584(11) Uani 1 1 d . . .
H17A H 0.2591 0.7038 0.0154 0.070 Uiso 1 1 calc R . .
H17B H 0.2583 0.6462 0.1137 0.070 Uiso 1 1 calc R . .
C18 C 0.3590(2) 0.6591(2) 0.0165(4) 0.0718(13) Uani 1 1 d . . .
H18A H 0.3474 0.6339 -0.0638 0.108 Uiso 1 1 calc R . .
H18B H 0.3872 0.6361 0.0845 0.108 Uiso 1 1 calc R . .
H18C H 0.3877 0.6935 -0.0144 0.108 Uiso 1 1 calc R . .
O6 O 0.50315(14) 0.7500 0.4372(3) 0.0259(6) Uani 1 2 d S . .
C20 C 0.5862(2) 0.71743(16) 0.2673(5) 0.0614(11) Uani 1 1 d . . .
H20A H 0.6354 0.7008 0.2508 0.074 Uiso 1 1 calc R B .
H20B H 0.5513 0.7008 0.1988 0.074 Uiso 1 1 calc R . .
C19 C 0.5601(5) 0.7079(3) 0.4215(9) 0.056(2) Uani 0.50 1 d P B -1
H19A H 0.5420 0.6668 0.4358 0.067 Uiso 0.50 1 calc PR B -1
H19B H 0.6001 0.7158 0.4883 0.067 Uiso 0.50 1 calc PR B -1
C21 C 0.5145(5) 0.7958(3) 0.3349(10) 0.068(3) Uani 0.50 1 d P . -1
H21A H 0.5156 0.8355 0.3799 0.082 Uiso 0.50 1 calc PR . -1
H21B H 0.4748 0.7954 0.2649 0.082 Uiso 0.50 1 calc PR . -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'
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'
V V 0.3005 0.5294 '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 V1 N2 99.94(13) . . ?
O1 V1 N3 100.74(13) . . ?
N2 V1 N3 159.32(12) . . ?
O1 V1 N1 97.40(6) . . ?
N2 V1 N1 88.72(6) . . ?
N3 V1 N1 88.63(6) . . ?
O1 V1 N1 97.40(6) . 7_575 ?
N2 V1 N1 88.72(6) . 7_575 ?
N3 V1 N1 88.63(6) . 7_575 ?
N1 V1 N1 165.20(12) . 7_575 ?
O1 V1 O6 179.77(11) . . ?
N2 V1 O6 79.83(10) . . ?
N3 V1 O6 79.49(11) . . ?
N1 V1 O6 82.60(6) . . ?
N1 V1 O6 82.60(6) 7_575 . ?
C1 N1 C4 106.5(2) . . ?
C1 N1 V1 122.90(18) . . ?
C4 N1 V1 124.40(17) . . ?
C6 N2 C6 106.4(3) . 7_575 ?
C6 N2 V1 126.71(15) . . ?
C6 N2 V1 126.70(15) 7_575 . ?
C9 N3 C9 105.8(3) . 7_575 ?
C9 N3 V1 126.68(16) . . ?
C9 N3 V1 126.68(16) 7_575 . ?
O2 N4 O3 125.5(3) . . ?
O2 N4 C5 116.7(2) . . ?
O3 N4 C5 117.8(3) . . ?
O4 N5 O5 124.7(3) . . ?
O4 N5 C10 118.5(3) . . ?
O5 N5 C10 116.8(3) . . ?
N1 C1 C10 121.2(3) . . ?
N1 C1 C2 109.8(3) . . ?
C10 C1 C2 128.9(3) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 C11 124.2(3) . . ?
C1 C2 C11 126.9(3) . . ?
C3 C2 C11A 128.6(5) . . ?
C1 C2 C11A 120.1(6) . . ?
C11 C2 C11A 32.2(5) . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 C13 123.3(3) . . ?
C4 C3 C13 129.8(3) . . ?
N1 C4 C5 120.8(2) . . ?
N1 C4 C3 109.7(2) . . ?
C5 C4 C3 129.5(3) . . ?
C4 C5 C6 130.3(2) . . ?
C4 C5 N4 115.7(2) . . ?
C6 C5 N4 113.9(2) . . ?
N2 C6 C5 121.8(2) . . ?
N2 C6 C7 110.0(2) . . ?
C5 C6 C7 128.1(2) . . ?
C7 C7 C6 106.62(15) 7_575 . ?
C7 C7 C15 125.52(18) 7_575 . ?
C6 C7 C15 127.0(3) . . ?
C8 C8 C9 106.72(17) 7_575 . ?
C8 C8 C17 125.3(2) 7_575 . ?
C9 C8 C17 127.5(3) . . ?
N3 C9 C10 121.0(3) . . ?
N3 C9 C8 110.3(3) . . ?
C10 C9 C8 128.7(3) . . ?
C9 C10 C1 130.1(3) . . ?
C9 C10 N5 114.5(3) . . ?
C1 C10 N5 115.4(3) . . ?
C12 C11 C2 113.8(5) . . ?
C12 C11 H11A 108.8 . . ?
C2 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12A C11A C2 102.0(10) . . ?
C12A C11A H11C 111.4 . . ?
C2 C11A H11C 111.4 . . ?
C12A C11A H11D 111.4 . . ?
C2 C11A H11D 111.4 . . ?
H11C C11A H11D 109.2 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C3 C13 C14 112.0(3) . . ?
C3 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C3 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C16 111.1(2) . . ?
C7 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C7 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 C18 111.8(3) . . ?
C8 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C8 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O6 C19 83.7(8) . 7_575 ?
C19 O6 C21 49.0(5) . 7_575 ?
C19 O6 C21 107.4(4) 7_575 7_575 ?
C19 O6 C21 107.4(4) . . ?
C19 O6 C21 49.0(5) 7_575 . ?
C21 O6 C21 91.4(8) 7_575 . ?
C19 O6 V1 127.8(3) . . ?
C19 O6 V1 127.8(3) 7_575 . ?
C21 O6 V1 124.8(3) 7_575 . ?
C21 O6 V1 124.8(3) . . ?
C20 C20 C21 101.5(3) 7_575 7_575 ?
C20 C20 C19 97.8(3) 7_575 . ?
C21 C20 C19 45.3(5) 7_575 . ?
C20 C20 H20A 112.2 7_575 . ?
C21 C20 H20A 142.8 7_575 . ?
C19 C20 H20A 112.2 . . ?
C20 C20 H20B 112.2 7_575 . ?
C21 C20 H20B 69.2 7_575 . ?
C19 C20 H20B 112.2 . . ?
H20A C20 H20B 109.8 . . ?
O6 C19 C20 103.5(5) . . ?
O6 C19 H19A 111.1 . . ?
C20 C19 H19A 111.1 . . ?
O6 C19 H19B 111.1 . . ?
C20 C19 H19B 111.1 . . ?
H19A C19 H19B 109.0 . . ?
O6 C21 C20 106.3(5) . 7_575 ?
O6 C21 H21A 110.5 . . ?
C20 C21 H21A 110.5 7_575 . ?
O6 C21 H21B 110.5 . . ?
C20 C21 H21B 110.5 7_575 . ?
H21A C21 H21B 108.7 . . ?
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
V1 O1 1.592(3) . ?
V1 N2 2.066(3) . ?
V1 N3 2.071(3) . ?
V1 N1 2.081(2) . ?
V1 N1 2.081(2) 7_575 ?
V1 O6 2.404(3) . ?
O2 N4 1.218(3) . ?
O3 N4 1.223(3) . ?
O4 N5 1.217(4) . ?
O5 N5 1.217(4) . ?
N1 C1 1.370(3) . ?
N1 C4 1.375(3) . ?
N2 C6 1.367(3) . ?
N2 C6 1.368(3) 7_575 ?
N3 C9 1.372(3) . ?
N3 C9 1.372(3) 7_575 ?
N4 C5 1.484(3) . ?
N5 C10 1.482(4) . ?
C1 C10 1.396(4) . ?
C1 C2 1.466(4) . ?
C2 C3 1.347(5) . ?
C2 C11 1.538(5) . ?
C2 C11A 1.614(12) . ?
C3 C4 1.465(4) . ?
C3 C13 1.506(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.407(4) . ?
C6 C7 1.453(4) . ?
C7 C7 1.359(6) 7_575 ?
C7 C15 1.510(4) . ?
C8 C8 1.352(7) 7_575 ?
C8 C9 1.454(4) . ?
C8 C17 1.509(4) . ?
C9 C10 1.384(4) . ?
C11 C12 1.518(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11A C12A 1.564(19) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 C14 1.543(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.522(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.542(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O6 C19 1.416(7) . ?
O6 C19 1.416(7) 7_575 ?
O6 C21 1.436(7) 7_575 ?
O6 C21 1.436(7) . ?
C20 C20 1.462(7) 7_575 ?
C20 C21 1.496(8) 7_575 ?
C20 C19 1.569(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C20 1.496(8) 7_575 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
