#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:20:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178744 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/55/4085500.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_4085500
loop_
_publ_author_name
'Tanahashi, Hiromasa'
'Tsurugi, Hayato'
'Mashima, Kazushi'
_publ_section_title
;
 Synthesis of Alkyl and Alkylidene Complexes of Tungsten Bearing Imido and
 Redox-Active α-Diimine oro-Iminoquinone Ligands and Their Application as
 Catalysts for Ring-Opening Metathesis Polymerization of Norbornene
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              731
_journal_paper_doi               10.1021/om501010n
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C76 H84 Cl4 N4 O2 W2, C6 H6'
_chemical_formula_sum            'C82 H90 Cl4 N4 O2 W2'
_chemical_formula_weight         1673.08
_chemical_name_common            3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 114.191(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2040(13)
_cell_length_b                   15.2708(12)
_cell_length_c                   17.0338(15)
_cell_measurement_reflns_used    7625
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     3607.6(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34217
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.385
_exptl_absorpt_correction_T_max  0.7735
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.460
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0528P)²+20.8196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                7527
_reflns_number_total             8201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501010n_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4085499--4085505.cif.'
_cod_database_code               4085500
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
W1 W 0.881048(18) 0.053398(17) 0.928472(17) 0.02254(11) Uani 1 1 d .
Cl1 Cl 0.82348(13) 0.05379(11) 0.77809(11) 0.0290(4) Uani 1 1 d .
Cl2 Cl 0.99467(12) 0.04746(10) 1.08135(11) 0.0241(3) Uani 1 1 d .
O1 O 0.9757(3) 0.1510(3) 0.9291(3) 0.0254(10) Uani 1 1 d .
N1 N 0.8109(4) 0.1624(4) 0.9317(4) 0.0238(12) Uani 1 1 d .
N2 N 0.8048(4) -0.0264(4) 0.9442(4) 0.0270(13) Uani 1 1 d .
C1 C 0.9404(5) 0.2309(5) 0.9178(4) 0.0267(15) Uani 1 1 d .
C2 C 0.8474(5) 0.2413(4) 0.9153(5) 0.0255(14) Uani 1 1 d .
C3 C 0.8045(5) 0.3299(5) 0.9010(5) 0.0276(15) Uani 1 1 d .
C4 C 0.7092(5) 0.3471(5) 0.8903(5) 0.0330(17) Uani 1 1 d .
H4 H 0.6689 0.2997 0.8907 0.040 Uiso 1 1 calc R
C5 C 0.6733(6) 0.4313(6) 0.8791(6) 0.043(2) Uani 1 1 d .
H5 H 0.6092 0.4415 0.8730 0.051 Uiso 1 1 calc R
C6 C 0.7299(6) 0.5001(6) 0.8769(6) 0.043(2) Uani 1 1 d .
H6 H 0.7052 0.5580 0.8701 0.052 Uiso 1 1 calc R
C7 C 0.8225(6) 0.4858(5) 0.8843(5) 0.0339(17) Uani 1 1 d .
H7 H 0.8605 0.5343 0.8818 0.041 Uiso 1 1 calc R
C8 C 0.8619(6) 0.4013(5) 0.8955(5) 0.0288(16) Uani 1 1 d .
C9 C 0.9613(5) 0.3876(5) 0.9016(5) 0.0279(15) Uani 1 1 d .
C10 C 1.0187(6) 0.4563(5) 0.8953(5) 0.0362(18) Uani 1 1 d .
H10 H 0.9949 0.5145 0.8894 0.043 Uiso 1 1 calc R
C11 C 1.1086(6) 0.4417(5) 0.8974(6) 0.0385(19) Uani 1 1 d .
H11 H 1.1455 0.4894 0.8915 0.046 Uiso 1 1 calc R
C12 C 1.1464(5) 0.3554(5) 0.9083(5) 0.0314(16) Uani 1 1 d .
H12 H 1.2088 0.3452 0.9100 0.038 Uiso 1 1 calc R
C13 C 1.0923(5) 0.2869(5) 0.9163(5) 0.0314(16) Uani 1 1 d .
H13 H 1.1179 0.2292 0.9253 0.038 Uiso 1 1 calc R
C14 C 0.9989(5) 0.3023(5) 0.9111(4) 0.0248(14) Uani 1 1 d .
C15 C 0.7362(5) 0.1677(5) 0.9630(5) 0.0239(14) Uani 1 1 d .
C16 C 0.6435(5) 0.1385(5) 0.9114(5) 0.0312(16) Uani 1 1 d .
C17 C 0.5733(6) 0.1497(6) 0.9443(6) 0.0398(19) Uani 1 1 d .
H17 H 0.5091 0.1307 0.9112 0.048 Uiso 1 1 calc R
C18 C 0.5956(6) 0.1877(5) 1.0241(6) 0.0380(19) Uani 1 1 d .
H18 H 0.5463 0.1964 1.0440 0.046 Uiso 1 1 calc R
C19 C 0.6895(6) 0.2131(5) 1.0750(5) 0.0334(17) Uani 1 1 d .
H19 H 0.7048 0.2374 1.1304 0.040 Uiso 1 1 calc R
C20 C 0.7616(5) 0.2028(5) 1.0447(5) 0.0270(15) Uani 1 1 d .
C21 C 0.6148(5) 0.1016(6) 0.8220(6) 0.041(2) Uani 1 1 d .
H21 H 0.6737 0.0729 0.8216 0.050 Uiso 1 1 calc R
C22 C 0.5358(8) 0.0296(8) 0.7972(8) 0.070(3) Uani 1 1 d .
H22A H 0.4740 0.0563 0.7888 0.084 Uiso 1 1 calc R
H22B H 0.5537 -0.0140 0.8433 0.084 Uiso 1 1 calc R
H22C H 0.5300 0.0011 0.7437 0.084 Uiso 1 1 calc R
C23 C 0.5871(9) 0.1727(8) 0.7547(6) 0.069(3) Uani 1 1 d .
H23A H 0.6417 0.2125 0.7672 0.082 Uiso 1 1 calc R
H23B H 0.5320 0.2056 0.7555 0.082 Uiso 1 1 calc R
H23C H 0.5694 0.1464 0.6978 0.082 Uiso 1 1 calc R
C24 C 0.8648(5) 0.2297(4) 1.1061(4) 0.0259(14) Uani 1 1 d .
H24 H 0.9090 0.2105 1.0791 0.031 Uiso 1 1 calc R
C25 C 0.8976(6) 0.1843(5) 1.1928(5) 0.0332(17) Uani 1 1 d .
H25A H 0.9619 0.2054 1.2309 0.040 Uiso 1 1 calc R
H25B H 0.9000 0.1209 1.1849 0.040 Uiso 1 1 calc R
H25C H 0.8521 0.1973 1.2186 0.040 Uiso 1 1 calc R
C26 C 0.8754(6) 0.3284(5) 1.1180(5) 0.0370(18) Uani 1 1 d .
H26A H 0.8456 0.3476 1.1563 0.044 Uiso 1 1 calc R
H26B H 0.8435 0.3573 1.0620 0.044 Uiso 1 1 calc R
H26C H 0.9440 0.3439 1.1433 0.044 Uiso 1 1 calc R
C27 C 0.7520(5) -0.0942(5) 0.9564(5) 0.0272(15) Uani 1 1 d .
C28 C 0.7314(5) -0.0981(4) 1.0298(5) 0.0261(15) Uani 1 1 d .
C29 C 0.6755(5) -0.1677(5) 1.0356(6) 0.0354(18) Uani 1 1 d .
H29 H 0.6590 -0.1701 1.0837 0.042 Uiso 1 1 calc R
C30 C 0.6428(5) -0.2336(5) 0.9747(6) 0.0360(18) Uani 1 1 d .
H30 H 0.6050 -0.2804 0.9811 0.043 Uiso 1 1 calc R
C31 C 0.6660(5) -0.2299(5) 0.9046(6) 0.0374(18) Uani 1 1 d .
H31 H 0.6432 -0.2746 0.8621 0.045 Uiso 1 1 calc R
C32 C 0.7218(5) -0.1626(5) 0.8942(5) 0.0323(16) Uani 1 1 d .
C33 C 0.7721(6) -0.0336(5) 1.1021(5) 0.0294(16) Uani 1 1 d .
H33 H 0.7910 0.0202 1.0792 0.035 Uiso 1 1 calc R
C34 C 0.6992(7) -0.0066(6) 1.1390(6) 0.043(2) Uani 1 1 d .
H34A H 0.6793 -0.0584 1.1616 0.051 Uiso 1 1 calc R
H34B H 0.6426 0.0200 1.0935 0.051 Uiso 1 1 calc R
H34C H 0.7293 0.0358 1.1856 0.051 Uiso 1 1 calc R
C35 C 0.8635(6) -0.0714(5) 1.1740(5) 0.0383(19) Uani 1 1 d .
H35A H 0.8457 -0.1196 1.2026 0.046 Uiso 1 1 calc R
H35B H 0.8960 -0.0255 1.2161 0.046 Uiso 1 1 calc R
H35C H 0.9071 -0.0933 1.1491 0.046 Uiso 1 1 calc R
C36 C 0.7524(6) -0.1662(5) 0.8197(5) 0.0391(19) Uani 1 1 d .
H36 H 0.7729 -0.1062 0.8108 0.047 Uiso 1 1 calc R
C37 C 0.6704(8) -0.1957(7) 0.7362(6) 0.057(3) Uani 1 1 d .
H37A H 0.6160 -0.1552 0.7215 0.069 Uiso 1 1 calc R
H37B H 0.6498 -0.2548 0.7435 0.069 Uiso 1 1 calc R
H37C H 0.6928 -0.1960 0.6898 0.069 Uiso 1 1 calc R
C38 C 0.8392(7) -0.2283(6) 0.8428(6) 0.049(2) Uani 1 1 d .
H38A H 0.8210 -0.2871 0.8538 0.059 Uiso 1 1 calc R
H38B H 0.8929 -0.2066 0.8944 0.059 Uiso 1 1 calc R
H38C H 0.8589 -0.2306 0.7948 0.059 Uiso 1 1 calc R
C39 C 0.5827(7) -0.4774(7) 1.0724(6) 0.049(2) Uani 1 1 d .
H39 H 0.6383 -0.4628 1.1226 0.059 Uiso 1 1 calc R
C40 C 0.5091(7) -0.4176(6) 1.0354(6) 0.044(2) Uani 1 1 d .
H40 H 0.5155 -0.3602 1.0585 0.053 Uiso 1 1 calc R
C41 C 0.4262(7) -0.4406(6) 0.9652(7) 0.051(2) Uani 1 1 d .
H41 H 0.3747 -0.3999 0.9424 0.061 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'
Cl Cl 0.1484 0.1585 '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
N2 W1 N1 100.3(3) . .
N2 W1 O1 171.5(2) . .
N1 W1 O1 77.1(2) . .
N2 W1 Cl1 101.1(2) . .
N1 W1 Cl1 93.64(17) . .
O1 W1 Cl1 87.20(14) . .
N2 W1 Cl2 91.91(19) . .
N1 W1 Cl2 98.81(17) . .
O1 W1 Cl2 80.58(14) . .
Cl1 W1 Cl2 160.10(6) . .
N2 W1 Cl2 98.4(2) . 3_757
N1 W1 Cl2 161.27(17) . 3_757
O1 W1 Cl2 84.31(13) . 3_757
Cl1 W1 Cl2 83.23(6) . 3_757
Cl2 W1 Cl2 79.99(6) . 3_757
W1 Cl2 W1 100.01(6) . 3_757
C1 O1 W1 115.3(4) . .
C2 N1 C15 117.4(6) . .
C2 N1 W1 117.0(4) . .
C15 N1 W1 124.7(4) . .
C27 N2 W1 174.5(5) . .
O1 C1 C2 117.0(6) . .
O1 C1 C14 119.1(6) . .
C2 C1 C14 123.9(7) . .
N1 C2 C1 111.8(6) . .
N1 C2 C3 129.6(6) . .
C1 C2 C3 118.6(6) . .
C4 C3 C8 118.3(7) . .
C4 C3 C2 123.5(7) . .
C8 C3 C2 118.2(6) . .
C5 C4 C3 121.3(8) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C6 C5 C4 120.1(8) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 120.4(8) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C8 121.4(8) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C3 118.4(7) . .
C7 C8 C9 120.3(7) . .
C3 C8 C9 121.3(6) . .
C10 C9 C14 117.8(7) . .
C10 C9 C8 122.6(7) . .
C14 C9 C8 119.6(6) . .
C11 C10 C9 121.6(7) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 120.0(7) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 119.6(7) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 119.8(7) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 121.0(7) . .
C9 C14 C1 118.3(6) . .
C13 C14 C1 120.6(6) . .
C20 C15 C16 123.3(6) . .
C20 C15 N1 117.0(6) . .
C16 C15 N1 119.7(6) . .
C15 C16 C17 116.5(7) . .
C15 C16 C21 123.7(7) . .
C17 C16 C21 119.7(7) . .
C18 C17 C16 121.5(7) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 120.3(7) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C20 119.9(7) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C15 C20 C19 118.3(7) . .
C15 C20 C24 124.7(6) . .
C19 C20 C24 117.0(7) . .
C23 C21 C16 111.9(8) . .
C23 C21 C22 111.0(8) . .
C16 C21 C22 114.2(8) . .
C23 C21 H21 106.4 . .
C16 C21 H21 106.4 . .
C22 C21 H21 106.4 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C26 110.4(6) . .
C25 C24 C20 112.0(6) . .
C26 C24 C20 112.1(6) . .
C25 C24 H24 107.3 . .
C26 C24 H24 107.3 . .
C20 C24 H24 107.3 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N2 C27 C28 121.4(6) . .
N2 C27 C32 118.1(7) . .
C28 C27 C32 120.4(7) . .
C29 C28 C27 117.5(7) . .
C29 C28 C33 120.2(7) . .
C27 C28 C33 122.2(6) . .
C30 C29 C28 123.1(7) . .
C30 C29 H29 118.5 . .
C28 C29 H29 118.5 . .
C31 C30 C29 118.6(7) . .
C31 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
C30 C31 C32 121.8(8) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C31 C32 C27 118.5(7) . .
C31 C32 C36 119.3(7) . .
C27 C32 C36 122.1(7) . .
C28 C33 C34 112.8(7) . .
C28 C33 C35 110.0(6) . .
C34 C33 C35 110.0(7) . .
C28 C33 H33 108.0 . .
C34 C33 H33 108.0 . .
C35 C33 H33 108.0 . .
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 . .
C32 C36 C37 112.2(7) . .
C32 C36 C38 109.5(7) . .
C37 C36 C38 110.1(8) . .
C32 C36 H36 108.3 . .
C37 C36 H36 108.3 . .
C38 C36 H36 108.3 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C41 118.6(10) . 3_647
C40 C39 H39 120.7 . .
C41 C39 H39 120.7 3_647 .
C39 C40 C41 120.6(9) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C40 C41 C39 120.8(9) . 3_647
C40 C41 H41 119.6 . .
C39 C41 H41 119.6 3_647 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N2 1.775(6) .
W1 N1 1.989(6) .
W1 O1 2.068(5) .
W1 Cl1 2.3432(18) .
W1 Cl2 2.4672(17) .
W1 Cl2 2.4960(16) 3_757
Cl2 W1 2.4960(16) 3_757
O1 C1 1.315(9) .
N1 C2 1.402(9) .
N1 C15 1.443(8) .
N2 C27 1.377(9) .
C1 C2 1.407(9) .
C1 C14 1.441(10) .
C2 C3 1.478(9) .
C3 C4 1.410(10) .
C3 C8 1.423(10) .
C4 C5 1.379(11) .
C4 H4 0.9500 .
C5 C6 1.369(13) .
C5 H5 0.9500 .
C6 C7 1.379(11) .
C6 H6 0.9500 .
C7 C8 1.402(10) .
C7 H7 0.9500 .
C8 C9 1.486(10) .
C9 C10 1.397(11) .
C9 C14 1.405(10) .
C10 C11 1.370(12) .
C10 H10 0.9500 .
C11 C12 1.419(10) .
C11 H11 0.9500 .
C12 C13 1.372(10) .
C12 H12 0.9500 .
C13 C14 1.405(10) .
C13 H13 0.9500 .
C15 C20 1.390(10) .
C15 C16 1.394(10) .
C16 C17 1.404(10) .
C16 C21 1.511(11) .
C17 C18 1.386(12) .
C17 H17 0.9500 .
C18 C19 1.388(12) .
C18 H18 0.9500 .
C19 C20 1.399(10) .
C19 H19 0.9500 .
C20 C24 1.542(10) .
C21 C23 1.508(14) .
C21 C22 1.554(13) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.519(10) .
C24 C26 1.520(10) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.411(10) .
C27 C32 1.423(10) .
C28 C29 1.389(10) .
C28 C33 1.498(10) .
C29 C30 1.384(12) .
C29 H29 0.9500 .
C30 C31 1.379(12) .
C30 H30 0.9500 .
C31 C32 1.390(10) .
C31 H31 0.9500 .
C32 C36 1.520(11) .
C33 C34 1.538(10) .
C33 C35 1.540(11) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.525(12) .
C36 C38 1.539(13) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.381(13) .
C39 C41 1.386(13) 3_647
C39 H39 0.9500 .
C40 C41 1.381(14) .
C40 H40 0.9500 .
C41 C39 1.386(13) 3_647
C41 H41 0.9500 .
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_4
N2 W1 Cl2 W1 98.2(2) . 3_757
N1 W1 Cl2 W1 -161.05(17) . 3_757
O1 W1 Cl2 W1 -85.83(14) . 3_757
Cl1 W1 Cl2 W1 -32.96(19) . 3_757
Cl2 W1 Cl2 W1 0.0 3_757 3_757
N1 W1 O1 C1 -10.0(5) . .
Cl1 W1 O1 C1 84.3(5) . .
Cl2 W1 O1 C1 -111.4(5) . .
Cl2 W1 O1 C1 167.8(5) 3_757 .
N2 W1 N1 C2 -175.8(5) . .
O1 W1 N1 C2 12.4(5) . .
Cl1 W1 N1 C2 -73.8(5) . .
Cl2 W1 N1 C2 90.6(5) . .
Cl2 W1 N1 C2 5.8(9) 3_757 .
N2 W1 N1 C15 14.9(6) . .
O1 W1 N1 C15 -156.9(6) . .
Cl1 W1 N1 C15 116.8(5) . .
Cl2 W1 N1 C15 -78.7(5) . .
Cl2 W1 N1 C15 -163.5(4) 3_757 .
W1 O1 C1 C2 6.1(8) . .
W1 O1 C1 C14 -175.6(5) . .
C15 N1 C2 C1 157.1(6) . .
W1 N1 C2 C1 -13.0(8) . .
C15 N1 C2 C3 -19.5(10) . .
W1 N1 C2 C3 170.3(6) . .
O1 C1 C2 N1 4.1(9) . .
C14 C1 C2 N1 -174.1(6) . .
O1 C1 C2 C3 -178.9(6) . .
C14 C1 C2 C3 3.0(11) . .
N1 C2 C3 C4 -8.9(12) . .
C1 C2 C3 C4 174.6(7) . .
N1 C2 C3 C8 172.8(7) . .
C1 C2 C3 C8 -3.7(10) . .
C8 C3 C4 C5 -3.3(12) . .
C2 C3 C4 C5 178.5(8) . .
C3 C4 C5 C6 1.1(13) . .
C4 C5 C6 C7 1.0(14) . .
C5 C6 C7 C8 -0.9(13) . .
C6 C7 C8 C3 -1.3(11) . .
C6 C7 C8 C9 178.8(7) . .
C4 C3 C8 C7 3.3(10) . .
C2 C3 C8 C7 -178.3(7) . .
C4 C3 C8 C9 -176.8(7) . .
C2 C3 C8 C9 1.6(10) . .
C7 C8 C9 C10 -1.0(11) . .
C3 C8 C9 C10 179.1(7) . .
C7 C8 C9 C14 -178.7(7) . .
C3 C8 C9 C14 1.4(10) . .
C14 C9 C10 C11 0.6(12) . .
C8 C9 C10 C11 -177.2(8) . .
C9 C10 C11 C12 -1.6(13) . .
C10 C11 C12 C13 0.3(13) . .
C11 C12 C13 C14 1.9(12) . .
C10 C9 C14 C13 1.6(11) . .
C8 C9 C14 C13 179.4(7) . .
C10 C9 C14 C1 180.0(7) . .
C8 C9 C14 C1 -2.2(10) . .
C12 C13 C14 C9 -2.9(11) . .
C12 C13 C14 C1 178.8(7) . .
O1 C1 C14 C9 -178.1(6) . .
C2 C1 C14 C9 0.0(11) . .
O1 C1 C14 C13 0.3(10) . .
C2 C1 C14 C13 178.4(7) . .
C2 N1 C15 C20 -66.7(8) . .
W1 N1 C15 C20 102.6(7) . .
C2 N1 C15 C16 113.0(7) . .
W1 N1 C15 C16 -77.7(8) . .
C20 C15 C16 C17 2.7(11) . .
N1 C15 C16 C17 -177.0(7) . .
C20 C15 C16 C21 179.0(7) . .
N1 C15 C16 C21 -0.7(11) . .
C15 C16 C17 C18 0.0(12) . .
C21 C16 C17 C18 -176.4(8) . .
C16 C17 C18 C19 -2.3(13) . .
C17 C18 C19 C20 2.0(12) . .
C16 C15 C20 C19 -3.0(11) . .
N1 C15 C20 C19 176.7(6) . .
C16 C15 C20 C24 175.5(7) . .
N1 C15 C20 C24 -4.8(10) . .
C18 C19 C20 C15 0.5(11) . .
C18 C19 C20 C24 -178.0(7) . .
C15 C16 C21 C23 -85.4(10) . .
C17 C16 C21 C23 90.7(10) . .
C15 C16 C21 C22 147.4(8) . .
C17 C16 C21 C22 -36.5(11) . .
C15 C20 C24 C25 -124.3(7) . .
C19 C20 C24 C25 54.2(8) . .
C15 C20 C24 C26 110.9(8) . .
C19 C20 C24 C26 -70.6(8) . .
N2 C27 C28 C29 178.3(7) . .
C32 C27 C28 C29 -4.2(10) . .
N2 C27 C28 C33 -5.2(11) . .
C32 C27 C28 C33 172.3(7) . .
C27 C28 C29 C30 2.2(11) . .
C33 C28 C29 C30 -174.3(7) . .
C28 C29 C30 C31 -0.5(12) . .
C29 C30 C31 C32 0.6(12) . .
C30 C31 C32 C27 -2.6(12) . .
C30 C31 C32 C36 174.7(8) . .
N2 C27 C32 C31 -178.1(7) . .
C28 C27 C32 C31 4.4(11) . .
N2 C27 C32 C36 4.8(11) . .
C28 C27 C32 C36 -172.8(7) . .
C29 C28 C33 C34 -42.9(9) . .
C27 C28 C33 C34 140.8(7) . .
C29 C28 C33 C35 80.3(8) . .
C27 C28 C33 C35 -96.0(8) . .
C31 C32 C36 C37 42.8(11) . .
C27 C32 C36 C37 -140.1(8) . .
C31 C32 C36 C38 -79.7(9) . .
C27 C32 C36 C38 97.4(9) . .
C41 C39 C40 C41 3.4(16) 3_647 .
C39 C40 C41 C39 -3.4(16) . 3_647
