#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003749.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_7003749
loop_
_publ_author_name
'Kühnert, Janett'
'Císařová, Ivana'
'Lamač, Martin'
'Štěpnička, Petr'
_publ_section_title
;
 Group-12 metal complexes with isomeric
 1-(diphenylphosphino)-1′-[N-(pyridylmethyl)carbamoyl]ferrocenes:
 coordination polymers vs. finite multinuclear coordination assemblies
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2454
_journal_page_last               2464
_journal_paper_doi               10.1039/b719334c
_journal_year                    2008
_chemical_formula_moiety         'C29 H25 Fe N2 O P, H2 O'
_chemical_formula_sum            'C29 H27 Fe N2 O2 P'
_chemical_formula_weight         522.35
_chemical_name_common
;N-((4-pyridyl)methyl)-1'-
(diphenylphosphino)ferrocenecarboxamide - water (1/1)
;
_chemical_name_systematic
;
N-[(4-pyridyl)methyl]-1'-(diphenylphosphino)ferrocenecarboxamide
- water (1/1)
;
_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                73.52(2)
_cell_angle_beta                 75.81(3)
_cell_angle_gamma                80.84(2)
_cell_formula_units_Z            2
_cell_length_a                   7.499(3)
_cell_length_b                   10.682(3)
_cell_length_c                   16.605(5)
_cell_measurement_reflns_used    8082
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.6
_cell_volume                     1230.8(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford KM4 CCD diffractometer'
_diffrn_measurement_method       'ω and π scans to fill the Ewald sphere'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16816
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0290
_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)+(0.0341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                3571
_reflns_number_total             5119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719334c.txt
_cod_data_source_block           jk8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003749
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
Fe Fe 0.42768(3) -0.15082(2) 0.178819(16) 0.02155(8) Uani 1 1 d . . .
P P 0.42423(6) 0.13595(4) 0.23772(3) 0.02216(12) Uani 1 1 d . . .
N1 N 0.5308(2) -0.31893(13) 0.41653(9) 0.0240(3) Uani 1 1 d . . .
H1N H 0.6525 -0.2999 0.3987 0.038(6) Uiso 1 1 d R . .
N2 N 0.1722(2) 0.01468(15) 0.57898(11) 0.0368(4) Uani 1 1 d . . .
O O 0.27433(17) -0.36876(12) 0.38867(8) 0.0307(3) Uani 1 1 d . . .
C1 C 0.3282(2) 0.03634(15) 0.18915(11) 0.0207(4) Uani 1 1 d . . .
C2 C 0.1990(2) -0.05571(16) 0.23837(12) 0.0250(4) Uani 1 1 d . . .
H2 H 0.1533 -0.0723 0.2974 0.030 Uiso 1 1 calc R . .
C3 C 0.1516(2) -0.11744(17) 0.18291(12) 0.0302(5) Uani 1 1 d . . .
H3 H 0.0691 -0.1810 0.1988 0.036 Uiso 1 1 calc R . .
C4 C 0.2518(2) -0.06563(17) 0.09896(12) 0.0309(5) Uani 1 1 d . . .
H4 H 0.2474 -0.0897 0.0499 0.037 Uiso 1 1 calc R . .
C5 C 0.3602(2) 0.02923(16) 0.10221(11) 0.0238(4) Uani 1 1 d . . .
H5 H 0.4387 0.0784 0.0557 0.029 Uiso 1 1 calc R . .
C6 C 0.5218(2) -0.29917(15) 0.27078(11) 0.0217(4) Uani 1 1 d . . .
C7 C 0.4798(2) -0.34912(16) 0.20727(11) 0.0276(4) Uani 1 1 d . . .
H7 H 0.3940 -0.4085 0.2168 0.033 Uiso 1 1 calc R . .
C8 C 0.5917(3) -0.29242(18) 0.12740(12) 0.0334(5) Uani 1 1 d . . .
H8 H 0.5927 -0.3086 0.0751 0.040 Uiso 1 1 calc R . .
C9 C 0.7015(2) -0.20727(17) 0.13999(11) 0.0292(5) Uani 1 1 d . . .
H9 H 0.7867 -0.1572 0.0975 0.035 Uiso 1 1 calc R . .
C10 C 0.6596(2) -0.21099(16) 0.22867(11) 0.0246(4) Uani 1 1 d . . .
H10 H 0.7127 -0.1642 0.2546 0.029 Uiso 1 1 calc R . .
C11 C 0.4307(2) -0.33162(15) 0.36331(11) 0.0225(4) Uani 1 1 d . . .
C12 C 0.2402(2) 0.27023(16) 0.24384(11) 0.0226(4) Uani 1 1 d . . .
C13 C 0.1178(2) 0.31176(17) 0.18888(12) 0.0303(4) Uani 1 1 d . . .
H13 H 0.1269 0.2701 0.1457 0.036 Uiso 1 1 calc R . .
C14 C -0.0178(3) 0.41450(19) 0.19750(14) 0.0405(5) Uani 1 1 d . . .
H14 H -0.0997 0.4411 0.1605 0.049 Uiso 1 1 calc R . .
C15 C -0.0309(3) 0.47712(19) 0.26106(16) 0.0462(6) Uani 1 1 d . . .
H15 H -0.1199 0.5474 0.2660 0.055 Uiso 1 1 calc R . .
C16 C 0.0868(3) 0.43636(19) 0.31701(15) 0.0459(6) Uani 1 1 d . . .
H16 H 0.0757 0.4776 0.3606 0.055 Uiso 1 1 calc R . .
C17 C 0.2221(3) 0.33359(18) 0.30829(13) 0.0335(5) Uani 1 1 d . . .
H17 H 0.3020 0.3066 0.3462 0.040 Uiso 1 1 calc R . .
C18 C 0.5975(2) 0.21427(16) 0.14588(11) 0.0226(4) Uani 1 1 d . . .
C19 C 0.7651(2) 0.14022(17) 0.12427(11) 0.0237(4) Uani 1 1 d . . .
H19 H 0.7845 0.0545 0.1566 0.028 Uiso 1 1 calc R . .
C20 C 0.9017(2) 0.19178(18) 0.05625(11) 0.0278(4) Uani 1 1 d . . .
H20 H 1.0113 0.1403 0.0425 0.033 Uiso 1 1 calc R . .
C21 C 0.8774(3) 0.31901(19) 0.00828(12) 0.0349(5) Uani 1 1 d . . .
H21 H 0.9689 0.3532 -0.0385 0.042 Uiso 1 1 calc R . .
C22 C 0.7155(3) 0.3955(2) 0.03039(13) 0.0420(5) Uani 1 1 d . . .
H22 H 0.6993 0.4824 -0.0005 0.050 Uiso 1 1 calc R . .
C23 C 0.5779(3) 0.34318(18) 0.09819(13) 0.0361(5) Uani 1 1 d . . .
H23 H 0.4695 0.3956 0.1122 0.043 Uiso 1 1 calc R . .
C24 C 0.4529(3) -0.33577(17) 0.50781(11) 0.0292(4) Uani 1 1 d . . .
H24A H 0.5512 -0.3690 0.5392 0.035 Uiso 1 1 calc R . .
H24B H 0.3651 -0.4011 0.5263 0.035 Uiso 1 1 calc R . .
C25 C 0.3570(2) -0.21142(17) 0.53079(11) 0.0237(4) Uani 1 1 d . . .
C26 C 0.3291(3) -0.09517(18) 0.47048(12) 0.0356(5) Uani 1 1 d . . .
H26 H 0.3718 -0.0900 0.4122 0.043 Uiso 1 1 calc R . .
C27 C 0.2373(3) 0.01338(19) 0.49731(13) 0.0409(5) Uani 1 1 d . . .
H27 H 0.2200 0.0906 0.4555 0.049 Uiso 1 1 calc R . .
C28 C 0.2007(3) -0.09777(19) 0.63699(13) 0.0354(5) Uani 1 1 d . . .
H28 H 0.1573 -0.1001 0.6948 0.042 Uiso 1 1 calc R . .
C29 C 0.2906(2) -0.21032(18) 0.61600(11) 0.0284(4) Uani 1 1 d . . .
H29 H 0.3068 -0.2860 0.6592 0.034 Uiso 1 1 calc R . .
O1W O -0.10028(18) -0.26217(13) 0.38662(9) 0.0444(4) Uani 1 1 d . . .
H1W H 0.0206 -0.2981 0.3905 0.070(8) Uiso 1 1 d R . .
H2W H -0.1061 -0.1817 0.4003 0.094(9) Uiso 1 1 d R . .
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'
P P 0.1023 0.0942 '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
C4 Fe C7 117.93(8) . . ?
C4 Fe C3 40.72(7) . . ?
C7 Fe C3 104.58(8) . . ?
C4 Fe C2 68.32(8) . . ?
C7 Fe C2 123.45(8) . . ?
C3 Fe C2 40.59(7) . . ?
C4 Fe C6 153.53(8) . . ?
C7 Fe C6 41.05(7) . . ?
C3 Fe C6 118.92(8) . . ?
C2 Fe C6 107.42(7) . . ?
C4 Fe C8 106.08(8) . . ?
C7 Fe C8 40.57(7) . . ?
C3 Fe C8 122.69(8) . . ?
C2 Fe C8 159.86(7) . . ?
C6 Fe C8 68.47(7) . . ?
C4 Fe C10 163.19(7) . . ?
C7 Fe C10 68.75(7) . . ?
C3 Fe C10 155.74(7) . . ?
C2 Fe C10 122.45(7) . . ?
C6 Fe C10 40.87(7) . . ?
C8 Fe C10 68.21(8) . . ?
C4 Fe C9 124.98(8) . . ?
C7 Fe C9 68.38(8) . . ?
C3 Fe C9 160.41(7) . . ?
C2 Fe C9 158.37(7) . . ?
C6 Fe C9 68.55(7) . . ?
C8 Fe C9 40.34(7) . . ?
C10 Fe C9 40.64(7) . . ?
C4 Fe C5 40.65(7) . . ?
C7 Fe C5 154.16(7) . . ?
C3 Fe C5 68.42(8) . . ?
C2 Fe C5 68.26(7) . . ?
C6 Fe C5 164.20(7) . . ?
C8 Fe C5 120.92(7) . . ?
C10 Fe C5 127.52(7) . . ?
C9 Fe C5 109.50(8) . . ?
C4 Fe C1 68.57(7) . . ?
C7 Fe C1 161.94(7) . . ?
C3 Fe C1 68.64(7) . . ?
C2 Fe C1 40.78(7) . . ?
C6 Fe C1 126.30(7) . . ?
C8 Fe C1 157.11(7) . . ?
C10 Fe C1 110.17(7) . . ?
C9 Fe C1 123.36(7) . . ?
C5 Fe C1 40.65(7) . . ?
C1 P C12 101.23(8) . . ?
C1 P C18 100.88(8) . . ?
C12 P C18 101.73(8) . . ?
C11 N1 C24 121.21(15) . . ?
C11 N1 H1N 123.3 . . ?
C24 N1 H1N 115.5 . . ?
C27 N2 C28 116.02(16) . . ?
C2 C1 C5 106.78(15) . . ?
C2 C1 P 122.30(13) . . ?
C5 C1 P 130.92(13) . . ?
C2 C1 Fe 68.65(9) . . ?
C5 C1 Fe 69.23(9) . . ?
P C1 Fe 126.38(9) . . ?
C3 C2 C1 108.82(16) . . ?
C3 C2 Fe 69.62(10) . . ?
C1 C2 Fe 70.57(10) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe C2 H2 125.8 . . ?
C2 C3 C4 107.83(17) . . ?
C2 C3 Fe 69.79(10) . . ?
C4 C3 Fe 69.55(11) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe C3 H3 126.2 . . ?
C3 C4 C5 108.33(16) . . ?
C3 C4 Fe 69.74(11) . . ?
C5 C4 Fe 70.37(10) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 125.6 . . ?
C4 C5 C1 108.23(16) . . ?
C4 C5 Fe 68.98(10) . . ?
C1 C5 Fe 70.12(9) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 126.6 . . ?
C10 C6 C7 107.63(15) . . ?
C10 C6 C11 127.28(16) . . ?
C7 C6 C11 125.06(16) . . ?
C10 C6 Fe 69.85(10) . . ?
C7 C6 Fe 69.30(10) . . ?
C11 C6 Fe 124.60(11) . . ?
C8 C7 C6 107.81(16) . . ?
C8 C7 Fe 70.02(10) . . ?
C6 C7 Fe 69.65(9) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.8 . . ?
C9 C8 C7 108.63(16) . . ?
C9 C8 Fe 69.99(10) . . ?
C7 C8 Fe 69.41(10) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 108.14(16) . . ?
C8 C9 Fe 69.67(10) . . ?
C10 C9 Fe 69.68(10) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 107.78(16) . . ?
C9 C10 Fe 69.68(10) . . ?
C6 C10 Fe 69.28(10) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.5 . . ?
O C11 N1 122.84(16) . . ?
O C11 C6 121.85(16) . . ?
N1 C11 C6 115.30(16) . . ?
C13 C12 C17 118.21(17) . . ?
C13 C12 P 124.26(14) . . ?
C17 C12 P 117.53(14) . . ?
C14 C13 C12 120.88(19) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.36(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C23 C18 C19 117.31(16) . . ?
C23 C18 P 124.88(13) . . ?
C19 C18 P 117.76(13) . . ?
C20 C19 C18 121.26(16) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.46(16) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.27(18) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.16(18) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 121.48(17) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
N1 C24 C25 113.83(15) . . ?
N1 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
N1 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C29 116.53(16) . . ?
C26 C25 C24 123.39(16) . . ?
C29 C25 C24 120.07(16) . . ?
C25 C26 C27 119.46(18) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
N2 C27 C26 124.23(18) . . ?
N2 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
N2 C28 C29 123.61(18) . . ?
N2 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
C28 C29 C25 120.15(18) . . ?
C28 C29 H29 119.9 . . ?
C25 C29 H29 119.9 . . ?
H1W O1W H2W 102.2 . . ?
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
Fe C4 2.0289(19) . ?
Fe C7 2.0302(18) . ?
Fe C3 2.031(2) . ?
Fe C2 2.0336(17) . ?
Fe C6 2.0348(18) . ?
Fe C8 2.0383(18) . ?
Fe C10 2.0424(19) . ?
Fe C9 2.0425(19) . ?
Fe C5 2.0473(18) . ?
Fe C1 2.0591(17) . ?
P C1 1.8210(18) . ?
P C12 1.8319(17) . ?
P C18 1.8343(18) . ?
N1 C11 1.337(2) . ?
N1 C24 1.455(2) . ?
N1 H1N 0.9244 . ?
N2 C27 1.327(2) . ?
N2 C28 1.334(2) . ?
O C11 1.233(2) . ?
C1 C2 1.426(2) . ?
C1 C5 1.426(2) . ?
C2 C3 1.410(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.416(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.424(2) . ?
C6 C7 1.425(2) . ?
C6 C11 1.485(2) . ?
C7 C8 1.411(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.419(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.387(3) . ?
C12 C17 1.390(2) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.385(2) . ?
C18 C19 1.399(2) . ?
C19 C20 1.374(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.509(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.379(2) . ?
C25 C29 1.383(2) . ?
C26 C27 1.380(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.373(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
O1W H1W 0.9365 . ?
O1W H2W 0.9422 . ?
