#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010003.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_7010003
loop_
_publ_author_name
'Motevalli, Majid'
'Parkin, Bernadeta C.'
'Ramnauth, Ramkrishna'
'Sullivan, Alice C.'
_publ_section_title
;
 The first bis(imido) transition metal Schiff-base complexes
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2661
_journal_paper_doi               10.1039/b005043l
_journal_year                    2000
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H64 N4 O2 W1'
_chemical_formula_structural     'C40 H64 O2 N4 W'
_chemical_formula_sum            'C40 H64 N4 O2 W'
_chemical_formula_weight         816.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             2000-01-12T10:55:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.95(5)
_cell_angle_beta                 84.79(5)
_cell_angle_gamma                98.11(5)
_cell_formula_units_Z            2
_cell_length_a                   10.760(4)
_cell_length_b                   14.371(8)
_cell_length_c                   14.981(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    453(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2078(2)
_computing_cell_refinement       'CAD4/PC(Enraf Nonius, 1992)'
_computing_data_collection       'CAD4/PC (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      453(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.45144E-1
_diffrn_orient_matrix_UB_12      0.70831E-1
_diffrn_orient_matrix_UB_13      0.17287E-1
_diffrn_orient_matrix_UB_21      -0.81845E-1
_diffrn_orient_matrix_UB_22      0.02727
_diffrn_orient_matrix_UB_23      0.4019E-2
_diffrn_orient_matrix_UB_31      -0.9435E-2
_diffrn_orient_matrix_UB_32      0.14115E-1
_diffrn_orient_matrix_UB_33      0.71463E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7290
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.5
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.814
_exptl_absorpt_correction_T_max  0.5397
_exptl_absorpt_correction_T_min  0.2267
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.936
_refine_diff_density_min         -2.927
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2232
_reflns_number_gt                6513
_reflns_number_total             7290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005043l.txt
_cod_data_source_block           1rr12
_cod_original_cell_volume        2078.1(19)
_cod_database_code               7010003
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.585
_exptl_absorpt_correction_t_ave  0.4798
_diffrn_standards_decay_corr_max 2.813
_diffrn_standards_decay_corr_min 0.547
#END Tags that were not found in dictionaries
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 0.15063(4) 0.26008(3) 0.15845(3) 0.02154(19) Uani 1 1 d . . .
O1 O -0.0356(7) 0.2449(6) 0.1481(5) 0.0239(15) Uani 1 1 d . . .
O2 O 0.0991(6) 0.1552(5) 0.2285(5) 0.0201(14) Uani 1 1 d . . .
N3 N 0.1263(9) 0.1093(8) 0.0169(8) 0.031(2) Uani 1 1 d . . .
N4 N 0.3156(9) 0.1843(8) 0.1357(7) 0.029(2) Uani 1 1 d . . .
N1 N 0.1840(9) 0.3593(8) 0.2746(8) 0.033(2) Uani 1 1 d . . .
N2 N 0.1955(8) 0.3162(8) 0.0739(7) 0.027(2) Uani 1 1 d . . .
C1 C 0.2334(11) 0.4558(9) 0.3514(9) 0.032(3) Uani 1 1 d . . .
C2 C 0.3717(16) 0.4572(17) 0.355(2) 0.128(13) Uani 1 1 d . . .
H2A H 0.3881 0.4076 0.3785 0.10(2) Uiso 1 1 calc R . .
H2B H 0.4069 0.5249 0.3988 0.10(2) Uiso 1 1 calc R . .
H2C H 0.4093 0.4402 0.2903 0.10(2) Uiso 1 1 calc R . .
C3 C 0.178(2) 0.4645(16) 0.4483(14) 0.096(8) Uani 1 1 d . . .
H3A H 0.0927 0.4805 0.4543 0.10(2) Uiso 1 1 calc R . .
H3B H 0.2258 0.5185 0.4998 0.10(2) Uiso 1 1 calc R . .
H3C H 0.1781 0.4003 0.4535 0.10(2) Uiso 1 1 calc R . .
C4 C 0.202(3) 0.5449(14) 0.3322(17) 0.106(9) Uani 1 1 d . . .
H4A H 0.2526 0.5486 0.2774 0.10(2) Uiso 1 1 calc R . .
H4B H 0.2185 0.6082 0.3896 0.10(2) Uiso 1 1 calc R . .
H4C H 0.1147 0.5344 0.3175 0.10(2) Uiso 1 1 calc R . .
C5 C 0.2295(11) 0.3690(11) 0.0102(10) 0.037(3) Uani 1 1 d . . .
C6 C 0.3595(12) 0.4267(13) 0.0318(13) 0.053(4) Uani 1 1 d . . .
H6A H 0.3607 0.4779 0.0986 0.057(15) Uiso 1 1 calc R . .
H6B H 0.3817 0.4598 -0.0122 0.057(15) Uiso 1 1 calc R . .
H6C H 0.4187 0.3791 0.0227 0.057(15) Uiso 1 1 calc R . .
C7 C 0.2207(15) 0.2873(14) -0.0985(10) 0.054(4) Uani 1 1 d . . .
H7A H 0.2784 0.2377 -0.1107 0.057(15) Uiso 1 1 calc R . .
H7B H 0.2416 0.3211 -0.1421 0.057(15) Uiso 1 1 calc R . .
H7C H 0.1367 0.2528 -0.1098 0.057(15) Uiso 1 1 calc R . .
C8 C 0.1317(14) 0.4438(12) 0.0270(14) 0.055(4) Uani 1 1 d . . .
H8A H 0.0566 0.4058 -0.0065 0.057(15) Uiso 1 1 calc R . .
H8B H 0.165 0.4939 0.0018 0.057(15) Uiso 1 1 calc R . .
H8C H 0.1124 0.4785 0.0963 0.057(15) Uiso 1 1 calc R . .
C9 C 0.2396(13) 0.0540(11) -0.0155(10) 0.042(3) Uani 1 1 d . . .
H9A H 0.2498 0.0257 -0.0867 0.05 Uiso 1 1 calc R . .
H9B H 0.2314 -0.0024 0.0048 0.05 Uiso 1 1 calc R . .
C10 C 0.3531(10) 0.1310(10) 0.0316(8) 0.031(2) Uani 1 1 d . . .
H10A H 0.4261 0.0955 0.0244 0.037 Uiso 1 1 calc R . .
H10B H 0.3727 0.1796 0.0016 0.037 Uiso 1 1 calc R . .
C11 C 0.3594(10) 0.1603(9) 0.1987(8) 0.027(2) Uani 1 1 d . . .
H11 H 0.4357 0.1327 0.1828 0.033 Uiso 1 1 calc R . .
C12 C 0.3000(10) 0.1729(9) 0.2922(8) 0.027(2) Uani 1 1 d . . .
C13 C 0.1660(10) 0.1651(8) 0.2997(9) 0.025(2) Uani 1 1 d . . .
C14 C 0.1125(10) 0.1632(8) 0.3931(8) 0.026(2) Uani 1 1 d . . .
C15 C 0.1849(11) 0.1737(8) 0.4649(8) 0.027(2) Uani 1 1 d . . .
H15 H 0.1471 0.1759 0.524 0.032 Uiso 1 1 calc R . .
C16 C 0.3215(11) 0.1819(9) 0.4543(8) 0.029(2) Uani 1 1 d . . .
C17 C 0.3752(10) 0.1794(9) 0.3676(9) 0.028(2) Uani 1 1 d . . .
H17 H 0.462 0.1821 0.358 0.033 Uiso 1 1 calc R . .
C18 C -0.0322(11) 0.1526(10) 0.4064(8) 0.030(2) Uani 1 1 d . . .
C19 C -0.0742(12) 0.1508(13) 0.5071(10) 0.045(3) Uani 1 1 d . . .
H19A H -0.1623 0.1576 0.5188 0.052(14) Uiso 1 1 calc R . .
H19B H -0.0279 0.207 0.5583 0.052(14) Uiso 1 1 calc R . .
H19C H -0.0583 0.0866 0.5069 0.052(14) Uiso 1 1 calc R . .
C20 C -0.0811(12) 0.2476(11) 0.4062(11) 0.044(3) Uani 1 1 d . . .
H20A H -0.0589 0.2515 0.3442 0.052(14) Uiso 1 1 calc R . .
H20B H -0.0442 0.3088 0.4585 0.052(14) Uiso 1 1 calc R . .
H20C H -0.1708 0.2421 0.4158 0.052(14) Uiso 1 1 calc R . .
C21 C -0.0924(12) 0.0552(12) 0.3277(11) 0.052(4) Uani 1 1 d . . .
H21A H -0.0711 0.0558 0.2643 0.052(14) Uiso 1 1 calc R . .
H21B H -0.1819 0.0512 0.3384 0.052(14) Uiso 1 1 calc R . .
H21C H -0.0625 -0.0035 0.3302 0.052(14) Uiso 1 1 calc R . .
C22 C 0.3967(12) 0.1939(11) 0.5423(9) 0.038(3) Uani 1 1 d . . .
C23 C 0.5386(14) 0.1978(13) 0.5171(11) 0.052(4) Uani 1 1 d . . .
H23A H 0.5652 0.2552 0.5003 0.055(15) Uiso 1 1 calc R . .
H23B H 0.5559 0.1348 0.4623 0.055(15) Uiso 1 1 calc R . .
H23C H 0.5832 0.2059 0.5731 0.055(15) Uiso 1 1 calc R . .
C24 C 0.3572(17) 0.1036(14) 0.5713(13) 0.064(5) Uani 1 1 d . . .
H24A H 0.4039 0.113 0.6267 0.055(15) Uiso 1 1 calc R . .
H24B H 0.3739 0.0402 0.5168 0.055(15) Uiso 1 1 calc R . .
H24C H 0.269 0.101 0.5886 0.055(15) Uiso 1 1 calc R . .
C25 C 0.3734(15) 0.2955(13) 0.6280(10) 0.054(4) Uani 1 1 d . . .
H25A H 0.3925 0.3508 0.6072 0.055(15) Uiso 1 1 calc R . .
H25B H 0.426 0.3076 0.6811 0.055(15) Uiso 1 1 calc R . .
H25C H 0.2868 0.2925 0.6499 0.055(15) Uiso 1 1 calc R . .
C26 C 0.0419(12) 0.0909(9) -0.0439(8) 0.032(3) Uani 1 1 d . . .
H26 H 0.0481 0.0355 -0.105 0.038 Uiso 1 1 calc R . .
C27 C -0.0643(11) 0.1502(10) -0.0250(9) 0.033(3) Uani 1 1 d . . .
C28 C -0.0971(10) 0.2253(9) 0.0675(8) 0.025(2) Uani 1 1 d . . .
C29 C -0.2030(10) 0.2790(9) 0.0767(8) 0.027(2) Uani 1 1 d . . .
C30 C -0.2644(11) 0.2575(9) -0.0087(8) 0.030(2) Uani 1 1 d . . .
H30 H -0.3325 0.2931 -0.0033 0.036 Uiso 1 1 calc R . .
C31 C -0.2305(11) 0.1859(9) -0.1019(8) 0.029(2) Uani 1 1 d . . .
C32 C -0.1340(12) 0.1291(9) -0.1077(9) 0.033(3) Uani 1 1 d . . .
H32 H -0.1149 0.0758 -0.1676 0.04 Uiso 1 1 calc R . .
C33 C -0.3024(12) 0.1702(10) -0.1921(9) 0.034(3) Uani 1 1 d . . .
C34 C -0.2402(15) 0.1025(13) -0.2882(10) 0.050(4) Uani 1 1 d . . .
H34A H -0.1506 0.1184 -0.2839 0.08(2) Uiso 1 1 calc R . .
H34B H -0.2674 0.115 -0.341 0.08(2) Uiso 1 1 calc R . .
H34C H -0.263 0.0312 -0.3006 0.08(2) Uiso 1 1 calc R . .
C35 C -0.4336(14) 0.1185(18) -0.1871(12) 0.071(6) Uani 1 1 d . . .
H35A H -0.4717 0.0948 -0.2496 0.08(2) Uiso 1 1 calc R . .
H35B H -0.4829 0.167 -0.137 0.08(2) Uiso 1 1 calc R . .
H35C H -0.4296 0.0607 -0.1715 0.08(2) Uiso 1 1 calc R . .
C36 C -0.307(3) 0.2746(13) -0.1951(12) 0.086(8) Uani 1 1 d . . .
H36A H -0.2257 0.299 -0.2137 0.08(2) Uiso 1 1 calc R . .
H36B H -0.3324 0.3234 -0.1312 0.08(2) Uiso 1 1 calc R . .
H36C H -0.3669 0.267 -0.2424 0.08(2) Uiso 1 1 calc R . .
C37 C -0.2458(11) 0.3573(10) 0.1766(8) 0.034(3) Uani 1 1 d . . .
C38 C -0.1407(13) 0.4430(10) 0.2257(11) 0.048(4) Uani 1 1 d . . .
H38A H -0.0726 0.4138 0.2379 0.050(14) Uiso 1 1 calc R . .
H38B H -0.172 0.4925 0.2869 0.050(14) Uiso 1 1 calc R . .
H38C H -0.1113 0.4766 0.183 0.050(14) Uiso 1 1 calc R . .
C39 C -0.3582(13) 0.4078(13) 0.1675(10) 0.050(4) Uani 1 1 d . . .
H39A H -0.334 0.444 0.1264 0.050(14) Uiso 1 1 calc R . .
H39B H -0.3842 0.4554 0.2317 0.050(14) Uiso 1 1 calc R . .
H39C H -0.4265 0.3553 0.1387 0.050(14) Uiso 1 1 calc R . .
C40 C -0.2900(13) 0.3031(14) 0.2449(11) 0.051(4) Uani 1 1 d . . .
H40A H -0.3545 0.2477 0.2139 0.050(14) Uiso 1 1 calc R . .
H40B H -0.3227 0.3519 0.3059 0.050(14) Uiso 1 1 calc R . .
H40C H -0.2204 0.2759 0.2576 0.050(14) 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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-5 2 -1
-5 1 0
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 105.2(5) . . ?
N1 W1 O1 105.8(4) . . ?
N2 W1 O1 98.9(3) . . ?
N1 W1 N4 98.2(4) . . ?
N2 W1 N4 96.1(4) . . ?
O1 W1 N4 147.0(4) . . ?
N1 W1 O2 88.7(4) . . ?
N2 W1 O2 165.3(4) . . ?
O1 W1 O2 81.4(3) . . ?
N4 W1 O2 77.0(3) . . ?
N1 W1 N3 168.3(4) . . ?
N2 W1 N3 83.1(4) . . ?
O1 W1 N3 80.5(3) . . ?
N4 W1 N3 72.3(4) . . ?
O2 W1 N3 82.5(3) . . ?
C28 O1 W1 126.2(6) . . ?
C13 O2 W1 117.8(6) . . ?
C26 N3 C9 119.8(11) . . ?
C26 N3 W1 122.8(8) . . ?
C9 N3 W1 114.1(8) . . ?
C11 N4 C10 118.8(10) . . ?
C11 N4 W1 125.0(8) . . ?
C10 N4 W1 113.4(7) . . ?
C1 N1 W1 161.9(9) . . ?
C5 N2 W1 175.8(9) . . ?
N1 C1 C3 109.9(12) . . ?
N1 C1 C2 109.2(11) . . ?
C3 C1 C2 107.3(19) . . ?
N1 C1 C4 109.6(12) . . ?
C3 C1 C4 109.2(17) . . ?
C2 C1 C4 111.6(19) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.4(10) . . ?
N2 C5 C8 108.3(10) . . ?
C6 C5 C8 110.7(12) . . ?
N2 C5 C7 108.2(11) . . ?
C6 C5 C7 111.7(12) . . ?
C8 C5 C7 107.4(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 108.1(10) . . ?
N3 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N3 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N4 C10 C9 105.0(9) . . ?
N4 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
N4 C10 H10B 110.8 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
N4 C11 C12 125.0(10) . . ?
N4 C11 H11 117.5 . . ?
C12 C11 H11 117.5 . . ?
C17 C12 C13 123.3(10) . . ?
C17 C12 C11 118.5(10) . . ?
C13 C12 C11 117.7(10) . . ?
O2 C13 C12 122.3(10) . . ?
O2 C13 C14 123.7(9) . . ?
C12 C13 C14 113.9(10) . . ?
C15 C14 C13 121.9(10) . . ?
C15 C14 C18 120.8(10) . . ?
C13 C14 C18 117.3(10) . . ?
C14 C15 C16 122.3(10) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 117.9(10) . . ?
C17 C16 C22 124.0(11) . . ?
C15 C16 C22 118.1(10) . . ?
C16 C17 C12 120.5(10) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C21 C18 C20 110.6(12) . . ?
C21 C18 C19 107.7(11) . . ?
C20 C18 C19 106.1(10) . . ?
C21 C18 C14 111.8(10) . . ?
C20 C18 C14 109.1(9) . . ?
C19 C18 C14 111.4(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 C24 110.5(13) . . ?
C25 C22 C23 107.7(12) . . ?
C24 C22 C23 108.5(13) . . ?
C25 C22 C16 108.4(11) . . ?
C24 C22 C16 110.7(11) . . ?
C23 C22 C16 111.1(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 124.7(11) . . ?
N3 C26 H26 117.6 . . ?
C27 C26 H26 117.6 . . ?
C28 C27 C32 120.2(11) . . ?
C28 C27 C26 124.3(10) . . ?
C32 C27 C26 115.5(11) . . ?
O1 C28 C27 121.8(10) . . ?
O1 C28 C29 119.0(10) . . ?
C27 C28 C29 119.2(10) . . ?
C30 C29 C28 117.6(10) . . ?
C30 C29 C37 121.5(10) . . ?
C28 C29 C37 120.9(10) . . ?
C29 C30 C31 124.1(11) . . ?
C29 C30 H30 117.9 . . ?
C31 C30 H30 117.9 . . ?
C32 C31 C30 117.2(10) . . ?
C32 C31 C33 122.8(11) . . ?
C30 C31 C33 120.0(10) . . ?
C31 C32 C27 121.4(11) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C35 C33 C34 107.4(13) . . ?
C35 C33 C36 110.5(15) . . ?
C34 C33 C36 107.2(12) . . ?
C35 C33 C31 109.7(10) . . ?
C34 C33 C31 112.5(10) . . ?
C36 C33 C31 109.6(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C38 111.8(10) . . ?
C29 C37 C40 109.9(11) . . ?
C38 C37 C40 108.8(11) . . ?
C29 C37 C39 111.4(10) . . ?
C38 C37 C39 108.1(12) . . ?
C40 C37 C39 106.7(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 1.750(11) . ?
W1 N2 1.768(9) . ?
W1 O1 1.998(7) . ?
W1 N4 2.140(10) . ?
W1 O2 2.162(7) . ?
W1 N3 2.308(11) . ?
O1 C28 1.335(13) . ?
O2 C13 1.287(14) . ?
N3 C26 1.266(15) . ?
N3 C9 1.481(15) . ?
N4 C11 1.278(14) . ?
N4 C10 1.465(14) . ?
N1 C1 1.445(15) . ?
N2 C5 1.447(14) . ?
C1 C3 1.48(2) . ?
C1 C2 1.49(2) . ?
C1 C4 1.51(2) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 C6 1.508(18) . ?
C5 C8 1.539(19) . ?
C5 C7 1.56(2) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C10 1.526(18) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.434(15) . ?
C11 H11 0.93 . ?
C12 C17 1.413(15) . ?
C12 C13 1.428(15) . ?
C13 C14 1.473(15) . ?
C14 C15 1.331(16) . ?
C14 C18 1.546(15) . ?
C15 C16 1.457(17) . ?
C15 H15 0.93 . ?
C16 C17 1.361(16) . ?
C16 C22 1.544(15) . ?
C17 H17 0.93 . ?
C18 C21 1.502(18) . ?
C18 C20 1.533(17) . ?
C18 C19 1.545(16) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C25 1.52(2) . ?
C22 C24 1.530(19) . ?
C22 C23 1.538(19) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 C27 1.457(17) . ?
C26 H26 0.93 . ?
C27 C28 1.403(16) . ?
C27 C32 1.407(16) . ?
C28 C29 1.428(15) . ?
C29 C30 1.390(16) . ?
C29 C37 1.523(16) . ?
C30 C31 1.394(16) . ?
C30 H30 0.93 . ?
C31 C32 1.383(17) . ?
C31 C33 1.537(15) . ?
C32 H32 0.93 . ?
C33 C35 1.51(2) . ?
C33 C34 1.515(18) . ?
C33 C36 1.53(2) . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 C38 1.526(18) . ?
C37 C40 1.536(19) . ?
C37 C39 1.539(17) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
