#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/88/4078817.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_4078817
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         'C61 H59 N P4 W '
_chemical_formula_sum            'C61 H59 N P4 W'
_chemical_formula_weight         1113.89
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   17.067(3)
_cell_length_b                   17.728(3)
_cell_length_c                   33.616(5)
_cell_measurement_reflns_used    19842
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.0
_cell_volume                     10171(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.067
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            99289
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4528.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.40
_refine_diff_density_min         -2.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12115
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.6000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                7957
_reflns_number_total             12115
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om3004338_si_002.cif
_cod_data_source_block           '__[WH(NCHTol)(P4)]_toluene'
_cod_original_cell_volume        10170(3)
_cod_original_formula_sum        'C61 H59 N P4 W '
_cod_database_code               4078817
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+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 0.436820(10) 0.221780(10) 0.090780(10) 0.01477(4) Uani 1.00 1 d .
P(1) P 0.36684(7) 0.17784(7) 0.14949(4) 0.0180(2) Uani 1.00 1 d .
P(2) P 0.30911(7) 0.27198(7) 0.07909(3) 0.0156(2) Uani 1.00 1 d .
P(3) P 0.42256(7) 0.19829(7) 0.02183(4) 0.0157(2) Uani 1.00 1 d .
P(4) P 0.54393(7) 0.13244(7) 0.08064(4) 0.0165(2) Uani 1.00 1 d .
N(1) N 0.4960(2) 0.3097(2) 0.09491(11) 0.0174(9) Uani 1.00 1 d .
C(1) C 0.2604(2) 0.1770(2) 0.13888(14) 0.0205(11) Uani 1.00 1 d .
C(2) C 0.2373(2) 0.2508(2) 0.11896(14) 0.0211(11) Uani 1.00 1 d .
C(3) C 0.2673(2) 0.2282(2) 0.03389(13) 0.0161(10) Uani 1.00 1 d .
C(4) C 0.1872(2) 0.2288(2) 0.02426(14) 0.0201(11) Uani 1.00 1 d .
C(5) C 0.1609(2) 0.1944(2) -0.01065(16) 0.0240(12) Uani 1.00 1 d .
C(6) C 0.2134(2) 0.1585(2) -0.03596(15) 0.0219(12) Uani 1.00 1 d .
C(7) C 0.2932(2) 0.1581(2) -0.02663(14) 0.0203(12) Uani 1.00 1 d .
C(8) C 0.3195(2) 0.1925(2) 0.00810(13) 0.0155(10) Uani 1.00 1 d .
C(9) C 0.4697(2) 0.1095(2) 0.00653(13) 0.0175(11) Uani 1.00 1 d .
C(10) C 0.5514(2) 0.1097(2) 0.02634(13) 0.0191(11) Uani 1.00 1 d .
C(11) C 0.3829(3) 0.0856(2) 0.17295(14) 0.0215(12) Uani 1.00 1 d .
C(12) C 0.4553(3) 0.0742(3) 0.19185(15) 0.0294(14) Uani 1.00 1 d .
C(13) C 0.4719(3) 0.0055(3) 0.20999(17) 0.0369(16) Uani 1.00 1 d .
C(14) C 0.4190(4) -0.0516(3) 0.20921(18) 0.0418(18) Uani 1.00 1 d .
C(15) C 0.3465(3) -0.0410(3) 0.19063(18) 0.0385(17) Uani 1.00 1 d .
C(16) C 0.3282(3) 0.0277(2) 0.17293(16) 0.0280(13) Uani 1.00 1 d .
C(17) C 0.3693(2) 0.2397(2) 0.19339(15) 0.0223(12) Uani 1.00 1 d .
C(18) C 0.4072(3) 0.3090(2) 0.19212(16) 0.0273(13) Uani 1.00 1 d .
C(19) C 0.4081(3) 0.3568(3) 0.22488(18) 0.0392(17) Uani 1.00 1 d .
C(20) C 0.3688(3) 0.3368(3) 0.25905(17) 0.0383(16) Uani 1.00 1 d .
C(21) C 0.3292(3) 0.2680(3) 0.26099(16) 0.0373(16) Uani 1.00 1 d .
C(22) C 0.3309(3) 0.2200(3) 0.22881(15) 0.0291(13) Uani 1.00 1 d .
C(23) C 0.2942(2) 0.3732(2) 0.07003(14) 0.0180(11) Uani 1.00 1 d .
C(24) C 0.3315(2) 0.4229(2) 0.09572(15) 0.0213(12) Uani 1.00 1 d .
C(25) C 0.3270(2) 0.5009(2) 0.08967(16) 0.0233(12) Uani 1.00 1 d .
C(26) C 0.2859(3) 0.5285(2) 0.05766(17) 0.0326(15) Uani 1.00 1 d .
C(27) C 0.2480(4) 0.4799(3) 0.03202(18) 0.0456(18) Uani 1.00 1 d .
C(28) C 0.2528(3) 0.4023(2) 0.03797(16) 0.0362(15) Uani 1.00 1 d .
C(29) C 0.4564(2) 0.2707(2) -0.01333(14) 0.0180(11) Uani 1.00 1 d .
C(30) C 0.4509(2) 0.3463(2) -0.00227(15) 0.0232(12) Uani 1.00 1 d .
C(31) C 0.4708(3) 0.4039(3) -0.02826(16) 0.0297(14) Uani 1.00 1 d .
C(32) C 0.4978(3) 0.3865(3) -0.06583(18) 0.0346(16) Uani 1.00 1 d .
C(33) C 0.5053(3) 0.3113(3) -0.07751(16) 0.0329(15) Uani 1.00 1 d .
C(34) C 0.4842(2) 0.2537(3) -0.05160(15) 0.0256(13) Uani 1.00 1 d .
C(35) C 0.5428(2) 0.0350(2) 0.10066(14) 0.0204(12) Uani 1.00 1 d .
C(36) C 0.6096(3) 0.0006(2) 0.11643(16) 0.0286(14) Uani 1.00 1 d .
C(37) C 0.6065(3) -0.0737(3) 0.12980(17) 0.0355(16) Uani 1.00 1 d .
C(38) C 0.5376(3) -0.1135(3) 0.12833(17) 0.0357(16) Uani 1.00 1 d .
C(39) C 0.4709(3) -0.0807(2) 0.11255(16) 0.0308(14) Uani 1.00 1 d .
C(40) C 0.4735(3) -0.0061(2) 0.09878(15) 0.0245(13) Uani 1.00 1 d .
C(41) C 0.6446(2) 0.1630(2) 0.09098(14) 0.0189(11) Uani 1.00 1 d .
C(42) C 0.7103(2) 0.1396(2) 0.06925(15) 0.0224(12) Uani 1.00 1 d .
C(43) C 0.7845(2) 0.1680(2) 0.07751(16) 0.0256(13) Uani 1.00 1 d .
C(44) C 0.7944(2) 0.2193(3) 0.10798(16) 0.0283(13) Uani 1.00 1 d .
C(45) C 0.7309(3) 0.2425(3) 0.13029(17) 0.0311(14) Uani 1.00 1 d .
C(46) C 0.6565(3) 0.2149(2) 0.12172(15) 0.0258(13) Uani 1.00 1 d .
C(47) C 0.5374(2) 0.3711(2) 0.09084(15) 0.0210(11) Uani 1.00 1 d .
C(48) C 0.5850(2) 0.4080(2) 0.12148(14) 0.0201(11) Uani 1.00 1 d .
C(49) C 0.6284(2) 0.4732(2) 0.11210(15) 0.0221(12) Uani 1.00 1 d .
C(50) C 0.6757(2) 0.5091(2) 0.13969(16) 0.0247(13) Uani 1.00 1 d .
C(51) C 0.6835(3) 0.4815(2) 0.17818(15) 0.0258(13) Uani 1.00 1 d .
C(52) C 0.6416(3) 0.4162(2) 0.18767(15) 0.0284(14) Uani 1.00 1 d .
C(53) C 0.5929(3) 0.3813(2) 0.16067(15) 0.0235(12) Uani 1.00 1 d .
C(54) C 0.7332(3) 0.5212(3) 0.20853(17) 0.0419(18) Uani 1.00 1 d .
C(55) C 0.4169(3) 0.6690(3) 0.22960(17) 0.0338(15) Uani 1.00 1 d .
C(56) C 0.3729(3) 0.6054(3) 0.22082(17) 0.0334(15) Uani 1.00 1 d .
C(57) C 0.3999(4) 0.5518(3) 0.19422(19) 0.0427(18) Uani 1.00 1 d .
C(58) C 0.4724(4) 0.5605(4) 0.17660(19) 0.053(2) Uani 1.00 1 d .
C(59) C 0.5165(4) 0.6233(4) 0.1847(2) 0.057(2) Uani 1.00 1 d .
C(60) C 0.4887(3) 0.6768(3) 0.2110(2) 0.050(2) Uani 1.00 1 d .
C(61) C 0.3877(4) 0.7266(4) 0.2586(2) 0.072(2) Uani 1.00 1 d .
H(1) H 0.2484 0.1361 0.1217 0.025 Uiso 1.00 1 c R
H(2) H 0.2322 0.1716 0.1631 0.025 Uiso 1.00 1 c R
H(3) H 0.2374 0.2904 0.1380 0.025 Uiso 1.00 1 c R
H(4) H 0.1864 0.2461 0.1078 0.025 Uiso 1.00 1 c R
H(5) H 0.1507 0.2527 0.0415 0.024 Uiso 1.00 1 c R
H(6) H 0.1068 0.1956 -0.0172 0.029 Uiso 1.00 1 c R
H(7) H 0.1951 0.1344 -0.0594 0.026 Uiso 1.00 1 c R
H(8) H 0.3295 0.1342 -0.0440 0.024 Uiso 1.00 1 c R
H(9) H 0.4399 0.0675 0.0154 0.021 Uiso 1.00 1 c R
H(10) H 0.4746 0.1076 -0.0216 0.021 Uiso 1.00 1 c R
H(11) H 0.5833 0.1465 0.0137 0.023 Uiso 1.00 1 c R
H(12) H 0.5745 0.0613 0.0233 0.023 Uiso 1.00 1 c R
H(13) H 0.4931 0.1136 0.1923 0.035 Uiso 1.00 1 c R
H(14) H 0.5208 -0.0015 0.2230 0.044 Uiso 1.00 1 c R
H(15) H 0.4311 -0.0987 0.2213 0.050 Uiso 1.00 1 c R
H(16) H 0.3095 -0.0810 0.1901 0.046 Uiso 1.00 1 c R
H(17) H 0.2785 0.0349 0.1608 0.034 Uiso 1.00 1 c R
H(18) H 0.4330 0.3241 0.1684 0.033 Uiso 1.00 1 c R
H(19) H 0.4357 0.4033 0.2237 0.047 Uiso 1.00 1 c R
H(20) H 0.3686 0.3698 0.2813 0.046 Uiso 1.00 1 c R
H(21) H 0.3014 0.2543 0.2844 0.045 Uiso 1.00 1 c R
H(22) H 0.3054 0.1724 0.2306 0.035 Uiso 1.00 1 c R
H(23) H 0.3603 0.4038 0.1177 0.026 Uiso 1.00 1 c R
H(24) H 0.3523 0.5345 0.1076 0.028 Uiso 1.00 1 c R
H(25) H 0.2836 0.5814 0.0532 0.039 Uiso 1.00 1 c R
H(26) H 0.2186 0.4994 0.0103 0.055 Uiso 1.00 1 c R
H(27) H 0.2275 0.3690 0.0199 0.043 Uiso 1.00 1 c R
H(28) H 0.4330 0.3586 0.0237 0.028 Uiso 1.00 1 c R
H(29) H 0.4659 0.4550 -0.0203 0.036 Uiso 1.00 1 c R
H(30) H 0.5114 0.4258 -0.0838 0.042 Uiso 1.00 1 c R
H(31) H 0.5247 0.2995 -0.1032 0.039 Uiso 1.00 1 c R
H(32) H 0.4888 0.2026 -0.0598 0.031 Uiso 1.00 1 c R
H(33) H 0.6574 0.0279 0.1180 0.034 Uiso 1.00 1 c R
H(34) H 0.6524 -0.0970 0.1400 0.043 Uiso 1.00 1 c R
H(35) H 0.5357 -0.1637 0.1382 0.043 Uiso 1.00 1 c R
H(36) H 0.4235 -0.1087 0.1110 0.037 Uiso 1.00 1 c R
H(37) H 0.4276 0.0165 0.0881 0.029 Uiso 1.00 1 c R
H(38) H 0.7040 0.1037 0.0485 0.027 Uiso 1.00 1 c R
H(39) H 0.8282 0.1522 0.0622 0.031 Uiso 1.00 1 c R
H(40) H 0.8451 0.2387 0.1136 0.034 Uiso 1.00 1 c R
H(41) H 0.7379 0.2773 0.1515 0.037 Uiso 1.00 1 c R
H(42) H 0.6131 0.2316 0.1370 0.031 Uiso 1.00 1 c R
H(43) H 0.536(3) 0.395(2) 0.0658(16) 0.031(15) Uiso 1.00 1 c .
H(44) H 0.6251 0.4932 0.0859 0.027 Uiso 1.00 1 c R
H(45) H 0.7033 0.5534 0.1322 0.030 Uiso 1.00 1 c R
H(46) H 0.6468 0.3953 0.2136 0.034 Uiso 1.00 1 c R
H(47) H 0.5639 0.3381 0.1687 0.028 Uiso 1.00 1 c R
H(48) H 0.7853 0.5023 0.2073 0.050 Uiso 1.00 1 c R
H(49) H 0.7124 0.5126 0.2343 0.050 Uiso 1.00 1 c R
H(50) H 0.7336 0.5738 0.2032 0.050 Uiso 1.00 1 c R
H(51) H 0.375(2) 0.136(2) 0.0808(14) 0.028(14) Uiso 1.00 1 c .
H(52) H 0.3234 0.5985 0.2332 0.040 Uiso 1.00 1 c R
H(53) H 0.3686 0.5091 0.1881 0.051 Uiso 1.00 1 c R
H(54) H 0.4917 0.5230 0.1590 0.063 Uiso 1.00 1 c R
H(55) H 0.5660 0.6300 0.1723 0.069 Uiso 1.00 1 c R
H(56) H 0.5196 0.7201 0.2164 0.059 Uiso 1.00 1 c R
H(57) H 0.3580 0.7638 0.2449 0.087 Uiso 1.00 1 c R
H(58) H 0.4310 0.7500 0.2714 0.087 Uiso 1.00 1 c R
H(59) H 0.3555 0.7027 0.2779 0.087 Uiso 1.00 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)
;
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) 78.74(3) yes
P(1) W(1) P(3) 133.38(4) yes
P(1) W(1) P(4) 105.83(4) yes
P(1) W(1) N(1) 118.25(11) yes
P(2) W(1) P(3) 79.08(3) yes
P(2) W(1) P(4) 154.45(4) yes
P(2) W(1) N(1) 101.28(11) yes
P(3) W(1) P(4) 79.99(4) yes
P(3) W(1) N(1) 106.02(11) yes
P(4) W(1) N(1) 98.45(11) yes
W(1) P(1) C(1) 109.12(15) yes
W(1) P(1) C(11) 124.06(16) yes
W(1) P(1) C(17) 116.65(16) yes
C(1) P(1) C(11) 102.8(2) yes
C(1) P(1) C(17) 100.5(2) yes
C(11) P(1) C(17) 100.5(2) yes
W(1) P(2) C(2) 114.15(15) yes
W(1) P(2) C(3) 109.33(14) yes
W(1) P(2) C(23) 121.19(15) yes
C(2) P(2) C(3) 104.7(2) yes
C(2) P(2) C(23) 103.0(2) yes
C(3) P(2) C(23) 102.7(2) yes
W(1) P(3) C(8) 110.92(14) yes
W(1) P(3) C(9) 112.28(14) yes
W(1) P(3) C(29) 118.32(15) yes
C(8) P(3) C(9) 107.6(2) yes
C(8) P(3) C(29) 100.3(2) yes
C(9) P(3) C(29) 106.3(2) yes
W(1) P(4) C(10) 109.03(15) yes
W(1) P(4) C(35) 123.07(16) yes
W(1) P(4) C(41) 118.86(15) yes
C(10) P(4) C(35) 98.9(2) yes
C(10) P(4) C(41) 100.6(2) yes
C(35) P(4) C(41) 102.5(2) yes
W(1) N(1) C(47) 169.7(3) yes
P(1) C(1) C(2) 109.4(3) yes
P(2) C(2) C(1) 108.7(3) yes
P(2) C(3) C(4) 124.1(3) yes
P(2) C(3) C(8) 117.1(3) yes
C(4) C(3) C(8) 118.8(4) yes
C(3) C(4) C(5) 120.1(4) yes
C(4) C(5) C(6) 120.6(4) yes
C(5) C(6) C(7) 119.5(4) yes
C(6) C(7) C(8) 120.0(4) yes
P(3) C(8) C(3) 115.7(3) yes
P(3) C(8) C(7) 123.2(3) yes
C(3) C(8) C(7) 121.0(4) yes
P(3) C(9) C(10) 105.7(2) yes
P(4) C(10) C(9) 111.1(3) yes
P(1) C(11) C(12) 117.0(3) yes
P(1) C(11) C(16) 124.0(3) yes
C(12) C(11) C(16) 119.0(4) yes
C(11) C(12) C(13) 120.3(5) yes
C(12) C(13) C(14) 120.6(5) yes
C(13) C(14) C(15) 119.8(5) yes
C(14) C(15) C(16) 120.4(5) yes
C(11) C(16) C(15) 119.9(5) yes
P(1) C(17) C(18) 120.9(3) yes
P(1) C(17) C(22) 121.4(3) yes
C(18) C(17) C(22) 117.6(4) yes
C(17) C(18) C(19) 121.3(5) yes
C(18) C(19) C(20) 119.9(5) yes
C(19) C(20) C(21) 120.0(5) yes
C(20) C(21) C(22) 119.6(5) yes
C(17) C(22) C(21) 121.5(5) yes
P(2) C(23) C(24) 116.9(3) yes
P(2) C(23) C(28) 124.2(3) yes
C(24) C(23) C(28) 118.7(4) yes
C(23) C(24) C(25) 120.8(4) yes
C(24) C(25) C(26) 119.6(4) yes
C(25) C(26) C(27) 120.4(4) yes
C(26) C(27) C(28) 120.0(5) yes
C(23) C(28) C(27) 120.6(5) yes
P(3) C(29) C(30) 118.6(3) yes
P(3) C(29) C(34) 123.0(3) yes
C(30) C(29) C(34) 118.3(4) yes
C(29) C(30) C(31) 121.6(4) yes
C(30) C(31) C(32) 119.7(4) yes
C(31) C(32) C(33) 120.1(5) yes
C(32) C(33) C(34) 120.2(5) yes
C(29) C(34) C(33) 120.2(4) yes
P(4) C(35) C(36) 122.4(3) yes
P(4) C(35) C(40) 118.7(3) yes
C(36) C(35) C(40) 118.8(4) yes
C(35) C(36) C(37) 120.3(4) yes
C(36) C(37) C(38) 120.5(5) yes
C(37) C(38) C(39) 120.2(5) yes
C(38) C(39) C(40) 119.8(5) yes
C(35) C(40) C(39) 120.4(4) yes
P(4) C(41) C(42) 124.2(3) yes
P(4) C(41) C(46) 118.1(3) yes
C(42) C(41) C(46) 117.6(4) yes
C(41) C(42) C(43) 121.1(4) yes
C(42) C(43) C(44) 120.0(4) yes
C(43) C(44) C(45) 120.1(4) yes
C(44) C(45) C(46) 120.0(5) yes
C(41) C(46) C(45) 121.2(4) yes
N(1) C(47) C(48) 126.7(4) yes
C(47) C(48) C(49) 120.0(4) yes
C(47) C(48) C(53) 124.2(4) yes
C(49) C(48) C(53) 115.8(4) yes
C(48) C(49) C(50) 122.3(4) yes
C(49) C(50) C(51) 121.2(4) yes
C(50) C(51) C(52) 117.0(4) yes
C(50) C(51) C(54) 121.5(4) yes
C(52) C(51) C(54) 121.5(4) yes
C(51) C(52) C(53) 122.0(4) yes
C(48) C(53) C(52) 121.6(4) yes
C(56) C(55) C(60) 117.7(5) yes
C(56) C(55) C(61) 120.9(5) yes
C(60) C(55) C(61) 121.5(5) yes
C(55) C(56) C(57) 121.0(5) yes
C(56) C(57) C(58) 120.0(5) yes
C(57) C(58) C(59) 119.8(6) yes
C(58) C(59) C(60) 119.8(6) yes
C(55) C(60) C(59) 121.7(6) yes
P(1) W(1) H(51) 67.2(14) no
P(2) W(1) H(51) 76.4(14) no
P(3) W(1) H(51) 68.0(14) no
P(4) W(1) H(51) 82.3(14) no
N(1) W(1) H(51) 173.8(14) no
P(1) C(1) H(1) 109.5 no
P(1) C(1) H(2) 109.5 no
C(2) C(1) H(1) 109.5 no
C(2) C(1) H(2) 109.4 no
H(1) C(1) H(2) 109.5 no
P(2) C(2) H(3) 109.7 no
P(2) C(2) H(4) 109.7 no
C(1) C(2) H(3) 109.7 no
C(1) C(2) H(4) 109.6 no
H(3) C(2) H(4) 109.4 no
C(3) C(4) H(5) 120.0 no
C(5) C(4) H(5) 119.9 no
C(4) C(5) H(6) 119.7 no
C(6) C(5) H(6) 119.7 no
C(5) C(6) H(7) 120.2 no
C(7) C(6) H(7) 120.3 no
C(6) C(7) H(8) 120.0 no
C(8) C(7) H(8) 120.0 no
P(3) C(9) H(9) 110.4 no
P(3) C(9) H(10) 110.4 no
C(10) C(9) H(9) 110.4 no
C(10) C(9) H(10) 110.4 no
H(9) C(9) H(10) 109.5 no
P(4) C(10) H(11) 109.1 no
P(4) C(10) H(12) 109.1 no
C(9) C(10) H(11) 109.1 no
C(9) C(10) H(12) 109.1 no
H(11) C(10) H(12) 109.5 no
C(11) C(12) H(13) 119.9 no
C(13) C(12) H(13) 119.9 no
C(12) C(13) H(14) 119.7 no
C(14) C(13) H(14) 119.6 no
C(13) C(14) H(15) 120.2 no
C(15) C(14) H(15) 120.1 no
C(14) C(15) H(16) 119.8 no
C(16) C(15) H(16) 119.8 no
C(11) C(16) H(17) 120.1 no
C(15) C(16) H(17) 120.0 no
C(17) C(18) H(18) 119.4 no
C(19) C(18) H(18) 119.3 no
C(18) C(19) H(19) 120.0 no
C(20) C(19) H(19) 120.0 no
C(19) C(20) H(20) 120.0 no
C(21) C(20) H(20) 120.0 no
C(20) C(21) H(21) 120.2 no
C(22) C(21) H(21) 120.2 no
C(17) C(22) H(22) 119.3 no
C(21) C(22) H(22) 119.3 no
C(23) C(24) H(23) 119.6 no
C(25) C(24) H(23) 119.6 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) 119.8 no
C(27) C(26) H(25) 119.8 no
C(26) C(27) H(26) 120.0 no
C(28) C(27) H(26) 120.0 no
C(23) C(28) H(27) 119.7 no
C(27) C(28) H(27) 119.7 no
C(29) C(30) H(28) 119.2 no
C(31) C(30) H(28) 119.2 no
C(30) C(31) H(29) 120.2 no
C(32) C(31) H(29) 120.1 no
C(31) C(32) H(30) 120.0 no
C(33) C(32) H(30) 119.9 no
C(32) C(33) H(31) 119.9 no
C(34) C(33) H(31) 120.0 no
C(29) C(34) H(32) 119.9 no
C(33) C(34) H(32) 119.8 no
C(35) C(36) H(33) 119.8 no
C(37) C(36) H(33) 119.9 no
C(36) C(37) H(34) 119.7 no
C(38) C(37) H(34) 119.7 no
C(37) C(38) H(35) 119.9 no
C(39) C(38) H(35) 119.9 no
C(38) C(39) H(36) 120.1 no
C(40) C(39) H(36) 120.1 no
C(35) C(40) H(37) 119.9 no
C(39) C(40) H(37) 119.8 no
C(41) C(42) H(38) 119.4 no
C(43) C(42) H(38) 119.5 no
C(42) C(43) H(39) 120.0 no
C(44) C(43) H(39) 120.0 no
C(43) C(44) H(40) 120.0 no
C(45) C(44) H(40) 119.9 no
C(44) C(45) H(41) 120.1 no
C(46) C(45) H(41) 120.0 no
C(41) C(46) H(42) 119.4 no
C(45) C(46) H(42) 119.4 no
N(1) C(47) H(43) 117(3) no
C(48) C(47) H(43) 116(3) no
C(48) C(49) H(44) 118.9 no
C(50) C(49) H(44) 118.8 no
C(49) C(50) H(45) 119.4 no
C(51) C(50) H(45) 119.4 no
C(51) C(52) H(46) 119.0 no
C(53) C(52) H(46) 119.0 no
C(48) C(53) H(47) 119.2 no
C(52) C(53) H(47) 119.2 no
C(51) C(54) H(48) 109.4 no
C(51) C(54) H(49) 109.5 no
C(51) C(54) H(50) 109.5 no
H(48) C(54) H(49) 109.5 no
H(48) C(54) H(50) 109.5 no
H(49) C(54) H(50) 109.5 no
C(55) C(56) H(52) 119.5 no
C(57) C(56) H(52) 119.5 no
C(56) C(57) H(53) 120.0 no
C(58) C(57) H(53) 120.0 no
C(57) C(58) H(54) 120.1 no
C(59) C(58) H(54) 120.1 no
C(58) C(59) H(55) 120.1 no
C(60) C(59) H(55) 120.1 no
C(55) C(60) H(56) 119.1 no
C(59) C(60) H(56) 119.2 no
C(55) C(61) H(57) 109.5 no
C(55) C(61) H(58) 109.4 no
C(55) C(61) H(59) 109.5 no
H(57) C(61) H(58) 109.5 no
H(57) C(61) H(59) 109.5 no
H(58) C(61) H(59) 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) 2.4348(13) yes
W(1) P(2) 2.3868(12) yes
W(1) P(3) 2.3674(13) yes
W(1) P(4) 2.4426(12) yes
W(1) N(1) 1.863(3) yes
P(1) C(1) 1.851(4) yes
P(1) C(11) 1.835(4) yes
P(1) C(17) 1.839(5) yes
P(2) C(2) 1.855(4) yes
P(2) C(3) 1.849(4) yes
P(2) C(23) 1.838(4) yes
P(3) C(8) 1.822(4) yes
P(3) C(9) 1.841(4) yes
P(3) C(29) 1.838(4) yes
P(4) C(10) 1.874(4) yes
P(4) C(35) 1.853(4) yes
P(4) C(41) 1.834(4) yes
N(1) C(47) 1.305(6) yes
C(1) C(2) 1.521(6) yes
C(3) C(4) 1.406(6) yes
C(3) C(8) 1.394(6) yes
C(4) C(5) 1.397(6) yes
C(5) C(6) 1.389(6) yes
C(6) C(7) 1.398(6) yes
C(7) C(8) 1.392(6) yes
C(9) C(10) 1.546(6) yes
C(11) C(12) 1.404(7) yes
C(11) C(16) 1.387(7) yes
C(12) C(13) 1.391(7) yes
C(13) C(14) 1.358(8) yes
C(14) C(15) 1.399(9) yes
C(15) C(16) 1.392(7) yes
C(17) C(18) 1.389(7) yes
C(17) C(22) 1.404(7) yes
C(18) C(19) 1.390(7) yes
C(19) C(20) 1.376(8) yes
C(20) C(21) 1.396(8) yes
C(21) C(22) 1.377(7) yes
C(23) C(24) 1.389(6) yes
C(23) C(28) 1.388(7) yes
C(24) C(25) 1.399(6) yes
C(25) C(26) 1.376(7) yes
C(26) C(27) 1.379(8) yes
C(27) C(28) 1.393(7) yes
C(29) C(30) 1.393(6) yes
C(29) C(34) 1.404(6) yes
C(30) C(31) 1.386(7) yes
C(31) C(32) 1.379(8) yes
C(32) C(33) 1.396(8) yes
C(33) C(34) 1.390(7) yes
C(35) C(36) 1.398(7) yes
C(35) C(40) 1.391(7) yes
C(36) C(37) 1.392(7) yes
C(37) C(38) 1.372(8) yes
C(38) C(39) 1.385(8) yes
C(39) C(40) 1.403(7) yes
C(41) C(42) 1.402(6) yes
C(41) C(46) 1.398(6) yes
C(42) C(43) 1.391(6) yes
C(43) C(44) 1.380(7) yes
C(44) C(45) 1.381(7) yes
C(45) C(46) 1.390(7) yes
C(47) C(48) 1.465(6) yes
C(48) C(49) 1.409(6) yes
C(48) C(53) 1.406(6) yes
C(49) C(50) 1.384(7) yes
C(50) C(51) 1.390(7) yes
C(51) C(52) 1.398(7) yes
C(51) C(54) 1.502(7) yes
C(52) C(53) 1.378(7) yes
C(55) C(56) 1.387(8) yes
C(55) C(60) 1.383(8) yes
C(55) C(61) 1.497(9) yes
C(56) C(57) 1.383(8) yes
C(57) C(58) 1.380(10) yes
C(58) C(59) 1.371(10) yes
C(59) C(60) 1.380(10) yes
W(1) H(51) 1.88(4) no
C(1) H(1) 0.950 no
C(1) H(2) 0.950 no
C(2) H(3) 0.950 no
C(2) H(4) 0.950 no
C(4) H(5) 0.950 no
C(5) H(6) 0.950 no
C(6) H(7) 0.950 no
C(7) H(8) 0.950 no
C(9) H(9) 0.950 no
C(9) H(10) 0.950 no
C(10) H(11) 0.950 no
C(10) H(12) 0.950 no
C(12) H(13) 0.950 no
C(13) H(14) 0.950 no
C(14) H(15) 0.950 no
C(15) H(16) 0.950 no
C(16) H(17) 0.950 no
C(18) H(18) 0.950 no
C(19) H(19) 0.950 no
C(20) H(20) 0.950 no
C(21) H(21) 0.950 no
C(22) H(22) 0.950 no
C(24) H(23) 0.950 no
C(25) H(24) 0.950 no
C(26) H(25) 0.950 no
C(27) H(26) 0.950 no
C(28) H(27) 0.950 no
C(30) H(28) 0.950 no
C(31) H(29) 0.950 no
C(32) H(30) 0.950 no
C(33) H(31) 0.950 no
C(34) H(32) 0.950 no
C(36) H(33) 0.950 no
C(37) H(34) 0.950 no
C(38) H(35) 0.950 no
C(39) H(36) 0.950 no
C(40) H(37) 0.950 no
C(42) H(38) 0.950 no
C(43) H(39) 0.950 no
C(44) H(40) 0.950 no
C(45) H(41) 0.950 no
C(46) H(42) 0.950 no
C(47) H(43) 0.95(5) no
C(49) H(44) 0.950 no
C(50) H(45) 0.950 no
C(52) H(46) 0.950 no
C(53) H(47) 0.950 no
C(54) H(48) 0.950 no
C(54) H(49) 0.950 no
C(54) H(50) 0.950 no
C(56) H(52) 0.950 no
C(57) H(53) 0.950 no
C(58) H(54) 0.950 no
C(59) H(55) 0.950 no
C(60) H(56) 0.950 no
C(61) H(57) 0.950 no
C(61) H(58) 0.950 no
C(61) H(59) 0.950 no
