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#$Date: 2018-09-10 11:32:23 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/84/1548481.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_1548481
loop_
_publ_author_name
'Mastalir, Matthias'
'Schweinzer, Clara'
'Weil, Matthias'
'Pittenauer, Ernst'
'Allmaier, Günter'
'Kirchner, Karl'
_publ_section_title
;
 A chromium tricarbonyl complex featuring the
 4,6-bis(diphenylphosphinomethyl)dibenzothiophene (PSPPh) ligand
;
_journal_coden_ASTM              MOCMB7
_journal_issue                   7
_journal_name_full               'Monatshefte für Chemie'
_journal_page_first              1183
_journal_page_last               1187
_journal_paper_doi               10.1007/s00706-016-1707-9
_journal_volume                  147
_journal_year                    2016
_chemical_formula_sum            'C42 H31.5 Cr N O3 P2 S'
_chemical_formula_weight         744.18
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.059(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3922(7)
_cell_length_b                   16.9725(11)
_cell_length_c                   17.7886(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3430.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            96817
_diffrn_reflns_theta_full        33.90
_diffrn_reflns_theta_max         33.90
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.531
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1538
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         13131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0368
_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)+(0.0361P)²+2.3775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                10402
_reflns_number_total             13131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Monatsh-Chem-2016-147-1183.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C42 H31.50 Cr N O3 P2 S'
_cod_database_code               1548481
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
Cr1 Cr 0.450546(17) 0.877073(11) 0.184766(11) 0.01055(4) Uani 1 1 d . . .
P1 P 0.64670(3) 0.839656(18) 0.185140(17) 0.01107(6) Uani 1 1 d . . .
P2 P 0.25666(3) 0.921406(19) 0.174798(18) 0.01238(6) Uani 1 1 d . . .
S1 S 0.48859(3) 0.964198(17) 0.087375(16) 0.01111(6) Uani 1 1 d . . .
C1 C 0.48933(11) 0.95652(8) 0.25684(7) 0.0155(2) Uani 1 1 d . . .
C2 C 0.42609(12) 0.80433(8) 0.25826(8) 0.0176(2) Uani 1 1 d . . .
C3 C 0.40337(12) 0.80032(8) 0.11197(8) 0.0161(2) Uani 1 1 d . . .
O1 O 0.51111(10) 1.00451(7) 0.30126(7) 0.0284(2) Uani 1 1 d . . .
O3 O 0.37078(11) 0.75341(7) 0.06872(7) 0.0275(2) Uani 1 1 d . . .
O2 O 0.41370(11) 0.75769(8) 0.30498(7) 0.0326(3) Uani 1 1 d . . .
C9 C 0.49417(12) 1.11922(7) 0.09222(7) 0.0149(2) Uani 1 1 d . . .
C4 C 0.41673(11) 1.05493(7) 0.09214(7) 0.0128(2) Uani 1 1 d . . .
C10 C 0.61657(12) 1.09365(7) 0.09394(7) 0.0144(2) Uani 1 1 d . . .
C5 C 0.29531(12) 1.06233(8) 0.09498(7) 0.0147(2) Uani 1 1 d . . .
C8 C 0.44675(14) 1.19525(8) 0.09348(8) 0.0197(3) Uani 1 1 d . . .
H8 H 0.4964 1.2401 0.0924 0.024 Uiso 1 1 calc R . .
C6 C 0.25128(13) 1.13900(8) 0.09771(8) 0.0190(3) Uani 1 1 d . . .
H6 H 0.1692 1.1470 0.1006 0.023 Uiso 1 1 calc R . .
C15 C 0.62555(11) 1.01118(7) 0.09699(7) 0.0124(2) Uani 1 1 d . . .
C14 C 0.73213(11) 0.97065(8) 0.10552(7) 0.0135(2) Uani 1 1 d . . .
C13 C 0.83417(12) 1.01677(8) 0.11017(8) 0.0179(2) Uani 1 1 d . . .
H13 H 0.9089 0.9920 0.1179 0.022 Uiso 1 1 calc R . .
C11 C 0.72052(13) 1.13770(8) 0.09487(8) 0.0190(3) Uani 1 1 d . . .
H11 H 0.7177 1.1934 0.0896 0.023 Uiso 1 1 calc R . .
C12 C 0.82770(13) 1.09888(9) 0.10364(8) 0.0202(3) Uani 1 1 d . . .
H12 H 0.8984 1.1287 0.1053 0.024 Uiso 1 1 calc R . .
C7 C 0.32584(14) 1.20408(8) 0.09626(8) 0.0221(3) Uani 1 1 d . . .
H7 H 0.2933 1.2556 0.0972 0.027 Uiso 1 1 calc R . .
C17 C 0.14592(11) 0.84409(8) 0.15569(8) 0.0160(2) Uani 1 1 d . . .
C41 C 0.86089(12) 0.87686(8) 0.27008(8) 0.0186(2) Uani 1 1 d . . .
H41 H 0.8950 0.8820 0.2231 0.022 Uiso 1 1 calc R . .
C36 C 0.74151(11) 0.85807(7) 0.27123(7) 0.0135(2) Uani 1 1 d . . .
C29 C 0.73267(11) 0.88232(7) 0.10907(7) 0.0142(2) Uani 1 1 d . . .
H29A H 0.8152 0.8641 0.1168 0.017 Uiso 1 1 calc R . .
H29B H 0.7003 0.8615 0.0599 0.017 Uiso 1 1 calc R . .
C16 C 0.22016(11) 0.98945(8) 0.09402(7) 0.0151(2) Uani 1 1 d . . .
H16A H 0.2292 0.9606 0.0464 0.018 Uiso 1 1 calc R . .
H16B H 0.1366 1.0054 0.0946 0.018 Uiso 1 1 calc R . .
C31 C 0.64807(13) 0.70474(8) 0.09471(8) 0.0189(2) Uani 1 1 d . . .
H31 H 0.6123 0.7375 0.0563 0.023 Uiso 1 1 calc R . .
C30 C 0.67710(11) 0.73584(7) 0.16649(7) 0.0137(2) Uani 1 1 d . . .
C33 C 0.72184(13) 0.57730(8) 0.13515(9) 0.0236(3) Uani 1 1 d . . .
H33 H 0.7378 0.5237 0.1243 0.028 Uiso 1 1 calc R . .
C24 C 0.12060(13) 1.03738(9) 0.24538(8) 0.0211(3) Uani 1 1 d . . .
H24 H 0.0894 1.0511 0.1962 0.025 Uiso 1 1 calc R . .
C38 C 0.76446(13) 0.86014(9) 0.40799(8) 0.0201(3) Uani 1 1 d . . .
H38 H 0.7316 0.8535 0.4552 0.024 Uiso 1 1 calc R . .
C39 C 0.88244(14) 0.87955(9) 0.40541(8) 0.0215(3) Uani 1 1 d . . .
H39 H 0.9303 0.8869 0.4508 0.026 Uiso 1 1 calc R . .
C28 C 0.24401(12) 0.95549(9) 0.32757(8) 0.0194(3) Uani 1 1 d . . .
H28 H 0.2980 0.9131 0.3353 0.023 Uiso 1 1 calc R . .
C25 C 0.08523(15) 1.07916(10) 0.30696(9) 0.0276(3) Uani 1 1 d . . .
H25 H 0.0308 1.1214 0.2997 0.033 Uiso 1 1 calc R . .
C32 C 0.67135(14) 0.62612(9) 0.07940(9) 0.0232(3) Uani 1 1 d . . .
H32 H 0.6525 0.6057 0.0303 0.028 Uiso 1 1 calc R . .
C27 C 0.20787(14) 0.99737(10) 0.38912(8) 0.0260(3) Uani 1 1 d . . .
H27 H 0.2374 0.9834 0.4386 0.031 Uiso 1 1 calc R . .
C23 C 0.20143(11) 0.97543(8) 0.25462(7) 0.0158(2) Uani 1 1 d . . .
C34 C 0.74876(14) 0.60708(8) 0.20657(9) 0.0231(3) Uani 1 1 d . . .
H34 H 0.7820 0.5736 0.2452 0.028 Uiso 1 1 calc R . .
C35 C 0.72738(13) 0.68595(8) 0.22216(8) 0.0189(2) Uani 1 1 d . . .
H35 H 0.7473 0.7060 0.2713 0.023 Uiso 1 1 calc R . .
C37 C 0.69424(12) 0.85044(8) 0.34136(7) 0.0171(2) Uani 1 1 d . . .
H37 H 0.6131 0.8385 0.3435 0.021 Uiso 1 1 calc R . .
C20 C -0.00380(15) 0.71457(10) 0.12872(10) 0.0300(3) Uani 1 1 d . . .
H20 H -0.0544 0.6706 0.1194 0.036 Uiso 1 1 calc R . .
C22 C 0.13358(14) 0.78668(9) 0.21108(9) 0.0250(3) Uani 1 1 d . . .
H22 H 0.1768 0.7916 0.2585 0.030 Uiso 1 1 calc R . .
C21 C 0.05915(16) 0.72274(10) 0.19780(10) 0.0319(4) Uani 1 1 d . . .
H21 H 0.0513 0.6845 0.2361 0.038 Uiso 1 1 calc R . .
C40 C 0.93018(13) 0.88815(9) 0.33657(9) 0.0225(3) Uani 1 1 d . . .
H40 H 1.0108 0.9019 0.3348 0.027 Uiso 1 1 calc R . .
C18 C 0.08148(13) 0.83530(9) 0.08671(9) 0.0231(3) Uani 1 1 d . . .
H18 H 0.0881 0.8737 0.0484 0.028 Uiso 1 1 calc R . .
C19 C 0.00734(15) 0.77063(10) 0.07345(10) 0.0293(3) Uani 1 1 d . . .
H19 H -0.0358 0.7651 0.0260 0.035 Uiso 1 1 calc R . .
C26 C 0.12911(16) 1.05933(10) 0.37877(9) 0.0293(3) Uani 1 1 d . . .
H26 H 0.1054 1.0881 0.4210 0.035 Uiso 1 1 calc R . .
C1S C 0.500(3) 1.0208(16) 0.494(2) 0.129(11) Uani 0.50 1 d P . .
C2S C 0.4697(7) 0.9406(7) 0.4740(4) 0.083(3) Uani 0.50 1 d P . .
N1S N 0.4422(8) 0.8748(5) 0.4556(4) 0.120(3) Uani 0.50 1 d P . .
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'
Cr Cr 0.3209 0.6236 '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
C2 Cr1 C3 88.52(6) . .
C2 Cr1 C1 92.10(6) . .
C3 Cr1 C1 176.79(6) . .
C2 Cr1 P1 90.49(4) . .
C3 Cr1 P1 92.31(4) . .
C1 Cr1 P1 90.83(4) . .
C2 Cr1 P2 94.63(4) . .
C3 Cr1 P2 87.04(4) . .
C1 Cr1 P2 89.78(4) . .
P1 Cr1 P2 174.821(14) . .
C2 Cr1 S1 176.52(5) . .
C3 Cr1 S1 89.25(4) . .
C1 Cr1 S1 90.27(4) . .
P1 Cr1 S1 86.926(12) . .
P2 Cr1 S1 87.927(13) . .
C30 P1 C36 101.96(6) . .
C30 P1 C29 97.24(6) . .
C36 P1 C29 103.30(6) . .
C30 P1 Cr1 117.19(4) . .
C36 P1 Cr1 117.68(4) . .
C29 P1 Cr1 116.41(4) . .
C17 P2 C23 103.37(6) . .
C17 P2 C16 100.78(6) . .
C23 P2 C16 102.48(6) . .
C17 P2 Cr1 114.77(4) . .
C23 P2 Cr1 118.50(5) . .
C16 P2 Cr1 114.64(4) . .
C4 S1 C15 90.64(6) . .
C4 S1 Cr1 114.11(4) . .
C15 S1 Cr1 115.21(4) . .
O1 C1 Cr1 178.78(12) . .
O2 C2 Cr1 178.21(13) . .
O3 C3 Cr1 177.54(12) . .
C8 C9 C4 118.27(13) . .
C8 C9 C10 130.05(12) . .
C4 C9 C10 111.63(11) . .
C5 C4 C9 123.75(12) . .
C5 C4 S1 123.39(10) . .
C9 C4 S1 112.86(10) . .
C11 C10 C15 118.21(13) . .
C11 C10 C9 130.40(12) . .
C15 C10 C9 111.36(11) . .
C4 C5 C6 116.43(12) . .
C4 C5 C16 119.43(11) . .
C6 C5 C16 124.14(12) . .
C7 C8 C9 118.98(13) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C7 C6 C5 121.10(13) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C14 C15 C10 123.81(12) . .
C14 C15 S1 123.33(10) . .
C10 C15 S1 112.86(10) . .
C15 C14 C13 116.36(12) . .
C15 C14 C29 119.89(11) . .
C13 C14 C29 123.75(12) . .
C14 C13 C12 120.89(13) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C12 C11 C10 119.02(13) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C11 C12 C13 121.54(13) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C8 C7 C6 121.44(13) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C18 C17 C22 118.21(13) . .
C18 C17 P2 123.53(11) . .
C22 C17 P2 117.99(11) . .
C40 C41 C36 120.93(13) . .
C40 C41 H41 119.5 . .
C36 C41 H41 119.5 . .
C41 C36 C37 118.05(12) . .
C41 C36 P1 122.78(10) . .
C37 C36 P1 119.13(10) . .
C14 C29 P1 114.59(9) . .
C14 C29 H29A 108.6 . .
P1 C29 H29A 108.6 . .
C14 C29 H29B 108.6 . .
P1 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C5 C16 P2 113.85(9) . .
C5 C16 H16A 108.8 . .
P2 C16 H16A 108.8 . .
C5 C16 H16B 108.8 . .
P2 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
C32 C31 C30 120.29(13) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C35 C30 C31 118.52(12) . .
C35 C30 P1 121.95(10) . .
C31 C30 P1 119.53(10) . .
C34 C33 C32 119.55(13) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C25 C24 C23 121.09(14) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C39 C38 C37 119.96(13) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C40 C39 C38 119.81(13) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C27 C28 C23 120.35(14) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
C26 C25 C24 119.96(15) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C33 C32 C31 120.58(14) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C26 C27 C28 120.51(14) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C28 C23 C24 118.30(12) . .
C28 C23 P2 118.83(10) . .
C24 C23 P2 122.84(10) . .
C33 C34 C35 120.30(14) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C30 120.74(13) . .
C34 C35 H35 119.6 . .
C30 C35 H35 119.6 . .
C38 C37 C36 120.93(13) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C19 C20 C21 119.67(15) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C21 C22 C17 121.02(15) . .
C21 C22 H22 119.5 . .
C17 C22 H22 119.5 . .
C20 C21 C22 120.08(16) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C39 C40 C41 120.30(14) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C17 C18 C19 120.56(15) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C20 C19 C18 120.46(15) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C25 C26 C27 119.78(14) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C1S C1S C2S 120(9) 3_676 3_676
C1S C1S C2S 34(4) 3_676 .
C2S C1S C2S 154(5) 3_676 .
C1S C2S N1S 156(3) 3_676 .
C1S C2S C1S 26(5) 3_676 .
N1S C2S C1S 177.8(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C2 1.8337(14) .
Cr1 C3 1.8879(14) .
Cr1 C1 1.8914(13) .
Cr1 P1 2.3226(4) .
Cr1 P2 2.3283(4) .
Cr1 S1 2.3414(4) .
P1 C30 1.8306(13) .
P1 C36 1.8373(13) .
P1 C29 1.8714(13) .
P2 C17 1.8354(14) .
P2 C23 1.8382(13) .
P2 C16 1.8674(13) .
S1 C4 1.7488(12) .
S1 C15 1.7498(13) .
C1 O1 1.1495(17) .
C2 O2 1.1636(17) .
C3 O3 1.1502(17) .
C9 C8 1.3998(18) .
C9 C4 1.4031(18) .
C9 C10 1.4586(19) .
C4 C5 1.3935(18) .
C10 C11 1.3996(19) .
C10 C15 1.4042(17) .
C5 C6 1.3967(18) .
C5 C16 1.5037(19) .
C8 C7 1.390(2) .
C8 H8 0.9500 .
C6 C7 1.395(2) .
C6 H6 0.9500 .
C15 C14 1.3944(18) .
C14 C13 1.3990(18) .
C14 C29 1.5006(18) .
C13 C12 1.400(2) .
C13 H13 0.9500 .
C11 C12 1.387(2) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C7 H7 0.9500 .
C17 C18 1.393(2) .
C17 C22 1.400(2) .
C41 C40 1.388(2) .
C41 C36 1.3985(19) .
C41 H41 0.9500 .
C36 C37 1.3991(18) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C31 C32 1.391(2) .
C31 C30 1.3995(18) .
C31 H31 0.9500 .
C30 C35 1.3948(18) .
C33 C34 1.382(2) .
C33 C32 1.386(2) .
C33 H33 0.9500 .
C24 C25 1.388(2) .
C24 C23 1.400(2) .
C24 H24 0.9500 .
C38 C39 1.388(2) .
C38 C37 1.3921(19) .
C38 H38 0.9500 .
C39 C40 1.382(2) .
C39 H39 0.9500 .
C28 C27 1.392(2) .
C28 C23 1.3946(19) .
C28 H28 0.9500 .
C25 C26 1.380(2) .
C25 H25 0.9500 .
C32 H32 0.9500 .
C27 C26 1.386(2) .
C27 H27 0.9500 .
C34 C35 1.3919(19) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C37 H37 0.9500 .
C20 C19 1.381(3) .
C20 C21 1.385(3) .
C20 H20 0.9500 .
C22 C21 1.387(2) .
C22 H22 0.9500 .
C21 H21 0.9500 .
C40 H40 0.9500 .
C18 C19 1.395(2) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C26 H26 0.9500 .
C1S C1S 0.74(6) 3_676
C1S C2S 0.92(3) 3_676
C1S C2S 1.44(2) .
C2S C1S 0.92(3) 3_676
C2S N1S 1.198(12) .
