#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305791.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_4305791
loop_
_publ_author_name
'Andrew B. Jackson'
'Chetna Khosla'
'Peter S. White'
'Joseph L. Templeton'
_publ_contact_author_address
;
University of North Carolina-Chapel Hill, Chemistry
Kenan and Caudill Labs
CB#3290
Chapel Hill, NC, USA 27599
;
_publ_contact_author_email       joetemp@unc.edu
_publ_contact_author_name        'Joseph L. Templeton'
_publ_contact_author_phone       919-966-4575
_publ_section_title
;
Reduction of an η2-Iminoacyl Ligand to η2-Iminium Enabled by Adjacent
Carbon Monoxide Ligand Replacement with a Variable Electron Donor Alkyne
Ligand in a Cationic Tungsten(II) Bis(acetylacetonate) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8776
_journal_page_last               8787
_journal_paper_doi               10.1021/ic800738a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C22 H29 N O4 W'
_chemical_formula_sum            'C22 H29 N O4 W'
_chemical_formula_weight         555.31
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.903(6)
_cell_angle_beta                 97.032(7)
_cell_angle_gamma                92.263(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4166(11)
_cell_length_b                   10.2419(13)
_cell_length_c                   13.3165(19)
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.00
_cell_volume                     1120.1(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS SMART APEX-II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41685
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    5.182
_exptl_absorpt_correction_T_max  0.6253
_exptl_absorpt_correction_T_min  0.3574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0274
_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)+(0.0400P)²+1.2909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                6209
_reflns_number_total             6522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800738a_si_002_3.cif
_cod_data_source_block           c07228
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4305791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.647271(12) 0.398236(10) 0.226415(8) 0.01546(5) Uani 1 1 d . . .
C1 C 0.7787(4) 0.4252(4) 0.0043(3) 0.0249(6) Uani 1 1 d . . .
H1A H 0.8108 0.3594 -0.0509 0.037 Uiso 1 1 calc R . .
H1B H 0.8683 0.4907 0.0317 0.037 Uiso 1 1 calc R . .
H1C H 0.6866 0.4701 -0.0229 0.037 Uiso 1 1 calc R . .
C2 C 0.7334(4) 0.3572(3) 0.0884(2) 0.0200(6) Uani 1 1 d . . .
C3 C 0.7181(4) 0.2452(3) 0.1225(3) 0.0198(6) Uani 1 1 d . . .
C4 C 0.7295(5) 0.0989(3) 0.0977(3) 0.0313(8) Uani 1 1 d . . .
H4A H 0.6214 0.0553 0.0816 0.047 Uiso 1 1 calc R . .
H4B H 0.7868 0.0680 0.1570 0.047 Uiso 1 1 calc R . .
H4C H 0.7879 0.0771 0.0383 0.047 Uiso 1 1 calc R . .
C5 C 0.9359(4) 0.3313(4) 0.3824(3) 0.0256(7) Uani 1 1 d . . .
H5A H 1.0155 0.2971 0.3383 0.038 Uiso 1 1 calc R . .
H5B H 0.8696 0.2569 0.3958 0.038 Uiso 1 1 calc R . .
H5C H 0.9908 0.3813 0.4476 0.038 Uiso 1 1 calc R . .
N6 N 0.8346(3) 0.4181(3) 0.3312(2) 0.0190(5) Uani 1 1 d . . .
C7 C 0.8874(4) 0.5045(3) 0.2701(2) 0.0191(6) Uani 1 1 d . . .
H7 H 0.9708 0.4695 0.2269 0.023 Uiso 1 1 calc R . .
C8 C 0.8985(4) 0.6502(3) 0.3028(3) 0.0209(6) Uani 1 1 d . . .
C9 C 0.8313(4) 0.7149(3) 0.3868(3) 0.0258(7) Uani 1 1 d . . .
H9 H 0.7757 0.6645 0.4266 0.031 Uiso 1 1 calc R . .
C10 C 0.8449(5) 0.8532(4) 0.4131(3) 0.0368(9) Uani 1 1 d . . .
H10 H 0.7999 0.8956 0.4713 0.044 Uiso 1 1 calc R . .
C11 C 0.9228(5) 0.9292(4) 0.3556(4) 0.0424(11) Uani 1 1 d . . .
H11 H 0.9299 1.0233 0.3734 0.051 Uiso 1 1 calc R . .
C12 C 0.9914(5) 0.8656(4) 0.2707(4) 0.0399(10) Uani 1 1 d . . .
H12 H 1.0465 0.9166 0.2311 0.048 Uiso 1 1 calc R . .
C13 C 0.9783(4) 0.7277(4) 0.2447(3) 0.0276(7) Uani 1 1 d . . .
H13 H 1.0241 0.6852 0.1868 0.033 Uiso 1 1 calc R . .
O14 O 0.4986(3) 0.4801(2) 0.33531(18) 0.0217(4) Uani 1 1 d . . .
C15 C 0.4166(4) 0.5833(3) 0.3425(2) 0.0209(6) Uani 1 1 d . . .
C16 C 0.4199(4) 0.6787(3) 0.2800(3) 0.0234(6) Uani 1 1 d . . .
H16 H 0.3546 0.7520 0.2920 0.028 Uiso 1 1 calc R . .
C17 C 0.5156(4) 0.6718(3) 0.1996(3) 0.0195(6) Uani 1 1 d . . .
O18 O 0.5999(3) 0.5758(2) 0.16870(17) 0.0192(4) Uani 1 1 d . . .
C19 C 0.3120(4) 0.5991(4) 0.4278(3) 0.0292(7) Uani 1 1 d . . .
H19A H 0.2354 0.5219 0.4175 0.044 Uiso 1 1 calc R . .
H19B H 0.2534 0.6798 0.4270 0.044 Uiso 1 1 calc R . .
H19C H 0.3793 0.6058 0.4942 0.044 Uiso 1 1 calc R . .
C20 C 0.5278(4) 0.7877(3) 0.1440(3) 0.0260(7) Uani 1 1 d . . .
H20A H 0.6261 0.8427 0.1728 0.039 Uiso 1 1 calc R . .
H20B H 0.4346 0.8410 0.1524 0.039 Uiso 1 1 calc R . .
H20C H 0.5306 0.7546 0.0707 0.039 Uiso 1 1 calc R . .
O21 O 0.5962(3) 0.2384(2) 0.30380(18) 0.0223(5) Uani 1 1 d . . .
C22 C 0.4667(4) 0.1658(3) 0.2943(3) 0.0225(6) Uani 1 1 d . . .
C23 C 0.3313(4) 0.1668(4) 0.2211(3) 0.0277(7) Uani 1 1 d . . .
H23 H 0.2461 0.1023 0.2192 0.033 Uiso 1 1 calc R . .
C24 C 0.3105(4) 0.2538(3) 0.1511(3) 0.0232(6) Uani 1 1 d . . .
O25 O 0.4089(3) 0.3494(2) 0.14455(18) 0.0204(4) Uani 1 1 d . . .
C26 C 0.4664(5) 0.0708(4) 0.3696(3) 0.0309(8) Uani 1 1 d . . .
H26A H 0.5499 0.0079 0.3579 0.046 Uiso 1 1 calc R . .
H26B H 0.3615 0.0220 0.3596 0.046 Uiso 1 1 calc R . .
H26C H 0.4876 0.1208 0.4400 0.046 Uiso 1 1 calc R . .
C27 C 0.1575(4) 0.2408(4) 0.0766(3) 0.0295(7) Uani 1 1 d . . .
H27A H 0.0940 0.3174 0.0948 0.044 Uiso 1 1 calc R . .
H27B H 0.0955 0.1591 0.0800 0.044 Uiso 1 1 calc R . .
H27C H 0.1841 0.2376 0.0066 0.044 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'
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
N6 W1 C2 105.88(12) . . ?
N6 W1 C3 98.94(12) . . ?
C2 W1 C3 37.28(12) . . ?
N6 W1 O14 91.93(10) . . ?
C2 W1 O14 158.16(12) . . ?
C3 W1 O14 153.02(11) . . ?
N6 W1 O18 113.20(10) . . ?
C2 W1 O18 79.39(11) . . ?
C3 W1 O18 115.35(11) . . ?
O14 W1 O18 82.03(9) . . ?
N6 W1 O21 79.43(10) . . ?
C2 W1 O21 118.95(11) . . ?
C3 W1 O21 81.70(11) . . ?
O14 W1 O21 76.10(9) . . ?
O18 W1 O21 155.21(9) . . ?
N6 W1 O25 162.82(11) . . ?
C2 W1 O25 88.07(11) . . ?
C3 W1 O25 86.02(11) . . ?
O14 W1 O25 77.06(9) . . ?
O18 W1 O25 78.71(8) . . ?
O21 W1 O25 85.07(9) . . ?
N6 W1 C7 38.41(11) . . ?
C2 W1 C7 80.72(12) . . ?
C3 W1 C7 96.15(12) . . ?
O14 W1 C7 107.46(11) . . ?
O18 W1 C7 80.51(10) . . ?
O21 W1 C7 117.03(10) . . ?
O25 W1 C7 157.89(11) . . ?
C3 C2 C1 147.3(3) . . ?
C3 C2 W1 72.3(2) . . ?
C1 C2 W1 140.4(2) . . ?
C2 C3 C4 144.8(3) . . ?
C2 C3 W1 70.4(2) . . ?
C4 C3 W1 144.5(3) . . ?
C7 N6 C5 124.8(3) . . ?
C7 N6 W1 81.24(17) . . ?
C5 N6 W1 137.1(2) . . ?
N6 C7 C8 122.5(3) . . ?
N6 C7 W1 60.36(15) . . ?
C8 C7 W1 119.2(2) . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C7 123.5(3) . . ?
C13 C8 C7 118.2(3) . . ?
C8 C9 C10 120.6(4) . . ?
C11 C10 C9 121.0(4) . . ?
C10 C11 C12 119.2(4) . . ?
C13 C12 C11 119.9(4) . . ?
C12 C13 C8 121.0(4) . . ?
C15 O14 W1 132.2(2) . . ?
O14 C15 C16 125.1(3) . . ?
O14 C15 C19 115.2(3) . . ?
C16 C15 C19 119.6(3) . . ?
C15 C16 C17 123.0(3) . . ?
O18 C17 C16 126.2(3) . . ?
O18 C17 C20 114.2(3) . . ?
C16 C17 C20 119.5(3) . . ?
C17 O18 W1 130.9(2) . . ?
C22 O21 W1 128.6(2) . . ?
O21 C22 C23 126.0(3) . . ?
O21 C22 C26 114.4(3) . . ?
C23 C22 C26 119.6(3) . . ?
C24 C23 C22 126.0(3) . . ?
O25 C24 C23 126.0(3) . . ?
O25 C24 C27 114.5(3) . . ?
C23 C24 C27 119.5(3) . . ?
C24 O25 W1 127.9(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
W1 N6 1.952(3) . ?
W1 C2 2.041(3) . ?
W1 C3 2.063(3) . ?
W1 O14 2.117(2) . ?
W1 O18 2.126(2) . ?
W1 O21 2.135(2) . ?
W1 O25 2.159(2) . ?
W1 C7 2.220(3) . ?
C1 C2 1.495(4) . ?
C2 C3 1.312(4) . ?
C3 C4 1.488(5) . ?
C5 N6 1.452(4) . ?
N6 C7 1.395(4) . ?
C7 C8 1.476(4) . ?
C8 C9 1.394(5) . ?
C8 C13 1.406(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.382(7) . ?
C11 C12 1.405(7) . ?
C12 C13 1.392(5) . ?
O14 C15 1.281(4) . ?
C15 C16 1.389(5) . ?
C15 C19 1.512(5) . ?
C16 C17 1.411(5) . ?
C17 O18 1.275(4) . ?
C17 C20 1.510(4) . ?
O21 C22 1.275(4) . ?
C22 C23 1.407(5) . ?
C22 C26 1.513(5) . ?
C23 C24 1.397(5) . ?
C24 O25 1.279(4) . ?
C24 C27 1.513(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
N6 W1 C2 C3 83.9(2) . . . . ?
O14 W1 C2 C3 -132.6(3) . . . . ?
O18 W1 C2 C3 -164.8(2) . . . . ?
O21 W1 C2 C3 -2.7(2) . . . . ?
O25 W1 C2 C3 -85.95(19) . . . . ?
C7 W1 C2 C3 113.2(2) . . . . ?
N6 W1 C2 C1 -97.3(4) . . . . ?
C3 W1 C2 C1 178.8(5) . . . . ?
O14 W1 C2 C1 46.2(5) . . . . ?
O18 W1 C2 C1 14.0(3) . . . . ?
O21 W1 C2 C1 176.2(3) . . . . ?
O25 W1 C2 C1 92.9(4) . . . . ?
C7 W1 C2 C1 -68.0(4) . . . . ?
C1 C2 C3 C4 -4.0(9) . . . . ?
W1 C2 C3 C4 174.6(5) . . . . ?
C1 C2 C3 W1 -178.6(6) . . . . ?
N6 W1 C3 C2 -104.5(2) . . . . ?
O14 W1 C3 C2 142.9(2) . . . . ?
O18 W1 C3 C2 16.5(2) . . . . ?
O21 W1 C3 C2 177.6(2) . . . . ?
O25 W1 C3 C2 92.06(19) . . . . ?
C7 W1 C3 C2 -65.8(2) . . . . ?
N6 W1 C3 C4 80.8(4) . . . . ?
C2 W1 C3 C4 -174.6(5) . . . . ?
O14 W1 C3 C4 -31.8(6) . . . . ?
O18 W1 C3 C4 -158.1(4) . . . . ?
O21 W1 C3 C4 3.0(4) . . . . ?
O25 W1 C3 C4 -82.6(4) . . . . ?
C7 W1 C3 C4 119.5(4) . . . . ?
C2 W1 N6 C7 51.1(2) . . . . ?
C3 W1 N6 C7 88.63(19) . . . . ?
O14 W1 N6 C7 -116.15(18) . . . . ?
O18 W1 N6 C7 -34.0(2) . . . . ?
O21 W1 N6 C7 168.38(19) . . . . ?
O25 W1 N6 C7 -165.7(3) . . . . ?
C2 W1 N6 C5 -82.0(3) . . . . ?
C3 W1 N6 C5 -44.4(3) . . . . ?
O14 W1 N6 C5 110.8(3) . . . . ?
O18 W1 N6 C5 -167.0(3) . . . . ?
O21 W1 N6 C5 35.4(3) . . . . ?
O25 W1 N6 C5 61.3(5) . . . . ?
C7 W1 N6 C5 -133.0(4) . . . . ?
C5 N6 C7 C8 -109.7(4) . . . . ?
W1 N6 C7 C8 107.6(3) . . . . ?
C5 N6 C7 W1 142.7(3) . . . . ?
C2 W1 C7 N6 -130.7(2) . . . . ?
C3 W1 C7 N6 -96.65(19) . . . . ?
O14 W1 C7 N6 70.13(19) . . . . ?
O18 W1 C7 N6 148.60(19) . . . . ?
O21 W1 C7 N6 -12.8(2) . . . . ?
O25 W1 C7 N6 168.8(2) . . . . ?
N6 W1 C7 C8 -113.0(3) . . . . ?
C2 W1 C7 C8 116.3(3) . . . . ?
C3 W1 C7 C8 150.4(2) . . . . ?
O14 W1 C7 C8 -42.8(3) . . . . ?
O18 W1 C7 C8 35.6(2) . . . . ?
O21 W1 C7 C8 -125.8(2) . . . . ?
O25 W1 C7 C8 55.8(4) . . . . ?
N6 C7 C8 C9 -12.1(5) . . . . ?
W1 C7 C8 C9 59.5(4) . . . . ?
N6 C7 C8 C13 169.3(3) . . . . ?
W1 C7 C8 C13 -119.1(3) . . . . ?
C13 C8 C9 C10 -0.8(5) . . . . ?
C7 C8 C9 C10 -179.4(3) . . . . ?
C8 C9 C10 C11 1.1(5) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C8 -0.6(6) . . . . ?
C9 C8 C13 C12 0.6(5) . . . . ?
C7 C8 C13 C12 179.2(3) . . . . ?
N6 W1 O14 C15 119.2(3) . . . . ?
C2 W1 O14 C15 -25.9(5) . . . . ?
C3 W1 O14 C15 -126.7(3) . . . . ?
O18 W1 O14 C15 6.0(3) . . . . ?
O21 W1 O14 C15 -162.2(3) . . . . ?
O25 W1 O14 C15 -74.2(3) . . . . ?
C7 W1 O14 C15 83.4(3) . . . . ?
W1 O14 C15 C16 -7.0(5) . . . . ?
W1 O14 C15 C19 174.0(2) . . . . ?
O14 C15 C16 C17 0.4(5) . . . . ?
C19 C15 C16 C17 179.3(3) . . . . ?
C15 C16 C17 O18 5.6(5) . . . . ?
C15 C16 C17 C20 -172.5(3) . . . . ?
C16 C17 O18 W1 -4.8(5) . . . . ?
C20 C17 O18 W1 173.4(2) . . . . ?
N6 W1 O18 C17 -88.9(3) . . . . ?
C2 W1 O18 C17 168.2(3) . . . . ?
C3 W1 O18 C17 158.1(3) . . . . ?
O14 W1 O18 C17 -0.2(3) . . . . ?
O21 W1 O18 C17 28.0(4) . . . . ?
O25 W1 O18 C17 78.1(3) . . . . ?
C7 W1 O18 C17 -109.5(3) . . . . ?
N6 W1 O21 C22 169.7(3) . . . . ?
C2 W1 O21 C22 -87.9(3) . . . . ?
C3 W1 O21 C22 -89.5(3) . . . . ?
O14 W1 O21 C22 75.1(3) . . . . ?
O18 W1 O21 C22 46.2(4) . . . . ?
O25 W1 O21 C22 -2.8(3) . . . . ?
C7 W1 O21 C22 177.8(3) . . . . ?
W1 O21 C22 C23 7.0(5) . . . . ?
W1 O21 C22 C26 -173.8(2) . . . . ?
O21 C22 C23 C24 -4.9(6) . . . . ?
C26 C22 C23 C24 176.0(4) . . . . ?
C22 C23 C24 O25 -2.6(6) . . . . ?
C22 C23 C24 C27 179.5(4) . . . . ?
C23 C24 O25 W1 6.7(5) . . . . ?
C27 C24 O25 W1 -175.3(2) . . . . ?
N6 W1 O25 C24 -29.4(5) . . . . ?
C2 W1 O25 C24 115.5(3) . . . . ?
C3 W1 O25 C24 78.2(3) . . . . ?
O14 W1 O25 C24 -80.6(3) . . . . ?
O18 W1 O25 C24 -165.0(3) . . . . ?
O21 W1 O25 C24 -3.8(3) . . . . ?
C7 W1 O25 C24 174.7(3) . . . . ?
