#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179742 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003889.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_7003889
loop_
_publ_author_name
'Clough, Christopher R.'
'Müller, Peter'
'Cummins, Christopher C.'
_publ_section_title
;
 6-Coordinate tungsten(vi) tris-n-isopropylanilide complexes: products
 of terminal oxo and nitrido transformations effected by main group
 electrophiles
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4458
_journal_page_last               4463
_journal_paper_doi               10.1039/b801037d
_journal_year                    2008
_chemical_formula_sum            'C37 H56 Cl5 N4 O P W'
_chemical_formula_weight         964.93
_chemical_name_common            W(N=PCl3)(Cl)2(N(i-Pr)Ar)3
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.4620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9389(6)
_cell_length_b                   13.7357(5)
_cell_length_c                   18.9527(6)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.16
_cell_volume                     4114.2(3)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81238
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_T_max  0.8309
_exptl_absorpt_correction_T_min  0.7399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.006
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0332
_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)+(0.0451P)²+10.0260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                8274
_reflns_number_total             9806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801037d.txt
_cod_data_source_block           1-(N=PCl3)(Cl)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
W1 W 0.272681(9) 0.961980(11) 0.840279(7) 0.01476(5) Uani 1 1 d . . .
Cl1 Cl 0.25289(6) 0.95449(7) 0.96762(5) 0.02131(19) Uani 1 1 d . . .
P1 P 0.45052(7) 0.84239(8) 0.91526(6) 0.0243(2) Uani 1 1 d . . .
N1 N 0.3074(2) 0.9721(2) 0.74546(16) 0.0174(6) Uani 1 1 d . . .
Cl2 Cl 0.36966(7) 1.09443(7) 0.88235(5) 0.0253(2) Uani 1 1 d . . .
N2 N 0.1976(2) 0.8495(2) 0.82163(16) 0.0176(6) Uani 1 1 d . . .
Cl3 Cl 0.55021(7) 0.93081(9) 0.93566(6) 0.0317(2) Uani 1 1 d . . .
N3 N 0.1819(2) 1.0614(2) 0.82633(16) 0.0172(6) Uani 1 1 d . . .
Cl4 Cl 0.43472(8) 0.79403(10) 1.01260(6) 0.0390(3) Uani 1 1 d . . .
N4 N 0.3755(2) 0.8750(3) 0.86996(17) 0.0239(7) Uani 1 1 d . . .
Cl5 Cl 0.50256(8) 0.72499(9) 0.87295(7) 0.0412(3) Uani 1 1 d . . .
C11 C 0.2748(3) 1.0481(3) 0.6960(2) 0.0203(8) Uani 1 1 d . . .
C12 C 0.2125(3) 1.0256(3) 0.6395(2) 0.0258(9) Uani 1 1 d . . .
H12A H 0.1926 0.9606 0.6330 0.031 Uiso 1 1 calc R . .
C13 C 0.1794(3) 1.0985(4) 0.5925(2) 0.0304(10) Uani 1 1 d . . .
C14 C 0.2094(3) 1.1931(4) 0.6027(2) 0.0314(10) Uani 1 1 d . . .
H14A H 0.1872 1.2428 0.5708 0.038 Uiso 1 1 calc R . .
C15 C 0.2712(3) 1.2163(3) 0.6587(2) 0.0277(9) Uani 1 1 d . . .
C16 C 0.3044(3) 1.1426(3) 0.7047(2) 0.0223(8) Uani 1 1 d . . .
H16A H 0.3478 1.1574 0.7424 0.027 Uiso 1 1 calc R . .
C17 C 0.3816(2) 0.9189(3) 0.7205(2) 0.0201(8) Uani 1 1 d . . .
H17A H 0.3916 0.8587 0.7501 0.024 Uiso 1 1 calc R . .
C18 C 0.4616(3) 0.9810(3) 0.7342(2) 0.0289(9) Uani 1 1 d . . .
H18A H 0.5090 0.9460 0.7178 0.043 Uiso 1 1 calc R . .
H18B H 0.4744 0.9941 0.7853 0.043 Uiso 1 1 calc R . .
H18C H 0.4526 1.0426 0.7084 0.043 Uiso 1 1 calc R . .
C19 C 0.3648(3) 0.8867(3) 0.6424(2) 0.0282(9) Uani 1 1 d . . .
H19A H 0.4146 0.8523 0.6296 0.042 Uiso 1 1 calc R . .
H19B H 0.3535 0.9440 0.6119 0.042 Uiso 1 1 calc R . .
H19C H 0.3157 0.8432 0.6359 0.042 Uiso 1 1 calc R . .
C21 C 0.2009(3) 0.7915(3) 0.75737(19) 0.0188(8) Uani 1 1 d . . .
C22 C 0.1379(3) 0.8017(3) 0.6993(2) 0.0208(8) Uani 1 1 d . . .
H22A H 0.0929 0.8465 0.7015 0.025 Uiso 1 1 calc R . .
C23 C 0.1410(3) 0.7460(3) 0.6378(2) 0.0241(8) Uani 1 1 d . . .
C24 C 0.2084(3) 0.6815(3) 0.6356(2) 0.0276(9) Uani 1 1 d . . .
H24A H 0.2116 0.6445 0.5937 0.033 Uiso 1 1 calc R . .
C25 C 0.2713(3) 0.6701(3) 0.6936(2) 0.0252(9) Uani 1 1 d . . .
C26 C 0.2664(3) 0.7255(3) 0.7549(2) 0.0214(8) Uani 1 1 d . . .
H26A H 0.3081 0.7178 0.7951 0.026 Uiso 1 1 calc R . .
C27 C 0.1469(2) 0.7990(3) 0.8733(2) 0.0209(8) Uani 1 1 d . . .
H27A H 0.1354 0.8480 0.9099 0.025 Uiso 1 1 calc R . .
C28 C 0.0617(3) 0.7613(3) 0.8380(2) 0.0246(8) Uani 1 1 d . . .
H28A H 0.0292 0.8152 0.8142 0.037 Uiso 1 1 calc R . .
H28B H 0.0304 0.7331 0.8743 0.037 Uiso 1 1 calc R . .
H28C H 0.0709 0.7113 0.8029 0.037 Uiso 1 1 calc R . .
C29 C 0.2003(3) 0.7179(3) 0.9117(2) 0.0259(9) Uani 1 1 d . . .
H29A H 0.2543 0.7448 0.9340 0.039 Uiso 1 1 calc R . .
H29B H 0.2111 0.6675 0.8773 0.039 Uiso 1 1 calc R . .
H29C H 0.1699 0.6892 0.9483 0.039 Uiso 1 1 calc R . .
C31 C 0.0932(2) 1.0313(3) 0.8145(2) 0.0189(7) Uani 1 1 d . . .
C32 C 0.0487(3) 1.0140(3) 0.8717(2) 0.0217(8) Uani 1 1 d . . .
H32A H 0.0768 1.0189 0.9189 0.026 Uiso 1 1 calc R . .
C33 C -0.0371(3) 0.9893(3) 0.8599(2) 0.0234(8) Uani 1 1 d . . .
C34 C -0.0766(3) 0.9829(3) 0.7907(2) 0.0244(9) Uani 1 1 d . . .
H34A H -0.1352 0.9677 0.7825 0.029 Uiso 1 1 calc R . .
C35 C -0.0328(3) 0.9982(3) 0.7326(2) 0.0232(8) Uani 1 1 d . . .
C36 C 0.0522(3) 1.0232(3) 0.7455(2) 0.0217(8) Uani 1 1 d . . .
H36A H 0.0828 1.0349 0.7065 0.026 Uiso 1 1 calc R . .
C37 C 0.1887(3) 1.1706(3) 0.8376(2) 0.0212(8) Uani 1 1 d . . .
H37A H 0.2466 1.1906 0.8284 0.025 Uiso 1 1 calc R . .
C38 C 0.1809(3) 1.1963(3) 0.9151(2) 0.0269(9) Uani 1 1 d . . .
H38A H 0.2215 1.1577 0.9468 0.040 Uiso 1 1 calc R . .
H38B H 0.1233 1.1820 0.9250 0.040 Uiso 1 1 calc R . .
H38C H 0.1928 1.2657 0.9230 0.040 Uiso 1 1 calc R . .
C39 C 0.1256(3) 1.2273(3) 0.7862(2) 0.0270(9) Uani 1 1 d . . .
H39A H 0.1317 1.2085 0.7372 0.041 Uiso 1 1 calc R . .
H39B H 0.1364 1.2972 0.7924 0.041 Uiso 1 1 calc R . .
H39C H 0.0679 1.2126 0.7958 0.041 Uiso 1 1 calc R . .
C131 C 0.1119(4) 1.0741(5) 0.5317(3) 0.0454(13) Uani 1 1 d . . .
H13A H 0.0970 1.1328 0.5035 0.068 Uiso 1 1 calc R . .
H13B H 0.0617 1.0494 0.5506 0.068 Uiso 1 1 calc R . .
H13C H 0.1333 1.0244 0.5016 0.068 Uiso 1 1 calc R . .
C151 C 0.2985(3) 1.3206(4) 0.6717(3) 0.0393(12) Uani 1 1 d . . .
H15A H 0.3424 1.3238 0.7130 0.059 Uiso 1 1 calc R . .
H15B H 0.2498 1.3599 0.6809 0.059 Uiso 1 1 calc R . .
H15C H 0.3212 1.3459 0.6296 0.059 Uiso 1 1 calc R . .
C231 C 0.0728(3) 0.7560(4) 0.5756(2) 0.0320(10) Uani 1 1 d . . .
H23A H 0.0847 0.7120 0.5374 0.048 Uiso 1 1 calc R . .
H23B H 0.0711 0.8233 0.5582 0.048 Uiso 1 1 calc R . .
H23C H 0.0180 0.7392 0.5905 0.048 Uiso 1 1 calc R . .
C251 C 0.3438(3) 0.6012(4) 0.6896(3) 0.0372(11) Uani 1 1 d . . .
H25A H 0.3380 0.5708 0.6424 0.056 Uiso 1 1 calc R . .
H25B H 0.3433 0.5506 0.7260 0.056 Uiso 1 1 calc R . .
H25C H 0.3973 0.6371 0.6976 0.056 Uiso 1 1 calc R . .
C331 C -0.0842(3) 0.9664(4) 0.9218(2) 0.0302(10) Uani 1 1 d . . .
H33A H -0.1434 0.9518 0.9043 0.045 Uiso 1 1 calc R . .
H33B H -0.0817 1.0227 0.9539 0.045 Uiso 1 1 calc R . .
H33C H -0.0582 0.9100 0.9477 0.045 Uiso 1 1 calc R . .
C351 C -0.0756(3) 0.9867(3) 0.6573(2) 0.0312(10) Uani 1 1 d . . .
H35A H -0.0351 1.0011 0.6240 0.047 Uiso 1 1 calc R . .
H35B H -0.1235 1.0318 0.6489 0.047 Uiso 1 1 calc R . .
H35C H -0.0960 0.9197 0.6500 0.047 Uiso 1 1 calc R . .
O1S O 0.3256(4) 1.3995(4) 0.8634(3) 0.0927(18) Uani 1 1 d DU . .
C1S C 0.3285(6) 1.4977(5) 0.8729(4) 0.045(2) Uani 0.745(19) 1 d PDU A 1
H1S1 H 0.2763 1.5284 0.8487 0.054 Uiso 0.745(19) 1 calc PR A 1
H1S2 H 0.3778 1.5257 0.8531 0.054 Uiso 0.745(19) 1 calc PR A 1
C1SA C 0.2806(15) 1.472(2) 0.8931(14) 0.064(8) Uani 0.255(19) 1 d PDU A 2
H1S3 H 0.2297 1.4449 0.9105 0.077 Uiso 0.255(19) 1 calc PR A 2
H1S4 H 0.2624 1.5230 0.8571 0.077 Uiso 0.255(19) 1 calc PR A 2
C2S C 0.3362(6) 1.5144(5) 0.9515(4) 0.081(2) Uani 1 1 d DU . .
H2SA H 0.2800 1.5248 0.9670 0.097 Uiso 0.745(19) 1 calc PR A 1
H2SB H 0.3725 1.5715 0.9654 0.097 Uiso 0.745(19) 1 calc PR A 1
H2SC H 0.3045 1.5492 0.9853 0.097 Uiso 0.255(19) 1 calc PR A 2
H2SD H 0.3784 1.5587 0.9347 0.097 Uiso 0.255(19) 1 calc PR A 2
C3S C 0.3763(6) 1.4224(6) 0.9830(4) 0.088(3) Uani 1 1 d DU A .
H3S1 H 0.4330 1.4357 1.0092 0.106 Uiso 1 1 calc R . .
H3S2 H 0.3406 1.3919 1.0159 0.106 Uiso 1 1 calc R . .
C4S C 0.3823(5) 1.3603(5) 0.9217(5) 0.089(3) Uani 1 1 d DU A .
H4S1 H 0.4410 1.3599 0.9099 0.107 Uiso 1 1 calc R . .
H4S2 H 0.3660 1.2928 0.9320 0.107 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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 W1 N2 97.45(13) . . ?
N1 W1 N3 96.74(13) . . ?
N2 W1 N3 95.80(14) . . ?
N1 W1 N4 88.97(13) . . ?
N2 W1 N4 92.17(13) . . ?
N3 W1 N4 169.50(13) . . ?
N1 W1 Cl2 90.26(10) . . ?
N2 W1 Cl2 171.34(9) . . ?
N3 W1 Cl2 87.18(10) . . ?
N4 W1 Cl2 83.98(10) . . ?
N1 W1 Cl1 170.76(10) . . ?
N2 W1 Cl1 89.48(9) . . ?
N3 W1 Cl1 88.59(9) . . ?
N4 W1 Cl1 84.65(9) . . ?
Cl2 W1 Cl1 82.45(3) . . ?
N4 P1 Cl3 120.05(15) . . ?
N4 P1 Cl4 117.04(14) . . ?
Cl3 P1 Cl4 102.41(7) . . ?
N4 P1 Cl5 111.11(15) . . ?
Cl3 P1 Cl5 101.78(7) . . ?
Cl4 P1 Cl5 101.95(7) . . ?
C11 N1 C17 111.9(3) . . ?
C11 N1 W1 121.6(2) . . ?
C17 N1 W1 125.3(2) . . ?
C21 N2 C27 111.7(3) . . ?
C21 N2 W1 119.5(2) . . ?
C27 N2 W1 127.5(2) . . ?
C31 N3 C37 110.5(3) . . ?
C31 N3 W1 120.0(2) . . ?
C37 N3 W1 128.7(3) . . ?
P1 N4 W1 155.9(2) . . ?
C16 C11 C12 119.7(4) . . ?
C16 C11 N1 120.7(4) . . ?
C12 C11 N1 119.7(4) . . ?
C13 C12 C11 120.2(4) . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 C131 120.9(4) . . ?
C12 C13 C131 120.1(4) . . ?
C15 C14 C13 121.3(4) . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 C151 120.3(4) . . ?
C16 C15 C151 120.6(4) . . ?
C11 C16 C15 120.7(4) . . ?
N1 C17 C18 110.2(3) . . ?
N1 C17 C19 113.2(3) . . ?
C18 C17 C19 111.2(3) . . ?
C26 C21 C22 120.3(4) . . ?
C26 C21 N2 119.5(3) . . ?
C22 C21 N2 120.2(3) . . ?
C21 C22 C23 120.1(4) . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 C231 121.0(4) . . ?
C22 C23 C231 120.2(4) . . ?
C25 C24 C23 121.5(4) . . ?
C24 C25 C26 118.8(4) . . ?
C24 C25 C251 120.5(4) . . ?
C26 C25 C251 120.7(4) . . ?
C21 C26 C25 120.4(4) . . ?
N2 C27 C28 113.0(3) . . ?
N2 C27 C29 109.2(3) . . ?
C28 C27 C29 111.7(3) . . ?
C36 C31 C32 119.7(4) . . ?
C36 C31 N3 119.7(3) . . ?
C32 C31 N3 120.6(3) . . ?
C31 C32 C33 120.3(4) . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 C331 121.0(4) . . ?
C32 C33 C331 120.1(4) . . ?
C33 C34 C35 121.8(4) . . ?
C36 C35 C34 118.4(4) . . ?
C36 C35 C351 120.2(4) . . ?
C34 C35 C351 121.3(4) . . ?
C35 C36 C31 121.0(4) . . ?
N3 C37 C39 112.8(3) . . ?
N3 C37 C38 110.5(3) . . ?
C39 C37 C38 111.5(3) . . ?
C1S O1S C1SA 40.9(14) . . ?
C1S O1S C4S 105.2(6) . . ?
C1SA O1S C4S 105.3(10) . . ?
O1S C1S C2S 106.2(6) . . ?
O1S C1SA C2S 107.4(11) . . ?
C1SA C2S C1S 38.1(14) . . ?
C1SA C2S C3S 99.0(11) . . ?
C1S C2S C3S 104.1(6) . . ?
C4S C3S C2S 104.1(5) . . ?
O1S C4S C3S 107.1(6) . . ?
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
W1 N1 1.953(3) . ?
W1 N2 1.959(3) . ?
W1 N3 1.982(3) . ?
W1 N4 2.047(4) . ?
W1 Cl2 2.4525(10) . ?
W1 Cl1 2.4764(9) . ?
P1 N4 1.449(4) . ?
P1 Cl3 1.9975(16) . ?
P1 Cl4 2.0072(16) . ?
P1 Cl5 2.0259(16) . ?
N1 C11 1.453(5) . ?
N1 C17 1.518(5) . ?
N2 C21 1.461(5) . ?
N2 C27 1.516(5) . ?
N3 C31 1.462(5) . ?
N3 C37 1.518(5) . ?
C11 C16 1.384(6) . ?
C11 C12 1.398(6) . ?
C12 C13 1.397(6) . ?
C13 C14 1.389(7) . ?
C13 C131 1.507(6) . ?
C14 C15 1.387(7) . ?
C15 C16 1.395(6) . ?
C15 C151 1.509(6) . ?
C17 C18 1.527(6) . ?
C17 C19 1.534(5) . ?
C21 C26 1.389(6) . ?
C21 C22 1.396(5) . ?
C22 C23 1.400(5) . ?
C23 C24 1.398(6) . ?
C23 C231 1.504(6) . ?
C24 C25 1.397(6) . ?
C25 C26 1.399(5) . ?
C25 C251 1.504(6) . ?
C27 C28 1.524(6) . ?
C27 C29 1.528(6) . ?
C31 C36 1.388(5) . ?
C31 C32 1.391(6) . ?
C32 C33 1.399(6) . ?
C33 C34 1.381(6) . ?
C33 C331 1.507(6) . ?
C34 C35 1.395(6) . ?
C35 C36 1.388(6) . ?
C35 C351 1.509(6) . ?
C37 C39 1.521(6) . ?
C37 C38 1.531(5) . ?
O1S C1S 1.360(9) . ?
O1S C1SA 1.393(15) . ?
O1S C4S 1.438(8) . ?
C1S C2S 1.497(9) . ?
C1SA C2S 1.444(15) . ?
C2S C3S 1.503(10) . ?
C3S C4S 1.454(10) . ?
