#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/38/4313832.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_4313832
loop_
_publ_author_name
'Bernardo Monteiro'
'Dmitrii Roitershtein'
'Humberto Ferreira'
'José R. Ascenso'
'Ana M. Martins'
'Ângela Domingos'
'Noémia Marques'
_publ_section_title
;
 Triamidotriazacyclononane Complexes of Group 3 Metals. Synthesis and
 Crystal Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4223
_journal_page_last               4231
_journal_paper_doi               10.1021/ic034090v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '[U{(SiMe2NPh)3-tacn}].0.5C6H5Me'
_chemical_formula_sum            'C33.5 H49 N6 Si3 U'
_chemical_formula_weight         858.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.246(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0783(11)
_cell_length_b                   15.7081(17)
_cell_length_c                   21.187(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      7.4
_cell_volume                     3657.5(6)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MolEN(Fair,1990)
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CAD4-Enraf-Nonius
_diffrn_measurement_method       ω/2\qscans
_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  0.1080
_diffrn_reflns_av_sigmaI/netI    0.2075
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6750
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.568
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   'empirical via \y-scan North et al(1968)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2328
_refine_ls_R_factor_gt           0.1014
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0738P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                2807
_reflns_number_total             6395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034090vrom20030128_020813_6.cif
_cod_data_source_block           utacn
_cod_original_cell_volume        3657.4(6)
_cod_original_formula_sum        'C33.50 H49 N6 Si3 U'
_cod_database_code               4313832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
U1 U 0.75728(7) 0.08065(5) 0.84134(4) 0.0451(3) Uani 1 1 d . . .
Si1 Si 0.5449(6) 0.0666(6) 0.7213(3) 0.075(2) Uani 1 1 d . . .
Si2 Si 1.0156(5) 0.1443(4) 0.7974(3) 0.0555(17) Uani 1 1 d . . .
Si3 Si 0.7905(6) -0.0914(4) 0.9269(3) 0.0616(18) Uani 1 1 d . . .
N1 N 0.5654(17) 0.1170(11) 0.7910(8) 0.062(5) Uani 1 1 d . . .
N2 N 0.9094(15) 0.1855(11) 0.8368(9) 0.063(6) Uani 1 1 d . . .
N3 N 0.7479(17) 0.0092(11) 0.9386(7) 0.058(5) Uani 1 1 d . . .
N4 N 0.9377(19) 0.0481(12) 0.7719(10) 0.075(6) Uani 1 1 d . . .
N5 N 0.8195(17) -0.0817(12) 0.8471(8) 0.060(5) Uani 1 1 d . . .
N6 N 0.6765(16) -0.0033(15) 0.7358(9) 0.074(6) Uani 1 1 d . . .
C1 C 0.990(3) -0.0326(15) 0.7818(18) 0.128(14) Uani 1 1 d . . .
H1A H 1.0779 -0.0264 0.7872 0.154 Uiso 1 1 calc R . .
H1B H 0.9678 -0.0666 0.7439 0.154 Uiso 1 1 calc R . .
C2 C 0.955(2) -0.080(2) 0.8376(11) 0.098(10) Uani 1 1 d . . .
H2A H 1.0001 -0.0563 0.8757 0.117 Uiso 1 1 calc R . .
H2B H 0.9816 -0.1387 0.8344 0.117 Uiso 1 1 calc R . .
C3 C 0.751(3) -0.1275(15) 0.7972(16) 0.126(13) Uani 1 1 d . . .
H3A H 0.8084 -0.1488 0.7699 0.151 Uiso 1 1 calc R . .
H3B H 0.7174 -0.1768 0.8162 0.151 Uiso 1 1 calc R . .
C4 C 0.659(3) -0.0905(18) 0.7591(13) 0.093(9) Uani 1 1 d . . .
H4A H 0.5888 -0.0899 0.7819 0.112 Uiso 1 1 calc R . .
H4B H 0.6399 -0.1269 0.7223 0.112 Uiso 1 1 calc R . .
C5 C 0.763(2) 0.004(2) 0.6879(12) 0.098(10) Uani 1 1 d . . .
H5A H 0.7874 -0.0532 0.6775 0.118 Uiso 1 1 calc R . .
H5B H 0.7193 0.0281 0.6495 0.118 Uiso 1 1 calc R . .
C6 C 0.872(3) 0.0543(19) 0.7058(13) 0.111(11) Uani 1 1 d . . .
H6A H 0.8501 0.1136 0.6982 0.133 Uiso 1 1 calc R . .
H6B H 0.9295 0.0397 0.6766 0.133 Uiso 1 1 calc R . .
C10 C 0.553(3) 0.1255(16) 0.6477(13) 0.109(11) Uani 1 1 d . . .
H10A H 0.5400 0.0873 0.6122 0.164 Uiso 1 1 calc R . .
H10B H 0.6325 0.1510 0.6489 0.164 Uiso 1 1 calc R . .
H10C H 0.4924 0.1692 0.6433 0.164 Uiso 1 1 calc R . .
C11 C 0.402(2) -0.0016(19) 0.7101(14) 0.122(12) Uani 1 1 d . . .
H11A H 0.3957 -0.0293 0.6694 0.182 Uiso 1 1 calc R . .
H11B H 0.3319 0.0338 0.7120 0.182 Uiso 1 1 calc R . .
H11C H 0.4063 -0.0437 0.7431 0.182 Uiso 1 1 calc R . .
C12 C 0.4908(19) 0.1863(17) 0.8115(11) 0.064(7) Uani 1 1 d . . .
C13 C 0.417(2) 0.2399(15) 0.7697(11) 0.065(7) Uani 1 1 d . . .
H13 H 0.4088 0.2300 0.7261 0.078 Uiso 1 1 calc R . .
C14 C 0.353(2) 0.3108(15) 0.7950(15) 0.087(9) Uani 1 1 d . . .
H14 H 0.3033 0.3470 0.7686 0.105 Uiso 1 1 calc R . .
C15 C 0.371(2) 0.3210(19) 0.8581(15) 0.086(9) Uani 1 1 d . . .
H15 H 0.3312 0.3663 0.8750 0.104 Uiso 1 1 calc R . .
C16 C 0.441(2) 0.2702(19) 0.8990(13) 0.088(10) Uani 1 1 d . . .
H16 H 0.4502 0.2807 0.9426 0.106 Uiso 1 1 calc R . .
C17 C 0.4991(19) 0.2029(16) 0.8747(12) 0.072(7) Uani 1 1 d . . .
H17 H 0.5461 0.1670 0.9028 0.086 Uiso 1 1 calc R . .
C20 C 1.051(2) 0.2065(16) 0.7269(11) 0.088(9) Uani 1 1 d . . .
H20A H 1.1138 0.1781 0.7077 0.131 Uiso 1 1 calc R . .
H20B H 1.0782 0.2624 0.7402 0.131 Uiso 1 1 calc R . .
H20C H 0.9792 0.2109 0.6966 0.131 Uiso 1 1 calc R . .
C21 C 1.162(2) 0.1174(17) 0.8412(12) 0.097(10) Uani 1 1 d . . .
H21A H 1.2141 0.0940 0.8125 0.146 Uiso 1 1 calc R . .
H21B H 1.1512 0.0762 0.8734 0.146 Uiso 1 1 calc R . .
H21C H 1.1992 0.1677 0.8608 0.146 Uiso 1 1 calc R . .
C22 C 0.9121(17) 0.2573(13) 0.8755(10) 0.049(6) Uani 1 1 d . . .
C23 C 1.017(2) 0.3036(16) 0.9034(11) 0.073(7) Uani 1 1 d . . .
H23 H 1.0928 0.2878 0.8924 0.088 Uiso 1 1 calc R . .
C24 C 1.013(3) 0.370(2) 0.9455(14) 0.112(12) Uani 1 1 d . . .
H24 H 1.0842 0.3981 0.9615 0.135 Uiso 1 1 calc R . .
C25 C 0.907(3) 0.3945(19) 0.9634(15) 0.101(10) Uani 1 1 d . . .
H25 H 0.9045 0.4376 0.9933 0.121 Uiso 1 1 calc R . .
C26 C 0.802(3) 0.3549(16) 0.9370(13) 0.082(8) Uani 1 1 d . . .
H26 H 0.7276 0.3729 0.9481 0.098 Uiso 1 1 calc R . .
C27 C 0.806(2) 0.2891(15) 0.8944(10) 0.065(7) Uani 1 1 d . . .
H27 H 0.7323 0.2646 0.8773 0.078 Uiso 1 1 calc R . .
C30 C 0.678(2) -0.1745(13) 0.9315(11) 0.091(9) Uani 1 1 d . . .
H30A H 0.7128 -0.2288 0.9236 0.137 Uiso 1 1 calc R . .
H30B H 0.6089 -0.1642 0.9002 0.137 Uiso 1 1 calc R . .
H30C H 0.6522 -0.1745 0.9731 0.137 Uiso 1 1 calc R . .
C31 C 0.928(2) -0.1229(16) 0.9797(11) 0.088(9) Uani 1 1 d . . .
H31A H 0.9483 -0.1808 0.9709 0.132 Uiso 1 1 calc R . .
H31B H 0.9133 -0.1180 1.0232 0.132 Uiso 1 1 calc R . .
H31C H 0.9944 -0.0864 0.9724 0.132 Uiso 1 1 calc R . .
C32 C 0.718(2) 0.0450(15) 0.9928(10) 0.059(7) Uani 1 1 d . . .
C33 C 0.652(2) 0.0005(19) 1.0356(13) 0.079(8) Uani 1 1 d . . .
H33 H 0.6255 -0.0548 1.0261 0.095 Uiso 1 1 calc R . .
C34 C 0.625(3) 0.038(3) 1.0910(19) 0.114(13) Uani 1 1 d . . .
H34 H 0.5832 0.0074 1.1189 0.137 Uiso 1 1 calc R . .
C35 C 0.656(3) 0.116(3) 1.1047(14) 0.111(14) Uani 1 1 d . . .
H35 H 0.6368 0.1389 1.1426 0.133 Uiso 1 1 calc R . .
C36 C 0.717(3) 0.1658(18) 1.0663(15) 0.100(11) Uani 1 1 d . . .
H36 H 0.7348 0.2228 1.0750 0.120 Uiso 1 1 calc R . .
C37 C 0.750(2) 0.1240(16) 1.0130(12) 0.071(7) Uani 1 1 d . . .
H37 H 0.8000 0.1542 0.9888 0.085 Uiso 1 1 calc R . .
C1S C 0.3773(9) 0.477(2) 0.9885(16) 0.171(16) Uiso 1 1 d D . .
C3S C 0.420(3) 0.5461(18) 0.9569(10) 0.21(2) Uiso 1 1 d D . .
C2S C 0.458(3) 0.4304(14) 1.0323(15) 0.22(2) Uiso 1 1 d D . .
C4S C 0.337(5) 0.594(4) 0.911(2) 0.25(5) Uiso 0.50 1 d PD . .
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'
Si Si 0.0817 0.0704 '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
_geom_angle_publ_flag
N1 U1 N3 112.3(6) . . ?
N1 U1 N2 115.1(7) . . ?
N3 U1 N2 118.4(6) . . ?
N1 U1 N5 118.5(6) . . ?
N3 U1 N5 62.6(5) . . ?
N2 U1 N5 119.4(6) . . ?
N1 U1 N6 62.9(6) . . ?
N3 U1 N6 116.9(7) . . ?
N2 U1 N6 118.6(6) . . ?
N5 U1 N6 67.5(6) . . ?
N1 U1 N4 119.8(6) . . ?
N3 U1 N4 120.5(7) . . ?
N2 U1 N4 61.7(5) . . ?
N5 U1 N4 68.4(6) . . ?
N6 U1 N4 68.8(6) . . ?
N1 U1 Si1 29.3(4) . . ?
N3 U1 Si1 123.0(5) . . ?
N2 U1 Si1 117.7(5) . . ?
N5 U1 Si1 97.5(4) . . ?
N6 U1 Si1 34.1(4) . . ?
N4 U1 Si1 94.2(5) . . ?
N1 U1 Si3 119.5(4) . . ?
N3 U1 Si3 29.7(4) . . ?
N2 U1 Si3 124.8(5) . . ?
N5 U1 Si3 32.9(4) . . ?
N6 U1 Si3 93.4(5) . . ?
N4 U1 Si3 96.2(5) . . ?
Si1 U1 Si3 113.6(2) . . ?
N1 U1 Si2 125.1(4) . . ?
N3 U1 Si2 122.0(5) . . ?
N2 U1 Si2 28.8(4) . . ?
N5 U1 Si2 94.3(4) . . ?
N6 U1 Si2 97.3(4) . . ?
N4 U1 Si2 33.1(4) . . ?
Si1 U1 Si2 111.78(17) . . ?
Si3 U1 Si2 111.76(16) . . ?
N1 Si1 N6 96.9(9) . . ?
N1 Si1 C10 120.0(12) . . ?
N6 Si1 C10 108.8(11) . . ?
N1 Si1 C11 113.4(12) . . ?
N6 Si1 C11 108.5(12) . . ?
C10 Si1 C11 108.1(13) . . ?
N1 Si1 U1 43.0(7) . . ?
N6 Si1 U1 54.8(6) . . ?
C10 Si1 U1 121.6(10) . . ?
C11 Si1 U1 130.2(10) . . ?
N2 Si2 N4 97.9(9) . . ?
N2 Si2 C21 118.7(11) . . ?
N4 Si2 C21 108.9(12) . . ?
N2 Si2 C20 115.6(11) . . ?
N4 Si2 C20 109.9(11) . . ?
C21 Si2 C20 105.4(12) . . ?
N2 Si2 U1 43.6(5) . . ?
N4 Si2 U1 54.8(6) . . ?
C21 Si2 U1 122.8(9) . . ?
C20 Si2 U1 131.8(8) . . ?
N3 Si3 N5 98.6(9) . . ?
N3 Si3 C30 117.4(10) . . ?
N5 Si3 C30 108.8(10) . . ?
N3 Si3 C31 113.0(11) . . ?
N5 Si3 C31 111.6(10) . . ?
C30 Si3 C31 107.2(12) . . ?
N3 Si3 U1 44.3(5) . . ?
N5 Si3 U1 54.3(6) . . ?
C30 Si3 U1 126.7(8) . . ?
C31 Si3 U1 126.1(9) . . ?
C12 N1 Si1 126.6(15) . . ?
C12 N1 U1 124.3(13) . . ?
Si1 N1 U1 107.7(9) . . ?
C22 N2 Si2 130.5(14) . . ?
C22 N2 U1 120.1(12) . . ?
Si2 N2 U1 107.6(8) . . ?
C32 N3 Si3 128.3(15) . . ?
C32 N3 U1 125.7(15) . . ?
Si3 N3 U1 105.9(8) . . ?
C1 N4 C6 110(2) . . ?
C1 N4 Si2 123(2) . . ?
C6 N4 Si2 112.8(17) . . ?
C1 N4 U1 114.5(18) . . ?
C6 N4 U1 101.1(15) . . ?
Si2 N4 U1 92.1(7) . . ?
C3 N5 C2 110(2) . . ?
C3 N5 Si3 121.8(19) . . ?
C2 N5 Si3 115.1(14) . . ?
C3 N5 U1 110.1(14) . . ?
C2 N5 U1 103.5(15) . . ?
Si3 N5 U1 92.9(7) . . ?
C4 N6 C5 115(2) . . ?
C4 N6 Si1 118.9(17) . . ?
C5 N6 Si1 114.2(18) . . ?
C4 N6 U1 102.8(13) . . ?
C5 N6 U1 111.2(15) . . ?
Si1 N6 U1 91.1(8) . . ?
N4 C1 C2 115(3) . . ?
C1 C2 N5 118(2) . . ?
C4 C3 N5 121(2) . . ?
C3 C4 N6 119(2) . . ?
C6 C5 N6 117(2) . . ?
C5 C6 N4 120(2) . . ?
C17 C12 C13 118(3) . . ?
C17 C12 N1 118(2) . . ?
C13 C12 N1 124(2) . . ?
C12 C13 C14 120(2) . . ?
C15 C14 C13 116(2) . . ?
C14 C15 C16 125(3) . . ?
C15 C16 C17 118(3) . . ?
C12 C17 C16 123(3) . . ?
C27 C22 N2 120(2) . . ?
C27 C22 C23 112(2) . . ?
N2 C22 C23 127(2) . . ?
C24 C23 C22 124(3) . . ?
C25 C24 C23 120(3) . . ?
C24 C25 C26 119(3) . . ?
C27 C26 C25 121(3) . . ?
C26 C27 C22 124(3) . . ?
C37 C32 N3 125(3) . . ?
C37 C32 C33 113(2) . . ?
N3 C32 C33 122(2) . . ?
C34 C33 C32 121(3) . . ?
C35 C34 C33 121(4) . . ?
C34 C35 C36 123(3) . . ?
C35 C36 C37 114(3) . . ?
C32 C37 C36 127(3) . . ?
C3S C1S C2S 119.6(4) . . ?
C2S C3S C1S 120.8(4) 3_667 . ?
C2S C3S C4S 119.4(13) 3_667 . ?
C1S C3S C4S 119.8(13) . . ?
C3S C2S C1S 119.6(4) 3_667 . ?
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
U1 N1 2.326(19) . ?
U1 N3 2.360(16) . ?
U1 N2 2.367(15) . ?
U1 N5 2.640(18) . ?
U1 N6 2.653(19) . ?
U1 N4 2.677(19) . ?
U1 Si1 3.247(6) . ?
U1 Si3 3.248(7) . ?
U1 Si2 3.275(6) . ?
Si1 N1 1.666(18) . ?
Si1 N6 1.82(2) . ?
Si1 C10 1.83(3) . ?
Si1 C11 1.90(2) . ?
Si2 N2 1.658(17) . ?
Si2 N4 1.789(19) . ?
Si2 C21 1.82(2) . ?
Si2 C20 1.87(2) . ?
Si3 N3 1.676(18) . ?
Si3 N5 1.766(16) . ?
Si3 C30 1.82(2) . ?
Si3 C31 1.84(2) . ?
N1 C12 1.46(3) . ?
N2 C22 1.39(3) . ?
N3 C32 1.35(3) . ?
N4 C1 1.40(3) . ?
N4 C6 1.50(3) . ?
N5 C3 1.42(3) . ?
N5 C2 1.54(3) . ?
N6 C4 1.48(3) . ?
N6 C5 1.48(3) . ?
C1 C2 1.49(3) . ?
C3 C4 1.35(3) . ?
C5 C6 1.46(3) . ?
C12 C17 1.36(3) . ?
C12 C13 1.41(3) . ?
C13 C14 1.46(3) . ?
C14 C15 1.34(3) . ?
C15 C16 1.35(3) . ?
C16 C17 1.37(3) . ?
C22 C27 1.39(3) . ?
C22 C23 1.44(3) . ?
C23 C24 1.38(3) . ?
C24 C25 1.33(4) . ?
C25 C26 1.38(4) . ?
C26 C27 1.38(3) . ?
C32 C37 1.35(3) . ?
C32 C33 1.43(3) . ?
C33 C34 1.38(4) . ?
C34 C35 1.29(4) . ?
C35 C36 1.37(4) . ?
C36 C37 1.39(3) . ?
C1S C3S 1.388(9) . ?
C1S C2S 1.413(9) . ?
C3S C2S 1.385(9) 3_667 ?
C3S C4S 1.456(9) . ?
C2S C3S 1.385(9) 3_667 ?
