#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:56:41 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061594.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_7061594
loop_
_publ_author_name
'Matczak, Piotr'
'Kupfer, Stephan'
'Mlostoń, Grzegorz'
'Buday, Philipp'
'Görls, Helmar'
'Weigand, Wolfgang'
_publ_section_title
;
 Metal--ligand bonding in tricarbonyliron(0) complexes bearing
 thiochalcone ligands
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12924
_journal_page_last               12933
_journal_paper_doi               10.1039/D2NJ01315K
_journal_volume                  46
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H14 Fe2 O4 S'
_chemical_formula_sum            'C20 H14 Fe2 O4 S'
_chemical_formula_weight         462.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.245(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1138(5)
_cell_length_b                   19.2710(9)
_cell_length_c                   7.4050(5)
_cell_measurement_reflns_used    7032
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      2.114
_cell_volume                     902.53(10)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7032
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.114
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Flack x determined using 1806 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.028(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+0.7489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                3951
_reflns_number_total             4039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01315k2.cif
_cod_data_source_block           FO6584_5
_cod_depositor_comments
'Adding full bibliography for 7061593--7061594.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7061594
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.876
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50646(7) 0.42589(2) 0.68034(7) 0.01438(11) Uani 1 1 d . . . . .
Fe2 Fe 0.04807(7) 0.62853(2) 0.25682(7) 0.01322(10) Uani 1 1 d . . . . .
S1 S 0.59445(14) 0.54262(4) 0.69632(14) 0.02075(18) Uani 1 1 d . . . . .
O2 O 0.3005(4) 0.29022(14) 0.5737(5) 0.0299(6) Uani 1 1 d . . . . .
O3 O 0.9355(4) 0.37923(13) 0.9639(4) 0.0304(6) Uani 1 1 d . . . . .
O4 O 0.2890(5) 0.46412(16) 0.9225(5) 0.0397(8) Uani 1 1 d . . . . .
C1 C 0.3663(5) 0.51273(17) 0.4914(5) 0.0165(7) Uani 1 1 d . . . . .
C2 C 0.3917(5) 0.45693(18) 0.3804(5) 0.0155(6) Uani 1 1 d . . . . .
C3 C 0.5949(5) 0.4285(2) 0.4368(5) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.6206(6) 0.36733(19) 0.3380(6) 0.0216(7) Uani 0.661(18) 1 d D U P A 1
C5 C 0.468(3) 0.3272(9) 0.215(3) 0.0261(18) Uani 0.661(18) 1 d D U P A 1
H5 H 0.321305 0.332036 0.174896 0.031 Uiso 0.661(18) 1 calc R U P A 1
C6 C 0.5677(18) 0.2750(7) 0.1553(19) 0.025(2) Uani 0.661(18) 1 d D U P A 1
H6 H 0.499059 0.235982 0.072902 0.030 Uiso 0.661(18) 1 calc R U P A 1
C7 C 0.7727(19) 0.2892(6) 0.2326(15) 0.022(2) Uani 0.661(18) 1 d D U P A 1
H7 H 0.873678 0.264701 0.206602 0.026 Uiso 0.661(18) 1 calc R U P A 1
O1 O 0.812(2) 0.3469(7) 0.359(2) 0.0269(11) Uani 0.661(18) 1 d D U P A 1
C4A C 0.6206(6) 0.36733(19) 0.3380(6) 0.0216(7) Uani 0.339(18) 1 d D U P A 2
C5A C 0.821(6) 0.3467(18) 0.377(6) 0.0269(11) Uani 0.339(18) 1 d D U P A 2
H5A H 0.948114 0.370532 0.461070 0.032 Uiso 0.339(18) 1 calc R U P A 2
C6A C 0.807(5) 0.2854(15) 0.272(3) 0.025(2) Uani 0.339(18) 1 d D U P A 2
H6A H 0.925315 0.259621 0.281011 0.030 Uiso 0.339(18) 1 calc R U P A 2
C7A C 0.603(4) 0.2678(14) 0.155(4) 0.022(2) Uani 0.339(18) 1 d D U P A 2
H7A H 0.548800 0.231977 0.055860 0.026 Uiso 0.339(18) 1 calc R U P A 2
O1A O 0.481(5) 0.3164(13) 0.215(5) 0.0261(18) Uani 0.339(18) 1 d D U P A 2
C8 C 0.1588(5) 0.54364(17) 0.4371(5) 0.0152(6) Uani 1 1 d . . . . .
C9 C 0.1164(6) 0.59824(18) 0.5439(5) 0.0180(7) Uani 1 1 d . . . . .
C10 C -0.1003(6) 0.61589(19) 0.4351(6) 0.0203(7) Uani 1 1 d . . . . .
C11 C -0.1953(6) 0.57250(18) 0.2603(6) 0.0198(7) Uani 1 1 d . . . . .
C12 C -0.0369(6) 0.52801(17) 0.2595(5) 0.0180(7) Uani 1 1 d . . . . .
C13 C 0.2837(6) 0.6606(2) 0.1941(7) 0.0276(8) Uani 1 1 d . . . . .
C14 C 0.1022(7) 0.6405(2) 0.0120(6) 0.0283(9) Uani 1 1 d . . . . .
C15 C -0.0678(6) 0.6833(2) -0.0082(6) 0.0246(8) Uani 1 1 d . . . . .
C16 C 0.0062(6) 0.72889(18) 0.1594(6) 0.0234(8) Uani 1 1 d . . . . .
C17 C 0.2242(6) 0.71562(19) 0.2857(6) 0.0236(8) Uani 1 1 d . . . . .
C18 C 0.3807(5) 0.34306(18) 0.6146(6) 0.0200(7) Uani 1 1 d . . . . .
C19 C 0.7668(6) 0.39523(17) 0.8574(6) 0.0203(7) Uani 1 1 d . . . . .
C20 C 0.3742(7) 0.4470(2) 0.8323(6) 0.0256(8) Uani 1 1 d . . . . .
H13 H 0.412(6) 0.644(2) 0.243(6) 0.023(11) Uiso 1 1 d . . . . .
H9 H 0.215(6) 0.622(2) 0.662(6) 0.022(10) Uiso 1 1 d . . . . .
H2 H 0.266(6) 0.436(2) 0.279(6) 0.014(9) Uiso 1 1 d . . . . .
H11 H -0.339(6) 0.5721(18) 0.150(6) 0.011(9) Uiso 1 1 d . . . . .
H16 H -0.073(7) 0.760(2) 0.185(7) 0.033(13) Uiso 1 1 d . . . . .
H12 H -0.048(6) 0.495(2) 0.165(6) 0.018(10) Uiso 1 1 d . . . . .
H3 H 0.707(6) 0.457(2) 0.491(6) 0.016(10) Uiso 1 1 d . . . . .
H17 H 0.314(7) 0.738(2) 0.412(7) 0.028(11) Uiso 1 1 d . . . . .
H14 H 0.093(9) 0.608(3) -0.069(9) 0.061(18) Uiso 1 1 d . . . . .
H10 H -0.170(7) 0.651(2) 0.474(7) 0.034(13) Uiso 1 1 d . . . . .
H15 H -0.211(8) 0.681(3) -0.113(8) 0.045(14) Uiso 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'
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'
Fe Fe 0.3463 0.8444 '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
C18 Fe1 C19 97.15(15) . . ?
C18 Fe1 C20 91.83(17) . . ?
C19 Fe1 C20 105.86(18) . . ?
C18 Fe1 C2 93.64(15) . . ?
C19 Fe1 C2 129.87(15) . . ?
C20 Fe1 C2 122.59(16) . . ?
C18 Fe1 C1 120.09(14) . . ?
C19 Fe1 C1 138.91(15) . . ?
C20 Fe1 C1 90.68(15) . . ?
C2 Fe1 C1 39.45(13) . . ?
C18 Fe1 C3 95.42(15) . . ?
C19 Fe1 C3 91.14(15) . . ?
C20 Fe1 C3 160.55(15) . . ?
C2 Fe1 C3 39.02(13) . . ?
C1 Fe1 C3 70.08(14) . . ?
C18 Fe1 S1 165.77(11) . . ?
C19 Fe1 S1 96.71(11) . . ?
C20 Fe1 S1 87.45(12) . . ?
C2 Fe1 S1 74.93(10) . . ?
C1 Fe1 S1 45.75(9) . . ?
C3 Fe1 S1 81.10(11) . . ?
C8 Fe2 C13 106.49(15) . . ?
C8 Fe2 C14 120.26(15) . . ?
C13 Fe2 C14 41.20(17) . . ?
C8 Fe2 C12 41.63(14) . . ?
C13 Fe2 C12 124.99(15) . . ?
C14 Fe2 C12 107.21(15) . . ?
C8 Fe2 C9 41.14(13) . . ?
C13 Fe2 C9 119.90(16) . . ?
C14 Fe2 C9 155.73(16) . . ?
C12 Fe2 C9 69.30(14) . . ?
C8 Fe2 C16 161.44(15) . . ?
C13 Fe2 C16 68.40(15) . . ?
C14 Fe2 C16 68.46(16) . . ?
C12 Fe2 C16 155.81(15) . . ?
C9 Fe2 C16 124.60(15) . . ?
C8 Fe2 C15 156.07(15) . . ?
C13 Fe2 C15 68.56(16) . . ?
C14 Fe2 C15 40.61(17) . . ?
C12 Fe2 C15 120.75(15) . . ?
C9 Fe2 C15 161.86(15) . . ?
C16 Fe2 C15 40.50(16) . . ?
C8 Fe2 C17 123.91(15) . . ?
C13 Fe2 C17 40.86(16) . . ?
C14 Fe2 C17 69.08(16) . . ?
C12 Fe2 C17 162.10(15) . . ?
C9 Fe2 C17 106.49(15) . . ?
C16 Fe2 C17 40.70(15) . . ?
C15 Fe2 C17 68.58(15) . . ?
C8 Fe2 C10 68.85(14) . . ?
C13 Fe2 C10 155.11(17) . . ?
C14 Fe2 C10 162.39(17) . . ?
C12 Fe2 C10 68.70(14) . . ?
C9 Fe2 C10 40.56(14) . . ?
C16 Fe2 C10 107.84(15) . . ?
C15 Fe2 C10 125.55(16) . . ?
C17 Fe2 C10 120.12(15) . . ?
C8 Fe2 C11 69.07(14) . . ?
C13 Fe2 C11 162.49(16) . . ?
C14 Fe2 C11 125.24(17) . . ?
C12 Fe2 C11 40.63(14) . . ?
C9 Fe2 C11 68.62(15) . . ?
C16 Fe2 C11 121.12(15) . . ?
C15 Fe2 C11 108.23(15) . . ?
C17 Fe2 C11 155.60(15) . . ?
C10 Fe2 C11 40.70(15) . . ?
C1 S1 Fe1 60.79(11) . . ?
C2 C1 C8 122.0(3) . . ?
C2 C1 S1 116.3(3) . . ?
C8 C1 S1 121.7(2) . . ?
C2 C1 Fe1 68.64(19) . . ?
C8 C1 Fe1 127.8(2) . . ?
S1 C1 Fe1 73.46(12) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 Fe1 71.91(19) . . ?
C3 C2 Fe1 74.02(19) . . ?
C1 C2 H2 117(2) . . ?
C3 C2 H2 122(2) . . ?
Fe1 C2 H2 119(2) . . ?
C2 C3 C4A 121.0(3) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 Fe1 66.96(19) . . ?
C4A C3 Fe1 123.7(3) . . ?
C4 C3 Fe1 123.7(3) . . ?
C2 C3 H3 118(2) . . ?
C4A C3 H3 116(3) . . ?
C4 C3 H3 116(3) . . ?
Fe1 C3 H3 100(3) . . ?
C5 C4 O1 112.4(10) . . ?
C5 C4 C3 125.5(9) . . ?
O1 C4 C3 122.1(6) . . ?
C4 C5 C6 105.3(15) . . ?
C4 C5 H5 127.3 . . ?
C6 C5 H5 127.3 . . ?
C7 C6 C5 109.1(11) . . ?
C7 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
C6 C7 O1 107.2(8) . . ?
C6 C7 H7 126.4 . . ?
O1 C7 H7 126.4 . . ?
C4 O1 C7 105.7(9) . . ?
C5A C4A O1A 106.9(19) . . ?
C5A C4A C3 119.3(15) . . ?
O1A C4A C3 133.5(12) . . ?
C4A C5A C6A 109(2) . . ?
C4A C5A H5A 125.4 . . ?
C6A C5A H5A 125.4 . . ?
C7A C6A C5A 110.4(18) . . ?
C7A C6A H6A 124.8 . . ?
C5A C6A H6A 124.8 . . ?
C6A C7A O1A 105(2) . . ?
C6A C7A H7A 127.6 . . ?
O1A C7A H7A 127.6 . . ?
C4A O1A C7A 108(2) . . ?
C9 C8 C12 107.3(3) . . ?
C9 C8 C1 126.0(3) . . ?
C12 C8 C1 126.5(3) . . ?
C9 C8 Fe2 69.74(19) . . ?
C12 C8 Fe2 69.30(19) . . ?
C1 C8 Fe2 123.1(2) . . ?
C10 C9 C8 108.2(3) . . ?
C10 C9 Fe2 70.1(2) . . ?
C8 C9 Fe2 69.12(19) . . ?
C10 C9 H9 124(2) . . ?
C8 C9 H9 128(2) . . ?
Fe2 C9 H9 123(2) . . ?
C9 C10 C11 108.4(3) . . ?
C9 C10 Fe2 69.33(19) . . ?
C11 C10 Fe2 69.8(2) . . ?
C9 C10 H10 125(3) . . ?
C11 C10 H10 126(3) . . ?
Fe2 C10 H10 127(3) . . ?
C12 C11 C10 108.2(3) . . ?
C12 C11 Fe2 69.00(19) . . ?
C10 C11 Fe2 69.5(2) . . ?
C12 C11 H11 121(2) . . ?
C10 C11 H11 130(2) . . ?
Fe2 C11 H11 124(2) . . ?
C11 C12 C8 107.9(3) . . ?
C11 C12 Fe2 70.4(2) . . ?
C8 C12 Fe2 69.07(19) . . ?
C11 C12 H12 129(3) . . ?
C8 C12 H12 123(3) . . ?
Fe2 C12 H12 125(2) . . ?
C17 C13 C14 108.3(3) . . ?
C17 C13 Fe2 70.2(2) . . ?
C14 C13 Fe2 69.4(2) . . ?
C17 C13 H13 124(3) . . ?
C14 C13 H13 128(3) . . ?
Fe2 C13 H13 127(3) . . ?
C15 C14 C13 107.5(4) . . ?
C15 C14 Fe2 70.0(2) . . ?
C13 C14 Fe2 69.4(2) . . ?
C15 C14 H14 125(4) . . ?
C13 C14 H14 128(4) . . ?
Fe2 C14 H14 124(4) . . ?
C16 C15 C14 108.3(3) . . ?
C16 C15 Fe2 69.7(2) . . ?
C14 C15 Fe2 69.4(2) . . ?
C16 C15 H15 125(3) . . ?
C14 C15 H15 127(3) . . ?
Fe2 C15 H15 125(3) . . ?
C15 C16 C17 108.8(3) . . ?
C15 C16 Fe2 69.8(2) . . ?
C17 C16 Fe2 70.0(2) . . ?
C15 C16 H16 126(3) . . ?
C17 C16 H16 126(3) . . ?
Fe2 C16 H16 124(3) . . ?
C16 C17 C13 107.1(3) . . ?
C16 C17 Fe2 69.3(2) . . ?
C13 C17 Fe2 69.0(2) . . ?
C16 C17 H17 127(3) . . ?
C13 C17 H17 126(3) . . ?
Fe2 C17 H17 125(3) . . ?
O2 C18 Fe1 179.6(3) . . ?
O3 C19 Fe1 175.6(3) . . ?
O4 C20 Fe1 175.8(3) . . ?
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
Fe1 C18 1.785(4) . ?
Fe1 C19 1.809(4) . ?
Fe1 C20 1.813(4) . ?
Fe1 C2 2.073(3) . ?
Fe1 C1 2.116(3) . ?
Fe1 C3 2.165(3) . ?
Fe1 S1 2.3235(9) . ?
Fe2 C8 2.029(3) . ?
Fe2 C13 2.030(4) . ?
Fe2 C14 2.032(4) . ?
Fe2 C12 2.032(3) . ?
Fe2 C9 2.037(3) . ?
Fe2 C16 2.038(4) . ?
Fe2 C15 2.040(4) . ?
Fe2 C17 2.046(3) . ?
Fe2 C10 2.048(3) . ?
Fe2 C11 2.050(4) . ?
S1 C1 1.736(3) . ?
O2 C18 1.139(4) . ?
O3 C19 1.136(4) . ?
O4 C20 1.137(5) . ?
C1 C2 1.414(5) . ?
C1 C8 1.467(4) . ?
C2 C3 1.418(5) . ?
C2 H2 0.96(4) . ?
C3 C4A 1.443(5) . ?
C3 C4 1.443(5) . ?
C3 H3 0.90(4) . ?
C4 C5 1.30(2) . ?
C4 O1 1.356(12) . ?
C5 C6 1.415(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.328(11) . ?
C6 H6 0.9500 . ?
C7 O1 1.399(13) . ?
C7 H7 0.9500 . ?
C4A C5A 1.38(3) . ?
C4A O1A 1.40(2) . ?
C5A C6A 1.39(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.35(2) . ?
C6A H6A 0.9500 . ?
C7A O1A 1.48(2) . ?
C7A H7A 0.9500 . ?
C8 C9 1.429(5) . ?
C8 C12 1.443(5) . ?
C9 C10 1.416(5) . ?
C9 H9 0.95(4) . ?
C10 C11 1.425(5) . ?
C10 H10 0.96(4) . ?
C11 C12 1.418(5) . ?
C11 H11 0.98(4) . ?
C12 H12 0.93(4) . ?
C13 C17 1.423(6) . ?
C13 C14 1.429(6) . ?
C13 H13 0.87(4) . ?
C14 C15 1.413(6) . ?
C14 H14 0.85(6) . ?
C15 C16 1.411(6) . ?
C15 H15 0.96(5) . ?
C16 C17 1.420(5) . ?
C16 H16 0.91(5) . ?
C17 H17 0.96(4) . ?
