#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/60/4106053.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_4106053
loop_
_publ_author_name
'Jean-Christophe Tourneux'
'Jean-Claude Berthet'
'Thibault Cantat'
'Pierre Thuéry'
'Nicolas Mézailles'
'Michel Ephritikhine'
_publ_section_title
;
 Exploring the Uranyl Organometallic Chemistry: From Single to Double
 Uranium-Carbon Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6162
_journal_page_last               6165
_journal_paper_doi               10.1021/ja201276h
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C37.5 H32.5 N2.5 O2 P2 S2 U'
_chemical_formula_weight         914.25
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.465(2)
_cell_angle_beta                 104.272(3)
_cell_angle_gamma                111.859(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0767(5)
_cell_length_b                   11.4194(5)
_cell_length_c                   16.1005(5)
_cell_measurement_reflns_used    72926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.09
_cell_volume                     1765.94(13)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and seven ω scans with 2° steps (547 frames)'
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72926
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.842
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.516
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+0.0076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                6204
_reflns_number_total             6715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201276h_si_001_4.cif
_cod_data_source_block           3.0.5py
_cod_original_formula_sum        'C37.50 H32.50 N2.50 O2 P2 S2 U'
_cod_database_code               4106053
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
U U 0.215065(12) 0.244968(10) 0.369433(7) 0.02383(5) Uani 1 1 d .
S1 S 0.33556(9) 0.29427(8) 0.23220(6) 0.02844(18) Uani 1 1 d .
S2 S -0.01098(9) 0.27892(8) 0.40786(5) 0.02896(18) Uani 1 1 d .
P1 P 0.16362(9) 0.32112(8) 0.18018(5) 0.02252(17) Uani 1 1 d .
P2 P -0.05296(9) 0.29771(8) 0.28146(5) 0.02328(17) Uani 1 1 d .
O1 O 0.1268(2) 0.0703(2) 0.33506(15) 0.0281(5) Uani 1 1 d .
O2 O 0.3224(2) 0.4142(2) 0.42320(15) 0.0293(5) Uani 1 1 d .
N1 N 0.4305(3) 0.2002(3) 0.41071(18) 0.0285(6) Uani 1 1 d .
N2 N 0.2558(3) 0.2249(3) 0.53022(18) 0.0293(6) Uani 1 1 d .
C1 C 0.0648(3) 0.2708(3) 0.2434(2) 0.0225(6) Uani 1 1 d .
C2 C 0.2105(3) 0.4922(3) 0.1802(2) 0.0265(7) Uani 1 1 d .
C3 C 0.2699(4) 0.5844(3) 0.2630(2) 0.0347(8) Uani 1 1 d .
H3 H 0.2905 0.5584 0.3148 0.042 Uiso 1 1 calc R
C4 C 0.2977(4) 0.7143(3) 0.2678(3) 0.0405(9) Uani 1 1 d .
H4 H 0.3357 0.7750 0.3231 0.049 Uiso 1 1 calc R
C5 C 0.2693(4) 0.7546(3) 0.1911(3) 0.0411(9) Uani 1 1 d .
H5 H 0.2897 0.8423 0.1947 0.049 Uiso 1 1 calc R
C6 C 0.2109(4) 0.6643(4) 0.1096(3) 0.0442(10) Uani 1 1 d .
H6 H 0.1911 0.6911 0.0581 0.053 Uiso 1 1 calc R
C7 C 0.1812(4) 0.5335(3) 0.1035(2) 0.0352(8) Uani 1 1 d .
H7 H 0.1415 0.4731 0.0481 0.042 Uiso 1 1 calc R
C8 C 0.0915(3) 0.2321(3) 0.0636(2) 0.0241(7) Uani 1 1 d .
C9 C 0.1779(4) 0.2429(3) 0.0120(2) 0.0279(7) Uani 1 1 d .
H9 H 0.2713 0.2983 0.0368 0.033 Uiso 1 1 calc R
C10 C 0.1241(4) 0.1711(3) -0.0760(2) 0.0314(8) Uani 1 1 d .
H10 H 0.1814 0.1799 -0.1106 0.038 Uiso 1 1 calc R
C11 C -0.0139(4) 0.0864(3) -0.1130(2) 0.0329(8) Uani 1 1 d .
H11 H -0.0487 0.0370 -0.1718 0.039 Uiso 1 1 calc R
C12 C -0.1005(4) 0.0751(3) -0.0626(2) 0.0325(8) Uani 1 1 d .
H12 H -0.1934 0.0180 -0.0873 0.039 Uiso 1 1 calc R
C13 C -0.0471(3) 0.1500(3) 0.0256(2) 0.0276(7) Uani 1 1 d .
H13 H -0.1056 0.1446 0.0591 0.033 Uiso 1 1 calc R
C14 C -0.0571(3) 0.4556(3) 0.2807(2) 0.0241(7) Uani 1 1 d .
C15 C -0.0342(3) 0.5455(3) 0.3567(2) 0.0286(7) Uani 1 1 d .
H15 H -0.0229 0.5240 0.4107 0.034 Uiso 1 1 calc R
C16 C -0.0279(4) 0.6690(3) 0.3529(2) 0.0338(8) Uani 1 1 d .
H16 H -0.0131 0.7294 0.4041 0.041 Uiso 1 1 calc R
C17 C -0.0438(4) 0.7010(3) 0.2724(2) 0.0351(8) Uani 1 1 d .
H17 H -0.0366 0.7841 0.2701 0.042 Uiso 1 1 calc R
C18 C -0.0701(4) 0.6107(3) 0.1958(2) 0.0336(8) Uani 1 1 d .
H18 H -0.0822 0.6323 0.1418 0.040 Uiso 1 1 calc R
C19 C -0.0784(3) 0.4873(3) 0.1993(2) 0.0308(7) Uani 1 1 d .
H19 H -0.0982 0.4256 0.1474 0.037 Uiso 1 1 calc R
C20 C -0.2290(3) 0.1800(3) 0.2162(2) 0.0266(7) Uani 1 1 d .
C21 C -0.3416(4) 0.2093(4) 0.2092(3) 0.0390(9) Uani 1 1 d .
H21 H -0.3288 0.2905 0.2405 0.047 Uiso 1 1 calc R
C22 C -0.4727(4) 0.1187(4) 0.1561(3) 0.0455(10) Uani 1 1 d .
H22 H -0.5472 0.1396 0.1510 0.055 Uiso 1 1 calc R
C23 C -0.4923(4) -0.0031(4) 0.1105(2) 0.0383(8) Uani 1 1 d .
H23 H -0.5802 -0.0642 0.0749 0.046 Uiso 1 1 calc R
C24 C -0.3816(4) -0.0340(3) 0.1180(2) 0.0349(8) Uani 1 1 d .
H24 H -0.3949 -0.1159 0.0874 0.042 Uiso 1 1 calc R
C25 C -0.2513(4) 0.0567(3) 0.1707(2) 0.0312(8) Uani 1 1 d .
H25 H -0.1772 0.0349 0.1759 0.037 Uiso 1 1 calc R
C26 C 0.5524(4) 0.2970(4) 0.4576(3) 0.0444(9) Uani 1 1 d .
H26 H 0.5568 0.3799 0.4766 0.053 Uiso 1 1 calc R
C27 C 0.6731(4) 0.2818(4) 0.4799(3) 0.0503(10) Uani 1 1 d .
H27 H 0.7565 0.3526 0.5131 0.060 Uiso 1 1 calc R
C28 C 0.6677(4) 0.1618(4) 0.4524(3) 0.0572(12) Uani 1 1 d .
H28 H 0.7470 0.1480 0.4671 0.069 Uiso 1 1 calc R
C29 C 0.5430(5) 0.0607(4) 0.4024(5) 0.092(2) Uani 1 1 d .
H29 H 0.5369 -0.0222 0.3809 0.110 Uiso 1 1 calc R
C30 C 0.4274(4) 0.0836(4) 0.3846(3) 0.0603(13) Uani 1 1 d .
H30 H 0.3427 0.0136 0.3527 0.072 Uiso 1 1 calc R
C31 C 0.3472(4) 0.3269(4) 0.5985(2) 0.0364(8) Uani 1 1 d .
H31 H 0.3906 0.4066 0.5868 0.044 Uiso 1 1 calc R
C32 C 0.3804(4) 0.3201(4) 0.6857(2) 0.0397(9) Uani 1 1 d .
H32 H 0.4457 0.3931 0.7312 0.048 Uiso 1 1 calc R
C33 C 0.3146(4) 0.2025(4) 0.7038(3) 0.0421(9) Uani 1 1 d .
H33 H 0.3347 0.1947 0.7618 0.051 Uiso 1 1 calc R
C34 C 0.2182(4) 0.0966(4) 0.6341(2) 0.0398(9) Uani 1 1 d .
H34 H 0.1711 0.0168 0.6444 0.048 Uiso 1 1 calc R
C35 C 0.1931(4) 0.1113(3) 0.5489(2) 0.0326(8) Uani 1 1 d .
H35 H 0.1297 0.0391 0.5022 0.039 Uiso 1 1 calc R
C36 C 0.4943(5) 0.4114(4) 0.9287(3) 0.0554(12) Uani 1 1 d .
H36 H 0.4896 0.3510 0.8810 0.066 Uiso 0.83 1 calc PR
C37 C 0.4331(5) 0.4912(5) 0.9155(3) 0.0583(12) Uani 1 1 d .
H37 H 0.3874 0.4879 0.8578 0.070 Uiso 0.83 1 calc PR
C38 C 0.4366(5) 0.5792(4) 0.9867(4) 0.0651(14) Uani 1 1 d .
H38 H 0.3910 0.6321 0.9762 0.078 Uiso 0.83 1 calc PR
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'
U U -9.6767 9.6646 '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
O2 U O1 168.47(10) . .
O2 U C1 98.09(10) . .
O1 U C1 93.39(10) . .
O2 U N1 88.70(9) . .
O1 U N1 83.20(9) . .
C1 U N1 139.93(9) . .
O2 U N2 83.14(9) . .
O1 U N2 86.74(9) . .
C1 U N2 145.87(9) . .
N1 U N2 74.03(8) . .
O2 U S2 89.25(7) . .
O1 U S2 94.10(7) . .
C1 U S2 67.71(7) . .
N1 U S2 152.23(6) . .
N2 U S2 78.23(6) . .
O2 U S1 84.72(7) . .
O1 U S1 100.80(7) . .
C1 U S1 67.50(7) . .
N1 U S1 73.95(6) . .
N2 U S1 145.90(6) . .
S2 U S1 133.37(2) . .
O2 U P1 88.41(7) . .
O1 U P1 102.20(7) . .
C1 U P1 29.88(7) . .
N1 U P1 111.93(6) . .
N2 U P1 169.61(6) . .
S2 U P1 95.69(2) . .
S1 U P1 38.09(2) . .
O2 U P2 93.40(7) . .
O1 U P2 96.03(7) . .
C1 U P2 29.76(6) . .
N1 U P2 169.69(6) . .
N2 U P2 116.24(6) . .
S2 U P2 38.01(2) . .
S1 U P2 96.17(2) . .
P1 U P2 58.093(19) . .
P1 S1 U 81.50(3) . .
P2 S2 U 81.79(3) . .
C1 P1 C8 116.30(15) . .
C1 P1 C2 113.21(14) . .
C8 P1 C2 104.74(14) . .
C1 P1 S1 105.43(11) . .
C8 P1 S1 106.79(10) . .
C2 P1 S1 110.20(11) . .
C1 P1 U 45.93(11) . .
C8 P1 U 135.94(10) . .
C2 P1 U 119.31(11) . .
S1 P1 U 60.41(3) . .
C1 P2 C14 115.78(14) . .
C1 P2 C20 112.72(15) . .
C14 P2 C20 103.49(15) . .
C1 P2 S2 105.83(11) . .
C14 P2 S2 109.93(11) . .
C20 P2 S2 109.02(10) . .
C1 P2 U 45.76(11) . .
C14 P2 U 127.11(11) . .
C20 P2 U 129.29(10) . .
S2 P2 U 60.20(3) . .
C30 N1 C26 116.9(3) . .
C30 N1 U 122.9(3) . .
C26 N1 U 120.2(2) . .
C31 N2 C35 117.2(3) . .
C31 N2 U 120.6(2) . .
C35 N2 U 122.1(2) . .
P2 C1 P1 142.13(19) . .
P2 C1 U 104.47(14) . .
P1 C1 U 104.18(14) . .
C7 C2 C3 119.0(3) . .
C7 C2 P1 123.7(3) . .
C3 C2 P1 117.1(2) . .
C4 C3 C2 120.0(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.5(3) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.7(3) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C7 120.5(3) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C6 C7 C2 120.3(3) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
C13 C8 C9 119.3(3) . .
C13 C8 P1 121.0(2) . .
C9 C8 P1 119.7(3) . .
C10 C9 C8 119.9(3) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C11 C10 C9 120.6(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 120.1(3) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 119.5(3) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C8 C13 C12 120.7(3) . .
C8 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C19 119.5(3) . .
C15 C14 P2 122.9(2) . .
C19 C14 P2 117.5(2) . .
C14 C15 C16 120.2(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 119.7(3) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C18 C17 C16 120.5(3) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 119.9(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C14 120.1(3) . .
C18 C19 H19 119.9 . .
C14 C19 H19 119.9 . .
C25 C20 C21 118.5(3) . .
C25 C20 P2 118.7(2) . .
C21 C20 P2 122.7(3) . .
C22 C21 C20 120.7(3) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C23 C22 C21 119.7(3) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 119.9(3) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C20 121.0(3) . .
C24 C25 H25 119.5 . .
C20 C25 H25 119.5 . .
N1 C26 C27 123.7(3) . .
N1 C26 H26 118.2 . .
C27 C26 H26 118.2 . .
C28 C27 C26 118.5(4) . .
C28 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
C27 C28 C29 118.8(4) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C28 C29 C30 119.0(4) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
N1 C30 C29 123.1(4) . .
N1 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
N2 C31 C32 123.4(3) . .
N2 C31 H31 118.3 . .
C32 C31 H31 118.3 . .
C31 C32 C33 118.6(4) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 118.7(4) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C35 C34 C33 118.9(3) . .
C35 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
N2 C35 C34 123.1(4) . .
N2 C35 H35 118.4 . .
C34 C35 H35 118.4 . .
C37 C36 C38 118.2(4) . 2_667
C37 C36 H36 120.9 . .
C38 C36 H36 120.9 2_667 .
C36 C37 C38 121.0(5) . .
C36 C37 H37 119.5 . .
C38 C37 H37 119.5 . .
C36 C38 C37 120.7(5) 2_667 .
C36 C38 H38 119.6 2_667 .
C37 C38 H38 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U O2 1.785(2) .
U O1 1.788(2) .
U C1 2.420(3) .
U N1 2.574(3) .
U N2 2.576(3) .
U S2 2.8668(8) .
U S1 2.8707(8) .
S1 P1 2.0364(11) .
S2 P2 2.0347(11) .
P1 C1 1.678(3) .
P1 C8 1.813(3) .
P1 C2 1.825(3) .
P2 C1 1.676(3) .
P2 C14 1.822(3) .
P2 C20 1.826(4) .
N1 C30 1.321(4) .
N1 C26 1.325(4) .
N2 C31 1.337(4) .
N2 C35 1.343(4) .
C2 C7 1.392(4) .
C2 C3 1.400(5) .
C3 C4 1.383(5) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.375(5) .
C5 H5 0.9300 .
C6 C7 1.387(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.381(5) .
C8 C9 1.399(4) .
C9 C10 1.383(5) .
C9 H9 0.9300 .
C10 C11 1.381(5) .
C10 H10 0.9300 .
C11 C12 1.385(5) .
C11 H11 0.9300 .
C12 C13 1.397(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.377(4) .
C14 C19 1.399(4) .
C15 C16 1.397(4) .
C15 H15 0.9300 .
C16 C17 1.384(5) .
C16 H16 0.9300 .
C17 C18 1.376(5) .
C17 H17 0.9300 .
C18 C19 1.387(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C25 1.389(4) .
C20 C21 1.390(5) .
C21 C22 1.385(5) .
C21 H21 0.9300 .
C22 C23 1.384(5) .
C22 H22 0.9300 .
C23 C24 1.380(5) .
C23 H23 0.9300 .
C24 C25 1.379(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.379(5) .
C26 H26 0.9300 .
C27 C28 1.351(5) .
C27 H27 0.9300 .
C28 C29 1.370(6) .
C28 H28 0.9300 .
C29 C30 1.372(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.382(5) .
C31 H31 0.9300 .
C32 C33 1.383(5) .
C32 H32 0.9300 .
C33 C34 1.382(5) .
C33 H33 0.9300 .
C34 C35 1.378(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.333(6) .
C36 C38 1.354(7) 2_667
C36 H36 0.9300 .
C37 C38 1.392(6) .
C37 H37 0.9300 .
C38 C36 1.354(7) 2_667
C38 H38 0.9300 .
