#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303816.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_4303816
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            'C36 H37 Fe2 N O4 P2 S2'
_chemical_formula_weight         785.43
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.316(5)
_cell_angle_beta                 100.308(5)
_cell_angle_gamma                97.616(5)
_cell_formula_units_Z            2
_cell_length_a                   11.1157(9)
_cell_length_b                   11.4433(8)
_cell_length_c                   14.6215(11)
_cell_measurement_reflns_used    4998
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.12
_cell_volume                     1786.5(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15634
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  .8950
_exptl_absorpt_correction_T_min  .7250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             812
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_gt           0.0433
_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)+(0.0514P)²+0.0104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                4147
_reflns_number_total             6220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901154m_si_002.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4303816
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0796
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.16222(5) 0.37986(4) 0.36514(4) 0.03181(16) Uani 1 1 d U . .
Fe2 Fe 0.19982(5) 0.54761(4) 0.27055(3) 0.02482(15) Uani 1 1 d . . .
S1 S 0.08213(9) 0.55139(8) 0.38103(6) 0.0302(2) Uani 1 1 d . . .
S2 S 0.34508(9) 0.50306(8) 0.38353(6) 0.0306(2) Uani 1 1 d . . .
P1 P 0.29584(9) 0.48674(8) 0.15659(6) 0.0269(2) Uani 1 1 d . . .
P2 P 0.23962(9) 0.73583(8) 0.25390(6) 0.0267(2) Uani 1 1 d . . .
N1 N 0.3015(3) 0.6983(3) 0.0816(2) 0.0383(8) Uani 1 1 d . . .
O1 O 0.1697(3) 0.3138(3) 0.5520(2) 0.0592(9) Uani 1 1 d . . .
O2 O -0.0857(3) 0.2568(3) 0.2701(2) 0.0651(9) Uani 1 1 d . . .
O3 O 0.2806(3) 0.1876(3) 0.2841(2) 0.0665(10) Uani 1 1 d . . .
O4 O -0.0303(3) 0.5033(3) 0.13211(19) 0.0480(7) Uani 1 1 d U . .
C1 C 0.1673(4) 0.3408(3) 0.4798(3) 0.0384(10) Uani 1 1 d . . .
C2 C 0.0111(4) 0.3055(3) 0.3069(3) 0.0410(9) Uani 1 1 d U . .
C3 C 0.2336(4) 0.2625(4) 0.3151(3) 0.0439(10) Uani 1 1 d U . .
C4 C 0.0624(4) 0.5211(3) 0.1867(2) 0.0299(8) Uani 1 1 d U . .
C5 C 0.3735(4) 0.6015(4) 0.4982(3) 0.0396(10) Uani 1 1 d . . .
H5A H 0.3639 0.5524 0.5461 0.048 Uiso 1 1 calc R . .
H5B H 0.4588 0.6416 0.5124 0.048 Uiso 1 1 calc R . .
C6 C 0.2902(4) 0.6956(3) 0.5059(3) 0.0388(10) Uani 1 1 d . . .
H6A H 0.3177 0.7467 0.5671 0.047 Uiso 1 1 calc R . .
H6B H 0.2999 0.7451 0.4583 0.047 Uiso 1 1 calc R . .
C7 C 0.1549(4) 0.6464(3) 0.4941(3) 0.0384(10) Uani 1 1 d . . .
H7A H 0.1103 0.7132 0.5028 0.046 Uiso 1 1 calc R . .
H7B H 0.1452 0.6006 0.5439 0.046 Uiso 1 1 calc R . .
C8 C 0.2709(4) 0.5685(3) 0.0571(3) 0.0342(9) Uani 1 1 d . A .
H8A H 0.3201 0.5411 0.0123 0.041 Uiso 1 1 calc R . .
H8B H 0.1845 0.5476 0.0256 0.041 Uiso 1 1 calc R . .
C9 C 0.2112(4) 0.7522(3) 0.1288(3) 0.0326(9) Uani 1 1 d . A .
H9A H 0.1280 0.7133 0.0980 0.039 Uiso 1 1 calc R . .
H9B H 0.2182 0.8364 0.1240 0.039 Uiso 1 1 calc R . .
C10 C 0.2985(10) 0.7340(9) -0.0149(7) 0.035(2) Uani 0.581(13) 1 d P A 1
H10A H 0.2134 0.7247 -0.0488 0.042 Uiso 0.581(13) 1 calc PR A 1
H10B H 0.3421 0.6829 -0.0515 0.042 Uiso 0.581(13) 1 calc PR A 1
C10' C 0.3585(13) 0.7791(13) 0.0248(10) 0.039(4) Uani 0.419(13) 1 d P A 2
H10C H 0.3886 0.8574 0.0635 0.047 Uiso 0.419(13) 1 calc PR A 2
H10D H 0.4291 0.7479 0.0060 0.047 Uiso 0.419(13) 1 calc PR A 2
C11 C 0.3604(7) 0.8644(7) -0.0017(5) 0.041(3) Uani 0.581(13) 1 d P A 1
H11A H 0.3058 0.9165 0.0206 0.050 Uiso 0.581(13) 1 calc PR A 1
H11B H 0.4364 0.8778 0.0455 0.050 Uiso 0.581(13) 1 calc PR A 1
C11' C 0.2720(10) 0.7915(11) -0.0589(8) 0.043(4) Uani 0.419(13) 1 d P A 2
H11D H 0.2031 0.8265 -0.0406 0.052 Uiso 0.419(13) 1 calc PR A 2
H11E H 0.2394 0.7133 -0.0971 0.052 Uiso 0.419(13) 1 calc PR A 2
C12 C 0.3889(19) 0.8944(18) -0.0927(14) 0.057(4) Uani 0.581(13) 1 d P A 1
H12A H 0.4274 0.9766 -0.0830 0.085 Uiso 0.581(13) 1 calc PR A 1
H12B H 0.3135 0.8819 -0.1392 0.085 Uiso 0.581(13) 1 calc PR A 1
H12C H 0.4442 0.8438 -0.1142 0.085 Uiso 0.581(13) 1 calc PR A 1
C12' C 0.340(2) 0.874(3) -0.118(2) 0.054(6) Uani 0.419(13) 1 d P A 2
H12F H 0.2822 0.8816 -0.1732 0.081 Uiso 0.419(13) 1 calc PR A 2
H12G H 0.4073 0.8385 -0.1362 0.081 Uiso 0.419(13) 1 calc PR A 2
H12D H 0.3708 0.9514 -0.0801 0.081 Uiso 0.419(13) 1 calc PR A 2
C13 C 0.4632(3) 0.4919(3) 0.1846(2) 0.0271(8) Uani 1 1 d . . .
C14 C 0.5117(4) 0.4013(3) 0.2258(3) 0.0350(9) Uani 1 1 d . . .
H14A H 0.4581 0.3368 0.2354 0.042 Uiso 1 1 calc R . .
C15 C 0.6380(4) 0.4059(4) 0.2524(3) 0.0403(10) Uani 1 1 d . . .
H15A H 0.6688 0.3444 0.2795 0.048 Uiso 1 1 calc R . .
C16 C 0.7179(4) 0.5006(4) 0.2391(3) 0.0442(11) Uani 1 1 d . . .
H16A H 0.8030 0.5046 0.2581 0.053 Uiso 1 1 calc R . .
C17 C 0.6716(4) 0.5899(4) 0.1973(3) 0.0481(11) Uani 1 1 d . . .
H17A H 0.7261 0.6535 0.1871 0.058 Uiso 1 1 calc R . .
C18 C 0.5460(4) 0.5866(3) 0.1703(3) 0.0382(10) Uani 1 1 d . . .
H18A H 0.5162 0.6479 0.1424 0.046 Uiso 1 1 calc R . .
C19 C 0.2435(4) 0.3363(3) 0.0852(2) 0.0306(9) Uani 1 1 d . . .
C20 C 0.3139(4) 0.2926(4) 0.0228(3) 0.0412(10) Uani 1 1 d . . .
H20A H 0.3900 0.3367 0.0217 0.049 Uiso 1 1 calc R . .
C21 C 0.2723(5) 0.1834(4) -0.0382(3) 0.0510(12) Uani 1 1 d . . .
H21A H 0.3204 0.1550 -0.0798 0.061 Uiso 1 1 calc R . .
C22 C 0.1603(5) 0.1185(4) -0.0366(3) 0.0515(12) Uani 1 1 d . . .
H22A H 0.1326 0.0451 -0.0764 0.062 Uiso 1 1 calc R . .
C23 C 0.0889(4) 0.1616(4) 0.0239(3) 0.0488(11) Uani 1 1 d . . .
H23A H 0.0120 0.1183 0.0240 0.059 Uiso 1 1 calc R . .
C24 C 0.1312(4) 0.2693(3) 0.0845(3) 0.0409(10) Uani 1 1 d . . .
H24A H 0.0826 0.2971 0.1258 0.049 Uiso 1 1 calc R . .
C25 C 0.3931(3) 0.8293(3) 0.2937(2) 0.0302(9) Uani 1 1 d . . .
C26 C 0.4928(4) 0.7852(3) 0.3400(3) 0.0383(10) Uani 1 1 d . . .
H26A H 0.4825 0.7073 0.3523 0.046 Uiso 1 1 calc R . .
C27 C 0.6076(4) 0.8570(4) 0.3680(3) 0.0531(12) Uani 1 1 d . . .
H27A H 0.6746 0.8262 0.3975 0.064 Uiso 1 1 calc R . .
C28 C 0.6240(4) 0.9729(4) 0.3530(3) 0.0530(12) Uani 1 1 d . . .
H28A H 0.7010 1.0212 0.3740 0.064 Uiso 1 1 calc R . .
C29 C 0.5258(4) 1.0173(4) 0.3065(3) 0.0459(11) Uani 1 1 d . . .
H29A H 0.5367 1.0954 0.2949 0.055 Uiso 1 1 calc R . .
C30 C 0.4122(4) 0.9465(3) 0.2773(3) 0.0372(9) Uani 1 1 d . . .
H30A H 0.3464 0.9773 0.2459 0.045 Uiso 1 1 calc R . .
C31 C 0.1381(3) 0.8339(3) 0.2995(3) 0.0293(8) Uani 1 1 d . . .
C32 C 0.1803(4) 0.9260(3) 0.3762(3) 0.0351(9) Uani 1 1 d . . .
H32A H 0.2631 0.9382 0.4066 0.042 Uiso 1 1 calc R . .
C33 C 0.1033(4) 0.9995(4) 0.4082(3) 0.0421(10) Uani 1 1 d . . .
H33A H 0.1342 1.0612 0.4592 0.050 Uiso 1 1 calc R . .
C34 C -0.0192(4) 0.9820(4) 0.3651(3) 0.0465(11) Uani 1 1 d . . .
H34A H -0.0714 1.0320 0.3865 0.056 Uiso 1 1 calc R . .
C35 C -0.0647(4) 0.8903(4) 0.2901(3) 0.0486(11) Uani 1 1 d . . .
H35A H -0.1481 0.8778 0.2610 0.058 Uiso 1 1 calc R . .
C36 C 0.0136(4) 0.8160(4) 0.2575(3) 0.0394(10) Uani 1 1 d . . .
H36A H -0.0179 0.7538 0.2070 0.047 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'
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'
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 92.37(19) . . ?
C2 Fe1 C1 100.34(19) . . ?
C3 Fe1 C1 98.60(18) . . ?
C2 Fe1 S1 87.60(13) . . ?
C3 Fe1 S1 159.65(13) . . ?
C1 Fe1 S1 101.43(12) . . ?
C2 Fe1 S2 156.68(14) . . ?
C3 Fe1 S2 87.65(14) . . ?
C1 Fe1 S2 102.72(14) . . ?
S1 Fe1 S2 84.48(4) . . ?
C2 Fe1 Fe2 102.28(13) . . ?
C3 Fe1 Fe2 104.98(13) . . ?
C1 Fe1 Fe2 146.36(13) . . ?
S1 Fe1 Fe2 55.36(3) . . ?
S2 Fe1 Fe2 55.49(3) . . ?
C4 Fe2 P2 92.61(12) . . ?
C4 Fe2 P1 88.41(12) . . ?
P2 Fe2 P1 92.51(4) . . ?
C4 Fe2 S1 87.16(12) . . ?
P2 Fe2 S1 103.96(4) . . ?
P1 Fe2 S1 163.11(4) . . ?
C4 Fe2 S2 155.89(12) . . ?
P2 Fe2 S2 111.38(4) . . ?
P1 Fe2 S2 92.79(4) . . ?
S1 Fe2 S2 84.75(4) . . ?
C4 Fe2 Fe1 101.34(12) . . ?
P2 Fe2 Fe1 154.00(4) . . ?
P1 Fe2 Fe1 109.54(3) . . ?
S1 Fe2 Fe1 55.61(3) . . ?
S2 Fe2 Fe1 55.68(3) . . ?
C7 S1 Fe2 114.87(14) . . ?
C7 S1 Fe1 110.42(14) . . ?
Fe2 S1 Fe1 69.02(3) . . ?
C5 S2 Fe2 115.23(13) . . ?
C5 S2 Fe1 108.38(15) . . ?
Fe2 S2 Fe1 68.82(3) . . ?
C13 P1 C8 104.22(18) . . ?
C13 P1 C19 101.70(17) . . ?
C8 P1 C19 95.89(17) . . ?
C13 P1 Fe2 119.01(11) . . ?
C8 P1 Fe2 113.01(13) . . ?
C19 P1 Fe2 119.62(13) . . ?
C31 P2 C25 102.24(17) . . ?
C31 P2 C9 100.75(17) . . ?
C25 P2 C9 99.22(17) . . ?
C31 P2 Fe2 115.60(12) . . ?
C25 P2 Fe2 123.90(12) . . ?
C9 P2 Fe2 111.70(13) . . ?
C8 N1 C9 113.0(3) . . ?
C8 N1 C10' 125.9(6) . . ?
C9 N1 C10' 111.9(5) . . ?
C8 N1 C10 101.7(4) . . ?
C9 N1 C10 110.9(4) . . ?
O1 C1 Fe1 178.7(4) . . ?
O2 C2 Fe1 179.2(4) . . ?
O3 C3 Fe1 179.1(4) . . ?
O4 C4 Fe2 178.8(3) . . ?
C6 C5 S2 115.5(3) . . ?
C7 C6 C5 114.6(3) . . ?
C6 C7 S1 116.0(3) . . ?
N1 C8 P1 115.6(3) . . ?
N1 C9 P2 110.0(2) . . ?
N1 C10 C11 108.9(7) . . ?
C11' C10' N1 112.4(12) . . ?
C12 C11 C10 110.7(9) . . ?
C10' C11' C12' 109.7(12) . . ?
C18 C13 C14 118.0(4) . . ?
C18 C13 P1 122.3(3) . . ?
C14 C13 P1 119.6(3) . . ?
C15 C14 C13 121.0(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C17 119.6(4) . . ?
C16 C17 C18 121.0(4) . . ?
C17 C18 C13 120.3(4) . . ?
C24 C19 C20 117.9(3) . . ?
C24 C19 P1 122.5(3) . . ?
C20 C19 P1 119.3(3) . . ?
C19 C20 C21 121.0(4) . . ?
C22 C21 C20 119.5(4) . . ?
C21 C22 C23 120.0(4) . . ?
C22 C23 C24 120.0(4) . . ?
C19 C24 C23 121.5(4) . . ?
C26 C25 C30 118.3(4) . . ?
C26 C25 P2 121.2(3) . . ?
C30 C25 P2 120.5(3) . . ?
C27 C26 C25 119.9(4) . . ?
C28 C27 C26 121.0(4) . . ?
C27 C28 C29 119.6(4) . . ?
C30 C29 C28 119.9(4) . . ?
C29 C30 C25 121.3(4) . . ?
C36 C31 C32 117.6(4) . . ?
C36 C31 P2 119.7(3) . . ?
C32 C31 P2 122.7(3) . . ?
C33 C32 C31 121.7(4) . . ?
C34 C33 C32 120.0(4) . . ?
C33 C34 C35 119.9(4) . . ?
C34 C35 C36 120.1(4) . . ?
C31 C36 C35 120.7(4) . . ?
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 1.781(5) . ?
Fe1 C3 1.782(4) . ?
Fe1 C1 1.790(4) . ?
Fe1 S1 2.2594(10) . ?
Fe1 S2 2.2643(11) . ?
Fe1 Fe2 2.5564(7) . ?
Fe2 C4 1.740(4) . ?
Fe2 P2 2.1981(10) . ?
Fe2 P1 2.2132(11) . ?
Fe2 S1 2.2525(10) . ?
Fe2 S2 2.2592(10) . ?
S1 C7 1.827(4) . ?
S2 C5 1.831(4) . ?
P1 C13 1.824(4) . ?
P1 C8 1.840(4) . ?
P1 C19 1.841(3) . ?
P2 C31 1.835(4) . ?
P2 C25 1.837(4) . ?
P2 C9 1.842(4) . ?
N1 C8 1.456(5) . ?
N1 C9 1.467(5) . ?
N1 C10' 1.484(13) . ?
N1 C10 1.521(9) . ?
O1 C1 1.138(4) . ?
O2 C2 1.143(5) . ?
O3 C3 1.142(5) . ?
O4 C4 1.159(4) . ?
C5 C6 1.515(5) . ?
C6 C7 1.504(6) . ?
C10 C11 1.528(14) . ?
C10' C11' 1.45(2) . ?
C11 C12 1.50(2) . ?
C11' C12' 1.57(3) . ?
C13 C18 1.391(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.380(6) . ?
C15 C16 1.368(6) . ?
C16 C17 1.374(6) . ?
C17 C18 1.376(6) . ?
C19 C24 1.373(5) . ?
C19 C20 1.385(5) . ?
C20 C21 1.396(6) . ?
C21 C22 1.369(6) . ?
C22 C23 1.373(6) . ?
C23 C24 1.381(5) . ?
C25 C26 1.386(5) . ?
C25 C30 1.392(5) . ?
C26 C27 1.381(6) . ?
C27 C28 1.369(6) . ?
C28 C29 1.376(6) . ?
C29 C30 1.367(6) . ?
C31 C36 1.384(5) . ?
C31 C32 1.388(5) . ?
C32 C33 1.372(5) . ?
C33 C34 1.369(6) . ?
C34 C35 1.374(6) . ?
C35 C36 1.391(6) . ?
