#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102016.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_4102016
loop_
_publ_author_name
'Sergey N. Semenov'
'Olivier Blacque'
'Thomas Fox'
'Koushik Venkatesan'
'Heinz Berke'
_publ_section_title
;
 Electronic Communication in Dinuclear C4-Bridged Tungsten Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3115
_journal_page_last               3127
_journal_paper_doi               10.1021/ja909764x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C62 H48 N2 O4 P4 S2 W2, C5 H12, C6 H6'
_chemical_formula_sum            'C73 H66 N2 O4 P4 S2 W2'
_chemical_formula_weight         1590.98
_chemical_name_systematic
'[(μ-but-2-yn-1,4-diylidyne)bis(dicarbonyl{1,2-bis(diphenylphosphino)ethane}isothiocyanatetungsten)]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.552(2)
_cell_angle_beta                 92.316(2)
_cell_angle_gamma                116.301(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1172(2)
_cell_length_b                   13.7047(3)
_cell_length_c                   22.2271(5)
_cell_measurement_reflns_used    20077
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.6452
_cell_measurement_theta_min      2.1935
_cell_volume                     3434.31(14)
_computing_cell_refinement
' CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32'
_computing_data_collection
' CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32'
_computing_data_reduction
' CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32'
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 1.08.
  Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX - An integrated system of Windows programs for the solution,
 refinment and analysis of single crystal X-ray diffraction data,
 Version 1.70.01.
 Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 SHELXL97. Program for crystal structure refinement.
 Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
 PLATON for Windows, Version 1.12.
 Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. 
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.  
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
; Oxford Diffraction (2007). Oxford Diffraction Ltd., 
Xcalibur CCD system
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58428
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  210
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.550
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
R.C. Clark and J.S. Reid, Acta Cryst. 1995, A51, 887-897
implemented in the CrysAlis Software system, Oxford Diffraction Ltd.,
Version 1.171.32.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         20927
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                13100
_reflns_number_total             20927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909764x_si_008.cif
_cod_data_source_block           8
_cod_database_code               4102016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.305623(14) 0.160347(16) 0.235170(7) 0.02601(5) Uani 1 1 d . . .
W2 W 0.002750(14) -0.434757(16) 0.277010(7) 0.02634(5) Uani 1 1 d . . .
P1 P 0.47398(9) 0.14433(10) 0.19043(5) 0.0271(2) Uani 1 1 d . . .
P2 P 0.45255(9) 0.24242(10) 0.33439(5) 0.0275(2) Uani 1 1 d . . .
P3 P 0.06657(10) -0.53769(11) 0.18867(5) 0.0280(2) Uani 1 1 d . . .
P4 P 0.18210(10) -0.41917(10) 0.33448(5) 0.0275(2) Uani 1 1 d . . .
S1 S 0.50902(16) 0.54134(16) 0.20417(10) 0.0847(6) Uani 1 1 d . . .
S2 S -0.15880(12) -0.81253(12) 0.31339(7) 0.0488(3) Uani 1 1 d . . .
N1 N -0.0782(3) -0.5975(4) 0.29769(16) 0.0319(9) Uani 1 1 d . . .
N2 N 0.3925(3) 0.3309(4) 0.22351(16) 0.0337(9) Uani 1 1 d . . .
C1 C 0.1904(4) 0.1948(4) 0.2806(2) 0.0366(11) Uani 1 1 d . . .
O1 O 0.1242(3) 0.2087(3) 0.30861(18) 0.0561(10) Uani 1 1 d . . .
C2 C 0.2121(4) 0.1056(5) 0.1475(2) 0.0414(12) Uani 1 1 d . . .
O2 O 0.1602(3) 0.0704(4) 0.09839(16) 0.0708(13) Uani 1 1 d . . .
C3 C -0.0364(4) -0.3602(5) 0.3561(2) 0.0400(12) Uani 1 1 d . . .
O3 O -0.0549(4) -0.3137(4) 0.40007(17) 0.0634(11) Uani 1 1 d . . .
C4 C -0.1438(4) -0.4647(4) 0.2253(2) 0.0419(12) Uani 1 1 d . . .
O4 O -0.2209(3) -0.4739(4) 0.1942(2) 0.0731(13) Uani 1 1 d . . .
C5 C 0.4400(4) 0.4185(5) 0.2156(2) 0.0388(12) Uani 1 1 d . . .
C6 C 0.6012(4) 0.2500(4) 0.24824(18) 0.0309(10) Uani 1 1 d . . .
H6A H 0.6688 0.2431 0.2368 0.040 Uiso 1 1 calc R . .
H6B H 0.6138 0.3257 0.2492 0.040 Uiso 1 1 calc R . .
C7 C 0.5823(4) 0.2310(4) 0.31290(18) 0.0308(10) Uani 1 1 d . . .
H7A H 0.6491 0.2871 0.3439 0.040 Uiso 1 1 calc R . .
H7B H 0.5729 0.1564 0.3122 0.040 Uiso 1 1 calc R . .
C8 C 0.4819(4) 0.0118(4) 0.17972(18) 0.0307(10) Uani 1 1 d . . .
C9 C 0.3835(4) -0.0909(4) 0.1685(2) 0.0438(12) Uani 1 1 d . . .
H9 H 0.3113 -0.0938 0.1644 0.057 Uiso 1 1 calc R . .
C10 C 0.3918(5) -0.1875(5) 0.1634(2) 0.0543(14) Uani 1 1 d . . .
H10 H 0.3248 -0.2555 0.1570 0.071 Uiso 1 1 calc R . .
C11 C 0.4964(5) -0.1879(5) 0.1672(2) 0.0486(14) Uani 1 1 d . . .
H11 H 0.5002 -0.2551 0.1637 0.063 Uiso 1 1 calc R . .
C12 C 0.5943(5) -0.0882(5) 0.1763(2) 0.0530(15) Uani 1 1 d . . .
H12 H 0.6657 -0.0873 0.1787 0.069 Uiso 1 1 calc R . .
C13 C 0.5884(4) 0.0110(5) 0.1820(2) 0.0426(12) Uani 1 1 d . . .
H13 H 0.6558 0.0784 0.1874 0.055 Uiso 1 1 calc R . .
C14 C 0.5017(4) 0.1801(4) 0.11714(19) 0.0305(10) Uani 1 1 d . . .
C15 C 0.4565(4) 0.0955(4) 0.06000(19) 0.0363(11) Uani 1 1 d . . .
H15 H 0.4142 0.0198 0.0591 0.047 Uiso 1 1 calc R . .
C16 C 0.4754(4) 0.1261(5) 0.0042(2) 0.0465(13) Uani 1 1 d . . .
H16 H 0.4461 0.0699 -0.0339 0.061 Uiso 1 1 calc R . .
C17 C 0.5359(5) 0.2363(5) 0.0046(2) 0.0506(15) Uani 1 1 d . . .
H17 H 0.5474 0.2548 -0.0331 0.066 Uiso 1 1 calc R . .
C18 C 0.5803(4) 0.3210(5) 0.0607(2) 0.0487(13) Uani 1 1 d . . .
H18 H 0.6225 0.3965 0.0610 0.063 Uiso 1 1 calc R . .
C19 C 0.5617(4) 0.2928(4) 0.1168(2) 0.0389(11) Uani 1 1 d . . .
H19 H 0.5896 0.3499 0.1546 0.051 Uiso 1 1 calc R . .
C20 C 0.4200(4) 0.1777(4) 0.39869(18) 0.0309(10) Uani 1 1 d . . .
C21 C 0.5076(4) 0.1979(4) 0.44492(19) 0.0366(11) Uani 1 1 d . . .
H21 H 0.5834 0.2489 0.4445 0.048 Uiso 1 1 calc R . .
C22 C 0.4837(5) 0.1436(5) 0.4907(2) 0.0460(13) Uani 1 1 d . . .
H22 H 0.5433 0.1579 0.5211 0.060 Uiso 1 1 calc R . .
C23 C 0.3722(5) 0.0680(5) 0.4925(2) 0.0488(14) Uani 1 1 d . . .
H23 H 0.3570 0.0299 0.5232 0.063 Uiso 1 1 calc R . .
C24 C 0.2828(5) 0.0487(5) 0.4484(2) 0.0481(13) Uani 1 1 d . . .
H24 H 0.2070 0.0004 0.4505 0.062 Uiso 1 1 calc R . .
C25 C 0.3070(4) 0.1019(5) 0.4011(2) 0.0416(12) Uani 1 1 d . . .
H25 H 0.2472 0.0870 0.3706 0.054 Uiso 1 1 calc R . .
C26 C 0.5045(4) 0.3938(4) 0.37369(18) 0.0308(10) Uani 1 1 d . . .
C27 C 0.6129(4) 0.4777(5) 0.3741(2) 0.0479(13) Uani 1 1 d . . .
H27 H 0.6644 0.4583 0.3533 0.062 Uiso 1 1 calc R . .
C28 C 0.6470(5) 0.5895(5) 0.4044(3) 0.0525(14) Uani 1 1 d . . .
H28 H 0.7202 0.6455 0.4037 0.068 Uiso 1 1 calc R . .
C29 C 0.5717(5) 0.6173(5) 0.4355(2) 0.0499(14) Uani 1 1 d . . .
H29 H 0.5947 0.6924 0.4575 0.065 Uiso 1 1 calc R . .
C30 C 0.4633(5) 0.5361(5) 0.4346(2) 0.0471(13) Uani 1 1 d . . .
H30 H 0.4117 0.5563 0.4546 0.061 Uiso 1 1 calc R . .
C31 C 0.4298(4) 0.4254(4) 0.4047(2) 0.0375(11) Uani 1 1 d . . .
H31 H 0.3559 0.3704 0.4051 0.049 Uiso 1 1 calc R . .
C32 C 0.2264(4) 0.0145(4) 0.24289(18) 0.0283(10) Uani 1 1 d . . .
C33 C 0.1656(4) -0.0928(5) 0.24779(19) 0.0345(11) Uani 1 1 d . . .
C34 C 0.1169(4) -0.1896(4) 0.25330(19) 0.0300(10) Uani 1 1 d . . .
C35 C 0.0714(4) -0.2936(4) 0.26191(18) 0.0289(10) Uani 1 1 d . . .
C36 C -0.1102(4) -0.6838(5) 0.30448(18) 0.0314(11) Uani 1 1 d . . .
C37 C 0.2020(4) -0.5316(4) 0.22100(19) 0.0356(11) Uani 1 1 d . . .
H37A H 0.2110 -0.5945 0.1957 0.046 Uiso 1 1 calc R . .
H37B H 0.2670 -0.4616 0.2194 0.046 Uiso 1 1 calc R . .
C38 C 0.2011(4) -0.5373(4) 0.28897(19) 0.0318(10) Uani 1 1 d . . .
H38A H 0.2732 -0.5323 0.3059 0.041 Uiso 1 1 calc R . .
H38B H 0.1385 -0.6087 0.2908 0.041 Uiso 1 1 calc R . .
C39 C -0.0303(4) -0.6876(4) 0.15244(18) 0.0312(10) Uani 1 1 d . . .
C40 C -0.1360(4) -0.7172(5) 0.1184(2) 0.0506(14) Uani 1 1 d . . .
H40 H -0.1570 -0.6609 0.1176 0.066 Uiso 1 1 calc R . .
C41 C -0.2102(5) -0.8275(5) 0.0860(3) 0.0619(16) Uani 1 1 d . . .
H41 H -0.2804 -0.8452 0.0635 0.081 Uiso 1 1 calc R . .
C42 C -0.1804(5) -0.9133(5) 0.0866(3) 0.0626(17) Uani 1 1 d . . .
H42 H -0.2278 -0.9877 0.0628 0.081 Uiso 1 1 calc R . .
C43 C -0.0812(5) -0.8854(5) 0.1227(3) 0.0706(19) Uani 1 1 d . . .
H43 H -0.0631 -0.9425 0.1259 0.092 Uiso 1 1 calc R . .
C44 C -0.0053(5) -0.7740(5) 0.1551(3) 0.0551(15) Uani 1 1 d . . .
H44 H 0.0633 -0.7575 0.1788 0.072 Uiso 1 1 calc R . .
C45 C 0.1033(4) -0.4825(4) 0.1214(2) 0.0370(11) Uani 1 1 d . . .
C46 C 0.1665(5) -0.5181(5) 0.0816(2) 0.0529(14) Uani 1 1 d . . .
H46 H 0.1877 -0.5714 0.0887 0.069 Uiso 1 1 calc R . .
C47 C 0.1979(5) -0.4744(6) 0.0313(3) 0.0662(17) Uani 1 1 d . . .
H47 H 0.2419 -0.4971 0.0053 0.086 Uiso 1 1 calc R . .
C48 C 0.1651(5) -0.3984(5) 0.0195(2) 0.0590(16) Uani 1 1 d . . .
H48 H 0.1862 -0.3703 -0.0148 0.077 Uiso 1 1 calc R . .
C49 C 0.1015(5) -0.3630(6) 0.0575(2) 0.0594(16) Uani 1 1 d . . .
H49 H 0.0795 -0.3109 0.0494 0.077 Uiso 1 1 calc R . .
C50 C 0.0700(4) -0.4059(5) 0.1088(2) 0.0451(13) Uani 1 1 d . . .
H50 H 0.0263 -0.3827 0.1347 0.059 Uiso 1 1 calc R . .
C51 C 0.1751(4) -0.4321(4) 0.41412(18) 0.0319(10) Uani 1 1 d . . .
C52 C 0.1523(4) -0.5313(5) 0.4290(2) 0.0452(13) Uani 1 1 d . . .
H52 H 0.1447 -0.5940 0.3980 0.059 Uiso 1 1 calc R . .
C53 C 0.1408(5) -0.5381(6) 0.4898(2) 0.0588(17) Uani 1 1 d . . .
H53 H 0.1268 -0.6050 0.4993 0.076 Uiso 1 1 calc R . .
C54 C 0.1495(4) -0.4486(6) 0.5355(2) 0.0570(17) Uani 1 1 d . . .
H54 H 0.1401 -0.4539 0.5761 0.074 Uiso 1 1 calc R . .
C55 C 0.1723(4) -0.3508(6) 0.5209(2) 0.0535(15) Uani 1 1 d . . .
H55 H 0.1796 -0.2887 0.5523 0.070 Uiso 1 1 calc R . .
C56 C 0.1850(4) -0.3409(5) 0.4614(2) 0.0454(13) Uani 1 1 d . . .
H56 H 0.2002 -0.2730 0.4528 0.059 Uiso 1 1 calc R . .
C57 C 0.3184(4) -0.2955(4) 0.33906(17) 0.0282(9) Uani 1 1 d . . .
C58 C 0.3230(4) -0.1913(4) 0.3473(2) 0.0374(11) Uani 1 1 d . . .
H58 H 0.2564 -0.1841 0.3520 0.049 Uiso 1 1 calc R . .
C59 C 0.4254(4) -0.0963(5) 0.3487(2) 0.0445(12) Uani 1 1 d . . .
H59 H 0.4268 -0.0262 0.3545 0.058 Uiso 1 1 calc R . .
C60 C 0.5245(4) -0.1055(5) 0.3414(2) 0.0409(12) Uani 1 1 d . . .
H60 H 0.5930 -0.0423 0.3417 0.053 Uiso 1 1 calc R . .
C61 C 0.5214(4) -0.2083(5) 0.3338(2) 0.0444(13) Uani 1 1 d . . .
H61 H 0.5885 -0.2148 0.3292 0.058 Uiso 1 1 calc R . .
C62 C 0.4200(4) -0.3033(4) 0.3327(2) 0.0366(11) Uani 1 1 d . . .
H62 H 0.4195 -0.3728 0.3277 0.048 Uiso 1 1 calc R . .
C63 C 0.2613(4) 0.2598(3) -0.00427(16) 0.1272(15) Uani 1 1 d G . .
H63 H 0.3026 0.2630 0.0318 0.165 Uiso 1 1 calc R . .
C64 C 0.3191(4) 0.3172(4) -0.0461(2) 0.1272(15) Uani 1 1 d G . .
H64 H 0.3991 0.3589 -0.0381 0.165 Uiso 1 1 calc R . .
C65 C 0.2574(4) 0.3124(4) -0.10002(19) 0.1272(15) Uani 1 1 d G . .
H65 H 0.2961 0.3509 -0.1280 0.165 Uiso 1 1 calc R . .
C66 C 0.1378(4) 0.2501(4) -0.11205(17) 0.1272(15) Uani 1 1 d G . .
H66 H 0.0965 0.2469 -0.1481 0.165 Uiso 1 1 calc R . .
C67 C 0.0800(4) 0.1927(4) -0.0702(2) 0.1272(15) Uani 1 1 d G . .
H67 H 0.0000 0.1510 -0.0782 0.165 Uiso 1 1 calc R . .
C68 C 0.1417(4) 0.1975(4) -0.0163(2) 0.1272(15) Uani 1 1 d G . .
H68 H 0.1031 0.1590 0.0117 0.165 Uiso 1 1 calc R . .
C69 C 0.9926(6) 0.1196(7) 0.4522(3) 0.205(3) Uani 1 1 d GD . .
H69A H 1.0201 0.1017 0.4867 0.266 Uiso 1 1 calc R . .
H69B H 0.9608 0.1698 0.4676 0.266 Uiso 1 1 calc R . .
H69C H 1.0554 0.1556 0.4311 0.266 Uiso 1 1 calc R . .
C70 C 0.9018(5) 0.0132(6) 0.4074(2) 0.205(3) Uani 1 1 d GD . .
H70A H 0.8665 0.0357 0.3778 0.266 Uiso 1 1 calc R . .
H70B H 0.8430 -0.0233 0.4312 0.266 Uiso 1 1 calc R . .
C71 C 0.9286(5) -0.0776(6) 0.3691(3) 0.205(3) Uani 1 1 d GD . .
H71A H 0.9320 -0.1220 0.3965 0.266 Uiso 1 1 calc R . .
H71B H 1.0058 -0.0386 0.3600 0.266 Uiso 1 1 calc R . .
C72 C 0.8515(6) -0.1636(6) 0.3061(3) 0.205(3) Uani 1 1 d GD . .
H72A H 0.7838 -0.2188 0.3176 0.266 Uiso 1 1 calc R . .
H72B H 0.8933 -0.2037 0.2884 0.266 Uiso 1 1 calc R . .
C73 C 0.8058(6) -0.1346(6) 0.2505(3) 0.205(3) Uani 1 1 d GD . .
H73A H 0.7668 -0.0911 0.2657 0.266 Uiso 1 1 calc R . .
H73B H 0.7531 -0.2036 0.2195 0.266 Uiso 1 1 calc R . .
H73C H 0.8694 -0.0913 0.2319 0.266 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C32 W1 C1 87.14(18) . . ?
C32 W1 C2 89.22(19) . . ?
C1 W1 C2 95.45(18) . . ?
C32 W1 N2 177.59(15) . . ?
C1 W1 N2 91.86(17) . . ?
C2 W1 N2 88.70(17) . . ?
C32 W1 P2 97.09(12) . . ?
C1 W1 P2 92.89(13) . . ?
C2 W1 P2 169.78(14) . . ?
N2 W1 P2 85.14(10) . . ?
C32 W1 P1 98.38(12) . . ?
C1 W1 P1 171.13(14) . . ?
C2 W1 P1 91.58(13) . . ?
N2 W1 P1 82.89(9) . . ?
P2 W1 P1 79.59(3) . . ?
C35 W2 C4 87.28(19) . . ?
C35 W2 C3 87.40(19) . . ?
C4 W2 C3 91.67(19) . . ?
C35 W2 N1 178.16(15) . . ?
C4 W2 N1 93.08(17) . . ?
C3 W2 N1 90.78(17) . . ?
C35 W2 P4 97.04(12) . . ?
C4 W2 P4 173.54(15) . . ?
C3 W2 P4 93.31(13) . . ?
N1 W2 P4 82.75(9) . . ?
C35 W2 P3 97.43(13) . . ?
C4 W2 P3 95.65(15) . . ?
C3 W2 P3 171.40(12) . . ?
N1 W2 P3 84.33(10) . . ?
P4 W2 P3 79.08(3) . . ?
C14 P1 C8 104.9(2) . . ?
C14 P1 C6 105.3(2) . . ?
C8 P1 C6 104.7(2) . . ?
C14 P1 W1 116.67(14) . . ?
C8 P1 W1 118.99(15) . . ?
C6 P1 W1 104.89(14) . . ?
C20 P2 C26 103.1(2) . . ?
C20 P2 C7 103.49(19) . . ?
C26 P2 C7 105.1(2) . . ?
C20 P2 W1 120.03(15) . . ?
C26 P2 W1 115.84(13) . . ?
C7 P2 W1 107.77(13) . . ?
C45 P3 C39 102.8(2) . . ?
C45 P3 C37 103.3(2) . . ?
C39 P3 C37 105.3(2) . . ?
C45 P3 W2 119.03(17) . . ?
C39 P3 W2 117.06(14) . . ?
C37 P3 W2 107.77(14) . . ?
C57 P4 C51 105.80(19) . . ?
C57 P4 C38 103.9(2) . . ?
C51 P4 C38 106.9(2) . . ?
C57 P4 W2 117.87(13) . . ?
C51 P4 W2 115.75(14) . . ?
C38 P4 W2 105.50(13) . . ?
C36 N1 W2 171.5(4) . . ?
C5 N2 W1 177.2(4) . . ?
O1 C1 W1 175.2(4) . . ?
O2 C2 W1 176.7(5) . . ?
O3 C3 W2 176.9(5) . . ?
O4 C4 W2 174.2(5) . . ?
N2 C5 S1 178.8(4) . . ?
C7 C6 P1 109.1(3) . . ?
C7 C6 H6A 109.9 . . ?
P1 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
P1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C6 C7 P2 110.0(3) . . ?
C6 C7 H7A 109.7 . . ?
P2 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
P2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C13 117.8(5) . . ?
C9 C8 P1 121.3(3) . . ?
C13 C8 P1 120.9(4) . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 122.0(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C19 C14 C15 119.0(4) . . ?
C19 C14 P1 120.4(3) . . ?
C15 C14 P1 120.5(4) . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 118.3(4) . . ?
C25 C20 P2 120.7(3) . . ?
C21 C20 P2 121.0(4) . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 C31 117.9(5) . . ?
C27 C26 P2 124.1(4) . . ?
C31 C26 P2 118.0(4) . . ?
C26 C27 C28 121.5(5) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.7(5) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C33 C32 W1 178.4(3) . . ?
C34 C33 C32 176.1(5) . . ?
C33 C34 C35 175.5(5) . . ?
C34 C35 W2 176.4(3) . . ?
N1 C36 S2 179.1(4) . . ?
C38 C37 P3 110.6(3) . . ?
C38 C37 H37A 109.5 . . ?
P3 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
P3 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 P4 108.1(3) . . ?
C37 C38 H38A 110.1 . . ?
P4 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
P4 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C44 C39 C40 117.4(5) . . ?
C44 C39 P3 124.6(3) . . ?
C40 C39 P3 118.0(4) . . ?
C41 C40 C39 121.5(5) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 120.1(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 118.2(5) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C44 121.9(6) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C43 120.7(5) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C50 C45 C46 119.0(4) . . ?
C50 C45 P3 121.7(4) . . ?
C46 C45 P3 119.3(4) . . ?
C47 C46 C45 119.9(6) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 120.6(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.2(6) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C45 C50 C49 120.5(5) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C56 118.0(4) . . ?
C52 C51 P4 123.1(4) . . ?
C56 C51 P4 118.7(4) . . ?
C51 C52 C53 120.5(5) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 120.9(6) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 118.6(5) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C54 C55 C56 122.1(6) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C55 C56 C51 119.9(5) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C58 C57 C62 118.0(5) . . ?
C58 C57 P4 120.2(3) . . ?
C62 C57 P4 121.8(4) . . ?
C57 C58 C59 121.2(4) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 120.2(5) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 119.2(5) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C62 121.0(5) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C57 120.4(5) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 H63 120.0 . . ?
C68 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C69 C70 C71 122.1 . . ?
C69 C70 H70A 106.8 . . ?
C71 C70 H70A 106.8 . . ?
C69 C70 H70B 106.8 . . ?
C71 C70 H70B 106.8 . . ?
H70A C70 H70B 106.6 . . ?
C70 C71 C72 122.5 . . ?
C70 C71 H71A 106.7 . . ?
C72 C71 H71A 106.7 . . ?
C70 C71 H71B 106.7 . . ?
C72 C71 H71B 106.7 . . ?
H71A C71 H71B 106.6 . . ?
C71 C72 C73 126.3 . . ?
C71 C72 H72A 105.7 . . ?
C73 C72 H72A 105.7 . . ?
C71 C72 H72B 105.7 . . ?
C73 C72 H72B 105.7 . . ?
H72A C72 H72B 106.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
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 C32 1.855(5) . ?
W1 C1 2.015(5) . ?
W1 C2 2.043(5) . ?
W1 N2 2.186(4) . ?
W1 P2 2.5330(10) . ?
W1 P1 2.5335(11) . ?
W2 C35 1.858(5) . ?
W2 C4 2.021(4) . ?
W2 C3 2.023(5) . ?
W2 N1 2.176(4) . ?
W2 P4 2.5290(10) . ?
W2 P3 2.5352(11) . ?
P1 C14 1.814(4) . ?
P1 C8 1.825(5) . ?
P1 C6 1.829(4) . ?
P2 C20 1.822(4) . ?
P2 C26 1.839(5) . ?
P2 C7 1.849(4) . ?
P3 C45 1.819(4) . ?
P3 C39 1.819(5) . ?
P3 C37 1.849(4) . ?
P4 C57 1.817(5) . ?
P4 C51 1.822(4) . ?
P4 C38 1.822(4) . ?
S1 C5 1.608(5) . ?
S2 C36 1.655(6) . ?
N1 C36 1.116(6) . ?
N2 C5 1.143(6) . ?
C1 O1 1.146(5) . ?
C2 O2 1.136(5) . ?
C3 O3 1.134(5) . ?
C4 O4 1.143(5) . ?
C6 C7 1.530(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.382(7) . ?
C8 C13 1.401(6) . ?
C9 C10 1.355(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.361(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.391(6) . ?
C14 C15 1.396(6) . ?
C15 C16 1.397(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.395(6) . ?
C20 C21 1.395(6) . ?
C21 C22 1.364(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.375(7) . ?
C26 C31 1.383(6) . ?
C27 C28 1.374(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.359(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.360(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.360(7) . ?
C33 C34 1.231(7) . ?
C34 C35 1.344(6) . ?
C37 C38 1.531(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C44 1.374(7) . ?
C39 C40 1.391(6) . ?
C40 C41 1.372(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.396(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.346(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.386(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.380(7) . ?
C45 C46 1.386(7) . ?
C46 C47 1.381(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.363(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.367(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.398(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.381(7) . ?
C51 C56 1.382(7) . ?
C52 C53 1.386(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.353(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.359(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.370(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.369(6) . ?
C57 C62 1.393(6) . ?
C58 C59 1.388(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.373(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.361(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.383(7) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.4899 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.5202 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.5583 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.5585 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
