#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/88/4078816.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_4078816
loop_
_publ_author_name
'Dai, Qi Xiu'
'Seino, Hidetake'
'Mizobe, Yasushi'
_publ_section_title
;
 Tungsten(II) Alkylimido Complexes from Insertion of Nitriles into
 Tungsten Hydride: Alkylideneamido Intermediate Stage and Nitrene Group
 Transfer to Isocyanide
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              4933
_journal_paper_doi               10.1021/om3004338
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C57.50 H54 Cl N P4 W '
_chemical_formula_sum            'C57.5 H54 Cl N P4 W'
_chemical_formula_weight         1102.26
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.2165(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.3227(5)
_cell_length_b                   17.3114(10)
_cell_length_c                   24.5617(11)
_cell_measurement_reflns_used    15246
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.0
_cell_volume                     4794.4(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38712
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2228.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.16
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     801
_refine_ls_number_reflns         11411
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.0025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.8400σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                9277
_reflns_number_total             11411
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om3004338_si_002.cif
_cod_data_source_block           '__[W(NCH2CH2C6H4Cl-p)(P4)]_0.5toluene'
_cod_original_formula_sum        'C57.50 H54 Cl N P4 W '
_cod_database_code               4078816
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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
W(1) W 0.457860(10) 0.564470(10) 0.2333 0.01301(2) Uani 1.00 1 d .
Cl(1) Cl 0.03663(8) 0.45111(6) 0.44270(4) 0.0373(2) Uani 1.00 1 d .
P(1) P 0.50774(7) 0.65626(4) 0.30657(3) 0.01661(18) Uani 1.00 1 d .
P(2) P 0.50703(7) 0.67675(4) 0.18500(3) 0.01626(18) Uani 1.00 1 d .
P(3) P 0.59910(7) 0.51918(4) 0.17418(3) 0.01604(18) Uani 1.00 1 d .
P(4) P 0.57023(7) 0.46351(4) 0.28515(3) 0.01590(18) Uani 1.00 1 d .
N(1) N 0.3056(2) 0.54376(14) 0.21339(10) 0.0182(6) Uani 1.00 1 d .
C(1) C 0.5075(3) 0.75865(18) 0.28077(13) 0.0205(8) Uani 1.00 1 d .
C(2) C 0.5531(3) 0.76469(18) 0.22503(13) 0.0194(7) Uani 1.00 1 d .
C(3) C 0.6285(2) 0.66818(17) 0.14051(12) 0.0179(7) Uani 1.00 1 d .
C(4) C 0.6797(2) 0.72944(19) 0.11427(13) 0.0231(8) Uani 1.00 1 d .
C(5) C 0.7793(3) 0.7173(2) 0.08602(13) 0.0264(8) Uani 1.00 1 d .
C(6) C 0.8261(3) 0.6436(2) 0.08298(14) 0.0284(9) Uani 1.00 1 d .
C(7) C 0.7742(3) 0.5817(2) 0.10775(13) 0.0249(8) Uani 1.00 1 d .
C(8) C 0.6762(2) 0.59427(18) 0.13733(12) 0.0189(7) Uani 1.00 1 d .
C(9) C 0.7214(2) 0.45535(19) 0.20494(13) 0.0199(8) Uani 1.00 1 d .
C(10) C 0.7250(2) 0.4606(2) 0.26706(13) 0.0208(8) Uani 1.00 1 d .
C(11) C 0.6441(2) 0.65574(17) 0.35394(12) 0.0191(7) Uani 1.00 1 d .
C(12) C 0.7506(3) 0.6844(2) 0.33672(14) 0.0281(9) Uani 1.00 1 d .
C(13) C 0.8545(3) 0.6841(2) 0.37133(15) 0.0346(10) Uani 1.00 1 d .
C(14) C 0.8560(3) 0.6527(2) 0.42321(14) 0.0276(9) Uani 1.00 1 d .
C(15) C 0.7532(3) 0.6229(2) 0.44032(14) 0.0267(9) Uani 1.00 1 d .
C(16) C 0.6484(3) 0.62482(19) 0.40656(13) 0.0242(8) Uani 1.00 1 d .
C(17) C 0.3970(2) 0.67039(18) 0.35724(12) 0.0195(7) Uani 1.00 1 d .
C(18) C 0.4097(3) 0.7318(2) 0.39447(14) 0.0270(9) Uani 1.00 1 d .
C(19) C 0.3245(3) 0.7467(2) 0.43005(14) 0.0288(9) Uani 1.00 1 d .
C(20) C 0.2267(3) 0.6989(2) 0.43042(14) 0.0276(9) Uani 1.00 1 d .
C(21) C 0.2129(2) 0.6374(2) 0.39450(13) 0.0250(8) Uani 1.00 1 d .
C(22) C 0.2978(2) 0.62337(19) 0.35773(13) 0.0205(7) Uani 1.00 1 d .
C(23) C 0.3805(2) 0.71077(17) 0.13819(12) 0.0198(7) Uani 1.00 1 d .
C(24) C 0.3826(3) 0.7206(2) 0.08228(14) 0.0279(9) Uani 1.00 1 d .
C(25) C 0.2801(3) 0.7408(2) 0.04941(15) 0.0332(10) Uani 1.00 1 d .
C(26) C 0.1750(3) 0.7519(2) 0.07183(16) 0.0326(10) Uani 1.00 1 d .
C(27) C 0.1704(3) 0.7426(2) 0.12757(16) 0.0310(9) Uani 1.00 1 d .
C(28) C 0.2718(2) 0.72147(19) 0.16050(14) 0.0244(8) Uani 1.00 1 d .
C(29) C 0.5362(2) 0.46242(17) 0.11449(12) 0.0174(7) Uani 1.00 1 d .
C(30) C 0.4235(6) 0.4799(4) 0.0916(2) 0.0195(14) Uiso 0.50 1 d P
C(31) C 0.3750(6) 0.4414(4) 0.0444(3) 0.0257(16) Uiso 0.50 1 d P
C(32) C 0.4329(3) 0.3859(2) 0.02188(15) 0.0363(10) Uani 1.00 1 d .
C(33) C 0.5534(7) 0.3644(5) 0.0448(3) 0.041(2) Uiso 0.50 1 d P
C(34) C 0.6038(7) 0.4048(4) 0.0911(3) 0.0351(19) Uiso 0.50 1 d P
C(35) C 0.5843(2) 0.44901(16) 0.35943(12) 0.0170(7) Uani 1.00 1 d .
C(36) C 0.4798(2) 0.44697(18) 0.38520(13) 0.0227(8) Uani 1.00 1 d .
C(37) C 0.4823(3) 0.4327(2) 0.44105(13) 0.0260(8) Uani 1.00 1 d .
C(38) C 0.5891(3) 0.42140(19) 0.47191(13) 0.0269(9) Uani 1.00 1 d .
C(39) C 0.6944(3) 0.42485(19) 0.44696(13) 0.0253(8) Uani 1.00 1 d .
C(40) C 0.6919(2) 0.43789(18) 0.39121(13) 0.0213(7) Uani 1.00 1 d .
C(41) C 0.5211(2) 0.36493(17) 0.26424(12) 0.0176(7) Uani 1.00 1 d .
C(42) C 0.4265(2) 0.35345(18) 0.22474(12) 0.0190(7) Uani 1.00 1 d .
C(43) C 0.3897(2) 0.27914(19) 0.20934(13) 0.0229(8) Uani 1.00 1 d .
C(44) C 0.4493(3) 0.21544(19) 0.23245(14) 0.0250(8) Uani 1.00 1 d .
C(45) C 0.5450(3) 0.22623(19) 0.27109(14) 0.0257(8) Uani 1.00 1 d .
C(46) C 0.5805(2) 0.29999(19) 0.28730(13) 0.0218(8) Uani 1.00 1 d .
C(47) C 0.1864(2) 0.5374(2) 0.18828(14) 0.0257(8) Uani 1.00 1 d .
C(48) C 0.1248(3) 0.4624(2) 0.20412(14) 0.0272(9) Uani 1.00 1 d .
C(49) C 0.1051(2) 0.45919(19) 0.26418(13) 0.0234(8) Uani 1.00 1 d .
C(50) C 0.0144(2) 0.50250(19) 0.28362(14) 0.0243(8) Uani 1.00 1 d .
C(51) C -0.0072(2) 0.5006(2) 0.33859(14) 0.0261(8) Uani 1.00 1 d .
C(52) C 0.0638(2) 0.45414(19) 0.37393(13) 0.0245(8) Uani 1.00 1 d .
C(53) C 0.1551(3) 0.4116(2) 0.35611(15) 0.0259(8) Uani 1.00 1 d .
C(54) C 0.1751(2) 0.41439(19) 0.30103(14) 0.0247(8) Uani 1.00 1 d .
C(55) C 0.0379(9) 0.5358(6) -0.0178(4) 0.047(3) Uani 0.50 1 d P
C(56) C -0.0491(17) 0.5114(14) -0.0493(6) 0.061(6) Uani 0.50 1 d P
C(57) C -0.1120(9) 0.4419(6) -0.0255(4) 0.055(3) Uani 0.50 1 d P
C(58) C -0.0721(15) 0.4131(11) 0.0267(5) 0.062(5) Uani 0.50 1 d P
C(59) C 0.0211(16) 0.4399(7) 0.0564(6) 0.087(5) Uani 0.50 1 d P
C(60) C 0.0769(18) 0.5068(13) 0.0322(5) 0.052(4) Uani 0.50 1 d P
C(61) C 0.1020(18) 0.6080(8) -0.0404(8) 0.131(8) Uani 0.50 1 d P
C(62) C 0.4452(7) 0.4997(4) 0.0804(3) 0.0299(18) Uiso 0.50 1 d P
C(63) C 0.3931(7) 0.4623(4) 0.0332(3) 0.0309(19) Uiso 0.50 1 d P
C(64) C 0.5116(6) 0.3486(4) 0.0552(3) 0.0265(15) Uiso 0.50 1 d P
C(65) C 0.5694(6) 0.3875(4) 0.1005(2) 0.0223(15) Uiso 0.50 1 d P
H(1) H 0.552(2) 0.7926(17) 0.3055(12) 0.016(8) Uiso 1.00 1 c .
H(2) H 0.430(3) 0.7694(19) 0.2804(14) 0.030(9) Uiso 1.00 1 c .
H(3) H 0.638(2) 0.7637(17) 0.2291(12) 0.021(8) Uiso 1.00 1 c .
H(4) H 0.528(2) 0.813(2) 0.2062(13) 0.032(9) Uiso 1.00 1 c .
H(5) H 0.648(2) 0.7809(19) 0.1148(13) 0.027(9) Uiso 1.00 1 c .
H(6) H 0.811(2) 0.7590(18) 0.0711(12) 0.018(8) Uiso 1.00 1 c .
H(7) H 0.892(2) 0.6362(17) 0.0646(12) 0.020(8) Uiso 1.00 1 c .
H(8) H 0.807(2) 0.532(2) 0.1060(14) 0.032(10) Uiso 1.00 1 c .
H(9) H 0.802(2) 0.4714(17) 0.1921(12) 0.022(8) Uiso 1.00 1 c .
H(10) H 0.707(2) 0.4035(19) 0.1934(13) 0.024(8) Uiso 1.00 1 c .
H(11) H 0.762(2) 0.5073(18) 0.2827(13) 0.022(8) Uiso 1.00 1 c .
H(12) H 0.772(2) 0.4166(18) 0.2827(12) 0.022(8) Uiso 1.00 1 c .
H(13) H 0.753(3) 0.706(2) 0.3014(14) 0.034(10) Uiso 1.00 1 c .
H(14) H 0.922(3) 0.703(2) 0.3572(18) 0.070(14) Uiso 1.00 1 c .
H(15) H 0.927(3) 0.6525(19) 0.4461(14) 0.031(9) Uiso 1.00 1 c .
H(16) H 0.750(3) 0.602(2) 0.4715(15) 0.039(11) Uiso 1.00 1 c .
H(17) H 0.575(3) 0.604(2) 0.4189(14) 0.040(10) Uiso 1.00 1 c .
H(18) H 0.479(2) 0.7609(19) 0.3965(13) 0.027(9) Uiso 1.00 1 c .
H(19) H 0.332(3) 0.788(2) 0.4519(14) 0.036(10) Uiso 1.00 1 c .
H(20) H 0.166(3) 0.7079(19) 0.4539(14) 0.032(9) Uiso 1.00 1 c .
H(21) H 0.141(3) 0.603(2) 0.3942(13) 0.033(9) Uiso 1.00 1 c .
H(22) H 0.290(2) 0.5832(18) 0.3311(13) 0.021(8) Uiso 1.00 1 c .
H(23) H 0.452(3) 0.717(2) 0.0668(14) 0.038(10) Uiso 1.00 1 c .
H(24) H 0.282(2) 0.7445(19) 0.0123(14) 0.031(9) Uiso 1.00 1 c .
H(25) H 0.111(3) 0.765(2) 0.0520(14) 0.031(10) Uiso 1.00 1 c .
H(26) H 0.103(3) 0.752(2) 0.1448(15) 0.041(11) Uiso 1.00 1 c .
H(27) H 0.271(3) 0.710(2) 0.1983(15) 0.037(10) Uiso 1.00 1 c .
H(28) H -0.0714 0.5324 -0.0844 0.071 Uiso 0.50 1 c R
H(29) H -0.1804 0.4208 -0.0453 0.065 Uiso 0.50 1 c R
H(30) H 0.401(3) 0.359(2) -0.0086(16) 0.047(11) Uiso 1.00 1 c .
H(31) H -0.1115 0.3693 0.0397 0.074 Uiso 0.50 1 c R
H(32) H 0.0489 0.4199 0.0912 0.105 Uiso 0.50 1 c R
H(33) H 0.407(2) 0.4558(17) 0.3610(12) 0.019(8) Uiso 1.00 1 c .
H(34) H 0.412(2) 0.4304(18) 0.4570(13) 0.027(9) Uiso 1.00 1 c .
H(35) H 0.590(2) 0.4132(19) 0.5091(14) 0.029(9) Uiso 1.00 1 c .
H(36) H 0.772(3) 0.4188(18) 0.4672(13) 0.029(9) Uiso 1.00 1 c .
H(37) H 0.769(2) 0.4402(18) 0.3773(13) 0.025(9) Uiso 1.00 1 c .
H(38) H 0.384(2) 0.3989(17) 0.2087(12) 0.014(7) Uiso 1.00 1 c .
H(39) H 0.325(2) 0.2734(16) 0.1818(12) 0.013(7) Uiso 1.00 1 c .
H(40) H 0.426(3) 0.168(2) 0.2228(14) 0.034(10) Uiso 1.00 1 c .
H(41) H 0.587(2) 0.1825(19) 0.2850(13) 0.029(9) Uiso 1.00 1 c .
H(42) H 0.645(2) 0.3049(17) 0.3143(12) 0.021(8) Uiso 1.00 1 c .
H(43) H 0.187(3) 0.534(2) 0.1451(17) 0.055(12) Uiso 1.00 1 c .
H(44) H 0.137(3) 0.587(2) 0.2014(14) 0.036(10) Uiso 1.00 1 c .
H(45) H 0.170(2) 0.4166(19) 0.1943(13) 0.026(9) Uiso 1.00 1 c .
H(46) H 0.047(3) 0.4572(19) 0.1810(14) 0.033(9) Uiso 1.00 1 c .
H(47) H -0.034(3) 0.534(2) 0.2565(15) 0.043(11) Uiso 1.00 1 c .
H(48) H -0.073(2) 0.5330(17) 0.3517(12) 0.016(7) Uiso 1.00 1 c .
H(49) H 0.202(3) 0.381(2) 0.3795(16) 0.056(13) Uiso 1.00 1 c .
H(50) H 0.233(2) 0.3832(17) 0.2904(12) 0.016(8) Uiso 1.00 1 c .
H(51) H 0.1437 0.5299 0.0520 0.062 Uiso 0.50 1 c R
H(52) H 0.1643 0.5898 -0.0604 0.150 Uiso 0.50 1 c R
H(53) H 0.1337 0.6407 -0.0116 0.150 Uiso 0.50 1 c R
H(54) H 0.0467 0.6363 -0.0641 0.150 Uiso 0.50 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.849 6.872
;
International Tables for Crystallography
(1992, 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_publ_flag
P(1) W(1) P(2) 77.58(2) yes
P(1) W(1) P(3) 122.82(2) yes
P(1) W(1) P(4) 90.40(2) yes
P(1) W(1) N(1) 119.23(8) yes
P(2) W(1) P(3) 76.35(2) yes
P(2) W(1) P(4) 135.31(2) yes
P(2) W(1) N(1) 107.01(8) yes
P(3) W(1) P(4) 74.75(2) yes
P(3) W(1) N(1) 116.79(8) yes
P(4) W(1) N(1) 116.25(8) yes
W(1) P(1) C(1) 111.94(10) yes
W(1) P(1) C(11) 126.05(9) yes
W(1) P(1) C(17) 117.13(9) yes
C(1) P(1) C(11) 101.09(13) yes
C(1) P(1) C(17) 96.94(14) yes
C(11) P(1) C(17) 98.90(13) yes
W(1) P(2) C(2) 118.28(10) yes
W(1) P(2) C(3) 116.99(9) yes
W(1) P(2) C(23) 111.61(10) yes
C(2) P(2) C(3) 101.02(14) yes
C(2) P(2) C(23) 103.41(13) yes
C(3) P(2) C(23) 103.61(13) yes
W(1) P(3) C(8) 116.06(10) yes
W(1) P(3) C(9) 117.33(10) yes
W(1) P(3) C(29) 115.14(10) yes
C(8) P(3) C(9) 104.31(14) yes
C(8) P(3) C(29) 98.64(13) yes
C(9) P(3) C(29) 102.88(13) yes
W(1) P(4) C(10) 110.70(10) yes
W(1) P(4) C(35) 127.50(9) yes
W(1) P(4) C(41) 112.60(9) yes
C(10) P(4) C(35) 103.71(14) yes
C(10) P(4) C(41) 100.14(14) yes
C(35) P(4) C(41) 98.42(13) yes
W(1) N(1) C(47) 168.4(2) yes
P(1) C(1) C(2) 112.3(2) yes
P(2) C(2) C(1) 108.7(2) yes
P(2) C(3) C(4) 125.3(2) yes
P(2) C(3) C(8) 115.0(2) yes
C(4) C(3) C(8) 119.5(2) yes
C(3) C(4) C(5) 120.3(3) yes
C(4) C(5) C(6) 119.8(3) yes
C(5) C(6) C(7) 120.5(3) yes
C(6) C(7) C(8) 119.7(3) yes
P(3) C(8) C(3) 114.5(2) yes
P(3) C(8) C(7) 125.3(2) yes
C(3) C(8) C(7) 120.1(2) yes
P(3) C(9) C(10) 108.6(2) yes
P(4) C(10) C(9) 107.6(2) yes
P(1) C(11) C(12) 120.0(2) yes
P(1) C(11) C(16) 122.8(2) yes
C(12) C(11) C(16) 117.1(2) yes
C(11) C(12) C(13) 121.2(3) yes
C(12) C(13) C(14) 120.3(3) yes
C(13) C(14) C(15) 119.3(3) yes
C(14) C(15) C(16) 120.8(3) yes
C(11) C(16) C(15) 121.3(3) yes
P(1) C(17) C(18) 120.0(2) yes
P(1) C(17) C(22) 121.6(2) yes
C(18) C(17) C(22) 118.3(3) yes
C(17) C(18) C(19) 121.1(3) yes
C(18) C(19) C(20) 119.9(3) yes
C(19) C(20) C(21) 120.1(3) yes
C(20) C(21) C(22) 120.1(3) yes
C(17) C(22) C(21) 120.5(2) yes
P(2) C(23) C(24) 124.9(2) yes
P(2) C(23) C(28) 117.2(2) yes
C(24) C(23) C(28) 117.7(2) yes
C(23) C(24) C(25) 121.0(3) yes
C(24) C(25) C(26) 120.7(3) yes
C(25) C(26) C(27) 119.6(3) yes
C(26) C(27) C(28) 120.1(3) yes
C(23) C(28) C(27) 120.9(3) yes
P(3) C(29) C(30) 118.7(3) yes
P(3) C(29) C(34) 120.9(3) yes
P(3) C(29) C(62) 115.6(3) yes
P(3) C(29) C(65) 126.4(3) yes
C(30) C(29) C(34) 120.2(4) yes
C(30) C(29) C(62) 21.1(4) yes
C(30) C(29) C(65) 111.2(4) yes
C(34) C(29) C(62) 118.1(5) yes
C(34) C(29) C(65) 22.8(4) yes
C(62) C(29) C(65) 118.1(4) yes
C(29) C(30) C(31) 120.7(6) yes
C(29) C(30) C(62) 84.1(11) yes
C(29) C(30) C(63) 118.5(6) yes
C(31) C(30) C(62) 92.5(12) yes
C(31) C(30) C(63) 20.1(4) yes
C(62) C(30) C(63) 72.4(11) yes
C(30) C(31) C(32) 121.4(6) yes
C(30) C(31) C(62) 19.8(4) yes
C(30) C(31) C(63) 87.7(13) yes
C(32) C(31) C(62) 118.5(6) yes
C(32) C(31) C(63) 93.1(13) yes
C(62) C(31) C(63) 67.9(12) yes
C(31) C(32) C(33) 120.3(5) yes
C(31) C(32) C(63) 20.7(4) yes
C(31) C(32) C(64) 115.6(5) yes
C(33) C(32) C(63) 117.1(5) yes
C(33) C(32) C(64) 24.9(4) yes
C(63) C(32) C(64) 122.5(5) yes
C(32) C(33) C(34) 118.3(7) yes
C(32) C(33) C(64) 63.6(9) yes
C(32) C(33) C(65) 109.2(6) yes
C(34) C(33) C(64) 99.0(12) yes
C(34) C(33) C(65) 22.7(4) yes
C(64) C(33) C(65) 76.4(10) yes
C(29) C(34) C(33) 119.0(6) yes
C(29) C(34) C(64) 107.4(5) yes
C(29) C(34) C(65) 77.6(11) yes
C(33) C(34) C(64) 22.2(4) yes
C(33) C(34) C(65) 79.7(11) yes
C(64) C(34) C(65) 57.7(10) yes
P(4) C(35) C(36) 117.1(2) yes
P(4) C(35) C(40) 124.5(2) yes
C(36) C(35) C(40) 118.4(2) yes
C(35) C(36) C(37) 120.7(2) yes
C(36) C(37) C(38) 120.3(3) yes
C(37) C(38) C(39) 119.7(2) yes
C(38) C(39) C(40) 120.1(2) yes
C(35) C(40) C(39) 120.8(3) yes
P(4) C(41) C(42) 121.1(2) yes
P(4) C(41) C(46) 120.3(2) yes
C(42) C(41) C(46) 118.5(2) yes
C(41) C(42) C(43) 120.8(2) yes
C(42) C(43) C(44) 120.0(2) yes
C(43) C(44) C(45) 119.6(3) yes
C(44) C(45) C(46) 120.6(3) yes
C(41) C(46) C(45) 120.4(2) yes
N(1) C(47) C(48) 112.7(2) yes
C(47) C(48) C(49) 112.8(2) yes
C(48) C(49) C(50) 119.6(2) yes
C(48) C(49) C(54) 122.2(3) yes
C(50) C(49) C(54) 118.3(3) yes
C(49) C(50) C(51) 121.3(2) yes
C(50) C(51) C(52) 118.6(3) yes
Cl(1) C(52) C(51) 118.8(2) yes
Cl(1) C(52) C(53) 119.8(2) yes
C(51) C(52) C(53) 121.5(3) yes
C(52) C(53) C(54) 119.0(3) yes
C(49) C(54) C(53) 121.4(3) yes
C(56) C(55) C(60) 126.6(15) yes
C(56) C(55) C(61) 114.1(14) yes
C(60) C(55) C(61) 119.4(13) yes
C(55) C(56) C(57) 112.9(13) yes
C(56) C(57) C(58) 120.0(12) yes
C(57) C(58) C(59) 123.6(16) yes
C(58) C(59) C(60) 114.1(14) yes
C(55) C(60) C(59) 122.6(16) yes
C(29) C(62) C(30) 74.8(11) yes
C(29) C(62) C(31) 110.8(6) yes
C(29) C(62) C(63) 120.2(6) yes
C(30) C(62) C(31) 67.7(11) yes
C(30) C(62) C(63) 87.2(12) yes
C(31) C(62) C(63) 19.5(4) yes
C(30) C(63) C(31) 72.2(12) yes
C(30) C(63) C(32) 109.2(6) yes
C(30) C(63) C(62) 20.4(4) yes
C(31) C(63) C(32) 66.2(12) yes
C(31) C(63) C(62) 92.5(13) yes
C(32) C(63) C(62) 117.9(6) yes
C(32) C(64) C(33) 91.5(10) yes
C(32) C(64) C(34) 113.9(5) yes
C(32) C(64) C(65) 119.5(6) yes
C(33) C(64) C(34) 58.9(10) yes
C(33) C(64) C(65) 78.2(10) yes
C(34) C(64) C(65) 19.5(4) yes
C(29) C(65) C(33) 118.9(6) yes
C(29) C(65) C(34) 79.6(11) yes
C(29) C(65) C(64) 121.4(5) yes
C(33) C(65) C(34) 77.6(11) yes
C(33) C(65) C(64) 25.4(4) yes
C(34) C(65) C(64) 102.8(12) yes
P(1) C(1) H(1) 112.4(17) no
P(1) C(1) H(2) 100(2) no
C(2) C(1) H(1) 109.2(18) no
C(2) C(1) H(2) 113(2) no
H(1) C(1) H(2) 110(2) no
P(2) C(2) H(3) 105.7(18) no
P(2) C(2) H(4) 113.1(19) no
C(1) C(2) H(3) 109.0(18) no
C(1) C(2) H(4) 112(2) no
H(3) C(2) H(4) 108(2) no
C(3) C(4) H(5) 122(2) no
C(5) C(4) H(5) 118(2) no
C(4) C(5) H(6) 117(2) no
C(6) C(5) H(6) 123(2) no
C(5) C(6) H(7) 119.2(19) no
C(7) C(6) H(7) 120.3(19) no
C(6) C(7) H(8) 120(2) no
C(8) C(7) H(8) 120(2) no
P(3) C(9) H(9) 111.1(16) no
P(3) C(9) H(10) 109.4(18) no
C(10) C(9) H(9) 110.3(17) no
C(10) C(9) H(10) 110(2) no
H(9) C(9) H(10) 108(2) no
P(4) C(10) H(11) 105.2(19) no
P(4) C(10) H(12) 114.6(18) no
C(9) C(10) H(11) 114.6(19) no
C(9) C(10) H(12) 107.9(18) no
H(11) C(10) H(12) 107(2) no
C(11) C(12) H(13) 121(2) no
C(13) C(12) H(13) 118(2) no
C(12) C(13) H(14) 117(2) no
C(14) C(13) H(14) 123(2) no
C(13) C(14) H(15) 119(2) no
C(15) C(14) H(15) 121(2) no
C(14) C(15) H(16) 123(2) no
C(16) C(15) H(16) 117(2) no
C(11) C(16) H(17) 118(2) no
C(15) C(16) H(17) 121(2) no
C(17) C(18) H(18) 119(2) no
C(19) C(18) H(18) 120(2) no
C(18) C(19) H(19) 119(2) no
C(20) C(19) H(19) 121(2) no
C(19) C(20) H(20) 122(2) no
C(21) C(20) H(20) 118(2) no
C(20) C(21) H(21) 120(2) no
C(22) C(21) H(21) 119(2) no
C(17) C(22) H(22) 116.7(19) no
C(21) C(22) H(22) 122.7(19) no
C(23) C(24) H(23) 120(2) no
C(25) C(24) H(23) 119(2) no
C(24) C(25) H(24) 120(2) no
C(26) C(25) H(24) 120(2) no
C(25) C(26) H(25) 122(2) no
C(27) C(26) H(25) 119(2) no
C(26) C(27) H(26) 123(2) no
C(28) C(27) H(26) 117(2) no
C(23) C(28) H(27) 116(2) no
C(27) C(28) H(27) 123(2) no
C(31) C(32) H(30) 122(2) no
C(33) C(32) H(30) 117(2) no
C(63) C(32) H(30) 121(2) no
C(64) C(32) H(30) 116(2) no
C(35) C(36) H(33) 115.0(19) no
C(37) C(36) H(33) 124.3(19) no
C(36) C(37) H(34) 119(2) no
C(38) C(37) H(34) 121(2) no
C(37) C(38) H(35) 120(2) no
C(39) C(38) H(35) 121(2) no
C(38) C(39) H(36) 123(2) no
C(40) C(39) H(36) 117(2) no
C(35) C(40) H(37) 124.4(19) no
C(39) C(40) H(37) 114.8(18) no
C(41) C(42) H(38) 118.7(17) no
C(43) C(42) H(38) 120.5(16) no
C(42) C(43) H(39) 118.6(17) no
C(44) C(43) H(39) 121.3(17) no
C(43) C(44) H(40) 120(2) no
C(45) C(44) H(40) 120(2) no
C(44) C(45) H(41) 119(2) no
C(46) C(45) H(41) 121(2) no
C(41) C(46) H(42) 121.5(18) no
C(45) C(46) H(42) 118.0(18) no
N(1) C(47) H(43) 110(2) no
N(1) C(47) H(44) 107.6(18) no
C(48) C(47) H(43) 105(2) no
C(48) C(47) H(44) 109.2(19) no
H(43) C(47) H(44) 113(2) no
C(47) C(48) H(45) 110.8(19) no
C(47) C(48) H(46) 109(2) no
C(49) C(48) H(45) 109.5(19) no
C(49) C(48) H(46) 111(2) no
H(45) C(48) H(46) 104(2) no
C(49) C(50) H(47) 117(2) no
C(51) C(50) H(47) 122(2) no
C(50) C(51) H(48) 119.7(16) no
C(52) C(51) H(48) 121.7(16) no
C(52) C(53) H(49) 121(2) no
C(54) C(53) H(49) 120(2) no
C(49) C(54) H(50) 122.1(19) no
C(53) C(54) H(50) 116.4(19) no
C(55) C(56) H(28) 123.6 no
C(57) C(56) H(28) 123.4 no
C(56) C(57) H(29) 119.4 no
C(58) C(57) H(29) 120.5 no
C(57) C(58) H(31) 117.9 no
C(59) C(58) H(31) 118.3 no
C(58) C(59) H(32) 123.7 no
C(60) C(59) H(32) 122.1 no
C(55) C(60) H(51) 118.8 no
C(59) C(60) H(51) 118.5 no
C(55) C(61) H(52) 107.9 no
C(55) C(61) H(53) 111.4 no
C(55) C(61) H(54) 109.0 no
H(52) C(61) H(53) 109.5 no
H(52) C(61) H(54) 109.5 no
H(53) C(61) H(54) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
W(1) P(1) 2.4284(7) yes
W(1) P(2) 2.3698(7) yes
W(1) P(3) 2.3883(7) yes
W(1) P(4) 2.4495(7) yes
W(1) N(1) 1.785(2) yes
Cl(1) C(52) 1.745(3) yes
P(1) C(1) 1.882(3) yes
P(1) C(11) 1.847(2) yes
P(2) C(2) 1.861(3) yes
P(2) C(3) 1.839(3) yes
P(2) C(23) 1.850(3) yes
P(3) C(8) 1.848(3) yes
P(3) C(9) 1.876(3) yes
P(4) C(10) 1.847(3) yes
P(4) C(41) 1.853(3) yes
N(1) C(47) 1.436(4) yes
C(1) C(2) 1.510(4) yes
C(3) C(4) 1.394(4) yes
C(3) C(8) 1.394(4) yes
C(4) C(5) 1.392(4) yes
C(7) C(8) 1.397(4) yes
C(9) C(10) 1.525(4) yes
C(11) C(12) 1.404(4) yes
C(11) C(16) 1.396(4) yes
C(14) C(15) 1.374(5) yes
C(15) C(16) 1.385(4) yes
C(17) C(18) 1.401(4) yes
C(17) C(22) 1.388(4) yes
C(18) C(19) 1.384(5) yes
C(19) C(20) 1.382(5) yes
C(20) C(21) 1.382(4) yes
C(21) C(22) 1.399(4) yes
C(23) C(28) 1.404(4) yes
C(24) C(25) 1.397(5) yes
C(25) C(26) 1.370(5) yes
C(26) C(27) 1.384(5) yes
C(29) C(30) 1.380(7) yes
C(29) C(34) 1.412(9) yes
C(29) C(62) 1.423(8) yes
C(29) C(65) 1.402(7) yes
C(30) C(31) 1.405(10) yes
C(30) C(62) 0.515(11) yes
C(30) C(63) 1.475(10) yes
C(31) C(32) 1.313(8) yes
C(31) C(62) 1.517(10) yes
C(31) C(63) 0.508(11) yes
C(32) C(33) 1.476(9) yes
C(32) C(63) 1.433(9) yes
C(32) C(64) 1.323(8) yes
C(33) C(34) 1.409(11) yes
C(33) C(64) 0.621(11) yes
C(33) C(65) 1.420(11) yes
C(34) C(64) 1.626(10) yes
C(34) C(65) 0.557(11) yes
C(35) C(36) 1.392(4) yes
C(35) C(40) 1.399(4) yes
C(36) C(37) 1.392(4) yes
C(37) C(38) 1.381(4) yes
C(38) C(39) 1.390(5) yes
C(39) C(40) 1.386(4) yes
C(42) C(43) 1.394(4) yes
C(43) C(44) 1.387(4) yes
C(44) C(45) 1.386(4) yes
C(45) C(46) 1.386(4) yes
C(47) C(48) 1.540(5) yes
C(50) C(51) 1.394(4) yes
C(51) C(52) 1.385(4) yes
C(52) C(53) 1.373(4) yes
C(53) C(54) 1.393(5) yes
C(55) C(56) 1.27(2) yes
C(55) C(60) 1.364(18) yes
C(55) C(61) 1.57(2) yes
C(56) C(57) 1.54(2) yes
C(57) C(58) 1.410(17) yes
C(58) C(59) 1.31(2) yes
C(59) C(60) 1.47(2) yes
C(62) C(63) 1.407(11) yes
C(64) C(65) 1.410(9) yes
C(6) H(7) 0.92(3) no
C(13) H(14) 0.93(4) no
C(18) H(18) 0.93(3) no
C(19) H(19) 0.90(3) no
C(20) H(20) 0.95(3) no
C(21) H(21) 1.01(3) no
C(22) H(22) 0.95(3) no
C(24) H(23) 0.90(3) no
C(25) H(24) 0.92(3) no
C(26) H(25) 0.86(3) no
C(27) H(26) 0.92(3) no
C(32) H(30) 0.93(3) no
C(36) H(33) 0.98(2) no
C(37) H(34) 0.92(3) no
C(38) H(35) 0.92(3) no
C(39) H(36) 0.97(3) no
C(40) H(37) 0.97(3) no
C(42) H(38) 0.98(2) no
C(43) H(39) 0.96(2) no
C(44) H(40) 0.88(3) no
C(45) H(41) 0.94(3) no
C(46) H(42) 0.94(3) no
C(56) H(28) 0.950 no
C(57) H(29) 0.950 no
C(58) H(31) 0.950 no
C(59) H(32) 0.950 no
C(60) H(51) 0.950 no
C(61) H(52) 0.950 no
C(61) H(53) 0.950 no
C(61) H(54) 0.950 no
