#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/94/4069462.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_4069462
loop_
_publ_author_name
'Tauchman, Jiří'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Phosphinoferrocenyl Carboxamides Bearing Glycine Pendant Groups:
 Synthesis, Palladium(II) Complexes, and Catalytic Use in Polar and
 Aqueous Reaction Media
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3288
_journal_paper_doi               10.1021/om900209j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C50 H46 Cl2 Fe2 N4 O4 P2 Pd, 4 (C2 H4 O2)'
_chemical_formula_sum            'C58 H62 Cl2 Fe2 N4 O12 P2 Pd'
_chemical_formula_weight         1358.06
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.067(3)
_cell_angle_beta                 93.042(2)
_cell_angle_gamma                111.947(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4105(4)
_cell_length_b                   9.7835(3)
_cell_length_c                   17.7049(8)
_cell_measurement_reflns_used    6427
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1455.60(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω and π scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26875
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0413
_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)+(0.0250P)²+1.5138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                4649
_reflns_number_total             6660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900209j_si_002.cif
_cod_data_source_block           jt68
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom+difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1455.60(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069462
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
Pd Pd 0.0000 0.0000 0.0000 0.02255(10) Uani 1 2 d S
Cl Cl -0.21233(9) -0.04740(10) 0.06384(5) 0.0371(2) Uani 1 1 d .
Fe Fe 0.32822(5) 0.05754(5) 0.20787(3) 0.02574(12) Uani 1 1 d .
P P 0.15399(9) 0.22022(8) 0.09805(5) 0.02183(18) Uani 1 1 d .
O1 O 0.5327(3) 0.0213(3) 0.39092(14) 0.0406(6) Uani 1 1 d .
O2 O 0.6261(3) 0.4224(3) 0.44726(15) 0.0454(7) Uani 1 1 d .
N1 N 0.3788(3) 0.1455(3) 0.42594(16) 0.0333(7) Uani 1 1 d .
H1N H 0.3041 0.1732 0.4143 0.039(11) Uiso 1 1 d R
N2 N 0.6810(4) 0.4500(4) 0.57692(18) 0.0460(8) Uani 1 1 d .
H2N H 0.7401 0.5499 0.5914 0.081(16) Uiso 1 1 d R
H3N H 0.6463 0.4003 0.6170 0.055(12) Uiso 1 1 d R
C1 C 0.3211(3) 0.2097(3) 0.14736(18) 0.0238(7) Uani 1 1 d .
C2 C 0.3910(3) 0.2875(3) 0.22756(19) 0.0264(7) Uani 1 1 d .
H2 H 0.3553 0.3479 0.2634 0.032 Uiso 1 1 calc R
C3 C 0.5230(4) 0.2566(4) 0.2426(2) 0.0339(8) Uani 1 1 d .
H3 H 0.5893 0.2932 0.2901 0.041 Uiso 1 1 calc R
C4 C 0.5377(4) 0.1602(4) 0.1732(2) 0.0369(9) Uani 1 1 d .
H4 H 0.6152 0.1230 0.1672 0.044 Uiso 1 1 calc R
C5 C 0.4135(4) 0.1304(4) 0.1144(2) 0.0314(8) Uani 1 1 d .
H5 H 0.3952 0.0698 0.0633 0.038 Uiso 1 1 calc R
C6 C 0.3090(4) -0.0356(3) 0.29996(19) 0.0299(7) Uani 1 1 d .
C7 C 0.3383(4) -0.1317(4) 0.23380(19) 0.0333(8) Uani 1 1 d .
H7 H 0.4228 -0.1592 0.2320 0.040 Uiso 1 1 calc R
C8 C 0.2154(4) -0.1768(3) 0.1718(2) 0.0341(8) Uani 1 1 d .
H8 H 0.2053 -0.2399 0.1221 0.041 Uiso 1 1 calc R
C9 C 0.1109(4) -0.1107(3) 0.19747(19) 0.0303(8) Uani 1 1 d .
H9 H 0.0208 -0.1223 0.1676 0.036 Uiso 1 1 calc R
C10 C 0.1661(4) -0.0232(4) 0.27675(19) 0.0306(8) Uani 1 1 d .
H10 H 0.1188 0.0319 0.3079 0.037 Uiso 1 1 calc R
C11 C 0.4159(4) 0.0453(4) 0.3747(2) 0.0307(8) Uani 1 1 d .
C12 C 0.0690(3) 0.2938(3) 0.18028(18) 0.0236(7) Uani 1 1 d .
C13 C -0.0165(3) 0.1969(4) 0.22275(19) 0.0278(7) Uani 1 1 d .
H13 H -0.0332 0.0940 0.2083 0.033 Uiso 1 1 calc R
C14 C -0.0772(4) 0.2525(4) 0.2866(2) 0.0351(8) Uani 1 1 d .
H14 H -0.1351 0.1866 0.3145 0.042 Uiso 1 1 calc R
C15 C -0.0523(4) 0.4038(4) 0.3087(2) 0.0401(9) Uani 1 1 d .
H15 H -0.0936 0.4406 0.3515 0.048 Uiso 1 1 calc R
C16 C 0.0340(4) 0.5023(4) 0.2677(2) 0.0405(9) Uani 1 1 d .
H16 H 0.0521 0.6055 0.2833 0.049 Uiso 1 1 calc R
C17 C 0.0937(4) 0.4473(4) 0.2033(2) 0.0318(8) Uani 1 1 d .
H17 H 0.1505 0.5136 0.1754 0.038 Uiso 1 1 calc R
C18 C 0.2308(4) 0.3812(3) 0.05559(18) 0.0267(7) Uani 1 1 d .
C19 C 0.3751(4) 0.4993(4) 0.0849(2) 0.0354(8) Uani 1 1 d .
H19 H 0.4378 0.4958 0.1262 0.043 Uiso 1 1 calc R
C20 C 0.4254(5) 0.6225(4) 0.0523(3) 0.0474(10) Uani 1 1 d .
H20 H 0.5227 0.7009 0.0714 0.057 Uiso 1 1 calc R
C21 C 0.3320(5) 0.6291(5) -0.0081(3) 0.0527(12) Uani 1 1 d .
H21 H 0.3654 0.7128 -0.0291 0.063 Uiso 1 1 calc R
C22 C 0.1903(5) 0.5130(4) -0.0372(2) 0.0494(11) Uani 1 1 d .
H22 H 0.1278 0.5172 -0.0783 0.059 Uiso 1 1 calc R
C23 C 0.1395(4) 0.3892(4) -0.0056(2) 0.0356(8) Uani 1 1 d .
H23 H 0.0429 0.3105 -0.0258 0.043 Uiso 1 1 calc R
C24 C 0.4669(4) 0.2262(4) 0.5030(2) 0.0353(8) Uani 1 1 d .
H24A H 0.5079 0.1605 0.5218 0.042 Uiso 1 1 calc R
H24B H 0.3976 0.2468 0.5383 0.042 Uiso 1 1 calc R
C25 C 0.5998(4) 0.3755(4) 0.5066(2) 0.0349(8) Uani 1 1 d .
O81 O 0.5099(3) 0.6591(3) 0.30382(15) 0.0428(6) Uani 1 1 d .
O82 O 0.6964(3) 0.8864(3) 0.31484(16) 0.0487(7) Uani 1 1 d .
H8O H 0.6104 0.9221 0.3203 0.099(18) Uiso 1 1 d R
C81 C 0.6360(4) 0.7352(4) 0.2906(2) 0.0359(8) Uani 1 1 d .
C82 C 0.7363(4) 0.6729(4) 0.2453(3) 0.0506(11) Uani 1 1 d .
H82A H 0.6941 0.5637 0.2356 0.076 Uiso 1 1 calc R
H82B H 0.8387 0.7153 0.2747 0.076 Uiso 1 1 calc R
H82C H 0.7411 0.6993 0.1962 0.076 Uiso 1 1 calc R
O91 O 0.1130(3) 0.2326(3) 0.43986(16) 0.0472(7) Uani 1 1 d .
O92 O 0.1353(3) 0.3464(3) 0.56526(17) 0.0604(8) Uani 1 1 d .
H9O H 0.2213 0.4216 0.5526 0.11(2) Uiso 1 1 d R
C91 C 0.0581(4) 0.2417(4) 0.5000(2) 0.0429(9) Uani 1 1 d .
C92 C -0.0973(5) 0.1355(5) 0.5093(3) 0.0712(14) Uani 1 1 d .
H92A H -0.1381 0.0497 0.4638 0.107 Uiso 1 1 calc R
H92B H -0.1659 0.1879 0.5152 0.107 Uiso 1 1 calc R
H92C H -0.0881 0.1003 0.5550 0.107 Uiso 1 1 calc 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
Cl Pd Cl 180.00(4) 2 .
Cl Pd P 86.33(3) 2 .
Cl Pd P 93.67(3) . .
Cl Pd P 93.67(3) 2 2
Cl Pd P 86.33(3) . 2
P Pd P 180.00(6) . 2
C6 Fe C5 159.57(13) . .
C6 Fe C1 156.54(13) . .
C5 Fe C1 41.18(12) . .
C6 Fe C7 41.37(13) . .
C5 Fe C7 122.88(14) . .
C1 Fe C7 161.80(13) . .
C6 Fe C2 119.60(13) . .
C5 Fe C2 68.92(14) . .
C1 Fe C2 41.27(12) . .
C7 Fe C2 153.51(13) . .
C6 Fe C10 41.50(13) . .
C5 Fe C10 157.60(13) . .
C1 Fe C10 122.49(13) . .
C7 Fe C10 69.27(14) . .
C2 Fe C10 109.13(13) . .
C6 Fe C4 122.13(14) . .
C5 Fe C4 40.64(13) . .
C1 Fe C4 68.81(12) . .
C7 Fe C4 104.30(14) . .
C2 Fe C4 68.28(14) . .
C10 Fe C4 161.08(14) . .
C6 Fe C3 105.23(13) . .
C5 Fe C3 68.42(14) . .
C1 Fe C3 68.72(13) . .
C7 Fe C3 117.67(14) . .
C2 Fe C3 40.33(13) . .
C10 Fe C3 125.46(14) . .
C4 Fe C3 40.49(14) . .
C6 Fe C9 68.82(13) . .
C5 Fe C9 122.20(13) . .
C1 Fe C9 110.56(12) . .
C7 Fe C9 68.23(14) . .
C2 Fe C9 128.72(13) . .
C10 Fe C9 40.56(12) . .
C4 Fe C9 155.14(15) . .
C3 Fe C9 164.15(14) . .
C6 Fe C8 68.58(13) . .
C5 Fe C8 107.80(14) . .
C1 Fe C8 127.02(13) . .
C7 Fe C8 40.41(13) . .
C2 Fe C8 165.37(13) . .
C10 Fe C8 68.12(14) . .
C4 Fe C8 119.17(15) . .
C3 Fe C8 153.12(14) . .
C9 Fe C8 40.01(13) . .
C1 P C18 105.51(14) . .
C1 P C12 102.36(14) . .
C18 P C12 102.92(14) . .
C1 P Pd 114.72(10) . .
C18 P Pd 109.79(11) . .
C12 P Pd 120.03(10) . .
C11 N1 C24 122.7(3) . .
C11 N1 H1N 123.1 . .
C24 N1 H1N 114.1 . .
C25 N2 H2N 124.2 . .
C25 N2 H3N 114.4 . .
H2N N2 H3N 118.1 . .
C5 C1 C2 106.9(3) . .
C5 C1 P 127.5(2) . .
C2 C1 P 125.5(2) . .
C5 C1 Fe 69.22(17) . .
C2 C1 Fe 69.42(16) . .
P C1 Fe 128.61(15) . .
C3 C2 C1 108.3(3) . .
C3 C2 Fe 70.20(18) . .
C1 C2 Fe 69.31(16) . .
C3 C2 H2 125.9 . .
C1 C2 H2 125.9 . .
Fe C2 H2 126.2 . .
C2 C3 C4 108.5(3) . .
C2 C3 Fe 69.47(17) . .
C4 C3 Fe 69.74(19) . .
C2 C3 H3 125.8 . .
C4 C3 H3 125.8 . .
Fe C3 H3 126.6 . .
C5 C4 C3 108.1(3) . .
C5 C4 Fe 69.08(18) . .
C3 C4 Fe 69.76(18) . .
C5 C4 H4 126.0 . .
C3 C4 H4 126.0 . .
Fe C4 H4 126.8 . .
C4 C5 C1 108.3(3) . .
C4 C5 Fe 70.28(19) . .
C1 C5 Fe 69.60(17) . .
C4 C5 H5 125.9 . .
C1 C5 H5 125.9 . .
Fe C5 H5 125.8 . .
C7 C6 C10 107.5(3) . .
C7 C6 C11 124.8(3) . .
C10 C6 C11 127.5(3) . .
C7 C6 Fe 69.83(18) . .
C10 C6 Fe 69.88(17) . .
C11 C6 Fe 121.4(2) . .
C8 C7 C6 107.6(3) . .
C8 C7 Fe 70.54(18) . .
C6 C7 Fe 68.80(17) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
Fe C7 H7 126.0 . .
C9 C8 C7 108.9(3) . .
C9 C8 Fe 69.95(18) . .
C7 C8 Fe 69.05(18) . .
C9 C8 H8 125.5 . .
C7 C8 H8 125.5 . .
Fe C8 H8 127.1 . .
C8 C9 C10 108.5(3) . .
C8 C9 Fe 70.04(18) . .
C10 C9 Fe 69.14(17) . .
C8 C9 H9 125.7 . .
C10 C9 H9 125.7 . .
Fe C9 H9 126.7 . .
C9 C10 C6 107.4(3) . .
C9 C10 Fe 70.30(18) . .
C6 C10 Fe 68.62(18) . .
C9 C10 H10 126.3 . .
C6 C10 H10 126.3 . .
Fe C10 H10 126.4 . .
O1 C11 N1 120.8(3) . .
O1 C11 C6 122.7(3) . .
N1 C11 C6 116.4(3) . .
C13 C12 C17 118.8(3) . .
C13 C12 P 120.0(2) . .
C17 C12 P 121.1(2) . .
C14 C13 C12 120.5(3) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C13 120.2(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.1(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C12 120.4(3) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.8 . .
C23 C18 C19 119.0(3) . .
C23 C18 P 118.7(2) . .
C19 C18 P 122.2(2) . .
C20 C19 C18 119.8(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C21 C20 C19 120.2(4) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C22 C21 C20 120.1(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.2(4) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C18 120.6(3) . .
C22 C23 H23 119.7 . .
C18 C23 H23 119.7 . .
N1 C24 C25 114.4(3) . .
N1 C24 H24A 108.7 . .
C25 C24 H24A 108.7 . .
N1 C24 H24B 108.7 . .
C25 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O2 C25 N2 124.0(3) . .
O2 C25 C24 121.3(3) . .
N2 C25 C24 114.7(3) . .
C81 O82 H8O 108.6 . .
O81 C81 O82 121.9(3) . .
O81 C81 C82 124.9(3) . .
O82 C81 C82 113.2(3) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C91 O92 H9O 108.3 . .
O91 C91 O92 121.9(4) . .
O91 C91 C92 124.6(4) . .
O92 C91 C92 113.4(4) . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd Cl 2.2955(8) 2
Pd Cl 2.2955(8) .
Pd P 2.3374(8) .
Pd P 2.3374(8) 2
Fe C6 2.025(3) .
Fe C5 2.034(3) .
Fe C1 2.039(3) .
Fe C7 2.039(3) .
Fe C2 2.040(3) .
Fe C10 2.042(3) .
Fe C4 2.049(3) .
Fe C3 2.050(3) .
Fe C9 2.058(3) .
Fe C8 2.059(3) .
P C1 1.806(3) .
P C18 1.820(3) .
P C12 1.833(3) .
O1 C11 1.239(4) .
O2 C25 1.239(4) .
N1 C11 1.339(4) .
N1 C24 1.441(4) .
N1 H1N 0.8731 .
N2 C25 1.318(4) .
N2 H2N 0.8919 .
N2 H3N 0.9526 .
C1 C5 1.432(4) .
C1 C2 1.438(4) .
C2 C3 1.410(4) .
C2 H2 0.9300 .
C3 C4 1.419(5) .
C3 H3 0.9300 .
C4 C5 1.418(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.436(5) .
C6 C10 1.441(5) .
C6 C11 1.476(5) .
C7 C8 1.415(5) .
C7 H7 0.9300 .
C8 C9 1.408(5) .
C8 H8 0.9300 .
C9 C10 1.421(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C12 C13 1.389(4) .
C12 C17 1.389(4) .
C13 C14 1.387(5) .
C13 H13 0.9300 .
C14 C15 1.367(5) .
C14 H14 0.9300 .
C15 C16 1.382(5) .
C15 H15 0.9300 .
C16 C17 1.385(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C23 1.382(4) .
C18 C19 1.389(4) .
C19 C20 1.388(5) .
C19 H19 0.9300 .
C20 C21 1.377(6) .
C20 H20 0.9300 .
C21 C22 1.365(6) .
C21 H21 0.9300 .
C22 C23 1.381(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.512(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O81 C81 1.210(4) .
O82 C81 1.325(4) .
O82 H8O 0.9947 .
C81 C82 1.482(5) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
O91 C91 1.208(4) .
O92 C91 1.316(5) .
O92 H9O 0.9465 .
C91 C92 1.488(5) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
