#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015286.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_7015286
loop_
_publ_author_name
'Hänninen, Mikko M'
'Sillanpää, Reijo'
'Kivelä, Henri'
'Lehtonen, Ari'
_publ_section_title
;
 Imidotungsten(VI) complexes with chelating amino and imino phenolates.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2868
_journal_page_last               2874
_journal_paper_doi               10.1039/c0dt01438a
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H31 Cl3 N2 O W'
_chemical_formula_sum            'C27 H31 Cl3 N2 O W'
_chemical_formula_weight         689.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-02-26T11:20:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.262(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.780(5)
_cell_length_b                   14.203(5)
_cell_length_c                   14.757(5)
_cell_measurement_reflns_used    6927
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     2786.3(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.512378E-1
_diffrn_orient_matrix_UB_12      0.69829E-2
_diffrn_orient_matrix_UB_13      -0.240688E-1
_diffrn_orient_matrix_UB_21      -0.254772E-1
_diffrn_orient_matrix_UB_22      0.682264E-1
_diffrn_orient_matrix_UB_23      0.25042E-1
_diffrn_orient_matrix_UB_31      0.280113E-1
_diffrn_orient_matrix_UB_32      0.748272E-1
_diffrn_orient_matrix_UB_33      -0.205868E-1
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18167
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.1
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.455
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.0891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                4949
_reflns_number_total             5464
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0dt01438a.txt
_cod_data_source_block           import
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      p_1_21/n_1
_cod_database_code               7015286
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
W1 W 0.280943(8) 0.434092(8) 0.103173(8) 0.01651(5) Uani 1 1 d . . .
Cl1 Cl 0.24933(6) 0.50343(6) 0.23736(5) 0.02721(18) Uani 1 1 d . . .
Cl3 Cl 0.33703(6) 0.39787(6) -0.03094(5) 0.02902(18) Uani 1 1 d . . .
Cl2 Cl 0.16869(6) 0.54000(6) 0.01101(5) 0.02737(18) Uani 1 1 d . . .
N1 N 0.19610(17) 0.34240(18) 0.09701(16) 0.0194(5) Uani 1 1 d . . .
N8 N 0.40091(18) 0.55288(17) 0.12189(17) 0.0188(5) Uani 1 1 d . . .
O1 O 0.39343(14) 0.37093(14) 0.17864(13) 0.0196(4) Uani 1 1 d . . .
C3 C 0.6442(2) 0.3075(2) 0.30965(18) 0.0176(6) Uani 1 1 d . . .
H3 H 0.6781 0.2574 0.3447 0.021 Uiso 1 1 calc R . .
C2 C 0.5408(2) 0.2991(2) 0.27160(18) 0.0164(6) Uani 1 1 d . . .
C14 C 0.3734(3) 0.6667(3) -0.0072(2) 0.0308(8) Uani 1 1 d . . .
H14 H 0.387 0.6197 -0.046 0.037 Uiso 1 1 calc R . .
C4 C 0.7004(2) 0.3867(2) 0.29844(19) 0.0183(6) Uani 1 1 d . . .
C7 C 0.4950(2) 0.5431(2) 0.1651(2) 0.0187(6) Uani 1 1 d . . .
H7 H 0.5357 0.5955 0.1663 0.022 Uiso 1 1 calc R . .
C26 C -0.0310(3) 0.1472(3) 0.0853(2) 0.0341(9) Uani 1 1 d . . .
H26 H -0.0823 0.1038 0.0824 0.041 Uiso 1 1 calc R . .
C6 C 0.5440(2) 0.4596(2) 0.2117(2) 0.0180(6) Uani 1 1 d . . .
C19 C 0.8155(2) 0.3846(2) 0.3381(2) 0.0249(7) Uani 1 1 d . . .
C9 C 0.3751(2) 0.6471(2) 0.0847(2) 0.0189(6) Uani 1 1 d . . .
C24 C 0.1413(2) 0.1803(2) 0.0916(2) 0.0277(7) Uani 1 1 d . . .
H24 H 0.2057 0.1596 0.093 0.033 Uiso 1 1 calc R . .
C23 C 0.1215(2) 0.2757(2) 0.09408(19) 0.0180(6) Uani 1 1 d . . .
C16 C 0.4395(2) 0.1643(2) 0.1865(2) 0.0221(7) Uani 1 1 d . . .
H16A H 0.494 0.1493 0.1597 0.033 Uiso 1 1 calc R . .
H16B H 0.3942 0.207 0.1458 0.033 Uiso 1 1 calc R . .
H16C H 0.4043 0.1076 0.1936 0.033 Uiso 1 1 calc R . .
C10 C 0.3541(2) 0.7156(2) 0.1426(2) 0.0264(7) Uani 1 1 d . . .
H10 H 0.355 0.7013 0.2043 0.032 Uiso 1 1 calc R . .
C1 C 0.4928(2) 0.3768(2) 0.22074(19) 0.0168(6) Uani 1 1 d . . .
C5 C 0.6487(2) 0.4630(2) 0.25067(19) 0.0197(6) Uani 1 1 d . . .
H5 H 0.6838 0.5174 0.2442 0.024 Uiso 1 1 calc R . .
C27 C -0.0505(2) 0.2419(3) 0.0882(2) 0.0320(8) Uani 1 1 d . . .
H27 H -0.1151 0.2621 0.0868 0.038 Uiso 1 1 calc R . .
C28 C 0.0251(2) 0.3075(3) 0.0932(2) 0.0258(7) Uani 1 1 d . . .
H28 H 0.012 0.3715 0.0959 0.031 Uiso 1 1 calc R . .
C15 C 0.4814(2) 0.2105(2) 0.28312(19) 0.0175(6) Uani 1 1 d . . .
C18 C 0.3955(2) 0.2360(2) 0.3277(2) 0.0238(7) Uani 1 1 d . . .
H18A H 0.3653 0.1793 0.343 0.036 Uiso 1 1 calc R . .
H18B H 0.3458 0.2725 0.284 0.036 Uiso 1 1 calc R . .
H18C H 0.422 0.272 0.3838 0.036 Uiso 1 1 calc R . .
C11 C 0.3316(3) 0.8066(3) 0.1080(3) 0.0332(8) Uani 1 1 d . . .
H11 H 0.3171 0.8535 0.1465 0.04 Uiso 1 1 calc R . .
C22 C 0.8416(2) 0.3756(3) 0.4450(2) 0.0337(9) Uani 1 1 d . . .
H22A H 0.9134 0.3729 0.4696 0.051 Uiso 1 1 calc R . .
H22B H 0.8121 0.3192 0.4616 0.051 Uiso 1 1 calc R . .
H22C H 0.8158 0.4291 0.4709 0.051 Uiso 1 1 calc R . .
C17 C 0.5484(2) 0.1381(2) 0.3474(2) 0.0230(7) Uani 1 1 d . . .
H17A H 0.6029 0.1206 0.3216 0.035 Uiso 1 1 calc R . .
H17B H 0.5094 0.0832 0.3524 0.035 Uiso 1 1 calc R . .
H17C H 0.5749 0.1649 0.4087 0.035 Uiso 1 1 calc R . .
C12 C 0.3308(2) 0.8266(2) 0.0161(3) 0.0327(8) Uani 1 1 d . . .
H12 H 0.3165 0.8873 -0.0071 0.039 Uiso 1 1 calc R . .
C25 C 0.0646(3) 0.1160(3) 0.0869(3) 0.0365(9) Uani 1 1 d . . .
H25 H 0.0774 0.0519 0.0848 0.044 Uiso 1 1 calc R . .
C13 C 0.3511(3) 0.7572(3) -0.0408(2) 0.0344(9) Uani 1 1 d . . .
H13 H 0.3499 0.7711 -0.1026 0.041 Uiso 1 1 calc R . .
C21 C 0.8570(2) 0.2996(3) 0.2966(3) 0.0382(9) Uani 1 1 d . . .
H21A H 0.8399 0.305 0.2294 0.057 Uiso 1 1 calc R . .
H21B H 0.8283 0.2429 0.3137 0.057 Uiso 1 1 calc R . .
H21C H 0.9288 0.2976 0.3206 0.057 Uiso 1 1 calc R . .
C20 C 0.8643(2) 0.4735(3) 0.3119(3) 0.0402(10) Uani 1 1 d . . .
H20A H 0.8493 0.4786 0.2448 0.06 Uiso 1 1 calc R . .
H20B H 0.9358 0.4702 0.3378 0.06 Uiso 1 1 calc R . .
H20C H 0.8384 0.5276 0.3368 0.06 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 0 '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 0.006 '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 -0.849 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 O1 96.42(10) . . ?
N1 W1 Cl2 96.87(8) . . ?
O1 W1 Cl2 166.70(6) . . ?
N1 W1 N8 175.91(9) . . ?
O1 W1 N8 80.01(9) . . ?
Cl2 W1 N8 86.72(7) . . ?
N1 W1 Cl1 94.97(8) . . ?
O1 W1 Cl1 90.44(7) . . ?
Cl2 W1 Cl1 88.82(4) . . ?
N8 W1 Cl1 83.09(7) . . ?
N1 W1 Cl3 99.04(8) . . ?
O1 W1 Cl3 89.53(7) . . ?
Cl2 W1 Cl3 87.98(4) . . ?
N8 W1 Cl3 83.02(7) . . ?
Cl1 W1 Cl3 165.91(3) . . ?
C23 N1 W1 174.2(2) . . ?
C7 N8 C9 113.5(2) . . ?
C7 N8 W1 124.7(2) . . ?
C9 N8 W1 121.78(18) . . ?
C1 O1 W1 145.22(19) . . ?
C2 C3 C4 124.1(3) . . ?
C3 C2 C1 115.9(3) . . ?
C3 C2 C15 123.0(3) . . ?
C1 C2 C15 121.0(2) . . ?
C9 C14 C13 119.0(3) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C19 123.3(3) . . ?
C3 C4 C19 119.1(3) . . ?
N8 C7 C6 127.2(3) . . ?
C27 C26 C25 120.4(3) . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C7 123.5(3) . . ?
C5 C6 C7 117.8(3) . . ?
C20 C19 C22 109.3(3) . . ?
C20 C19 C21 108.4(3) . . ?
C22 C19 C21 109.6(3) . . ?
C20 C19 C4 111.5(3) . . ?
C22 C19 C4 109.4(3) . . ?
C21 C19 C4 108.6(3) . . ?
C10 C9 C14 121.2(3) . . ?
C10 C9 N8 119.1(3) . . ?
C14 C9 N8 119.7(3) . . ?
C23 C24 C25 119.6(3) . . ?
C24 C23 N1 121.2(3) . . ?
C24 C23 C28 120.6(3) . . ?
N1 C23 C28 118.2(3) . . ?
C9 C10 C11 119.4(3) . . ?
O1 C1 C6 119.0(3) . . ?
O1 C1 C2 118.5(3) . . ?
C6 C1 C2 122.4(3) . . ?
C4 C5 C6 121.1(3) . . ?
C26 C27 C28 120.6(3) . . ?
C27 C28 C23 118.8(3) . . ?
C17 C15 C2 111.5(2) . . ?
C17 C15 C16 107.7(2) . . ?
C2 C15 C16 109.2(2) . . ?
C17 C15 C18 107.3(2) . . ?
C2 C15 C18 110.3(2) . . ?
C16 C15 C18 110.7(2) . . ?
C12 C11 C10 119.5(3) . . ?
C13 C12 C11 120.2(3) . . ?
C24 C25 C26 120.0(3) . . ?
C12 C13 C14 120.7(3) . . ?
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 1.736(3) . ?
W1 O1 1.8812(19) . ?
W1 Cl2 2.3232(9) . ?
W1 N8 2.327(3) . ?
W1 Cl1 2.3527(10) . ?
W1 Cl3 2.3630(10) . ?
N1 C23 1.390(4) . ?
N8 C7 1.294(4) . ?
N8 C9 1.455(4) . ?
O1 C1 1.349(3) . ?
C3 C2 1.392(4) . ?
C3 C4 1.400(4) . ?
C2 C1 1.400(4) . ?
C2 C15 1.534(4) . ?
C14 C9 1.379(4) . ?
C14 C13 1.383(5) . ?
C4 C5 1.383(4) . ?
C4 C19 1.540(4) . ?
C7 C6 1.445(4) . ?
C26 C27 1.375(5) . ?
C26 C25 1.384(5) . ?
C6 C1 1.396(4) . ?
C6 C5 1.407(4) . ?
C19 C20 1.526(5) . ?
C19 C22 1.529(4) . ?
C19 C21 1.531(5) . ?
C9 C10 1.374(4) . ?
C24 C23 1.384(4) . ?
C24 C25 1.384(5) . ?
C23 C28 1.400(4) . ?
C16 C15 1.538(4) . ?
C10 C11 1.395(5) . ?
C27 C28 1.385(5) . ?
C15 C17 1.534(4) . ?
C15 C18 1.541(4) . ?
C11 C12 1.383(5) . ?
C12 C13 1.370(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W1 N1 C23 134(2) . . . . ?
Cl2 W1 N1 C23 -47(2) . . . . ?
N8 W1 N1 C23 104(2) . . . . ?
Cl1 W1 N1 C23 43(2) . . . . ?
Cl3 W1 N1 C23 -136(2) . . . . ?
N1 W1 N8 C7 33.8(15) . . . . ?
O1 W1 N8 C7 4.1(2) . . . . ?
Cl2 W1 N8 C7 -175.0(2) . . . . ?
Cl1 W1 N8 C7 95.8(2) . . . . ?
Cl3 W1 N8 C7 -86.6(2) . . . . ?
N1 W1 N8 C9 -146.2(13) . . . . ?
O1 W1 N8 C9 -175.9(2) . . . . ?
Cl2 W1 N8 C9 5.0(2) . . . . ?
Cl1 W1 N8 C9 -84.2(2) . . . . ?
Cl3 W1 N8 C9 93.4(2) . . . . ?
N1 W1 O1 C1 177.9(3) . . . . ?
Cl2 W1 O1 C1 -0.3(6) . . . . ?
N8 W1 O1 C1 -4.1(3) . . . . ?
Cl1 W1 O1 C1 -87.0(3) . . . . ?
Cl3 W1 O1 C1 78.9(3) . . . . ?
C4 C3 C2 C1 -1.1(4) . . . . ?
C4 C3 C2 C15 178.6(3) . . . . ?
C2 C3 C4 C5 3.5(4) . . . . ?
C2 C3 C4 C19 -175.7(3) . . . . ?
C9 N8 C7 C6 178.3(3) . . . . ?
W1 N8 C7 C6 -1.7(4) . . . . ?
N8 C7 C6 C1 -3.7(5) . . . . ?
N8 C7 C6 C5 177.0(3) . . . . ?
C5 C4 C19 C20 -3.9(4) . . . . ?
C3 C4 C19 C20 175.2(3) . . . . ?
C5 C4 C19 C22 117.1(3) . . . . ?
C3 C4 C19 C22 -63.8(4) . . . . ?
C5 C4 C19 C21 -123.3(3) . . . . ?
C3 C4 C19 C21 55.8(4) . . . . ?
C13 C14 C9 C10 0.6(5) . . . . ?
C13 C14 C9 N8 -178.4(3) . . . . ?
C7 N8 C9 C10 -84.5(3) . . . . ?
W1 N8 C9 C10 95.5(3) . . . . ?
C7 N8 C9 C14 94.6(3) . . . . ?
W1 N8 C9 C14 -85.4(3) . . . . ?
C25 C24 C23 N1 -178.8(3) . . . . ?
C25 C24 C23 C28 0.8(5) . . . . ?
W1 N1 C23 C24 -168.9(19) . . . . ?
W1 N1 C23 C28 11(2) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
N8 C9 C10 C11 178.5(3) . . . . ?
W1 O1 C1 C6 0.6(5) . . . . ?
W1 O1 C1 C2 -179.0(2) . . . . ?
C5 C6 C1 O1 -175.9(3) . . . . ?
C7 C6 C1 O1 4.8(4) . . . . ?
C5 C6 C1 C2 3.6(4) . . . . ?
C7 C6 C1 C2 -175.6(3) . . . . ?
C3 C2 C1 O1 177.0(2) . . . . ?
C15 C2 C1 O1 -2.7(4) . . . . ?
C3 C2 C1 C6 -2.6(4) . . . . ?
C15 C2 C1 C6 177.7(3) . . . . ?
C3 C4 C5 C6 -2.4(4) . . . . ?
C19 C4 C5 C6 176.7(3) . . . . ?
C1 C6 C5 C4 -1.0(4) . . . . ?
C7 C6 C5 C4 178.3(3) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C23 0.8(5) . . . . ?
C24 C23 C28 C27 -1.0(4) . . . . ?
N1 C23 C28 C27 178.6(3) . . . . ?
C3 C2 C15 C17 4.6(4) . . . . ?
C1 C2 C15 C17 -175.7(3) . . . . ?
C3 C2 C15 C16 -114.3(3) . . . . ?
C1 C2 C15 C16 65.3(3) . . . . ?
C3 C2 C15 C18 123.8(3) . . . . ?
C1 C2 C15 C18 -56.5(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C27 C26 C25 C24 0.1(5) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C9 C14 C13 C12 -0.1(5) . . . . ?
