#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015285.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_7015285
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         '2(C24 H35 Cl3 N2 O W), C7 H8'
_chemical_formula_sum            'C55 H78 Cl6 N4 O2 W2'
_chemical_formula_weight         1407.59
_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             2010-10-14T17:04:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 102.8943(25)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.15330(40)
_cell_length_b                   21.67530(100)
_cell_length_c                   13.67660(50)
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     2934.0(2)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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      -0.777226E-1
_diffrn_orient_matrix_UB_12      0.150119E-1
_diffrn_orient_matrix_UB_13      -0.530834E-1
_diffrn_orient_matrix_UB_21      0.503588E-1
_diffrn_orient_matrix_UB_22      -0.10747E-1
_diffrn_orient_matrix_UB_23      -0.527146E-1
_diffrn_orient_matrix_UB_31      -0.403964E-1
_diffrn_orient_matrix_UB_32      -0.422803E-1
_diffrn_orient_matrix_UB_33      -0.54483E-2
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13972
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.233
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.189
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+37.7363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                4128
_reflns_number_total             5083
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0dt01438a.txt
_cod_data_source_block           WNPhCl3-LiPr
_cod_original_cell_volume        2933.990(209)
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      p_1_21/n_1
_cod_database_code               7015285
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 0.54252(4) 0.236358(18) -0.00924(3) 0.03252(14) Uani 1 1 d . . .
Cl1 Cl 0.3459(3) 0.17618(13) -0.03215(19) 0.0476(6) Uani 1 1 d . . .
Cl2 Cl 0.4057(3) 0.32237(12) 0.00892(19) 0.0471(6) Uani 1 1 d . . .
Cl3 Cl 0.7316(3) 0.30185(13) 0.0452(2) 0.0553(7) Uani 1 1 d . . .
O1 O 0.6465(6) 0.1643(3) 0.0106(4) 0.0340(15) Uani 1 1 d . . .
N1 N 0.5429(8) 0.2489(3) -0.1336(6) 0.0326(18) Uani 1 1 d . . .
N8 N 0.5658(9) 0.2299(4) 0.1645(6) 0.047(2) Uani 1 1 d . . .
H8 H 0.5893 0.2705 0.1824 0.057 Uiso 1 1 calc R . .
C1 C 0.6932(8) 0.1194(4) 0.0797(6) 0.0266(19) Uani 1 1 d . . .
C2 C 0.7279(9) 0.0622(4) 0.0436(7) 0.030(2) Uani 1 1 d . . .
C3 C 0.7769(9) 0.0187(4) 0.1171(7) 0.033(2) Uani 1 1 d . . .
H3 H 0.8018 -0.0206 0.0961 0.04 Uiso 1 1 calc R . .
C4 C 0.7921(9) 0.0288(4) 0.2197(7) 0.033(2) Uani 1 1 d . A .
C5 C 0.7564(9) 0.0866(5) 0.2497(7) 0.036(2) Uani 1 1 d . . .
H5 H 0.7652 0.0944 0.3192 0.044 Uiso 1 1 calc R . .
C6 C 0.7089(9) 0.1328(5) 0.1819(7) 0.034(2) Uani 1 1 d . . .
C7 C 0.6921(11) 0.1977(5) 0.2177(7) 0.045(3) Uani 1 1 d . . .
H7A H 0.6931 0.1963 0.2902 0.053 Uiso 1 1 calc R . .
H7B H 0.7709 0.2226 0.2097 0.053 Uiso 1 1 calc R . .
C9 C 0.4468(10) 0.2227(5) 0.2108(7) 0.047(3) Uani 1 1 d . . .
H9 H 0.3647 0.2378 0.1619 0.056 Uiso 1 1 calc R . .
C10 C 0.4294(12) 0.1517(6) 0.2277(9) 0.062(3) Uani 1 1 d . . .
H10A H 0.4291 0.1294 0.1653 0.093 Uiso 1 1 calc R . .
H10B H 0.3439 0.1444 0.2477 0.093 Uiso 1 1 calc R . .
H10C H 0.5045 0.1369 0.2806 0.093 Uiso 1 1 calc R . .
C11 C 0.4600(13) 0.2580(6) 0.3054(9) 0.068(4) Uani 1 1 d . . .
H11A H 0.5391 0.2433 0.3548 0.102 Uiso 1 1 calc R . .
H11B H 0.3786 0.2521 0.3317 0.102 Uiso 1 1 calc R . .
H11C H 0.4709 0.302 0.2923 0.102 Uiso 1 1 calc R . .
C12 C 0.7157(9) 0.0488(4) -0.0684(6) 0.029(2) Uani 1 1 d . . .
C13 C 0.5676(10) 0.0521(5) -0.1231(8) 0.047(3) Uani 1 1 d . . .
H13A H 0.5153 0.0223 -0.0934 0.07 Uiso 1 1 calc R . .
H13B H 0.5594 0.0423 -0.1941 0.07 Uiso 1 1 calc R . .
H13C H 0.5331 0.0938 -0.1168 0.07 Uiso 1 1 calc R . .
C14 C 0.7704(12) -0.0156(4) -0.0843(7) 0.046(3) Uani 1 1 d . . .
H14A H 0.8657 -0.0182 -0.0495 0.069 Uiso 1 1 calc R . .
H14B H 0.7621 -0.0227 -0.1562 0.069 Uiso 1 1 calc R . .
H14C H 0.7185 -0.0468 -0.0574 0.069 Uiso 1 1 calc R . .
C15 C 0.7976(10) 0.0958(4) -0.1132(7) 0.035(2) Uani 1 1 d . . .
H15A H 0.7628 0.1373 -0.1063 0.053 Uiso 1 1 calc R . .
H15B H 0.7901 0.0865 -0.1843 0.053 Uiso 1 1 calc R . .
H15C H 0.8927 0.0936 -0.0776 0.053 Uiso 1 1 calc R . .
C16 C 0.8515(10) -0.0201(5) 0.2983(7) 0.040(2) Uani 1 1 d D . .
C17A C 0.7735(19) -0.0275(8) 0.3767(12) 0.055(5) Uani 0.721(18) 1 d P A 2
H17A H 0.8119 -0.0614 0.4216 0.083 Uiso 0.721(18) 1 calc PR A 2
H17B H 0.6792 -0.037 0.3452 0.083 Uiso 0.721(18) 1 calc PR A 2
H17C H 0.7776 0.0108 0.4153 0.083 Uiso 0.721(18) 1 calc PR A 2
C18A C 0.9986(16) -0.0018(9) 0.3478(16) 0.072(7) Uani 0.721(18) 1 d P A 2
H18A H 1.0379 -0.0328 0.398 0.108 Uiso 0.721(18) 1 calc PR A 2
H18B H 0.999 0.0385 0.3804 0.108 Uiso 0.721(18) 1 calc PR A 2
H18C H 1.052 0.0005 0.2965 0.108 Uiso 0.721(18) 1 calc PR A 2
C19A C 0.8661(18) -0.0852(6) 0.2513(11) 0.051(5) Uani 0.721(18) 1 d P A 2
H19A H 0.9249 -0.0819 0.2037 0.076 Uiso 0.721(18) 1 calc PR A 2
H19B H 0.7768 -0.1 0.2164 0.076 Uiso 0.721(18) 1 calc PR A 2
H19C H 0.9057 -0.1143 0.3047 0.076 Uiso 0.721(18) 1 calc PR A 2
C17B C 0.858(5) 0.006(2) 0.404(2) 0.065(14) Uiso 0.279(18) 1 d PD A 3
H17D H 0.8866 -0.0266 0.4539 0.098 Uiso 0.279(18) 1 calc PR A 3
H17E H 0.768 0.0209 0.4083 0.098 Uiso 0.279(18) 1 calc PR A 3
H17F H 0.9224 0.0402 0.417 0.098 Uiso 0.279(18) 1 calc PR A 3
C18B C 0.991(3) -0.036(3) 0.286(5) 0.086(18) Uiso 0.279(18) 1 d PD A 3
H18D H 1.021 -0.0747 0.3225 0.129 Uiso 0.279(18) 1 calc PR A 3
H18E H 1.0539 -0.003 0.3134 0.129 Uiso 0.279(18) 1 calc PR A 3
H18F H 0.9898 -0.042 0.2149 0.129 Uiso 0.279(18) 1 calc PR A 3
C19B C 0.745(4) -0.0722(18) 0.284(3) 0.048(11) Uiso 0.279(18) 1 d P A 3
H19D H 0.7163 -0.0822 0.2128 0.072 Uiso 0.279(18) 1 calc PR A 3
H19E H 0.6673 -0.0586 0.3097 0.072 Uiso 0.279(18) 1 calc PR A 3
H19F H 0.7852 -0.1089 0.3213 0.072 Uiso 0.279(18) 1 calc PR A 3
C20 C 0.5516(9) 0.2699(4) -0.2293(7) 0.033(2) Uani 1 1 d . . .
C21 C 0.5400(9) 0.3327(5) -0.2489(8) 0.040(2) Uani 1 1 d . . .
H21 H 0.5291 0.3606 -0.1977 0.048 Uiso 1 1 calc R . .
C22 C 0.5444(10) 0.3540(5) -0.3414(8) 0.046(3) Uani 1 1 d . . .
H22 H 0.5331 0.3968 -0.3558 0.055 Uiso 1 1 calc R . .
C23 C 0.5651(10) 0.3136(6) -0.4151(8) 0.055(3) Uani 1 1 d . . .
H23 H 0.5679 0.3287 -0.4799 0.066 Uiso 1 1 calc R . .
C24 C 0.5813(11) 0.2530(6) -0.3945(8) 0.051(3) Uani 1 1 d . . .
H24 H 0.5993 0.2259 -0.4445 0.062 Uiso 1 1 calc R . .
C25 C 0.5721(10) 0.2288(5) -0.3010(7) 0.045(3) Uani 1 1 d . . .
H25 H 0.5798 0.1857 -0.2878 0.054 Uiso 1 1 calc R . .
C36 C 0.890(4) 0.5807(19) -0.069(3) 0.136(17) Uiso 0.5 1 d PD B -1
H36A H 0.9009 0.6137 -0.0187 0.205 Uiso 0.5 1 calc PR B -1
H36B H 0.794 0.571 -0.0923 0.205 Uiso 0.5 1 calc PR B -1
H36C H 0.9271 0.5942 -0.1256 0.205 Uiso 0.5 1 calc PR B -1
C30 C 0.999(4) 0.416(2) -0.007(3) 0.136 Uiso 0.5 1 d PD B -1
H30 H 0.9773 0.3741 -0.0245 0.164 Uiso 0.5 1 calc PR B -1
C31 C 1.106(4) 0.434(2) 0.067(3) 0.136 Uiso 0.5 1 d PD B -1
H31 H 1.1592 0.4009 0.101 0.164 Uiso 0.5 1 calc PR B -1
C32 C 1.149(4) 0.4913(19) 0.100(3) 0.136 Uiso 0.5 1 d PD B -1
H32 H 1.2267 0.4977 0.1519 0.164 Uiso 0.5 1 calc PR B -1
C33 C 1.073(5) 0.539(2) 0.053(3) 0.136 Uiso 0.5 1 d PD B -1
H33 H 1.095 0.5803 0.0712 0.164 Uiso 0.5 1 calc PR B -1
C34 C 0.965(4) 0.524(2) -0.022(3) 0.136 Uiso 0.5 1 d PD B -1
C35 C 0.926(5) 0.466(2) -0.053(4) 0.136 Uiso 0.5 1 d PD B -1
H35 H 0.8495 0.4591 -0.1068 0.164 Uiso 0.5 1 calc PR B -1
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 98.6(3) . . ?
N1 W1 N8 171.9(4) . . ?
O1 W1 N8 82.9(3) . . ?
N1 W1 Cl1 98.3(3) . . ?
O1 W1 Cl1 89.5(2) . . ?
N8 W1 Cl1 89.6(2) . . ?
N1 W1 Cl3 92.0(3) . . ?
O1 W1 Cl3 93.6(2) . . ?
N8 W1 Cl3 80.0(3) . . ?
Cl1 W1 Cl3 168.61(9) . . ?
N1 W1 Cl2 96.3(2) . . ?
O1 W1 Cl2 165.06(19) . . ?
N8 W1 Cl2 82.5(2) . . ?
Cl1 W1 Cl2 87.15(10) . . ?
Cl3 W1 Cl2 87.04(10) . . ?
C1 O1 W1 142.5(5) . . ?
C20 N1 W1 169.7(7) . . ?
C9 N8 C7 115.6(8) . . ?
C9 N8 W1 122.0(6) . . ?
C7 N8 W1 113.7(6) . . ?
C9 N8 H8 99.9 . . ?
C7 N8 H8 99.9 . . ?
W1 N8 H8 99.9 . . ?
O1 C1 C6 119.2(8) . . ?
O1 C1 C2 117.5(7) . . ?
C6 C1 C2 123.3(8) . . ?
C3 C2 C1 115.0(8) . . ?
C3 C2 C12 122.0(8) . . ?
C1 C2 C12 122.9(8) . . ?
C2 C3 C4 124.3(9) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 117.5(8) . . ?
C5 C4 C16 120.2(8) . . ?
C3 C4 C16 122.3(9) . . ?
C6 C5 C4 122.1(9) . . ?
C6 C5 H5 119 . . ?
C4 C5 H5 119 . . ?
C5 C6 C1 117.8(9) . . ?
C5 C6 C7 120.4(8) . . ?
C1 C6 C7 121.3(9) . . ?
N8 C7 C6 115.0(8) . . ?
N8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C11 C9 N8 113.1(9) . . ?
C11 C9 C10 111.6(10) . . ?
N8 C9 C10 107.0(9) . . ?
C11 C9 H9 108.3 . . ?
N8 C9 H9 108.3 . . ?
C10 C9 H9 108.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 109.8(8) . . ?
C13 C12 C14 108.8(8) . . ?
C15 C12 C14 107.6(8) . . ?
C13 C12 C2 109.4(7) . . ?
C15 C12 C2 110.2(7) . . ?
C14 C12 C2 111.1(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17A C16 C18B 136(2) . . ?
C17A C16 C4 113.2(10) . . ?
C18B C16 C4 108(2) . . ?
C17A C16 C17B 43.5(19) . . ?
C18B C16 C17B 110(3) . . ?
C4 C16 C17B 109.4(19) . . ?
C17A C16 C19B 62.5(17) . . ?
C18B C16 C19B 118(3) . . ?
C4 C16 C19B 105.3(16) . . ?
C17B C16 C19B 105(3) . . ?
C17A C16 C18A 109.4(13) . . ?
C18B C16 C18A 43(2) . . ?
C4 C16 C18A 108.6(9) . . ?
C17B C16 C18A 70(2) . . ?
C19B C16 C18A 145.2(17) . . ?
C17A C16 C19A 108.3(11) . . ?
C18B C16 C19A 64(2) . . ?
C4 C16 C19A 113.0(9) . . ?
C17B C16 C19A 137(2) . . ?
C19B C16 C19A 54.5(16) . . ?
C18A C16 C19A 103.9(12) . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16 C18A H18A 109.5 . . ?
C16 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16 C19A H19A 109.5 . . ?
C16 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C16 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
C16 C18B H18D 109.5 . . ?
C16 C18B H18E 109.5 . . ?
C16 C18B H18F 109.5 . . ?
C16 C19B H19D 109.5 . . ?
C16 C19B H19E 109.5 . . ?
C16 C19B H19F 109.5 . . ?
C25 C20 C21 121.2(9) . . ?
C25 C20 N1 120.4(9) . . ?
C21 C20 N1 118.4(8) . . ?
C22 C21 C20 119.7(10) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.4(10) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.7(10) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.7(11) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C24 117.3(10) . . ?
C20 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C31 C30 C35 112(5) . . ?
C31 C30 H30 124 . . ?
C35 C30 H30 124 . . ?
C32 C31 C30 130(5) . . ?
C32 C31 H31 114.9 . . ?
C30 C31 H31 114.9 . . ?
C33 C32 C31 116(5) . . ?
C33 C32 H32 122.2 . . ?
C31 C32 H32 122.2 . . ?
C32 C33 C34 117(5) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
C33 C34 C35 125(4) . . ?
C33 C34 C36 112(4) . . ?
C35 C34 C36 123(4) . . ?
C34 C35 C30 120(5) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
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 N1 1.723(7) . ?
W1 O1 1.870(6) . ?
W1 N8 2.339(8) . ?
W1 Cl1 2.347(3) . ?
W1 Cl3 2.370(3) . ?
W1 Cl2 2.371(2) . ?
O1 C1 1.365(10) . ?
N1 C20 1.406(11) . ?
N8 C9 1.493(13) . ?
N8 C7 1.498(12) . ?
N8 H8 0.93 . ?
C1 C6 1.402(12) . ?
C1 C2 1.409(12) . ?
C2 C3 1.387(12) . ?
C2 C12 1.536(12) . ?
C3 C4 1.394(12) . ?
C3 H3 0.95 . ?
C4 C5 1.392(13) . ?
C4 C16 1.535(13) . ?
C5 C6 1.377(13) . ?
C5 H5 0.95 . ?
C6 C7 1.513(13) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C9 C11 1.483(15) . ?
C9 C10 1.573(16) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.524(13) . ?
C12 C15 1.526(12) . ?
C12 C14 1.536(13) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17A 1.477(17) . ?
C16 C18B 1.507(19) . ?
C16 C17B 1.540(19) . ?
C16 C19B 1.54(4) . ?
C16 C18A 1.547(19) . ?
C16 C19A 1.571(17) . ?
C17A H17A 0.98 . ?
C17A H17B 0.98 . ?
C17A H17C 0.98 . ?
C18A H18A 0.98 . ?
C18A H18B 0.98 . ?
C18A H18C 0.98 . ?
C19A H19A 0.98 . ?
C19A H19B 0.98 . ?
C19A H19C 0.98 . ?
C17B H17D 0.98 . ?
C17B H17E 0.98 . ?
C17B H17F 0.98 . ?
C18B H18D 0.98 . ?
C18B H18E 0.98 . ?
C18B H18F 0.98 . ?
C19B H19D 0.98 . ?
C19B H19E 0.98 . ?
C19B H19F 0.98 . ?
C20 C25 1.375(14) . ?
C20 C21 1.388(13) . ?
C21 C22 1.358(14) . ?
C21 H21 0.95 . ?
C22 C23 1.385(16) . ?
C22 H22 0.95 . ?
C23 C24 1.347(15) . ?
C23 H23 0.95 . ?
C24 C25 1.405(14) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C36 C34 1.50(2) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C30 C31 1.366(19) . ?
C30 C35 1.38(2) . ?
C30 H30 0.95 . ?
C31 C32 1.361(19) . ?
C31 H31 0.95 . ?
C32 C33 1.36(2) . ?
C32 H32 0.95 . ?
C33 C34 1.366(18) . ?
C33 H33 0.95 . ?
C34 C35 1.368(18) . ?
C35 H35 0.95 . ?
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
N1 W1 O1 C1 -174.7(9) . . . . ?
N8 W1 O1 C1 13.3(9) . . . . ?
Cl1 W1 O1 C1 -76.3(9) . . . . ?
Cl3 W1 O1 C1 92.7(9) . . . . ?
Cl2 W1 O1 C1 0.7(15) . . . . ?
O1 W1 N1 C20 -127(4) . . . . ?
N8 W1 N1 C20 -26(5) . . . . ?
Cl1 W1 N1 C20 142(4) . . . . ?
Cl3 W1 N1 C20 -33(4) . . . . ?
Cl2 W1 N1 C20 54(4) . . . . ?
N1 W1 N8 C9 140(2) . . . . ?
O1 W1 N8 C9 -118.4(8) . . . . ?
Cl1 W1 N8 C9 -28.8(8) . . . . ?
Cl3 W1 N8 C9 146.6(8) . . . . ?
Cl2 W1 N8 C9 58.3(7) . . . . ?
N1 W1 N8 C7 -74(2) . . . . ?
O1 W1 N8 C7 27.7(7) . . . . ?
Cl1 W1 N8 C7 117.3(7) . . . . ?
Cl3 W1 N8 C7 -67.2(7) . . . . ?
Cl2 W1 N8 C7 -155.5(7) . . . . ?
W1 O1 C1 C6 -25.8(14) . . . . ?
W1 O1 C1 C2 156.5(7) . . . . ?
O1 C1 C2 C3 178.9(8) . . . . ?
C6 C1 C2 C3 1.3(13) . . . . ?
O1 C1 C2 C12 0.1(12) . . . . ?
C6 C1 C2 C12 -177.4(8) . . . . ?
C1 C2 C3 C4 0.1(13) . . . . ?
C12 C2 C3 C4 178.9(8) . . . . ?
C2 C3 C4 C5 -0.5(14) . . . . ?
C2 C3 C4 C16 -177.8(9) . . . . ?
C3 C4 C5 C6 -0.6(14) . . . . ?
C16 C4 C5 C6 176.8(9) . . . . ?
C4 C5 C6 C1 1.9(14) . . . . ?
C4 C5 C6 C7 -170.3(9) . . . . ?
O1 C1 C6 C5 -179.8(8) . . . . ?
C2 C1 C6 C5 -2.3(14) . . . . ?
O1 C1 C6 C7 -7.7(13) . . . . ?
C2 C1 C6 C7 169.8(9) . . . . ?
C9 N8 C7 C6 91.3(11) . . . . ?
W1 N8 C7 C6 -57.1(11) . . . . ?
C5 C6 C7 N8 -138.5(9) . . . . ?
C1 C6 C7 N8 49.6(13) . . . . ?
C7 N8 C9 C11 72.2(12) . . . . ?
W1 N8 C9 C11 -142.2(8) . . . . ?
C7 N8 C9 C10 -51.1(11) . . . . ?
W1 N8 C9 C10 94.5(9) . . . . ?
C3 C2 C12 C13 117.3(10) . . . . ?
C1 C2 C12 C13 -64.1(11) . . . . ?
C3 C2 C12 C15 -122.0(9) . . . . ?
C1 C2 C12 C15 56.7(11) . . . . ?
C3 C2 C12 C14 -2.8(12) . . . . ?
C1 C2 C12 C14 175.8(8) . . . . ?
C5 C4 C16 C17A 48.1(14) . . . . ?
C3 C4 C16 C17A -134.6(12) . . . . ?
C5 C4 C16 C18B -119(3) . . . . ?
C3 C4 C16 C18B 58(3) . . . . ?
C5 C4 C16 C17B 1(2) . . . . ?
C3 C4 C16 C17B 179(2) . . . . ?
C5 C4 C16 C19B 114.3(18) . . . . ?
C3 C4 C16 C19B -68.5(19) . . . . ?
C5 C4 C16 C18A -73.6(14) . . . . ?
C3 C4 C16 C18A 103.7(14) . . . . ?
C5 C4 C16 C19A 171.7(10) . . . . ?
C3 C4 C16 C19A -11.1(14) . . . . ?
W1 N1 C20 C25 153(3) . . . . ?
W1 N1 C20 C21 -26(4) . . . . ?
C25 C20 C21 C22 2.3(14) . . . . ?
N1 C20 C21 C22 -178.2(9) . . . . ?
C20 C21 C22 C23 -2.3(15) . . . . ?
C21 C22 C23 C24 -0.2(16) . . . . ?
C22 C23 C24 C25 2.7(17) . . . . ?
C21 C20 C25 C24 0.2(14) . . . . ?
N1 C20 C25 C24 -179.3(9) . . . . ?
C23 C24 C25 C20 -2.7(16) . . . . ?
C35 C30 C31 C32 0.0(14) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C32 C33 C34 C36 -179.4(15) . . . . ?
C33 C34 C35 C30 1(3) . . . . ?
C36 C34 C35 C30 -179.8(13) . . . . ?
C31 C30 C35 C34 -1(2) . . . . ?
