#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305495.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_4305495
loop_
_publ_author_name
'Jie-Sheng Huang'
'Guang-Ao Yu'
'Jin Xie'
'Kwok-Ming Wong'
'Nianyong Zhu'
'Chi-Ming Che'
_publ_section_title
;
Primary and Secondary Phosphine Complexes of Iron Porphyrins and Ruthenium
Phthalocyanine: Synthesis, Structure, and P-H Bond Functionalization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9166
_journal_page_last               9181
_journal_paper_doi               10.1021/ic800484k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C72 H42 Cl8 F20 N8 P2 Ru'
_chemical_formula_sum            'C72 H42 Cl8 F20 N8 P2 Ru'
_chemical_formula_weight         1845.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 111.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.205(3)
_cell_length_b                   19.241(4)
_cell_length_c                   15.281(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3624.0(15)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23626
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    ride-on
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0567
_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)+(0.1103P)²+1.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                5273
_reflns_number_total             6836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800484k_si_001_6.cif
_cod_data_source_block           complex_5b
_cod_original_cell_volume        3623.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru1 Ru 0.0000 0.0000 0.0000 0.02320(16) Uani 1 2 d S . .
P1 P 0.09218(8) 0.10775(5) 0.04368(7) 0.0290(2) Uani 1 1 d . . .
F1 F 0.3784(2) -0.04151(18) 0.3222(2) 0.0683(9) Uani 1 1 d . . .
F2 F 0.4921(3) -0.1079(3) 0.4807(2) 0.0967(13) Uani 1 1 d . . .
F3 F 0.4009(3) -0.2156(2) 0.5420(2) 0.0959(13) Uani 1 1 d . . .
F4 F 0.1978(3) -0.25800(17) 0.4392(2) 0.0819(11) Uani 1 1 d . . .
F5 F 0.0847(2) -0.19341(15) 0.2785(2) 0.0600(8) Uani 1 1 d . . .
F6 F -0.1518(2) 0.16553(16) 0.2276(2) 0.0620(8) Uani 1 1 d . . .
F7 F -0.3004(3) 0.2073(2) 0.2981(3) 0.0889(12) Uani 1 1 d . . .
F8 F -0.4861(3) 0.1331(2) 0.2622(3) 0.0944(13) Uani 1 1 d . . .
F9 F -0.5227(3) 0.0194(2) 0.1527(3) 0.0901(12) Uani 1 1 d . . .
F10 F -0.3764(3) -0.02096(17) 0.0773(3) 0.0689(9) Uani 1 1 d . . .
N1 N 0.1467(2) -0.05113(16) 0.0441(2) 0.0266(6) Uani 1 1 d . . .
N2 N -0.0075(3) -0.01118(15) 0.1314(2) 0.0268(7) Uani 1 1 d . . .
N3 N 0.4638(4) 0.1714(3) 0.0147(4) 0.0822(16) Uani 1 1 d . . .
N4 N -0.0952(5) 0.3528(3) -0.0386(5) 0.111(2) Uani 1 1 d . . .
C1 C 0.2077(3) -0.06739(19) -0.0096(3) 0.0277(8) Uani 1 1 d . . .
C2 C 0.3000(3) -0.1079(2) 0.0457(3) 0.0353(9) Uiso 1 1 d . . .
H2 H 0.3540 -0.1252 0.0261 0.042 Uiso 1 1 calc R . .
C3 C 0.2941(3) -0.1160(2) 0.1301(3) 0.0358(9) Uiso 1 1 d . . .
H3 H 0.3429 -0.1406 0.1798 0.043 Uiso 1 1 calc R . .
C4 C 0.1985(3) -0.0801(2) 0.1312(3) 0.0289(8) Uani 1 1 d . . .
C5 C 0.1608(3) -0.0772(2) 0.2064(3) 0.0313(8) Uani 1 1 d . . .
C6 C 0.0669(3) -0.0443(2) 0.2068(2) 0.0308(8) Uani 1 1 d . . .
C7 C 0.0319(4) -0.0391(2) 0.2852(3) 0.0410(10) Uani 1 1 d . . .
H7 H 0.0679 -0.0569 0.3450 0.049 Uiso 1 1 calc R . .
C8 C -0.0617(4) -0.0041(2) 0.2570(3) 0.0413(10) Uani 1 1 d . . .
H8 H -0.1026 0.0068 0.2937 0.050 Uiso 1 1 calc R . .
C9 C -0.0881(3) 0.0139(2) 0.1600(3) 0.0295(8) Uani 1 1 d . . .
C10 C -0.1801(3) 0.04973(19) 0.1032(3) 0.0297(8) Uani 1 1 d . . .
C11 C 0.2270(3) -0.1142(2) 0.2940(3) 0.0384(9) Uani 1 1 d . . .
C12 C 0.3317(4) -0.0951(3) 0.3483(3) 0.0475(11) Uani 1 1 d . . .
C13 C 0.3896(4) -0.1298(3) 0.4304(3) 0.0617(15) Uani 1 1 d . . .
C14 C 0.3451(5) -0.1841(3) 0.4608(3) 0.0614(15) Uani 1 1 d . . .
C15 C 0.2425(5) -0.2046(3) 0.4093(3) 0.0564(13) Uani 1 1 d . . .
C16 C 0.1849(4) -0.1709(2) 0.3271(3) 0.0457(11) Uani 1 1 d . . .
C17 C -0.2597(3) 0.0710(2) 0.1492(3) 0.0344(9) Uani 1 1 d . . .
C18 C -0.2423(4) 0.1283(2) 0.2077(3) 0.0433(10) Uani 1 1 d . . .
C19 C -0.3189(4) 0.1510(3) 0.2450(4) 0.0535(13) Uani 1 1 d . . .
C20 C -0.4114(4) 0.1131(3) 0.2270(4) 0.0584(14) Uani 1 1 d . . .
C21 C -0.4306(4) 0.0552(3) 0.1712(4) 0.0557(13) Uani 1 1 d . . .
C22 C -0.3547(4) 0.0349(3) 0.1330(3) 0.0433(10) Uani 1 1 d . . .
C23 C 0.2089(4) 0.1156(2) 0.0055(3) 0.0435(10) Uani 1 1 d . . .
H23A H 0.2579 0.0774 0.0330 0.052 Uiso 1 1 calc R . .
H23B H 0.1826 0.1093 -0.0619 0.052 Uiso 1 1 calc R . .
C24 C 0.2745(4) 0.1824(3) 0.0282(4) 0.0583(13) Uani 1 1 d . . .
H24A H 0.2341 0.2187 -0.0140 0.070 Uiso 1 1 calc R . .
H24B H 0.2841 0.1966 0.0916 0.070 Uiso 1 1 calc R . .
C25 C 0.3813(4) 0.1758(3) 0.0201(4) 0.0571(13) Uani 1 1 d . . .
C26 C 0.0064(3) 0.1840(2) -0.0061(3) 0.0438(10) Uani 1 1 d . . .
H26A H -0.0090 0.1841 -0.0732 0.053 Uiso 1 1 calc R . .
H26B H -0.0621 0.1773 0.0026 0.053 Uiso 1 1 calc R . .
C27 C 0.0483(4) 0.2566(2) 0.0311(4) 0.0620(14) Uani 1 1 d . . .
H27A H 0.0706 0.2566 0.0989 0.074 Uiso 1 1 calc R . .
H27B H 0.1116 0.2672 0.0153 0.074 Uiso 1 1 calc R . .
C28 C -0.0333(5) 0.3111(3) -0.0074(5) 0.0672(15) Uani 1 1 d . . .
C29 C 0.1493(3) 0.1242(2) 0.1693(3) 0.0366(9) Uani 1 1 d . . .
C30 C 0.2547(4) 0.1058(3) 0.2237(3) 0.0525(12) Uani 1 1 d . . .
H30 H 0.2998 0.0869 0.1950 0.063 Uiso 1 1 calc R . .
C31 C 0.2934(5) 0.1149(3) 0.3190(4) 0.0686(16) Uani 1 1 d . . .
H31 H 0.3649 0.1032 0.3540 0.082 Uiso 1 1 calc R . .
C32 C 0.2283(5) 0.1408(3) 0.3629(4) 0.0713(17) Uani 1 1 d . . .
H32 H 0.2550 0.1471 0.4275 0.086 Uiso 1 1 calc R . .
C33 C 0.1223(5) 0.1577(3) 0.3103(4) 0.0692(16) Uani 1 1 d . . .
H33 H 0.0772 0.1748 0.3401 0.083 Uiso 1 1 calc R . .
C34 C 0.0823(4) 0.1498(3) 0.2148(3) 0.0534(12) Uani 1 1 d . . .
H34 H 0.0106 0.1613 0.1804 0.064 Uiso 1 1 calc R . .
C35 C 0.7637(11) 0.0061(6) 0.4573(15) 0.261(11) Uani 1 1 d . . .
H35A H 0.7831 0.0223 0.5214 0.313 Uiso 1 1 calc R . .
H35B H 0.7769 0.0451 0.4225 0.313 Uiso 1 1 calc R . .
C36 C 0.6036(9) -0.1741(8) 0.2195(7) 0.184(6) Uani 1 1 d . . .
H36A H 0.5734 -0.1293 0.1941 0.221 Uiso 1 1 calc R . .
H36B H 0.5689 -0.2084 0.1717 0.221 Uiso 1 1 calc R . .
Cl1 Cl 0.6431(3) -0.00118(17) 0.4222(3) 0.1711(14) Uani 1 1 d . . .
Cl2 Cl 0.8602(3) -0.05264(18) 0.4613(2) 0.1693(14) Uani 1 1 d . . .
Cl3 Cl 0.5660(2) -0.18979(17) 0.3068(2) 0.1500(11) Uani 1 1 d . . .
Cl4 Cl 0.7411(3) -0.1725(2) 0.2337(2) 0.1779(15) 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
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
N2 Ru1 N2 180.0(2) 3 . ?
N2 Ru1 N1 89.96(12) 3 3 ?
N2 Ru1 N1 90.04(12) . 3 ?
N2 Ru1 N1 90.04(12) 3 . ?
N2 Ru1 N1 89.96(12) . . ?
N1 Ru1 N1 180.00(18) 3 . ?
N2 Ru1 P1 90.93(9) 3 3 ?
N2 Ru1 P1 89.07(9) . 3 ?
N1 Ru1 P1 89.89(9) 3 3 ?
N1 Ru1 P1 90.11(9) . 3 ?
N2 Ru1 P1 89.07(9) 3 . ?
N2 Ru1 P1 90.93(9) . . ?
N1 Ru1 P1 90.11(9) 3 . ?
N1 Ru1 P1 89.89(9) . . ?
P1 Ru1 P1 180.00(5) 3 . ?
C29 P1 C23 104.0(2) . . ?
C29 P1 C26 104.9(2) . . ?
C23 P1 C26 105.3(2) . . ?
C29 P1 Ru1 115.15(14) . . ?
C23 P1 Ru1 112.70(15) . . ?
C26 P1 Ru1 113.71(14) . . ?
C4 N1 C1 106.8(3) . . ?
C4 N1 Ru1 126.4(2) . . ?
C1 N1 Ru1 126.6(2) . . ?
C6 N2 C9 107.3(3) . . ?
C6 N2 Ru1 126.6(2) . . ?
C9 N2 Ru1 126.0(2) . . ?
N1 C1 C10 124.5(3) . 3 ?
N1 C1 C2 109.0(3) . . ?
C10 C1 C2 126.4(3) 3 . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
N1 C4 C5 125.0(3) . . ?
N1 C4 C3 108.5(3) . . ?
C5 C4 C3 126.5(3) . . ?
C6 C5 C4 126.7(3) . . ?
C6 C5 C11 116.6(3) . . ?
C4 C5 C11 116.7(3) . . ?
N2 C6 C5 125.2(3) . . ?
N2 C6 C7 108.7(3) . . ?
C5 C6 C7 126.1(3) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 107.9(4) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C10 125.1(3) . . ?
N2 C9 C8 108.4(3) . . ?
C10 C9 C8 126.5(4) . . ?
C1 C10 C9 127.7(3) 3 . ?
C1 C10 C17 116.3(3) 3 . ?
C9 C10 C17 116.0(3) . . ?
C12 C11 C16 115.6(4) . . ?
C12 C11 C5 123.3(4) . . ?
C16 C11 C5 121.0(4) . . ?
F1 C12 C11 119.8(4) . . ?
F1 C12 C13 118.6(4) . . ?
C11 C12 C13 121.6(5) . . ?
C14 C13 F2 120.6(5) . . ?
C14 C13 C12 121.0(5) . . ?
F2 C13 C12 118.4(5) . . ?
F3 C14 C15 120.5(5) . . ?
F3 C14 C13 120.2(6) . . ?
C15 C14 C13 119.2(4) . . ?
F4 C15 C14 119.6(4) . . ?
F4 C15 C16 120.3(5) . . ?
C14 C15 C16 120.1(5) . . ?
F5 C16 C15 117.9(4) . . ?
F5 C16 C11 119.6(4) . . ?
C15 C16 C11 122.4(5) . . ?
C22 C17 C18 116.5(4) . . ?
C22 C17 C10 121.3(4) . . ?
C18 C17 C10 122.2(4) . . ?
F6 C18 C17 120.2(4) . . ?
F6 C18 C19 117.4(4) . . ?
C17 C18 C19 122.4(4) . . ?
F7 C19 C20 121.1(4) . . ?
F7 C19 C18 120.4(5) . . ?
C20 C19 C18 118.5(4) . . ?
F8 C20 C19 120.1(5) . . ?
F8 C20 C21 119.0(5) . . ?
C19 C20 C21 120.8(4) . . ?
F9 C21 C20 120.1(4) . . ?
F9 C21 C22 120.5(5) . . ?
C20 C21 C22 119.4(4) . . ?
F10 C22 C17 119.5(4) . . ?
F10 C22 C21 118.2(4) . . ?
C17 C22 C21 122.3(4) . . ?
C24 C23 P1 118.2(3) . . ?
C24 C23 H23A 107.8 . . ?
P1 C23 H23A 107.8 . . ?
C24 C23 H23B 107.8 . . ?
P1 C23 H23B 107.8 . . ?
H23A C23 H23B 107.1 . . ?
C25 C24 C23 113.2(4) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N3 C25 C24 179.0(7) . . ?
C27 C26 P1 119.1(3) . . ?
C27 C26 H26A 107.5 . . ?
P1 C26 H26A 107.5 . . ?
C27 C26 H26B 107.5 . . ?
P1 C26 H26B 107.5 . . ?
H26A C26 H26B 107.0 . . ?
C28 C27 C26 112.8(5) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N4 C28 C27 178.4(8) . . ?
C30 C29 C34 118.1(4) . . ?
C30 C29 P1 122.3(3) . . ?
C34 C29 P1 119.3(3) . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.2(5) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 121.1(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C29 119.9(5) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
Cl1 C35 Cl2 130.1(8) . . ?
Cl1 C35 H35A 104.8 . . ?
Cl2 C35 H35A 104.8 . . ?
Cl1 C35 H35B 104.8 . . ?
Cl2 C35 H35B 104.8 . . ?
H35A C35 H35B 105.8 . . ?
Cl3 C36 Cl4 121.0(6) . . ?
Cl3 C36 H36A 107.1 . . ?
Cl4 C36 H36A 107.1 . . ?
Cl3 C36 H36B 107.1 . . ?
Cl4 C36 H36B 107.1 . . ?
H36A C36 H36B 106.8 . . ?
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
Ru1 N2 2.056(3) 3 ?
Ru1 N2 2.056(3) . ?
Ru1 N1 2.058(3) 3 ?
Ru1 N1 2.058(3) . ?
Ru1 P1 2.3754(10) 3 ?
Ru1 P1 2.3754(10) . ?
P1 C29 1.820(4) . ?
P1 C23 1.839(4) . ?
P1 C26 1.843(5) . ?
F1 C12 1.334(6) . ?
F2 C13 1.362(6) . ?
F3 C14 1.339(5) . ?
F4 C15 1.343(6) . ?
F5 C16 1.336(5) . ?
F6 C18 1.332(5) . ?
F7 C19 1.323(6) . ?
F8 C20 1.338(5) . ?
F9 C21 1.337(6) . ?
F10 C22 1.337(5) . ?
N1 C4 1.376(5) . ?
N1 C1 1.378(4) . ?
N2 C6 1.374(5) . ?
N2 C9 1.376(5) . ?
N3 C25 1.125(7) . ?
N4 C28 1.122(8) . ?
C1 C10 1.385(5) 3 ?
C1 C2 1.438(5) . ?
C2 C3 1.329(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.444(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(5) . ?
C5 C6 1.393(5) . ?
C5 C11 1.492(5) . ?
C6 C7 1.435(5) . ?
C7 C8 1.337(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(5) . ?
C10 C1 1.385(5) 3 ?
C10 C17 1.515(5) . ?
C11 C12 1.382(6) . ?
C11 C16 1.399(6) . ?
C12 C13 1.384(7) . ?
C13 C14 1.359(8) . ?
C14 C15 1.359(8) . ?
C15 C16 1.375(6) . ?
C17 C22 1.376(6) . ?
C17 C18 1.385(6) . ?
C18 C19 1.398(6) . ?
C19 C20 1.363(8) . ?
C20 C21 1.371(8) . ?
C21 C22 1.384(6) . ?
C23 C24 1.519(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.464(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.534(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.466(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C30 1.388(6) . ?
C29 C34 1.396(6) . ?
C30 C31 1.370(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.361(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 Cl1 1.494(13) . ?
C35 Cl2 1.689(15) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 Cl3 1.611(10) . ?
C36 Cl4 1.749(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
