#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303818.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_4303818
loop_
_publ_author_name
'Ning Wang'
'Mei Wang'
'Jihong Liu'
'Kun Jin'
'Lin Chen'
'Licheng Sun'
_publ_section_title
;
Preparation, Facile Deprotonation, and Rapid H/D Exchange of the μ-Hydride
Diiron Model Complexes of the [FeFe]-Hydrogenase Containing a Pendant Amine
in a Chelating Diphosphine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11551
_journal_page_last               11558
_journal_paper_doi               10.1021/ic901154m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C47 H47 Cl4 Fe4 N O10 P2 S4'
_chemical_formula_weight         1341.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 126.833(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8118(9)
_cell_length_b                   10.2078(4)
_cell_length_c                   22.6200(7)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.16
_cell_volume                     5694.3(4)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17268
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  .853
_exptl_absorpt_correction_T_min  .743
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4982
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_gt           0.0598
_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)+(0.1215P)²+0.0120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                3242
_reflns_number_total             4982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901154m_si_004.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4303818
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0958
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe1 Fe 0.21183(3) 3.72677(8) 0.24473(5) 0.0475(3) Uani 1 1 d . . .
Fe2 Fe 0.13637(3) 3.65131(7) 0.25007(4) 0.0409(3) Uani 1 1 d . . .
Cl1 Cl 0.08410(19) 3.7901(5) -0.0129(2) 0.213(2) Uani 1 1 d D . .
Cl2 Cl -0.03046(19) 3.8429(6) -0.0796(2) 0.209(2) Uani 1 1 d D . .
S1 S 0.19780(7) 3.80704(15) 0.32472(9) 0.0542(4) Uani 1 1 d . . .
S2 S 0.21001(6) 3.53013(14) 0.28786(8) 0.0437(4) Uani 1 1 d . . .
P1 P 0.10418(6) 3.54764(14) 0.30368(8) 0.0395(4) Uani 1 1 d . . .
N1 N 0.0000 3.4422(6) 0.2500 0.0469(16) Uani 1 2 d S . .
C1 C 0.2841(3) 3.7590(6) 0.2979(4) 0.0597(18) Uani 1 1 d . . .
C2 C 0.1795(3) 3.8704(7) 0.1913(4) 0.0645(18) Uani 1 1 d . . .
C3 C 0.2038(3) 3.6463(7) 0.1690(4) 0.0678(19) Uani 1 1 d . . .
C4 C 0.0867(3) 3.7744(7) 0.2070(4) 0.0600(17) Uani 1 1 d . . .
C5 C 0.0996(2) 3.5622(6) 0.1671(3) 0.0500(15) Uani 1 1 d . . .
C6 C 0.2521(3) 3.7536(7) 0.4171(3) 0.0668(19) Uani 1 1 d . . .
H6A H 0.2864 3.7714 0.4257 0.080 Uiso 1 1 calc R . .
H6B H 0.2510 3.8055 0.4521 0.080 Uiso 1 1 calc R . .
C7 C 0.2506(3) 3.6113(6) 0.4325(3) 0.0613(17) Uani 1 1 d . . .
H7A H 0.2157 3.5922 0.4218 0.074 Uiso 1 1 calc R . .
H7B H 0.2782 3.5951 0.4847 0.074 Uiso 1 1 calc R . .
C8 C 0.2595(3) 3.5184(6) 0.3885(3) 0.0570(16) Uani 1 1 d . . .
H8A H 0.2591 3.4295 0.4032 0.068 Uiso 1 1 calc R . .
H8B H 0.2953 3.5345 0.4015 0.068 Uiso 1 1 calc R . .
C9 C 0.0298(2) 3.5117(6) 0.2310(3) 0.0486(14) Uani 1 1 d . . .
H9A H 0.0117 3.5949 0.2102 0.058 Uiso 1 1 calc R . .
H9B H 0.0267 3.4632 0.1918 0.058 Uiso 1 1 calc R . .
C10 C 0.1025(2) 3.6301(6) 0.3741(3) 0.0442(13) Uani 1 1 d . . .
C11 C 0.1092(3) 3.7663(6) 0.3805(3) 0.0557(16) Uani 1 1 d . . .
H11A H 0.1183 3.8098 0.3532 0.067 Uiso 1 1 calc R . .
C12 C 0.1026(3) 3.8377(8) 0.4266(4) 0.074(2) Uani 1 1 d . . .
H12A H 0.1056 3.9286 0.4290 0.088 Uiso 1 1 calc R . .
C13 C 0.0912(3) 3.7691(10) 0.4697(4) 0.083(2) Uani 1 1 d . . .
H13A H 0.0879 3.8150 0.5023 0.099 Uiso 1 1 calc R . .
C14 C 0.0849(3) 3.6360(9) 0.4646(4) 0.073(2) Uani 1 1 d . . .
H14A H 0.0772 3.5921 0.4933 0.088 Uiso 1 1 calc R . .
C15 C 0.0902(2) 3.5670(7) 0.4164(3) 0.0558(16) Uani 1 1 d . . .
H15A H 0.0853 3.4766 0.4124 0.067 Uiso 1 1 calc R . .
C16 C 0.1336(2) 3.3861(5) 0.3399(3) 0.0443(13) Uani 1 1 d . . .
C17 C 0.1618(3) 3.3478(6) 0.4121(4) 0.0577(16) Uani 1 1 d . . .
H17A H 0.1670 3.4072 0.4470 0.069 Uiso 1 1 calc R . .
C18 C 0.1827(3) 3.2218(8) 0.4343(5) 0.081(2) Uani 1 1 d . . .
H18A H 0.2009 3.1965 0.4833 0.097 Uiso 1 1 calc R . .
C19 C 0.1764(4) 3.1350(8) 0.3833(6) 0.091(3) Uani 1 1 d . . .
H19A H 0.1904 3.0507 0.3979 0.109 Uiso 1 1 calc R . .
C20 C 0.1499(3) 3.1716(7) 0.3123(5) 0.077(2) Uani 1 1 d . . .
H20A H 0.1459 3.1125 0.2780 0.092 Uiso 1 1 calc R . .
C21 C 0.1288(3) 3.2966(6) 0.2902(4) 0.0585(16) Uani 1 1 d . . .
H21A H 0.1109 3.3209 0.2411 0.070 Uiso 1 1 calc R . .
C22 C 0.0064(5) 3.3179(12) 0.2741(6) 0.056(3) Uani 0.50 1 d PDU . .
H22B H -0.0112 3.3313 0.2970 0.067 Uiso 0.50 1 d PR . .
H22A H 0.0441 3.3297 0.3142 0.067 Uiso 0.50 1 d PR . .
C23 C 0.0088(7) 3.1858(13) 0.2821(8) 0.081(4) Uani 0.50 1 d PDU . .
H23A H 0.0459 3.1726 0.3238 0.097 Uiso 0.50 1 d PR . .
H23B H -0.0113 3.1735 0.3016 0.097 Uiso 0.50 1 d PR . .
C24 C 0.0000 3.0670(10) 0.2500 0.105(4) Uani 1 2 d SU . .
H24A H 0.0091 2.9953 0.2830 0.157 Uiso 0.50 1 d PR . .
H24B H -0.0378 3.0627 0.2091 0.157 Uiso 0.50 1 d PR . .
H24C H 0.0214 3.0618 0.2321 0.157 Uiso 0.50 1 d PR . .
C30 C 0.0306(5) 3.789(3) -0.0069(8) 0.40(2) Uani 1 1 d D . .
H50A H 0.0261 3.6994 0.0032 0.483 Uiso 1 1 calc R . .
H50B H 0.0412 3.8409 0.0357 0.483 Uiso 1 1 calc R . .
O1 O 0.3296(2) 3.7768(5) 0.3339(3) 0.0813(16) Uani 1 1 d . . .
O2 O 0.1570(2) 3.9650(5) 0.1590(3) 0.0924(18) Uani 1 1 d . . .
O3 O 0.1982(3) 3.5962(6) 0.1193(3) 0.1029(19) Uani 1 1 d . . .
O4 O 0.0544(3) 3.8539(5) 0.1772(4) 0.0991(19) Uani 1 1 d . . .
O5 O 0.0761(2) 3.5086(5) 0.1116(3) 0.0837(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
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
C2 Fe1 C3 91.6(3) . . ?
C2 Fe1 C1 105.3(3) . . ?
C3 Fe1 C1 97.4(3) . . ?
C2 Fe1 S2 152.0(2) . . ?
C3 Fe1 S2 88.9(2) . . ?
C1 Fe1 S2 102.37(19) . . ?
C2 Fe1 S1 87.0(2) . . ?
C3 Fe1 S1 163.6(2) . . ?
C1 Fe1 S1 98.7(2) . . ?
S2 Fe1 S1 84.79(6) . . ?
C2 Fe1 Fe2 97.4(2) . . ?
C3 Fe1 Fe2 107.8(2) . . ?
C1 Fe1 Fe2 145.4(2) . . ?
S2 Fe1 Fe2 56.10(4) . . ?
S1 Fe1 Fe2 56.33(5) . . ?
C5 Fe2 C4 89.3(3) . . ?
C5 Fe2 P1 97.04(19) . . ?
C4 Fe2 P1 96.7(2) . . ?
C5 Fe2 S2 88.8(2) . . ?
C4 Fe2 S2 161.3(2) . . ?
P1 Fe2 S2 101.95(6) . . ?
C5 Fe2 S1 151.1(2) . . ?
C4 Fe2 S1 88.4(2) . . ?
P1 Fe2 S1 111.80(6) . . ?
S2 Fe2 S1 84.32(6) . . ?
C5 Fe2 Fe1 97.45(19) . . ?
C4 Fe2 Fe1 106.1(2) . . ?
P1 Fe2 Fe1 153.02(6) . . ?
S2 Fe2 Fe1 55.82(4) . . ?
S1 Fe2 Fe1 55.84(5) . . ?
C6 S1 Fe1 109.2(2) . . ?
C6 S1 Fe2 115.5(2) . . ?
Fe1 S1 Fe2 67.83(5) . . ?
C8 S2 Fe1 112.3(2) . . ?
C8 S2 Fe2 113.9(2) . . ?
Fe1 S2 Fe2 68.08(5) . . ?
C16 P1 C10 106.9(3) . . ?
C16 P1 C9 103.5(3) . . ?
C10 P1 C9 101.2(3) . . ?
C16 P1 Fe2 114.06(18) . . ?
C10 P1 Fe2 120.5(2) . . ?
C9 P1 Fe2 108.71(18) . . ?
C22 N1 C9 129.0(6) 2 2 ?
C22 N1 C9 108.3(6) . 2 ?
C22 N1 C9 108.3(6) 2 . ?
C22 N1 C9 129.0(6) . . ?
C9 N1 C9 119.9(7) 2 . ?
O1 C1 Fe1 176.9(6) . . ?
O2 C2 Fe1 175.3(6) . . ?
O3 C3 Fe1 178.9(8) . . ?
O4 C4 Fe2 178.0(6) . . ?
O5 C5 Fe2 176.9(6) . . ?
C7 C6 S1 115.1(5) . . ?
C7 C6 H6A 108.5 . . ?
S1 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
S1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 C8 114.1(5) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S2 115.6(4) . . ?
C7 C8 H8A 108.4 . . ?
S2 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
S2 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
N1 C9 P1 120.2(3) . . ?
N1 C9 H9A 107.3 . . ?
P1 C9 H9A 107.3 . . ?
N1 C9 H9B 107.3 . . ?
P1 C9 H9B 107.3 . . ?
H9A C9 H9B 106.9 . . ?
C15 C10 C11 118.4(5) . . ?
C15 C10 P1 123.4(5) . . ?
C11 C10 P1 117.9(4) . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C13 118.1(7) . . ?
C11 C12 H12A 121.0 . . ?
C13 C12 H12A 121.0 . . ?
C14 C13 C12 121.2(7) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C14 C15 119.7(7) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C10 C15 C14 121.1(7) . . ?
C10 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C21 117.6(6) . . ?
C17 C16 P1 125.7(5) . . ?
C21 C16 P1 116.7(4) . . ?
C16 C17 C18 121.3(7) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 119.5(7) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C20 C19 C18 120.2(7) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 120.3(8) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C16 121.1(7) . . ?
C20 C21 H21A 119.4 . . ?
C16 C21 H21A 119.4 . . ?
C22 C22 N1 70.3(5) 2 . ?
C22 C22 C23 96.3(8) 2 . ?
N1 C22 C23 166.6(11) . . ?
C22 C22 C23 51.8(5) 2 2 ?
N1 C22 C23 122.1(8) . 2 ?
C22 C22 H22B 131.7 2 . ?
N1 C22 H22B 95.2 . . ?
C23 C22 H22B 94.1 . . ?
C23 C22 H22B 121.4 2 . ?
C22 C22 H22A 122.9 2 . ?
N1 C22 H22A 93.7 . . ?
C23 C22 H22A 93.6 . . ?
C23 C22 H22A 115.9 2 . ?
H22B C22 H22A 103.2 . . ?
C23 C23 C24 63.5(6) 2 . ?
C23 C23 C22 83.7(8) 2 . ?
C24 C23 C22 147.2(13) . . ?
C23 C23 C22 51.8(5) 2 2 ?
C24 C23 C22 115.3(10) . 2 ?
C23 C23 H23A 126.2 2 . ?
C24 C23 H23A 98.0 . . ?
C22 C23 H23A 101.9 . . ?
C22 C23 H23A 118.2 2 . ?
C23 C23 H23B 127.3 2 . ?
C24 C23 H23B 98.8 . . ?
C22 C23 H23B 101.2 . . ?
C22 C23 H23B 118.6 2 . ?
H23A C23 H23B 104.4 . . ?
C23 C24 C23 53.0(12) . 2 ?
C23 C24 H24A 113.2 . . ?
C23 C24 H24A 166.2 2 . ?
C23 C24 H24B 107.1 . . ?
C23 C24 H24B 77.7 2 . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 108.0 . . ?
C23 C24 H24C 77.8 2 . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C30 Cl1 118.6(7) . . ?
Cl2 C30 H50A 107.7 . . ?
Cl1 C30 H50A 107.7 . . ?
Cl2 C30 H50B 107.7 . . ?
Cl1 C30 H50B 107.7 . . ?
H50A C30 H50B 107.1 . . ?
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
Fe1 C2 1.777(8) . ?
Fe1 C3 1.779(7) . ?
Fe1 C1 1.816(8) . ?
Fe1 S2 2.2472(16) . ?
Fe1 S1 2.2518(17) . ?
Fe1 Fe2 2.5202(11) . ?
Fe2 C5 1.756(6) . ?
Fe2 C4 1.756(7) . ?
Fe2 P1 2.2395(16) . ?
Fe2 S2 2.2547(16) . ?
Fe2 S1 2.2647(18) . ?
S1 C6 1.808(7) . ?
S2 C8 1.832(6) . ?
P1 C16 1.823(6) . ?
P1 C10 1.830(5) . ?
P1 C9 1.890(6) . ?
N1 C22 1.349(12) 2 ?
N1 C22 1.349(13) . ?
N1 C9 1.415(6) 2 ?
N1 C9 1.415(6) . ?
C1 O1 1.138(8) . ?
C2 O2 1.158(8) . ?
C3 O3 1.148(8) . ?
C4 O4 1.139(7) . ?
C5 O5 1.145(7) . ?
C6 C7 1.501(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.515(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.382(8) . ?
C10 C11 1.401(8) . ?
C11 C12 1.385(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.404(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.367(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.387(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.370(8) . ?
C16 C21 1.385(8) . ?
C17 C18 1.391(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.371(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.348(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.383(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C22 0.91(2) 2 ?
C22 C23 1.356(9) . ?
C22 H22B 0.9599 . ?
C22 H22A 0.9600 . ?
C23 C23 1.21(3) 2 ?
C23 C24 1.355(15) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9594 . ?
C24 C23 1.355(15) 2 ?
C24 H24A 0.9598 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9599 . ?
C30 H50A 0.9700 . ?
C30 H50B 0.9700 . ?
