#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/94/4069463.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_4069463
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 (C H Cl3)'
_chemical_formula_sum            'C54 H50 Cl14 Fe2 N4 O4 P2 Pd'
_chemical_formula_weight         1595.32
_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                104.651(2)
_cell_angle_beta                 105.531(2)
_cell_angle_gamma                92.374(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2009(3)
_cell_length_b                   12.6363(4)
_cell_length_c                   14.8709(4)
_cell_measurement_reflns_used    7048
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1600.59(9)
_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_publication_material  '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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30275
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0509
_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)+(0.0542P)²+4.2968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                5753
_reflns_number_total             7351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900209j_si_002.cif
_cod_data_source_block           jt68a
_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        1600.59(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069463
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 0.5000 0.0000 0.0000 0.02382(11) Uani 1 2 d S
Fe Fe 0.25854(6) 0.13080(4) 0.23288(4) 0.02483(14) Uani 1 1 d .
P P 0.48234(11) 0.17885(7) 0.08962(7) 0.0232(2) Uani 1 1 d .
Cl Cl 0.55152(15) -0.05729(9) 0.13789(7) 0.0435(3) Uani 1 1 d .
N1 N 0.2618(4) -0.0290(3) 0.4144(2) 0.0315(7) Uani 1 1 d .
H1N H 0.3415 -0.0270 0.3947 0.039(13) Uiso 1 1 d R
N2 N 0.2524(4) 0.0807(3) 0.6536(3) 0.0434(9) Uani 1 1 d .
H2N H 0.1676 0.0426 0.6427 0.057(17) Uiso 1 1 d R
H3N H 0.2923 0.1332 0.7147 0.076(19) Uiso 1 1 d R
O1 O 0.0445(3) 0.0483(3) 0.4069(2) 0.0384(7) Uani 1 1 d .
O2 O 0.4562(4) 0.1056(3) 0.6023(2) 0.0463(8) Uani 1 1 d .
C1 C 0.4289(4) 0.2077(3) 0.2014(3) 0.0258(7) Uani 1 1 d .
C2 C 0.4885(4) 0.1692(3) 0.2859(3) 0.0269(8) Uani 1 1 d .
H2 H 0.5598 0.1195 0.2924 0.032 Uiso 1 1 calc R
C3 C 0.4187(5) 0.2206(3) 0.3575(3) 0.0322(9) Uani 1 1 d .
H3 H 0.4374 0.2108 0.4193 0.039 Uiso 1 1 calc R
C4 C 0.3155(5) 0.2897(3) 0.3190(3) 0.0356(9) Uani 1 1 d .
H4 H 0.2544 0.3320 0.3508 0.043 Uiso 1 1 calc R
C5 C 0.3224(5) 0.2828(3) 0.2232(3) 0.0320(9) Uani 1 1 d .
H5 H 0.2672 0.3205 0.1818 0.038 Uiso 1 1 calc R
C6 C 0.1346(4) 0.0200(3) 0.2688(3) 0.0301(8) Uani 1 1 d .
C7 C 0.0360(4) 0.0851(4) 0.2196(3) 0.0356(9) Uani 1 1 d .
H7 H -0.0307 0.1291 0.2442 0.043 Uiso 1 1 calc R
C8 C 0.0579(5) 0.0706(4) 0.1269(3) 0.0395(10) Uani 1 1 d .
H8 H 0.0086 0.1039 0.0800 0.047 Uiso 1 1 calc R
C9 C 0.1682(5) -0.0036(3) 0.1177(3) 0.0346(9) Uani 1 1 d .
H9 H 0.2026 -0.0275 0.0634 0.042 Uiso 1 1 calc R
C10 C 0.2174(4) -0.0352(3) 0.2052(3) 0.0291(8) Uani 1 1 d .
H10 H 0.2896 -0.0827 0.2187 0.035 Uiso 1 1 calc R
C11 C 0.1446(4) 0.0154(3) 0.3687(3) 0.0302(8) Uani 1 1 d .
C12 C 0.3512(4) 0.2532(3) 0.0202(3) 0.0251(7) Uani 1 1 d .
C13 C 0.2152(4) 0.1973(3) -0.0454(3) 0.0285(8) Uani 1 1 d .
H13 H 0.1926 0.1223 -0.0539 0.034 Uiso 1 1 calc R
C14 C 0.1134(5) 0.2528(3) -0.0979(3) 0.0343(9) Uani 1 1 d .
H14 H 0.0232 0.2151 -0.1421 0.041 Uiso 1 1 calc R
C15 C 0.1466(5) 0.3650(4) -0.0844(3) 0.0365(9) Uani 1 1 d .
H15 H 0.0785 0.4022 -0.1199 0.044 Uiso 1 1 calc R
C16 C 0.2803(5) 0.4218(3) -0.0185(3) 0.0334(9) Uani 1 1 d .
H16 H 0.3013 0.4971 -0.0089 0.040 Uiso 1 1 calc R
C17 C 0.3831(5) 0.3658(3) 0.0333(3) 0.0303(8) Uani 1 1 d .
H17 H 0.4736 0.4037 0.0770 0.036 Uiso 1 1 calc R
C18 C 0.6664(4) 0.2625(3) 0.1249(3) 0.0280(8) Uani 1 1 d .
C19 C 0.7328(5) 0.3277(4) 0.2180(3) 0.0407(10) Uani 1 1 d .
H19 H 0.6843 0.3298 0.2657 0.049 Uiso 1 1 calc R
C20 C 0.8719(6) 0.3904(4) 0.2409(4) 0.0495(12) Uani 1 1 d .
H20 H 0.9160 0.4339 0.3040 0.059 Uiso 1 1 calc R
C21 C 0.9447(5) 0.3888(4) 0.1718(4) 0.0448(11) Uani 1 1 d .
H21 H 1.0378 0.4311 0.1876 0.054 Uiso 1 1 calc R
C22 C 0.8790(5) 0.3239(4) 0.0783(4) 0.0469(12) Uani 1 1 d .
H22 H 0.9279 0.3230 0.0309 0.056 Uiso 1 1 calc R
C23 C 0.7408(5) 0.2602(4) 0.0544(3) 0.0381(10) Uani 1 1 d .
H23 H 0.6979 0.2159 -0.0086 0.046 Uiso 1 1 calc R
C24 C 0.2680(5) -0.0469(3) 0.5075(3) 0.0345(9) Uani 1 1 d .
H24A H 0.3293 -0.1061 0.5166 0.041 Uiso 1 1 calc R
H24B H 0.1662 -0.0701 0.5075 0.041 Uiso 1 1 calc R
C25 C 0.3338(5) 0.0546(3) 0.5917(3) 0.0323(9) Uani 1 1 d .
C80 C 0.4307(6) 0.6603(4) 0.2679(4) 0.0483(12) Uani 1 1 d .
H80 H 0.4629 0.7296 0.3196 0.058 Uiso 1 1 calc R
Cl81 Cl 0.4216(2) 0.55241(17) 0.31914(17) 0.0964(6) Uani 1 1 d .
Cl82 Cl 0.24987(18) 0.66628(15) 0.19219(13) 0.0743(4) Uani 1 1 d .
Cl83 Cl 0.56025(17) 0.64281(12) 0.19857(11) 0.0652(4) Uani 1 1 d .
C90 C -0.0252(7) 0.7197(5) 0.4643(4) 0.0570(14) Uani 1 1 d .
H90 H -0.0362 0.7966 0.4933 0.068 Uiso 1 1 calc R
Cl91 Cl -0.0003(2) 0.70952(13) 0.35124(11) 0.0722(4) Uani 1 1 d .
Cl92 Cl 0.1311(3) 0.6845(3) 0.5385(2) 0.1644(15) Uani 1 1 d .
Cl93 Cl -0.1928(3) 0.63847(19) 0.45163(15) 0.1072(8) 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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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'
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_655
Cl Pd P 90.40(3) . .
Cl Pd P 89.60(3) 2_655 .
Cl Pd P 89.60(3) . 2_655
Cl Pd P 90.40(3) 2_655 2_655
P Pd P 180.00(5) . 2_655
C1 Fe C6 162.40(16) . .
C1 Fe C10 124.10(15) . .
C6 Fe C10 41.34(16) . .
C1 Fe C5 41.32(15) . .
C6 Fe C5 155.16(16) . .
C10 Fe C5 162.14(16) . .
C1 Fe C9 106.48(16) . .
C6 Fe C9 68.74(16) . .
C10 Fe C9 40.89(16) . .
C5 Fe C9 125.09(16) . .
C1 Fe C2 41.51(14) . .
C6 Fe C2 124.95(16) . .
C10 Fe C2 106.40(16) . .
C5 Fe C2 69.24(16) . .
C9 Fe C2 119.90(17) . .
C1 Fe C8 119.48(17) . .
C6 Fe C8 68.66(17) . .
C10 Fe C8 68.95(18) . .
C5 Fe C8 107.28(18) . .
C9 Fe C8 40.64(18) . .
C2 Fe C8 155.05(17) . .
C1 Fe C7 154.56(16) . .
C6 Fe C7 41.10(17) . .
C10 Fe C7 69.29(17) . .
C5 Fe C7 119.91(18) . .
C9 Fe C7 68.37(17) . .
C2 Fe C7 162.89(16) . .
C8 Fe C7 40.42(17) . .
C1 Fe C4 69.24(16) . .
C6 Fe C4 120.36(16) . .
C10 Fe C4 155.37(16) . .
C5 Fe C4 40.79(15) . .
C9 Fe C4 162.61(18) . .
C2 Fe C4 68.78(17) . .
C8 Fe C4 125.63(19) . .
C7 Fe C4 107.84(18) . .
C1 Fe C3 68.95(15) . .
C6 Fe C3 107.89(16) . .
C10 Fe C3 120.25(16) . .
C5 Fe C3 68.42(16) . .
C9 Fe C3 155.26(18) . .
C2 Fe C3 40.58(16) . .
C8 Fe C3 162.97(18) . .
C7 Fe C3 126.18(17) . .
C4 Fe C3 40.52(17) . .
C1 P C12 101.20(17) . .
C1 P C18 103.14(18) . .
C12 P C18 104.16(17) . .
C1 P Pd 123.35(12) . .
C12 P Pd 113.68(12) . .
C18 P Pd 109.31(13) . .
C11 N1 C24 120.0(3) . .
C11 N1 H1N 115.7 . .
C24 N1 H1N 121.8 . .
C25 N2 H2N 119.6 . .
C25 N2 H3N 121.6 . .
H2N N2 H3N 118.1 . .
C5 C1 C2 107.2(3) . .
C5 C1 P 123.9(3) . .
C2 C1 P 128.7(3) . .
C5 C1 Fe 69.6(2) . .
C2 C1 Fe 69.6(2) . .
P C1 Fe 129.2(2) . .
C3 C2 C1 107.8(3) . .
C3 C2 Fe 70.3(2) . .
C1 C2 Fe 68.9(2) . .
C3 C2 H2 126.1 . .
C1 C2 H2 126.1 . .
Fe C2 H2 126.3 . .
C2 C3 C4 108.7(3) . .
C2 C3 Fe 69.1(2) . .
C4 C3 Fe 69.5(2) . .
C2 C3 H3 125.6 . .
C4 C3 H3 125.6 . .
Fe C3 H3 127.4 . .
C3 C4 C5 107.9(4) . .
C3 C4 Fe 70.0(2) . .
C5 C4 Fe 69.1(2) . .
C3 C4 H4 126.0 . .
C5 C4 H4 126.0 . .
Fe C4 H4 126.4 . .
C4 C5 C1 108.3(4) . .
C4 C5 Fe 70.1(2) . .
C1 C5 Fe 69.1(2) . .
C4 C5 H5 125.8 . .
C1 C5 H5 125.8 . .
Fe C5 H5 126.6 . .
C7 C6 C10 108.1(3) . .
C7 C6 C11 123.3(4) . .
C10 C6 C11 128.6(4) . .
C7 C6 Fe 70.1(2) . .
C10 C6 Fe 69.4(2) . .
C11 C6 Fe 125.6(3) . .
C8 C7 C6 107.8(4) . .
C8 C7 Fe 69.8(2) . .
C6 C7 Fe 68.8(2) . .
C8 C7 H7 126.1 . .
C6 C7 H7 126.1 . .
Fe C7 H7 126.9 . .
C7 C8 C9 108.3(4) . .
C7 C8 Fe 69.8(2) . .
C9 C8 Fe 69.4(2) . .
C7 C8 H8 125.9 . .
C9 C8 H8 125.9 . .
Fe C8 H8 126.5 . .
C8 C9 C10 108.7(4) . .
C8 C9 Fe 70.0(2) . .
C10 C9 Fe 69.3(2) . .
C8 C9 H9 125.6 . .
C10 C9 H9 125.6 . .
Fe C9 H9 126.7 . .
C9 C10 C6 107.1(4) . .
C9 C10 Fe 69.8(2) . .
C6 C10 Fe 69.3(2) . .
C9 C10 H10 126.5 . .
C6 C10 H10 126.5 . .
Fe C10 H10 126.0 . .
O1 C11 N1 121.6(4) . .
O1 C11 C6 120.7(4) . .
N1 C11 C6 117.7(3) . .
C13 C12 C17 119.4(3) . .
C13 C12 P 119.6(3) . .
C17 C12 P 121.0(3) . .
C14 C13 C12 120.3(4) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 119.8(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 120.4(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 119.7(4) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C12 120.3(4) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.8 . .
C19 C18 C23 119.1(4) . .
C19 C18 P 122.5(3) . .
C23 C18 P 118.4(3) . .
C18 C19 C20 120.3(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 120.8(5) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 119.4(4) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C21 C22 C23 120.5(5) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C18 119.9(4) . .
C22 C23 H23 120.1 . .
C18 C23 H23 120.1 . .
N1 C24 C25 113.1(3) . .
N1 C24 H24A 109.0 . .
C25 C24 H24A 109.0 . .
N1 C24 H24B 109.0 . .
C25 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
O2 C25 N2 123.2(4) . .
O2 C25 C24 121.5(4) . .
N2 C25 C24 115.2(4) . .
Cl81 C80 Cl82 109.2(3) . .
Cl81 C80 Cl83 111.1(3) . .
Cl82 C80 Cl83 108.9(3) . .
Cl81 C80 H80 109.2 . .
Cl82 C80 H80 109.2 . .
Cl83 C80 H80 109.2 . .
Cl92 C90 Cl91 110.3(4) . .
Cl92 C90 Cl93 112.3(3) . .
Cl91 C90 Cl93 109.8(3) . .
Cl92 C90 H90 108.1 . .
Cl91 C90 H90 108.1 . .
Cl93 C90 H90 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd Cl 2.2830(9) .
Pd Cl 2.2830(9) 2_655
Pd P 2.3522(9) .
Pd P 2.3522(9) 2_655
Fe C1 2.030(4) .
Fe C6 2.030(4) .
Fe C10 2.032(4) .
Fe C5 2.037(4) .
Fe C9 2.039(4) .
Fe C2 2.040(4) .
Fe C8 2.047(4) .
Fe C7 2.048(4) .
Fe C4 2.049(4) .
Fe C3 2.056(4) .
P C1 1.812(4) .
P C12 1.823(4) .
P C18 1.832(4) .
N1 C11 1.338(5) .
N1 C24 1.444(5) .
N1 H1N 0.8614 .
N2 C25 1.324(5) .
N2 H2N 0.8533 .
N2 H3N 0.9471 .
O1 C11 1.239(5) .
O2 C25 1.225(5) .
C1 C5 1.435(5) .
C1 C2 1.442(5) .
C2 C3 1.420(6) .
C2 H2 0.9300 .
C3 C4 1.422(6) .
C3 H3 0.9300 .
C4 C5 1.424(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.431(6) .
C6 C10 1.434(6) .
C6 C11 1.480(5) .
C7 C8 1.415(6) .
C7 H7 0.9300 .
C8 C9 1.419(6) .
C8 H8 0.9300 .
C9 C10 1.422(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C12 C13 1.393(5) .
C12 C17 1.395(5) .
C13 C14 1.386(5) .
C13 H13 0.9300 .
C14 C15 1.389(6) .
C14 H14 0.9300 .
C15 C16 1.384(6) .
C15 H15 0.9300 .
C16 C17 1.388(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.377(6) .
C18 C23 1.393(6) .
C19 C20 1.388(6) .
C19 H19 0.9300 .
C20 C21 1.366(7) .
C20 H20 0.9300 .
C21 C22 1.379(7) .
C21 H21 0.9300 .
C22 C23 1.386(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.515(6) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C80 Cl81 1.732(5) .
C80 Cl82 1.758(5) .
C80 Cl83 1.759(5) .
C80 H80 0.9800 .
C90 Cl92 1.713(6) .
C90 Cl91 1.731(5) .
C90 Cl93 1.756(6) .
C90 H90 0.9800 .
