#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:07:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007225.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_7007225
loop_
_publ_author_name
'Malacea, Raluca'
'Daran, Jean-Claude'
'Duckett, Simon B.'
'Dunne, John P.'
'Godard, Cyril'
'Manoury, Eric'
'Poli, Rinaldo'
'Whitwood, Adrian C.'
_publ_section_title
;
 Parahydrogen studies of H2 addition to Ir(I) complexes containing
 chiral phosphine-thioether ligands: implications for catalysis.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3350
_journal_page_last               3359
_journal_paper_doi               10.1039/b601980c
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H29 Cl Fe Ir O P S'
_chemical_formula_sum            'C28 H29 Cl Fe Ir O P S'
_chemical_formula_weight         728.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 95.933(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6773(11)
_cell_length_b                   8.0559(6)
_cell_length_c                   21.5594(17)
_cell_measurement_reflns_used    8034
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.47
_cell_volume                     2535.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19647
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    6.087
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03;(Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.592
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+2.1478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                4101
_reflns_number_total             4479
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b601980c.txt
_cod_data_source_block           StBu
_cod_database_code               7007225
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
Ir1 Ir 0.704250(9) 0.295054(16) 0.810684(6) 0.01558(6) Uani 1 1 d . . .
Cl1 Cl 0.70315(8) 0.13856(12) 0.71758(4) 0.0311(2) Uani 1 1 d . . .
P1 P 0.73557(6) 0.42251(11) 0.90135(4) 0.01414(19) Uani 1 1 d . . .
S2 S 0.74466(6) 0.52663(11) 0.74892(4) 0.01726(19) Uani 1 1 d . . .
C11 C 0.6632(2) 0.1112(5) 0.84925(17) 0.0214(8) Uani 1 1 d . . .
O11 O 0.6348(2) -0.0046(4) 0.87097(13) 0.0333(7) Uani 1 1 d . . .
Fe1 Fe 0.95552(3) 0.50604(6) 0.86644(2) 0.01687(12) Uani 1 1 d . . .
C1 C 0.8336(2) 0.5574(4) 0.90096(16) 0.0152(7) Uani 1 1 d . . .
C2 C 0.8485(3) 0.6696(4) 0.85132(17) 0.0173(8) Uani 1 1 d . . .
C3 C 0.9319(3) 0.7568(5) 0.86964(18) 0.0203(8) Uani 1 1 d . . .
H3 H 0.9584 0.8403 0.8461 0.024 Uiso 1 1 calc R . .
C4 C 0.9681(3) 0.6966(5) 0.92916(18) 0.0214(8) Uani 1 1 d . . .
H4 H 1.0235 0.7323 0.9520 0.026 Uiso 1 1 calc R . .
C5 C 0.9080(2) 0.5753(4) 0.94858(16) 0.0163(7) Uani 1 1 d . . .
H5 H 0.9157 0.5157 0.9868 0.020 Uiso 1 1 calc R . .
C6 C 0.9498(3) 0.2796(5) 0.8218(2) 0.0269(9) Uani 1 1 d . . .
H6 H 0.8972 0.2115 0.8130 0.032 Uiso 1 1 calc R . .
C7 C 0.9795(3) 0.4046(5) 0.78249(18) 0.0294(10) Uani 1 1 d . . .
H7 H 0.9502 0.4360 0.7429 0.035 Uiso 1 1 calc R . .
C8 C 1.0613(3) 0.4752(5) 0.81287(19) 0.0291(9) Uani 1 1 d . . .
H8 H 1.0963 0.5619 0.7971 0.035 Uiso 1 1 calc R . .
C9 C 1.0809(3) 0.3933(5) 0.87047(19) 0.0280(9) Uani 1 1 d . . .
H9 H 1.1318 0.4152 0.9002 0.034 Uiso 1 1 calc R . .
C10 C 1.0123(3) 0.2735(5) 0.8766(2) 0.0282(9) Uani 1 1 d . . .
H10 H 1.0085 0.2016 0.9112 0.034 Uiso 1 1 calc R . .
C21 C 0.7841(3) 0.7084(4) 0.79510(18) 0.0219(8) Uani 1 1 d . . .
H21A H 0.8147 0.7855 0.7681 0.026 Uiso 1 1 calc R . .
H21B H 0.7300 0.7664 0.8086 0.026 Uiso 1 1 calc R . .
C111 C 0.6484(2) 0.5562(4) 0.92973(16) 0.0157(7) Uani 1 1 d . . .
C112 C 0.6706(3) 0.6878(4) 0.97071(18) 0.0209(8) Uani 1 1 d . . .
H112 H 0.7328 0.7104 0.9848 0.025 Uiso 1 1 calc R . .
C113 C 0.6011(3) 0.7855(5) 0.99075(19) 0.0264(9) Uani 1 1 d . . .
H113 H 0.6162 0.8749 1.0187 0.032 Uiso 1 1 calc R . .
C114 C 0.5109(3) 0.7538(5) 0.97050(19) 0.0271(9) Uani 1 1 d . . .
H114 H 0.4638 0.8194 0.9852 0.033 Uiso 1 1 calc R . .
C115 C 0.4887(3) 0.6254(5) 0.92847(18) 0.0263(9) Uani 1 1 d . . .
H115 H 0.4266 0.6055 0.9133 0.032 Uiso 1 1 calc R . .
C116 C 0.5569(2) 0.5271(5) 0.90885(17) 0.0214(8) Uani 1 1 d . . .
H116 H 0.5414 0.4384 0.8807 0.026 Uiso 1 1 calc R . .
C121 C 0.7705(2) 0.2825(4) 0.96671(17) 0.0158(8) Uani 1 1 d . . .
C122 C 0.8183(2) 0.1369(4) 0.95553(17) 0.0183(8) Uani 1 1 d . . .
H122 H 0.8312 0.1114 0.9143 0.022 Uiso 1 1 calc R . .
C123 C 0.8468(3) 0.0296(5) 1.00377(18) 0.0230(8) Uani 1 1 d . . .
H123 H 0.8793 -0.0686 0.9956 0.028 Uiso 1 1 calc R . .
C124 C 0.8282(2) 0.0652(5) 1.06398(18) 0.0234(8) Uani 1 1 d . . .
H124 H 0.8471 -0.0092 1.0970 0.028 Uiso 1 1 calc R . .
C125 C 0.7819(3) 0.2098(5) 1.07599(18) 0.0228(9) Uani 1 1 d . . .
H125 H 0.7699 0.2352 1.1174 0.027 Uiso 1 1 calc R . .
C126 C 0.7530(2) 0.3176(5) 1.02770(17) 0.0197(8) Uani 1 1 d . . .
H126 H 0.7210 0.4161 1.0363 0.024 Uiso 1 1 calc R . .
C211 C 0.6402(2) 0.6149(5) 0.70203(17) 0.0209(8) Uani 1 1 d . . .
C212 C 0.5742(3) 0.6912(6) 0.7437(2) 0.0356(11) Uani 1 1 d . . .
H21C H 0.5181 0.7252 0.7183 0.053 Uiso 1 1 calc R . .
H21D H 0.6028 0.7883 0.7651 0.053 Uiso 1 1 calc R . .
H21E H 0.5592 0.6092 0.7747 0.053 Uiso 1 1 calc R . .
C213 C 0.5939(3) 0.4750(5) 0.66403(18) 0.0265(9) Uani 1 1 d . . .
H21F H 0.5669 0.3971 0.6919 0.040 Uiso 1 1 calc R . .
H21G H 0.6391 0.4169 0.6416 0.040 Uiso 1 1 calc R . .
H21H H 0.5456 0.5205 0.6340 0.040 Uiso 1 1 calc R . .
C214 C 0.6763(3) 0.7409(5) 0.6582(2) 0.0301(10) Uani 1 1 d . . .
H21I H 0.7177 0.6855 0.6318 0.045 Uiso 1 1 calc R . .
H21J H 0.7097 0.8283 0.6826 0.045 Uiso 1 1 calc R . .
H21K H 0.6249 0.7900 0.6318 0.045 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'
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'
S S 0.1246 0.1234 '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'
Ir Ir -1.4442 7.9887 '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
C11 Ir1 P1 91.27(11) . . ?
C11 Ir1 Cl1 88.89(12) . . ?
P1 Ir1 Cl1 167.85(4) . . ?
C11 Ir1 S2 172.73(11) . . ?
P1 Ir1 S2 95.08(3) . . ?
Cl1 Ir1 S2 85.64(3) . . ?
C1 P1 C111 103.48(16) . . ?
C1 P1 C121 102.34(16) . . ?
C111 P1 C121 104.78(16) . . ?
C1 P1 Ir1 111.61(12) . . ?
C111 P1 Ir1 118.74(12) . . ?
C121 P1 Ir1 114.13(12) . . ?
C21 S2 C211 100.57(17) . . ?
C21 S2 Ir1 113.71(13) . . ?
C211 S2 Ir1 110.88(12) . . ?
O11 C11 Ir1 176.8(3) . . ?
C4 Fe1 C8 116.34(17) . . ?
C4 Fe1 C9 106.64(16) . . ?
C8 Fe1 C9 40.33(17) . . ?
C4 Fe1 C5 40.31(15) . . ?
C8 Fe1 C5 150.31(16) . . ?
C9 Fe1 C5 118.00(15) . . ?
C4 Fe1 C7 150.79(17) . . ?
C8 Fe1 C7 40.75(16) . . ?
C9 Fe1 C7 67.95(16) . . ?
C5 Fe1 C7 167.95(16) . . ?
C4 Fe1 C2 68.73(15) . . ?
C8 Fe1 C2 127.04(16) . . ?
C9 Fe1 C2 164.36(16) . . ?
C5 Fe1 C2 68.81(14) . . ?
C7 Fe1 C2 108.33(15) . . ?
C4 Fe1 C1 68.30(14) . . ?
C8 Fe1 C1 166.49(16) . . ?
C9 Fe1 C1 152.76(16) . . ?
C5 Fe1 C1 40.77(13) . . ?
C7 Fe1 C1 129.59(15) . . ?
C2 Fe1 C1 40.98(14) . . ?
C4 Fe1 C3 40.66(15) . . ?
C8 Fe1 C3 106.23(16) . . ?
C9 Fe1 C3 126.16(16) . . ?
C5 Fe1 C3 68.20(15) . . ?
C7 Fe1 C3 117.86(17) . . ?
C2 Fe1 C3 40.82(15) . . ?
C1 Fe1 C3 68.42(14) . . ?
C4 Fe1 C10 127.42(16) . . ?
C8 Fe1 C10 68.04(17) . . ?
C9 Fe1 C10 40.27(16) . . ?
C5 Fe1 C10 109.09(16) . . ?
C7 Fe1 C10 68.02(17) . . ?
C2 Fe1 C10 154.06(16) . . ?
C1 Fe1 C10 120.33(16) . . ?
C3 Fe1 C10 164.36(16) . . ?
C4 Fe1 C6 166.39(17) . . ?
C8 Fe1 C6 67.96(16) . . ?
C9 Fe1 C6 67.65(16) . . ?
C5 Fe1 C6 130.16(16) . . ?
C7 Fe1 C6 40.22(17) . . ?
C2 Fe1 C6 120.08(16) . . ?
C1 Fe1 C6 110.71(15) . . ?
C3 Fe1 C6 152.67(16) . . ?
C10 Fe1 C6 40.40(17) . . ?
C5 C1 C2 108.0(3) . . ?
C5 C1 P1 127.5(3) . . ?
C2 C1 P1 124.5(3) . . ?
C5 C1 Fe1 69.49(19) . . ?
C2 C1 Fe1 69.5(2) . . ?
P1 C1 Fe1 127.36(18) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 C21 125.0(3) . . ?
C1 C2 C21 127.2(3) . . ?
C3 C2 Fe1 69.7(2) . . ?
C1 C2 Fe1 69.52(19) . . ?
C21 C2 Fe1 132.5(3) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe1 69.3(2) . . ?
C2 C3 Fe1 69.5(2) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.8 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 Fe1 70.0(2) . . ?
C3 C4 Fe1 70.0(2) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Fe1 69.7(2) . . ?
C1 C5 Fe1 69.74(19) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.3 . . ?
C7 C6 C10 108.1(4) . . ?
C7 C6 Fe1 69.5(2) . . ?
C10 C6 Fe1 69.5(2) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 126.7 . . ?
C6 C7 C8 107.8(4) . . ?
C6 C7 Fe1 70.3(2) . . ?
C8 C7 Fe1 69.4(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 107.7(4) . . ?
C9 C8 Fe1 69.9(2) . . ?
C7 C8 Fe1 69.8(2) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 125.7 . . ?
C8 C9 C10 108.7(4) . . ?
C8 C9 Fe1 69.8(2) . . ?
C10 C9 Fe1 70.1(2) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 107.6(4) . . ?
C9 C10 Fe1 69.6(2) . . ?
C6 C10 Fe1 70.1(2) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.7 . . ?
C2 C21 S2 114.4(3) . . ?
C2 C21 H21A 108.7 . . ?
S2 C21 H21A 108.7 . . ?
C2 C21 H21B 108.7 . . ?
S2 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C116 C111 C112 119.1(3) . . ?
C116 C111 P1 118.6(3) . . ?
C112 C111 P1 122.3(3) . . ?
C113 C112 C111 119.7(4) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C114 C113 C112 120.6(4) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 119.8(4) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 119.9(4) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.8(4) . . ?
C115 C116 H116 119.6 . . ?
C111 C116 H116 119.6 . . ?
C126 C121 C122 118.4(3) . . ?
C126 C121 P1 122.4(3) . . ?
C122 C121 P1 119.2(3) . . ?
C123 C122 C121 120.8(3) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C122 C123 C124 120.1(4) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C123 C124 C125 119.8(3) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C124 C125 C126 120.2(4) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 120.6(3) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
C213 C211 C212 110.1(3) . . ?
C213 C211 C214 109.1(3) . . ?
C212 C211 C214 112.5(3) . . ?
C213 C211 S2 107.7(3) . . ?
C212 C211 S2 111.6(3) . . ?
C214 C211 S2 105.6(3) . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
C211 C213 H21G 109.5 . . ?
H21F C213 H21G 109.5 . . ?
C211 C213 H21H 109.5 . . ?
H21F C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C211 C214 H21I 109.5 . . ?
C211 C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
C211 C214 H21K 109.5 . . ?
H21I C214 H21K 109.5 . . ?
H21J C214 H21K 109.5 . . ?
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
Ir1 C11 1.830(4) . ?
Ir1 P1 2.2137(9) . ?
Ir1 Cl1 2.3690(9) . ?
Ir1 S2 2.4018(9) . ?
P1 C1 1.804(4) . ?
P1 C111 1.826(3) . ?
P1 C121 1.836(4) . ?
S2 C21 1.831(4) . ?
S2 C211 1.886(4) . ?
C11 O11 1.142(5) . ?
Fe1 C4 2.042(4) . ?
Fe1 C8 2.043(4) . ?
Fe1 C9 2.046(4) . ?
Fe1 C5 2.047(3) . ?
Fe1 C7 2.049(4) . ?
Fe1 C2 2.050(4) . ?
Fe1 C1 2.050(3) . ?
Fe1 C3 2.052(4) . ?
Fe1 C10 2.053(4) . ?
Fe1 C6 2.060(4) . ?
C1 C5 1.427(5) . ?
C1 C2 1.435(5) . ?
C2 C3 1.431(5) . ?
C2 C21 1.491(5) . ?
C3 C4 1.422(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.413(6) . ?
C6 C10 1.420(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C111 C116 1.391(5) . ?
C111 C112 1.396(5) . ?
C112 C113 1.392(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.375(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.391(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.377(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.395(5) . ?
C121 C122 1.400(5) . ?
C122 C123 1.383(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.384(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.386(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.388(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C211 C213 1.513(5) . ?
C211 C212 1.517(5) . ?
C211 C214 1.519(6) . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
