#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326566.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_4326566
loop_
_publ_author_name
'Treffly B. Ditri'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
 Oxidative Decarbonylation of m-Terphenyl Isocyanide Complexes of
 Molybdenum and Tungsten: Precursors to Low-Coordinate Isocyanide
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10448
_journal_page_last               10459
_journal_paper_doi               10.1021/ic2015868
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C71 H85 Cl8 N3 O3 W'
_chemical_formula_weight         1495.87
_chemical_name_common            trans-W(NCMe)(CO)3(CNArDipp2)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.563(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.870(3)
_cell_length_b                   10.825(2)
_cell_length_c                   22.399(7)
_cell_measurement_reflns_used    244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.32
_cell_volume                     3625.9(15)
_computing_cell_refinement       'Bruker SAINT'
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.7603
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.781
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0484
_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)+(0.0492P)²+1.6950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                5261
_reflns_number_total             8308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2015868_si_001_01.cif
_cod_data_source_block           trans-W(NCMe)(CO)3(CNArDipp2)2
_cod_database_code               4326566
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 0.0000 0.0000 0.0000 0.01906(9) Uani 1 2 d S . .
N1 N -0.1633(2) -0.0022(4) 0.05637(19) 0.0200(7) Uani 1 1 d . . .
N2 N 0.0113(12) -0.2082(9) 0.0063(10) 0.0293(14) Uani 0.50 1 d P A 2
O1 O 0.1411(3) 0.0357(4) 0.1386(2) 0.0445(11) Uani 1 1 d . . .
O2 O 0.0233(10) -0.2830(11) 0.0173(7) 0.0293(14) Uani 0.50 1 d P A 1
Cl1 Cl 0.16790(19) -0.4207(2) 0.15666(14) 0.1133(10) Uani 1 1 d . . .
Cl2 Cl 0.25681(13) -0.23565(16) 0.24919(12) 0.0628(5) Uani 1 1 d . . .
Cl3 Cl -0.15426(15) -0.1773(2) 0.34912(11) 0.0841(7) Uani 1 1 d . . .
Cl4 Cl -0.16815(16) 0.0817(2) 0.37754(13) 0.0978(8) Uani 1 1 d . . .
C1 C -0.1040(3) -0.0013(5) 0.0361(2) 0.0205(9) Uani 1 1 d . A .
C2 C 0.0895(4) 0.0234(4) 0.0883(3) 0.0280(13) Uani 1 1 d . A .
C3 C 0.0109(16) -0.3154(13) 0.0035(10) 0.039(4) Uani 0.50 1 d P A 2
C4 C 0.0110(7) -0.4486(8) -0.0023(6) 0.0293(14) Uani 0.50 1 d P A 2
H3B H 0.0262 -0.4861 0.0399 0.044 Uiso 0.50 1 calc PR A 2
H3C H 0.0553 -0.4733 -0.0217 0.044 Uiso 0.50 1 calc PR A 2
H3D H -0.0485 -0.4767 -0.0288 0.044 Uiso 0.50 1 calc PR A 2
C5 C 0.0135(15) -0.1748(9) 0.0107(12) 0.0293(14) Uani 0.50 1 d P A 1
C6 C -0.2304(3) -0.0111(4) 0.0832(2) 0.0178(9) Uani 1 1 d . A .
C7 C -0.2051(3) -0.0264(3) 0.1488(2) 0.0170(11) Uani 1 1 d . . .
C8 C -0.2742(3) -0.0351(4) 0.1743(3) 0.0215(11) Uani 1 1 d . A .
H13 H -0.2596 -0.0446 0.2188 0.026 Uiso 1 1 calc R . .
C9 C -0.3631(3) -0.0304(4) 0.1365(3) 0.0229(12) Uani 1 1 d . . .
H46 H -0.4087 -0.0372 0.1549 0.028 Uiso 1 1 calc R A .
C10 C -0.3857(3) -0.0156(4) 0.0712(3) 0.0259(12) Uani 1 1 d . A .
H21 H -0.4469 -0.0122 0.0454 0.031 Uiso 1 1 calc R . .
C11 C -0.3192(3) -0.0055(5) 0.0428(2) 0.0224(10) Uani 1 1 d . . .
C12 C -0.1084(3) -0.0332(4) 0.1887(2) 0.0208(11) Uani 1 1 d . A .
C13 C -0.0674(3) -0.1480(5) 0.2079(3) 0.0262(12) Uani 1 1 d . . .
C14 C 0.0216(4) -0.1506(6) 0.2463(3) 0.0378(15) Uani 1 1 d . A .
H29 H 0.0495 -0.2280 0.2600 0.045 Uiso 1 1 calc R . .
C15 C 0.0706(4) -0.0437(6) 0.2650(3) 0.0434(16) Uani 1 1 d . . .
H49 H 0.1315 -0.0474 0.2914 0.052 Uiso 1 1 calc R A .
C16 C 0.0302(4) 0.0686(5) 0.2448(3) 0.0314(14) Uani 1 1 d . A .
H6 H 0.0638 0.1424 0.2576 0.038 Uiso 1 1 calc R . .
C17 C -0.0583(3) 0.0761(5) 0.2063(3) 0.0241(12) Uani 1 1 d . . .
C18 C -0.3399(3) 0.0127(5) -0.0272(2) 0.0263(12) Uani 1 1 d . A .
C19 C -0.3556(4) 0.1304(5) -0.0536(3) 0.0317(14) Uani 1 1 d . . .
C20 C -0.3711(4) 0.1445(6) -0.1181(3) 0.0414(16) Uani 1 1 d . A .
H4 H -0.3828 0.2245 -0.1365 0.050 Uiso 1 1 calc R . .
C21 C -0.3699(4) 0.0430(7) -0.1561(3) 0.0471(17) Uani 1 1 d . . .
H24 H -0.3799 0.0543 -0.2000 0.056 Uiso 1 1 calc R A .
C22 C -0.3542(4) -0.0736(6) -0.1301(3) 0.0420(16) Uani 1 1 d . A .
H27 H -0.3549 -0.1427 -0.1564 0.050 Uiso 1 1 calc R . .
C23 C -0.3372(4) -0.0908(6) -0.0649(3) 0.0340(14) Uani 1 1 d . . .
C24 C -0.1037(5) -0.3113(5) 0.1239(3) 0.0519(19) Uani 1 1 d . . .
H12A H -0.1147 -0.2425 0.0938 0.078 Uiso 1 1 calc R A .
H12B H -0.1450 -0.3790 0.1051 0.078 Uiso 1 1 calc R . .
H12C H -0.0420 -0.3402 0.1337 0.078 Uiso 1 1 calc R . .
C25 C -0.1181(4) -0.2682(4) 0.1844(3) 0.0339(15) Uani 1 1 d . A .
H3A H -0.1833 -0.2512 0.1742 0.041 Uiso 1 1 calc R . .
C26 C -0.0924(6) -0.3727(6) 0.2331(4) 0.079(3) Uani 1 1 d . . .
H4AA H -0.0330 -0.4040 0.2366 0.119 Uiso 1 1 calc R A .
H4AB H -0.1363 -0.4396 0.2195 0.119 Uiso 1 1 calc R . .
H4AC H -0.0914 -0.3413 0.2744 0.119 Uiso 1 1 calc R . .
C27 C -0.0437(4) 0.2814(5) 0.1564(3) 0.0442(17) Uani 1 1 d . . .
H32A H 0.0159 0.2942 0.1878 0.066 Uiso 1 1 calc R A .
H32B H -0.0729 0.3616 0.1436 0.066 Uiso 1 1 calc R . .
H32C H -0.0380 0.2391 0.1193 0.066 Uiso 1 1 calc R . .
C28 C -0.1001(4) 0.2023(5) 0.1856(3) 0.0298(13) Uani 1 1 d . A .
H5 H -0.1602 0.1896 0.1528 0.036 Uiso 1 1 calc R . .
C29 C -0.1135(5) 0.2696(5) 0.2427(4) 0.0496(19) Uani 1 1 d . . .
H41A H -0.1501 0.2183 0.2605 0.074 Uiso 1 1 calc R A .
H41B H -0.1436 0.3487 0.2286 0.074 Uiso 1 1 calc R . .
H41C H -0.0551 0.2845 0.2751 0.074 Uiso 1 1 calc R . .
C30 C -0.4069(5) -0.2976(7) -0.0590(4) 0.061(2) Uani 1 1 d . . .
H11A H -0.4531 -0.2555 -0.0466 0.091 Uiso 1 1 calc R A .
H11B H -0.3953 -0.3793 -0.0391 0.091 Uiso 1 1 calc R . .
H11C H -0.4274 -0.3069 -0.1052 0.091 Uiso 1 1 calc R . .
C31 C -0.3202(4) -0.2206(5) -0.0374(3) 0.0386(15) Uani 1 1 d . A .
H1A H -0.3001 -0.2135 0.0098 0.046 Uiso 1 1 calc R . .
C32 C -0.2473(5) -0.2879(6) -0.0551(4) 0.0539(19) Uani 1 1 d . . .
H2AA H -0.2663 -0.2980 -0.1012 0.081 Uiso 1 1 calc R A .
H2AB H -0.2369 -0.3694 -0.0348 0.081 Uiso 1 1 calc R . .
H2AC H -0.1919 -0.2397 -0.0406 0.081 Uiso 1 1 calc R . .
C33 C -0.4301(5) 0.3315(7) -0.0423(4) 0.068(2) Uani 1 1 d . . .
H0AA H -0.4276 0.3638 -0.0825 0.102 Uiso 1 1 calc R A .
H0AB H -0.4264 0.4002 -0.0130 0.102 Uiso 1 1 calc R . .
H0AC H -0.4866 0.2872 -0.0498 0.102 Uiso 1 1 calc R . .
C34 C -0.3524(5) 0.2438(5) -0.0136(4) 0.0451(18) Uani 1 1 d . A .
H15 H -0.3547 0.2158 0.0283 0.054 Uiso 1 1 calc R . .
C35 C -0.2630(5) 0.3124(6) -0.0019(4) 0.065(2) Uani 1 1 d . . .
H26A H -0.2134 0.2536 0.0130 0.098 Uiso 1 1 calc R A .
H26B H -0.2563 0.3766 0.0302 0.098 Uiso 1 1 calc R . .
H26C H -0.2625 0.3505 -0.0415 0.098 Uiso 1 1 calc R . .
C36 C 0.1820(5) -0.2619(6) 0.1721(4) 0.062(2) Uani 1 1 d . . .
H39A H 0.1234 -0.2238 0.1676 0.075 Uiso 1 1 calc R . .
H39B H 0.2053 -0.2226 0.1409 0.075 Uiso 1 1 calc R . .
C37 C -0.1024(5) -0.0319(5) 0.3593(4) 0.0510(18) Uani 1 1 d . . .
H31A H -0.0440 -0.0366 0.3939 0.061 Uiso 1 1 calc R . .
H31B H -0.0911 -0.0085 0.3199 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'
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'
Cl Cl 0.1484 0.1585 '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
C5 W1 C5 179.998(1) 3 .
C5 W1 C2 90.6(8) 3 .
C5 W1 C2 89.4(8) . .
C5 W1 C2 89.4(8) 3 3
C5 W1 C2 90.6(8) . 3
C2 W1 C2 179.998(1) . 3
C5 W1 C1 89.1(7) 3 .
C5 W1 C1 90.9(7) . .
C2 W1 C1 90.5(2) . .
C2 W1 C1 89.5(2) 3 .
C5 W1 C1 90.9(7) 3 3
C5 W1 C1 89.1(7) . 3
C2 W1 C1 89.5(2) . 3
C2 W1 C1 90.5(2) 3 3
C1 W1 C1 180.0 . 3
C5 W1 N2 3.5(13) 3 3
C5 W1 N2 176.5(13) . 3
C2 W1 N2 87.2(5) . 3
C2 W1 N2 92.8(5) 3 3
C1 W1 N2 88.5(4) . 3
C1 W1 N2 91.5(4) 3 3
C5 W1 N2 176.5(13) 3 .
C5 W1 N2 3.5(13) . .
C2 W1 N2 92.8(5) . .
C2 W1 N2 87.2(5) 3 .
C1 W1 N2 91.5(4) . .
C1 W1 N2 88.5(4) 3 .
N2 W1 N2 180.0 3 .
C1 N1 C6 175.5(5) . .
C3 N2 W1 173.2(17) . .
N1 C1 W1 179.7(5) . .
O1 C2 W1 179.3(5) . .
N2 C3 C4 178(2) . .
C3 C4 H3B 109.5 . .
C3 C4 H3C 109.5 . .
H3B C4 H3C 109.5 . .
C3 C4 H3D 109.5 . .
H3B C4 H3D 109.5 . .
H3C C4 H3D 109.5 . .
O2 C5 W1 179.0(16) . .
N1 C6 C7 118.1(4) . .
N1 C6 C11 118.0(4) . .
C7 C6 C11 123.9(4) . .
C6 C7 C8 116.7(5) . .
C6 C7 C12 120.6(4) . .
C8 C7 C12 122.6(5) . .
C9 C8 C7 121.6(5) . .
C9 C8 H13 119.2 . .
C7 C8 H13 119.2 . .
C8 C9 C10 120.0(4) . .
C8 C9 H46 120.0 . .
C10 C9 H46 120.0 . .
C9 C10 C11 120.9(5) . .
C9 C10 H21 119.5 . .
C11 C10 H21 119.5 . .
C6 C11 C10 116.8(5) . .
C6 C11 C18 120.0(4) . .
C10 C11 C18 123.1(4) . .
C13 C12 C17 120.0(5) . .
C13 C12 C7 120.3(4) . .
C17 C12 C7 119.8(4) . .
C14 C13 C12 118.7(5) . .
C14 C13 C25 120.4(5) . .
C12 C13 C25 120.9(5) . .
C15 C14 C13 121.7(5) . .
C15 C14 H29 119.2 . .
C13 C14 H29 119.2 . .
C16 C15 C14 119.2(5) . .
C16 C15 H49 120.4 . .
C14 C15 H49 120.4 . .
C15 C16 C17 121.3(5) . .
C15 C16 H6 119.3 . .
C17 C16 H6 119.3 . .
C16 C17 C12 119.1(5) . .
C16 C17 C28 119.4(5) . .
C12 C17 C28 121.5(5) . .
C19 C18 C23 120.6(5) . .
C19 C18 C11 120.6(5) . .
C23 C18 C11 118.7(5) . .
C20 C19 C18 119.1(6) . .
C20 C19 C34 119.0(5) . .
C18 C19 C34 121.8(5) . .
C19 C20 C21 120.9(6) . .
C19 C20 H4 119.5 . .
C21 C20 H4 119.5 . .
C22 C21 C20 120.0(6) . .
C22 C21 H24 120.0 . .
C20 C21 H24 120.0 . .
C21 C22 C23 120.4(6) . .
C21 C22 H27 119.8 . .
C23 C22 H27 119.8 . .
C22 C23 C18 118.8(5) . .
C22 C23 C31 119.3(6) . .
C18 C23 C31 121.8(5) . .
C25 C24 H12A 109.5 . .
C25 C24 H12B 109.5 . .
H12A C24 H12B 109.5 . .
C25 C24 H12C 109.5 . .
H12A C24 H12C 109.5 . .
H12B C24 H12C 109.5 . .
C24 C25 C13 110.5(5) . .
C24 C25 C26 109.0(5) . .
C13 C25 C26 113.5(6) . .
C24 C25 H3A 107.9 . .
C13 C25 H3A 107.9 . .
C26 C25 H3A 107.9 . .
C25 C26 H4AA 109.5 . .
C25 C26 H4AB 109.5 . .
H4AA C26 H4AB 109.5 . .
C25 C26 H4AC 109.5 . .
H4AA C26 H4AC 109.5 . .
H4AB C26 H4AC 109.5 . .
C28 C27 H32A 109.5 . .
C28 C27 H32B 109.5 . .
H32A C27 H32B 109.5 . .
C28 C27 H32C 109.5 . .
H32A C27 H32C 109.5 . .
H32B C27 H32C 109.5 . .
C17 C28 C27 112.0(4) . .
C17 C28 C29 109.7(5) . .
C27 C28 C29 110.5(5) . .
C17 C28 H5 108.2 . .
C27 C28 H5 108.2 . .
C29 C28 H5 108.2 . .
C28 C29 H41A 109.5 . .
C28 C29 H41B 109.5 . .
H41A C29 H41B 109.5 . .
C28 C29 H41C 109.5 . .
H41A C29 H41C 109.5 . .
H41B C29 H41C 109.5 . .
C31 C30 H11A 109.5 . .
C31 C30 H11B 109.5 . .
H11A C30 H11B 109.5 . .
C31 C30 H11C 109.5 . .
H11A C30 H11C 109.5 . .
H11B C30 H11C 109.5 . .
C23 C31 C32 112.5(5) . .
C23 C31 C30 110.7(5) . .
C32 C31 C30 109.5(5) . .
C23 C31 H1A 108.0 . .
C32 C31 H1A 108.0 . .
C30 C31 H1A 108.0 . .
C31 C32 H2AA 109.5 . .
C31 C32 H2AB 109.5 . .
H2AA C32 H2AB 109.5 . .
C31 C32 H2AC 109.5 . .
H2AA C32 H2AC 109.5 . .
H2AB C32 H2AC 109.5 . .
C34 C33 H0AA 109.5 . .
C34 C33 H0AB 109.5 . .
H0AA C33 H0AB 109.5 . .
C34 C33 H0AC 109.5 . .
H0AA C33 H0AC 109.5 . .
H0AB C33 H0AC 109.5 . .
C19 C34 C33 113.4(6) . .
C19 C34 C35 109.8(5) . .
C33 C34 C35 110.0(5) . .
C19 C34 H15 107.8 . .
C33 C34 H15 107.8 . .
C35 C34 H15 107.8 . .
C34 C35 H26A 109.5 . .
C34 C35 H26B 109.5 . .
H26A C35 H26B 109.5 . .
C34 C35 H26C 109.5 . .
H26A C35 H26C 109.5 . .
H26B C35 H26C 109.5 . .
Cl1 C36 Cl2 110.6(4) . .
Cl1 C36 H39A 109.5 . .
Cl2 C36 H39A 109.5 . .
Cl1 C36 H39B 109.5 . .
Cl2 C36 H39B 109.5 . .
H39A C36 H39B 108.1 . .
Cl4 C37 Cl3 111.8(4) . .
Cl4 C37 H31A 109.3 . .
Cl3 C37 H31A 109.3 . .
Cl4 C37 H31B 109.3 . .
Cl3 C37 H31B 109.3 . .
H31A C37 H31B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C5 1.911(10) 3
W1 C5 1.911(10) .
W1 C2 2.028(6) .
W1 C2 2.029(6) 3
W1 C1 2.067(4) .
W1 C1 2.067(4) 3
W1 N2 2.262(10) 3
W1 N2 2.262(10) .
N1 C1 1.174(5) .
N1 C6 1.390(5) .
N2 C3 1.162(15) .
O1 C2 1.157(7) .
O2 C5 1.184(16) .
Cl1 C36 1.753(7) .
Cl2 C36 1.760(8) .
Cl3 C37 1.755(6) .
Cl4 C37 1.747(6) .
C3 C4 1.448(16) .
C4 H3B 0.9800 .
C4 H3C 0.9800 .
C4 H3D 0.9800 .
C6 C7 1.396(7) .
C6 C11 1.398(7) .
C7 C8 1.399(6) .
C7 C12 1.498(7) .
C8 C9 1.382(7) .
C8 H13 0.9500 .
C9 C10 1.393(7) .
C9 H46 0.9500 .
C10 C11 1.406(6) .
C10 H21 0.9500 .
C11 C18 1.504(7) .
C12 C13 1.402(7) .
C12 C17 1.406(7) .
C13 C14 1.386(8) .
C13 C25 1.527(8) .
C14 C15 1.379(8) .
C14 H29 0.9500 .
C15 C16 1.379(8) .
C15 H49 0.9500 .
C16 C17 1.383(7) .
C16 H6 0.9500 .
C17 C28 1.521(7) .
C18 C19 1.391(7) .
C18 C23 1.412(8) .
C19 C20 1.390(8) .
C19 C34 1.510(8) .
C20 C21 1.396(9) .
C20 H4 0.9500 .
C21 C22 1.377(9) .
C21 H24 0.9500 .
C22 C23 1.406(8) .
C22 H27 0.9500 .
C23 C31 1.521(8) .
C24 C25 1.521(9) .
C24 H12A 0.9800 .
C24 H12B 0.9800 .
C24 H12C 0.9800 .
C25 C26 1.529(8) .
C25 H3A 1.0000 .
C26 H4AA 0.9800 .
C26 H4AB 0.9800 .
C26 H4AC 0.9800 .
C27 C28 1.535(7) .
C27 H32A 0.9800 .
C27 H32B 0.9800 .
C27 H32C 0.9800 .
C28 C29 1.547(8) .
C28 H5 1.0000 .
C29 H41A 0.9800 .
C29 H41B 0.9800 .
C29 H41C 0.9800 .
C30 C31 1.541(8) .
C30 H11A 0.9800 .
C30 H11B 0.9800 .
C30 H11C 0.9800 .
C31 C32 1.528(9) .
C31 H1A 1.0000 .
C32 H2AA 0.9800 .
C32 H2AB 0.9800 .
C32 H2AC 0.9800 .
C33 C34 1.518(9) .
C33 H0AA 0.9800 .
C33 H0AB 0.9800 .
C33 H0AC 0.9800 .
C34 C35 1.544(9) .
C34 H15 1.0000 .
C35 H26A 0.9800 .
C35 H26B 0.9800 .
C35 H26C 0.9800 .
C36 H39A 0.9900 .
C36 H39B 0.9900 .
C37 H31A 0.9900 .
C37 H31B 0.9900 .
