#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/04/7010448.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_7010448
loop_
_publ_author_name
'Sarsfield, Mark J.'
'Said, Musa'
'Thornton-Pett, Mark'
'Gerrard, Lee A.'
'Bochmann, Manfred'
_publ_section_title
;
 The reactivity of trimethylsilyliminophosphines towards titanium and
 zirconium halides
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              822
_journal_paper_doi               10.1039/b009082o
_journal_year                    2001
_chemical_formula_sum            'C40 H48 Cl2 N P Ti'
_chemical_formula_weight         692.56
_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                 112.136(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5778(5)
_cell_length_b                   10.3318(3)
_cell_length_c                   19.8983(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3728.24(17)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets 
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29110
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0062(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0673P)²+1.4280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                6403
_reflns_number_total             7286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009082o.txt
_cod_data_source_block           msp174
_cod_original_cell_volume        3728.24(16)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7010448
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
Ti1 Ti 0.461215(17) 0.76403(3) 0.196986(16) 0.02501(12) Uani 1 1 d . . .
Cl1 Cl 0.50985(3) 0.92158(5) 0.28432(3) 0.03877(15) Uani 1 1 d . . .
Cl2 Cl 0.51865(3) 0.81149(5) 0.11729(2) 0.03426(14) Uani 1 1 d . . .
C1 C 0.34827(10) 0.6560(2) 0.16941(11) 0.0348(4) Uani 1 1 d . . .
C2 C 0.35133(10) 0.6972(2) 0.10291(10) 0.0315(4) Uani 1 1 d . . .
C3 C 0.34776(10) 0.83481(19) 0.10049(10) 0.0308(4) Uani 1 1 d . . .
C4 C 0.34447(10) 0.8781(2) 0.16636(11) 0.0350(4) Uani 1 1 d . . .
C5 C 0.34620(11) 0.7674(2) 0.20973(11) 0.0364(5) Uani 1 1 d . . .
C6 C 0.34482(13) 0.5174(2) 0.19145(15) 0.0537(6) Uani 1 1 d . . .
H6A H 0.2932 0.4919 0.1784 0.081 Uiso 1 1 calc R . .
H6B H 0.3712 0.5088 0.2440 0.081 Uiso 1 1 calc R . .
H6C H 0.3678 0.4613 0.1662 0.081 Uiso 1 1 calc R . .
C7 C 0.35168(12) 0.6117(2) 0.04199(12) 0.0460(5) Uani 1 1 d . . .
H7A H 0.3802 0.5332 0.0620 0.069 Uiso 1 1 calc R . .
H7B H 0.3741 0.6582 0.0126 0.069 Uiso 1 1 calc R . .
H7C H 0.3009 0.5879 0.0116 0.069 Uiso 1 1 calc R . .
C8 C 0.34432(13) 0.9168(2) 0.03692(12) 0.0459(5) Uani 1 1 d . . .
H8A H 0.2973 0.9018 -0.0036 0.069 Uiso 1 1 calc R . .
H8B H 0.3851 0.8937 0.0221 0.069 Uiso 1 1 calc R . .
H8C H 0.3483 1.0083 0.0508 0.069 Uiso 1 1 calc R . .
C9 C 0.33627(14) 1.0154(2) 0.18684(14) 0.0545(6) Uani 1 1 d . . .
H9A H 0.3499 1.0745 0.1555 0.082 Uiso 1 1 calc R . .
H9B H 0.3686 1.0302 0.2375 0.082 Uiso 1 1 calc R . .
H9C H 0.2849 1.0311 0.1809 0.082 Uiso 1 1 calc R . .
C10 C 0.34111(14) 0.7716(3) 0.28337(12) 0.0570(7) Uani 1 1 d . . .
H10A H 0.3815 0.8242 0.3163 0.085 Uiso 1 1 calc R . .
H10B H 0.3447 0.6835 0.3027 0.085 Uiso 1 1 calc R . .
H10C H 0.2938 0.8098 0.2791 0.085 Uiso 1 1 calc R . .
N1 N 0.50788(9) 0.62028(15) 0.23809(8) 0.0305(3) Uani 1 1 d . . .
P1 P 0.56055(2) 0.49827(4) 0.26209(2) 0.02557(13) Uani 1 1 d . . .
C11 C 0.65583(10) 0.54492(19) 0.28891(9) 0.0295(4) Uani 1 1 d . . .
C12 C 0.70988(11) 0.4513(2) 0.29928(11) 0.0379(4) Uani 1 1 d . . .
H12 H 0.6966 0.3628 0.2900 0.045 Uiso 1 1 calc R . .
C13 C 0.78358(12) 0.4881(3) 0.32334(12) 0.0475(6) Uani 1 1 d . . .
H13 H 0.8208 0.4248 0.3305 0.057 Uiso 1 1 calc R . .
C14 C 0.80247(12) 0.6175(3) 0.33684(12) 0.0489(6) Uani 1 1 d . . .
H14 H 0.8528 0.6426 0.3529 0.059 Uiso 1 1 calc R . .
C15 C 0.74887(12) 0.7104(2) 0.32724(12) 0.0452(5) Uani 1 1 d . . .
H15 H 0.7625 0.7987 0.3372 0.054 Uiso 1 1 calc R . .
C16 C 0.67515(11) 0.6749(2) 0.30307(11) 0.0353(4) Uani 1 1 d . . .
H16 H 0.6381 0.7386 0.2962 0.042 Uiso 1 1 calc R . .
C21 C 0.53932(10) 0.38011(18) 0.19016(9) 0.0276(4) Uani 1 1 d . . .
C22 C 0.52300(11) 0.25183(18) 0.19856(11) 0.0330(4) Uani 1 1 d . . .
H22 H 0.5259 0.2214 0.2446 0.040 Uiso 1 1 calc R . .
C23 C 0.50239(11) 0.1679(2) 0.13971(11) 0.0369(4) Uani 1 1 d . . .
H23 H 0.4909 0.0803 0.1456 0.044 Uiso 1 1 calc R . .
C24 C 0.49852(11) 0.2112(2) 0.07283(11) 0.0363(4) Uani 1 1 d . . .
H24 H 0.4841 0.1536 0.0327 0.044 Uiso 1 1 calc R . .
C25 C 0.51565(12) 0.3387(2) 0.06420(10) 0.0376(4) Uani 1 1 d . . .
H25 H 0.5135 0.3681 0.0182 0.045 Uiso 1 1 calc R . .
C26 C 0.53588(11) 0.4234(2) 0.12230(10) 0.0341(4) Uani 1 1 d . . .
H26 H 0.5474 0.5108 0.1161 0.041 Uiso 1 1 calc R . .
C31 C 0.55403(11) 0.41509(18) 0.33991(10) 0.0308(4) Uani 1 1 d . . .
H31A H 0.5049 0.3740 0.3258 0.037 Uiso 1 1 calc R . .
H31B H 0.5918 0.3460 0.3560 0.037 Uiso 1 1 calc R . .
C32 C 0.56538(11) 0.50841(18) 0.40169(10) 0.0301(4) Uani 1 1 d . . .
C33 C 0.63519(11) 0.5349(2) 0.45225(10) 0.0366(4) Uani 1 1 d . . .
H33 H 0.6768 0.4919 0.4492 0.044 Uiso 1 1 calc R . .
C34 C 0.64474(11) 0.6239(2) 0.50730(11) 0.0381(5) Uani 1 1 d . . .
H34 H 0.6931 0.6407 0.5414 0.046 Uiso 1 1 calc R . .
C35 C 0.58523(10) 0.68919(19) 0.51386(10) 0.0305(4) Uani 1 1 d . . .
C36 C 0.51582(11) 0.6615(2) 0.46293(11) 0.0357(4) Uani 1 1 d . . .
H36 H 0.4740 0.7042 0.4658 0.043 Uiso 1 1 calc R . .
C37 C 0.50599(11) 0.5726(2) 0.40781(11) 0.0361(4) Uani 1 1 d . . .
H37 H 0.4577 0.5555 0.3737 0.043 Uiso 1 1 calc R . .
C38 C 0.59860(11) 0.7885(2) 0.57466(10) 0.0333(4) Uani 1 1 d . . .
C39 C 0.64446(14) 0.9009(2) 0.56332(14) 0.0486(5) Uani 1 1 d . . .
H39A H 0.6929 0.8687 0.5673 0.073 Uiso 1 1 calc R . .
H39B H 0.6508 0.9672 0.6004 0.073 Uiso 1 1 calc R . .
H39C H 0.6190 0.9385 0.5151 0.073 Uiso 1 1 calc R . .
C40 C 0.64100(13) 0.7244(2) 0.64841(11) 0.0435(5) Uani 1 1 d . . .
H40A H 0.6118 0.6528 0.6558 0.065 Uiso 1 1 calc R . .
H40B H 0.6500 0.7884 0.6872 0.065 Uiso 1 1 calc R . .
H40C H 0.6882 0.6913 0.6492 0.065 Uiso 1 1 calc R . .
C41 C 0.52652(12) 0.8442(2) 0.57547(12) 0.0400(5) Uani 1 1 d . . .
H41A H 0.5007 0.8908 0.5301 0.060 Uiso 1 1 calc R . .
H41B H 0.5374 0.9038 0.6165 0.060 Uiso 1 1 calc R . .
H41C H 0.4953 0.7735 0.5804 0.060 Uiso 1 1 calc R . .
C1S C 0.72247(12) 0.18776(19) 0.47734(12) 0.0384(5) Uani 1 1 d . . .
C2S C 0.79301(13) 0.2175(2) 0.48034(12) 0.0424(5) Uani 1 1 d . . .
H2S H 0.8259 0.2640 0.5208 0.051 Uiso 1 1 calc R . .
C3S C 0.81589(12) 0.1805(2) 0.42533(13) 0.0457(5) Uani 1 1 d . . .
H3S H 0.8641 0.2018 0.4282 0.055 Uiso 1 1 calc R . .
C4S C 0.76891(13) 0.1130(2) 0.36646(12) 0.0457(5) Uani 1 1 d . . .
H4S H 0.7846 0.0879 0.3287 0.055 Uiso 1 1 calc R . .
C5S C 0.69855(13) 0.0816(2) 0.36237(12) 0.0446(5) Uani 1 1 d . . .
H5S H 0.6660 0.0346 0.3219 0.054 Uiso 1 1 calc R . .
C6S C 0.67602(12) 0.1189(2) 0.41743(12) 0.0414(5) Uani 1 1 d . . .
H6S H 0.6278 0.0971 0.4143 0.050 Uiso 1 1 calc R . .
C7S C 0.69839(15) 0.2275(2) 0.53770(14) 0.0509(6) Uani 1 1 d . . .
H7S1 H 0.6450 0.2150 0.5224 0.076 Uiso 1 1 calc R . .
H7S2 H 0.7104 0.3190 0.5494 0.076 Uiso 1 1 calc R . .
H7S3 H 0.7240 0.1746 0.5807 0.076 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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 Ti1 Cl1 104.39(5) . . ?
N1 Ti1 Cl2 101.21(5) . . ?
Cl1 Ti1 Cl2 101.38(2) . . ?
N1 Ti1 C1 89.20(7) . . ?
Cl1 Ti1 C1 126.55(6) . . ?
Cl2 Ti1 C1 126.70(5) . . ?
N1 Ti1 C5 108.02(7) . . ?
Cl1 Ti1 C5 92.77(5) . . ?
Cl2 Ti1 C5 143.11(5) . . ?
C1 Ti1 C5 34.90(7) . . ?
N1 Ti1 C2 106.13(7) . . ?
Cl1 Ti1 C2 142.86(5) . . ?
Cl2 Ti1 C2 92.95(5) . . ?
C1 Ti1 C2 34.89(7) . . ?
C5 Ti1 C2 57.87(7) . . ?
N1 Ti1 C4 142.38(7) . . ?
Cl1 Ti1 C4 85.93(5) . . ?
Cl2 Ti1 C4 112.22(5) . . ?
C1 Ti1 C4 57.29(7) . . ?
C5 Ti1 C4 34.54(7) . . ?
C2 Ti1 C4 56.94(7) . . ?
N1 Ti1 C3 140.59(7) . . ?
Cl1 Ti1 C3 112.11(5) . . ?
Cl2 Ti1 C3 86.02(5) . . ?
C1 Ti1 C3 57.34(7) . . ?
C5 Ti1 C3 57.10(6) . . ?
C2 Ti1 C3 34.47(7) . . ?
C4 Ti1 C3 33.61(6) . . ?
C5 C1 C2 107.91(18) . . ?
C5 C1 C6 126.5(2) . . ?
C2 C1 C6 125.5(2) . . ?
C5 C1 Ti1 72.92(11) . . ?
C2 C1 Ti1 72.99(11) . . ?
C6 C1 Ti1 121.65(14) . . ?
C1 C2 C3 108.27(17) . . ?
C1 C2 C7 126.4(2) . . ?
C3 C2 C7 125.11(18) . . ?
C1 C2 Ti1 72.12(11) . . ?
C3 C2 Ti1 75.71(10) . . ?
C7 C2 Ti1 122.14(13) . . ?
C4 C3 C2 107.73(17) . . ?
C4 C3 C8 126.93(19) . . ?
C2 C3 C8 125.28(18) . . ?
C4 C3 Ti1 73.14(10) . . ?
C2 C3 Ti1 69.82(10) . . ?
C8 C3 Ti1 124.80(13) . . ?
C3 C4 C5 108.02(17) . . ?
C3 C4 C9 126.8(2) . . ?
C5 C4 C9 125.1(2) . . ?
C3 C4 Ti1 73.24(11) . . ?
C5 C4 Ti1 69.77(11) . . ?
C9 C4 Ti1 125.13(15) . . ?
C1 C5 C4 108.01(17) . . ?
C1 C5 C10 127.1(2) . . ?
C4 C5 C10 124.8(2) . . ?
C1 C5 Ti1 72.18(11) . . ?
C4 C5 Ti1 75.69(11) . . ?
C10 C5 Ti1 121.38(14) . . ?
P1 N1 Ti1 165.69(11) . . ?
N1 P1 C11 111.10(9) . . ?
N1 P1 C21 111.69(8) . . ?
C11 P1 C21 108.59(8) . . ?
N1 P1 C31 112.74(9) . . ?
C11 P1 C31 105.75(9) . . ?
C21 P1 C31 106.65(8) . . ?
C12 C11 C16 120.41(18) . . ?
C12 C11 P1 120.21(15) . . ?
C16 C11 P1 119.28(15) . . ?
C11 C12 C13 119.6(2) . . ?
C14 C13 C12 119.8(2) . . ?
C15 C14 C13 120.7(2) . . ?
C14 C15 C16 120.1(2) . . ?
C15 C16 C11 119.5(2) . . ?
C22 C21 C26 119.45(17) . . ?
C22 C21 P1 122.99(14) . . ?
C26 C21 P1 117.48(14) . . ?
C21 C22 C23 120.11(18) . . ?
C24 C23 C22 120.24(19) . . ?
C23 C24 C25 120.00(18) . . ?
C26 C25 C24 120.29(18) . . ?
C25 C26 C21 119.89(18) . . ?
C32 C31 P1 110.81(13) . . ?
C37 C32 C33 118.26(18) . . ?
C37 C32 C31 120.43(17) . . ?
C33 C32 C31 121.29(17) . . ?
C32 C33 C34 120.45(18) . . ?
C33 C34 C35 121.72(18) . . ?
C36 C35 C34 117.08(18) . . ?
C36 C35 C38 123.03(17) . . ?
C34 C35 C38 119.87(17) . . ?
C35 C36 C37 121.41(18) . . ?
C32 C37 C36 121.07(18) . . ?
C41 C38 C35 112.12(16) . . ?
C41 C38 C39 108.08(18) . . ?
C35 C38 C39 109.02(16) . . ?
C41 C38 C40 108.67(17) . . ?
C35 C38 C40 109.61(17) . . ?
C39 C38 C40 109.30(18) . . ?
C6S C1S C2S 117.8(2) . . ?
C6S C1S C7S 121.6(2) . . ?
C2S C1S C7S 120.6(2) . . ?
C3S C2S C1S 121.1(2) . . ?
C4S C3S C2S 120.1(2) . . ?
C3S C4S C5S 119.9(2) . . ?
C6S C5S C4S 119.7(2) . . ?
C5S C6S C1S 121.4(2) . . ?
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
Ti1 N1 1.7737(16) . ?
Ti1 Cl1 2.3085(5) . ?
Ti1 Cl2 2.3158(5) . ?
Ti1 C1 2.3496(19) . ?
Ti1 C5 2.359(2) . ?
Ti1 C2 2.3610(18) . ?
Ti1 C4 2.4363(19) . ?
Ti1 C3 2.4375(18) . ?
C1 C5 1.412(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.507(3) . ?
C2 C3 1.424(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.409(3) . ?
C3 C8 1.503(3) . ?
C4 C5 1.425(3) . ?
C4 C9 1.501(3) . ?
C5 C10 1.506(3) . ?
N1 P1 1.5841(16) . ?
P1 C11 1.8018(19) . ?
P1 C21 1.8066(18) . ?
P1 C31 1.8170(18) . ?
C11 C12 1.390(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.386(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.388(3) . ?
C21 C22 1.388(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.384(3) . ?
C31 C32 1.511(3) . ?
C32 C37 1.383(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.388(3) . ?
C34 C35 1.394(3) . ?
C35 C36 1.385(3) . ?
C35 C38 1.532(3) . ?
C36 C37 1.387(3) . ?
C38 C41 1.530(3) . ?
C38 C39 1.535(3) . ?
C38 C40 1.537(3) . ?
C1S C6S 1.392(3) . ?
C1S C2S 1.394(3) . ?
C1S C7S 1.504(3) . ?
C2S C3S 1.384(3) . ?
C3S C4S 1.376(3) . ?
C4S C5S 1.387(3) . ?
C5S C6S 1.381(3) . ?
