#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102019.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_4102019
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
' 2(C84 H72 I2 O2 P6 W2), 4(C4 H8 O), C H2 Cl2, 2(F6 P)'
_chemical_formula_sum            'C185 H178 Cl2 F12 I4 O8 P14 W4'
_chemical_formula_weight         4504.72
_chemical_name_systematic
;
[(μ-but-2-yn-1,4-diylidyne)(dicarbonyl)(tri{1,2-bis
(diphenylphosphinoethane)})diiodo-ditungsten)] hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.139(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9627(2)
_cell_length_b                   16.7625(2)
_cell_length_c                   36.0870(1)
_cell_measurement_reflns_used    24085
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.7018
_cell_measurement_theta_min      2.2580
_cell_volume                     9048.10(18)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            96018
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.391
_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            'dark red'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.512
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         27192
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0837P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                13621
_reflns_number_total             27192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909764x_si_011.cif
_cod_data_source_block           11[PF6]
_cod_original_cell_volume        9048.11(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4102019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2585(4) 0.3009(4) 0.1928(2) 0.0277(14) Uani 1 1 d . . .
C2 C 0.2921(5) 0.2743(4) 0.2329(2) 0.0316(16) Uani 1 1 d . . .
C3 C 0.3284(5) 0.2526(4) 0.2707(2) 0.0373(17) Uani 1 1 d . . .
C4 C 0.3663(5) 0.2310(4) 0.31139(19) 0.0297(15) Uani 1 1 d . . .
C5 C 0.0600(5) 0.1926(4) 0.1295(2) 0.0388(18) Uani 1 1 d . . .
H5A H 0.0976 0.1770 0.1585 0.047 Uiso 1 1 calc R . .
H5B H -0.0001 0.1734 0.1208 0.047 Uiso 1 1 calc R . .
C6 C 0.0957(5) 0.1558(4) 0.1017(2) 0.0416(19) Uani 1 1 d . . .
H6A H 0.0580 0.1717 0.0727 0.050 Uiso 1 1 calc R . .
H6B H 0.0935 0.0981 0.1031 0.050 Uiso 1 1 calc R . .
C7 C 0.0264(4) 0.3339(4) 0.1635(2) 0.0323(16) Uani 1 1 d . . .
C8 C 0.0586(6) 0.2964(5) 0.2019(2) 0.046(2) Uani 1 1 d . . .
H8 H 0.0953 0.2519 0.2078 0.055 Uiso 1 1 calc R . .
C9 C 0.0360(7) 0.3253(6) 0.2317(3) 0.061(3) Uani 1 1 d . . .
H9 H 0.0581 0.2993 0.2574 0.073 Uiso 1 1 calc R . .
C10 C -0.0185(6) 0.3918(6) 0.2245(3) 0.059(2) Uani 1 1 d . . .
H10 H -0.0314 0.4116 0.2451 0.071 Uiso 1 1 calc R . .
C11 C -0.0522(6) 0.4267(5) 0.1856(3) 0.052(2) Uani 1 1 d . . .
H11 H -0.0901 0.4704 0.1796 0.062 Uiso 1 1 calc R . .
C12 C -0.0316(5) 0.3989(4) 0.1550(2) 0.0371(17) Uani 1 1 d . . .
H12 H -0.0562 0.4235 0.1288 0.044 Uiso 1 1 calc R . .
C13 C -0.0401(5) 0.3243(4) 0.0748(2) 0.0321(16) Uani 1 1 d . . .
C14 C -0.0440(5) 0.3976(4) 0.0560(2) 0.0364(17) Uani 1 1 d . . .
H14 H 0.0056 0.4311 0.0671 0.044 Uiso 1 1 calc R . .
C15 C -0.1217(5) 0.4211(5) 0.0207(2) 0.049(2) Uani 1 1 d . . .
H15 H -0.1240 0.4703 0.0084 0.059 Uiso 1 1 calc R . .
C16 C -0.1940(5) 0.3729(6) 0.0042(2) 0.052(2) Uani 1 1 d . . .
H16 H -0.2456 0.3890 -0.0195 0.063 Uiso 1 1 calc R . .
C17 C -0.1917(6) 0.2995(6) 0.0224(3) 0.063(3) Uani 1 1 d . . .
H17 H -0.2420 0.2669 0.0112 0.075 Uiso 1 1 calc R . .
C18 C -0.1138(6) 0.2746(5) 0.0576(3) 0.048(2) Uani 1 1 d . . .
H18 H -0.1116 0.2248 0.0695 0.058 Uiso 1 1 calc R . .
C19 C 0.2785(5) 0.1254(4) 0.1641(2) 0.0384(18) Uani 1 1 d . . .
C20 C 0.3658(6) 0.1500(5) 0.1906(3) 0.055(2) Uani 1 1 d . . .
H20 H 0.3878 0.1955 0.1839 0.066 Uiso 1 1 calc R . .
C21 C 0.4210(7) 0.1073(6) 0.2270(3) 0.063(3) Uani 1 1 d . . .
H21 H 0.4797 0.1234 0.2441 0.076 Uiso 1 1 calc R . .
C22 C 0.3873(8) 0.0413(7) 0.2372(3) 0.076(3) Uani 1 1 d . . .
H22 H 0.4238 0.0125 0.2613 0.091 Uiso 1 1 calc R . .
C23 C 0.3024(8) 0.0175(7) 0.2130(3) 0.079(3) Uani 1 1 d . . .
H23 H 0.2804 -0.0266 0.2209 0.094 Uiso 1 1 calc R . .
C24 C 0.2464(7) 0.0593(5) 0.1757(3) 0.064(3) Uani 1 1 d . . .
H24 H 0.1880 0.0423 0.1590 0.077 Uiso 1 1 calc R . .
C25 C 0.2314(5) 0.1445(4) 0.0770(2) 0.0399(18) Uani 1 1 d . . .
C26 C 0.1761(6) 0.1636(5) 0.0352(3) 0.057(2) Uani 1 1 d . . .
H26 H 0.1291 0.1989 0.0288 0.068 Uiso 1 1 calc R . .
C27 C 0.1876(7) 0.1328(6) 0.0027(3) 0.063(3) Uani 1 1 d . . .
H27 H 0.1489 0.1463 -0.0250 0.076 Uiso 1 1 calc R . .
C28 C 0.2582(7) 0.0814(6) 0.0125(3) 0.067(3) Uani 1 1 d . . .
H28 H 0.2677 0.0604 -0.0089 0.080 Uiso 1 1 calc R . .
C29 C 0.3155(7) 0.0604(6) 0.0541(3) 0.065(3) Uani 1 1 d . . .
H29 H 0.3624 0.0250 0.0605 0.078 Uiso 1 1 calc R . .
C30 C 0.3014(5) 0.0934(5) 0.0858(3) 0.048(2) Uani 1 1 d . . .
H30 H 0.3402 0.0806 0.1137 0.057 Uiso 1 1 calc R . .
C31 C 0.3682(6) 0.4883(5) 0.1459(3) 0.061(3) Uani 1 1 d . . .
H31A H 0.4287 0.5081 0.1562 0.073 Uiso 1 1 calc R . .
H31B H 0.3337 0.5058 0.1169 0.073 Uiso 1 1 calc R . .
C32 C 0.3298(6) 0.5233(5) 0.1708(3) 0.066(3) Uani 1 1 d . . .
H32A H 0.3237 0.5804 0.1658 0.079 Uiso 1 1 calc R . .
H32B H 0.3710 0.5152 0.2004 0.079 Uiso 1 1 calc R . .
C33 C 0.4707(5) 0.3476(5) 0.1962(2) 0.044(2) Uani 1 1 d . . .
C34 C 0.4705(6) 0.3497(5) 0.2340(3) 0.048(2) Uani 1 1 d . . .
H34 H 0.4198 0.3679 0.2350 0.058 Uiso 1 1 calc R . .
C35 C 0.5428(6) 0.3258(6) 0.2703(3) 0.061(3) Uani 1 1 d . . .
H35 H 0.5412 0.3279 0.2957 0.073 Uiso 1 1 calc R . .
C36 C 0.6171(7) 0.2987(7) 0.2690(3) 0.077(3) Uani 1 1 d . . .
H36 H 0.6661 0.2818 0.2937 0.093 Uiso 1 1 calc R . .
C37 C 0.6211(7) 0.2961(9) 0.2318(3) 0.112(6) Uani 1 1 d . . .
H37 H 0.6718 0.2766 0.2312 0.135 Uiso 1 1 calc R . .
C38 C 0.5464(6) 0.3236(7) 0.1940(3) 0.078(3) Uani 1 1 d . . .
H38 H 0.5487 0.3253 0.1688 0.093 Uiso 1 1 calc R . .
C39 C 0.4040(5) 0.3540(5) 0.1072(2) 0.0376(17) Uani 1 1 d . . .
C40 C 0.4041(5) 0.2741(5) 0.0961(2) 0.0443(19) Uani 1 1 d . . .
H40 H 0.3855 0.2349 0.1085 0.053 Uiso 1 1 calc R . .
C41 C 0.4314(6) 0.2530(6) 0.0672(3) 0.053(2) Uani 1 1 d . . .
H41 H 0.4310 0.1995 0.0603 0.063 Uiso 1 1 calc R . .
C42 C 0.4594(6) 0.3099(6) 0.0482(3) 0.057(2) Uani 1 1 d . . .
H42 H 0.4788 0.2946 0.0291 0.068 Uiso 1 1 calc R . .
C43 C 0.4584(5) 0.3898(6) 0.0577(3) 0.056(3) Uani 1 1 d . . .
H43 H 0.4763 0.4286 0.0448 0.068 Uiso 1 1 calc R . .
C44 C 0.4301(5) 0.4114(5) 0.0870(3) 0.047(2) Uani 1 1 d . . .
H44 H 0.4286 0.4650 0.0932 0.057 Uiso 1 1 calc R . .
C45 C 0.2218(5) 0.5082(5) 0.2088(2) 0.043(2) Uani 1 1 d . . .
C46 C 0.2045(5) 0.4535(5) 0.2325(2) 0.047(2) Uani 1 1 d . . .
H46 H 0.1934 0.4007 0.2237 0.056 Uiso 1 1 calc R . .
C47 C 0.2033(6) 0.4762(6) 0.2694(3) 0.061(3) Uani 1 1 d . . .
H47 H 0.1934 0.4383 0.2856 0.074 Uiso 1 1 calc R . .
C48 C 0.2166(6) 0.5537(7) 0.2817(3) 0.068(3) Uani 1 1 d . . .
H48 H 0.2131 0.5694 0.3056 0.081 Uiso 1 1 calc R . .
C49 C 0.2350(7) 0.6082(6) 0.2592(3) 0.072(3) Uani 1 1 d . . .
H49 H 0.2473 0.6605 0.2689 0.086 Uiso 1 1 calc R . .
C50 C 0.2362(6) 0.5883(6) 0.2221(3) 0.065(3) Uani 1 1 d . . .
H50 H 0.2462 0.6271 0.2064 0.078 Uiso 1 1 calc R . .
C51 C 0.1342(6) 0.5486(4) 0.1229(2) 0.046(2) Uani 1 1 d . . .
C52 C 0.1401(8) 0.5841(6) 0.0893(3) 0.076(3) Uani 1 1 d . . .
H52 H 0.1912 0.5778 0.0863 0.091 Uiso 1 1 calc R . .
C53 C 0.0660(9) 0.6304(6) 0.0593(3) 0.081(4) Uani 1 1 d . . .
H53 H 0.0693 0.6546 0.0369 0.097 Uiso 1 1 calc R . .
C54 C -0.0069(7) 0.6387(6) 0.0636(3) 0.070(3) Uani 1 1 d . . .
H54 H -0.0549 0.6678 0.0436 0.084 Uiso 1 1 calc R . .
C55 C -0.0133(6) 0.6050(5) 0.0973(2) 0.058(3) Uani 1 1 d . . .
H55 H -0.0645 0.6125 0.1002 0.069 Uiso 1 1 calc R . .
C56 C 0.0571(5) 0.5601(5) 0.1266(2) 0.046(2) Uani 1 1 d . . .
H56 H 0.0527 0.5373 0.1491 0.056 Uiso 1 1 calc R . .
C57 C 0.4090(5) 0.0817(5) 0.3473(2) 0.0383(17) Uani 1 1 d . . .
C58 C 0.5449(6) 0.2088(5) 0.3714(3) 0.051(2) Uani 1 1 d . . .
C59 C 0.3133(5) 0.3465(5) 0.3963(3) 0.050(2) Uani 1 1 d . . .
H59A H 0.3194 0.3290 0.4231 0.060 Uiso 1 1 calc R . .
H59B H 0.2977 0.4027 0.3931 0.060 Uiso 1 1 calc R . .
C60 C 0.2380(5) 0.2998(4) 0.3612(3) 0.046(2) Uani 1 1 d . . .
H60A H 0.2253 0.3223 0.3342 0.055 Uiso 1 1 calc R . .
H60B H 0.1842 0.3037 0.3642 0.055 Uiso 1 1 calc R . .
C61 C 0.4296(5) 0.4203(4) 0.3695(2) 0.0356(17) Uani 1 1 d . . .
C62 C 0.4165(5) 0.4954(5) 0.3803(3) 0.051(2) Uani 1 1 d . . .
H62 H 0.3971 0.4993 0.4004 0.062 Uiso 1 1 calc R . .
C63 C 0.4293(5) 0.5658(5) 0.3642(2) 0.046(2) Uani 1 1 d . . .
H63 H 0.4207 0.6152 0.3735 0.055 Uiso 1 1 calc R . .
C64 C 0.4558(6) 0.5589(5) 0.3335(3) 0.053(2) Uani 1 1 d . . .
H64 H 0.4645 0.6047 0.3213 0.064 Uiso 1 1 calc R . .
C65 C 0.4691(6) 0.4871(6) 0.3210(3) 0.063(3) Uani 1 1 d . . .
H65 H 0.4865 0.4838 0.3002 0.076 Uiso 1 1 calc R . .
C66 C 0.4572(6) 0.4172(5) 0.3389(3) 0.052(2) Uani 1 1 d . . .
H66 H 0.4678 0.3680 0.3302 0.063 Uiso 1 1 calc R . .
C67 C 0.5020(6) 0.3578(4) 0.4501(2) 0.0406(19) Uani 1 1 d . . .
C68 C 0.5891(6) 0.3629(6) 0.4592(3) 0.057(2) Uani 1 1 d . . .
H68 H 0.6041 0.3538 0.4379 0.069 Uiso 1 1 calc R . .
C69 C 0.6578(7) 0.3816(6) 0.4998(3) 0.078(4) Uani 1 1 d . . .
H69 H 0.7172 0.3863 0.5056 0.094 Uiso 1 1 calc R . .
C70 C 0.6316(11) 0.3928(8) 0.5309(3) 0.105(5) Uani 1 1 d . . .
H70 H 0.6750 0.4041 0.5582 0.126 Uiso 1 1 calc R . .
C71 C 0.5456(12) 0.3878(12) 0.5226(4) 0.166(9) Uani 1 1 d . . .
H71 H 0.5301 0.3956 0.5438 0.199 Uiso 1 1 calc R . .
C72 C 0.4798(9) 0.3708(8) 0.4817(3) 0.105(5) Uani 1 1 d . . .
H72 H 0.4202 0.3682 0.4758 0.126 Uiso 1 1 calc R . .
C73 C 0.1738(5) 0.1537(5) 0.3178(2) 0.0431(19) Uani 1 1 d . . .
C74 C 0.0904(6) 0.1580(6) 0.3159(3) 0.057(2) Uani 1 1 d . . .
H74 H 0.0836 0.1799 0.3379 0.068 Uiso 1 1 calc R . .
C75 C 0.0182(7) 0.1291(6) 0.2807(3) 0.076(3) Uani 1 1 d . . .
H75 H -0.0375 0.1324 0.2796 0.091 Uiso 1 1 calc R . .
C76 C 0.0223(7) 0.0961(6) 0.2474(3) 0.073(3) Uani 1 1 d . . .
H76 H -0.0285 0.0775 0.2240 0.088 Uiso 1 1 calc R . .
C77 C 0.1035(7) 0.0915(6) 0.2498(2) 0.060(3) Uani 1 1 d . . .
H77 H 0.1088 0.0681 0.2277 0.072 Uiso 1 1 calc R . .
C78 C 0.1796(6) 0.1202(5) 0.2836(2) 0.046(2) Uani 1 1 d . . .
H78 H 0.2345 0.1173 0.2838 0.055 Uiso 1 1 calc R . .
C79 C 0.2605(5) 0.1507(5) 0.4070(2) 0.0373(17) Uani 1 1 d . . .
C80 C 0.2789(5) 0.0707(5) 0.4142(2) 0.046(2) Uani 1 1 d . . .
H80 H 0.2923 0.0413 0.3960 0.055 Uiso 1 1 calc R . .
C81 C 0.2778(6) 0.0325(6) 0.4490(3) 0.059(2) Uani 1 1 d . . .
H81 H 0.2901 -0.0217 0.4536 0.071 Uiso 1 1 calc R . .
C82 C 0.2589(6) 0.0752(6) 0.4752(3) 0.057(3) Uani 1 1 d . . .
H82 H 0.2574 0.0501 0.4978 0.068 Uiso 1 1 calc R . .
C83 C 0.2415(6) 0.1563(7) 0.4689(3) 0.059(3) Uani 1 1 d . . .
H83 H 0.2301 0.1855 0.4878 0.071 Uiso 1 1 calc R . .
C84 C 0.2413(5) 0.1942(5) 0.4344(3) 0.050(2) Uani 1 1 d . . .
H84 H 0.2283 0.2483 0.4298 0.060 Uiso 1 1 calc R . .
O1 O 0.4005(4) 0.0180(4) 0.33556(18) 0.0578(16) Uani 1 1 d . . .
O2 O 0.6120(4) 0.2126(4) 0.3710(2) 0.072(2) Uani 1 1 d . . .
F1 F 0.8964(6) 0.0940(4) 0.1398(3) 0.131(3) Uani 1 1 d . . .
F2 F 0.8815(8) -0.0725(5) 0.0989(2) 0.176(5) Uani 1 1 d . . .
F3 F 0.8745(6) 0.0570(5) 0.0789(2) 0.152(4) Uani 1 1 d . . .
F4 F 0.9031(6) -0.0333(4) 0.1596(2) 0.116(3) Uani 1 1 d . . .
F5 F 0.9917(4) 0.0160(4) 0.1368(3) 0.112(3) Uani 1 1 d . . .
F6 F 0.7887(5) 0.0083(7) 0.1032(4) 0.252(8) Uani 1 1 d . . .
P1 P 0.05908(12) 0.30118(11) 0.12493(6) 0.0302(4) Uani 1 1 d . . .
P2 P 0.21119(12) 0.18729(11) 0.11822(5) 0.0312(4) Uani 1 1 d . . .
P3 P 0.37113(13) 0.37763(12) 0.14700(6) 0.0361(4) Uani 1 1 d . . .
P4 P 0.22026(13) 0.48204(11) 0.15944(7) 0.0387(5) Uani 1 1 d . . .
P5 P 0.41997(13) 0.33409(11) 0.39626(6) 0.0327(4) Uani 1 1 d . . .
P6 P 0.26992(13) 0.19539(12) 0.36333(6) 0.0336(4) Uani 1 1 d . . .
P7 P 0.88917(18) 0.00946(16) 0.11874(8) 0.0656(8) Uani 1 1 d . . .
I1 I 0.16367(3) 0.38143(3) 0.054748(14) 0.04205(13) Uani 1 1 d . . .
I2 I 0.51565(4) 0.13440(3) 0.449340(14) 0.04448(14) Uani 1 1 d . . .
W1 W 0.217720(18) 0.335291(16) 0.138734(8) 0.02608(7) Uani 1 1 d . . .
W2 W 0.420996(19) 0.197361(17) 0.366368(8) 0.02903(8) Uani 1 1 d . . .
O3 O 0.7119(10) 0.2677(10) 0.1636(4) 0.173(5) Uani 1 1 d . . .
C85 C 0.7604(15) 0.2312(11) 0.1488(7) 0.178(9) Uani 1 1 d . . .
H85A H 0.8228 0.2320 0.1700 0.213 Uiso 1 1 calc R . .
H85B H 0.7417 0.1760 0.1428 0.213 Uiso 1 1 calc R . .
C86 C 0.7518(17) 0.2661(12) 0.1143(6) 0.182(10) Uani 1 1 d . . .
H86A H 0.7111 0.2357 0.0898 0.219 Uiso 1 1 calc R . .
H86B H 0.8093 0.2688 0.1147 0.219 Uiso 1 1 calc R . .
C87 C 0.7166(10) 0.3466(13) 0.1124(6) 0.154(9) Uani 1 1 d . . .
H87A H 0.7595 0.3872 0.1149 0.185 Uiso 1 1 calc R . .
H87B H 0.6610 0.3551 0.0868 0.185 Uiso 1 1 calc R . .
C88 C 0.7033(11) 0.3445(11) 0.1481(7) 0.141(7) Uani 1 1 d . . .
H88A H 0.7466 0.3790 0.1697 0.169 Uiso 1 1 calc R . .
H88B H 0.6440 0.3646 0.1407 0.169 Uiso 1 1 calc R . .
O4 O 0.1456(11) 0.9407(8) 0.0928(5) 0.176(5) Uani 1 1 d . . .
C89 C 0.0745(15) 0.9327(16) 0.0496(7) 0.207(11) Uani 1 1 d . . .
H89A H 0.0715 0.9810 0.0342 0.248 Uiso 1 1 calc R . .
H89B H 0.0177 0.9265 0.0496 0.248 Uiso 1 1 calc R . .
C90 C 0.0886(15) 0.8639(15) 0.0279(7) 0.213(12) Uani 1 1 d . . .
H90A H 0.0767 0.8774 -0.0004 0.255 Uiso 1 1 calc R . .
H90B H 0.0522 0.8186 0.0270 0.255 Uiso 1 1 calc R . .
C91 C 0.1862(15) 0.8489(16) 0.0563(7) 0.209(12) Uani 1 1 d . . .
H91A H 0.1956 0.7925 0.0630 0.251 Uiso 1 1 calc R . .
H91B H 0.2200 0.8635 0.0419 0.251 Uiso 1 1 calc R . .
C92 C 0.2176(13) 0.8939(13) 0.0942(8) 0.182(10) Uani 1 1 d . . .
H92A H 0.2662 0.9285 0.0973 0.219 Uiso 1 1 calc R . .
H92B H 0.2400 0.8581 0.1182 0.219 Uiso 1 1 calc R . .
C93A C 0.933(2) 0.3535(15) 0.3317(5) 0.081(12) Uani 0.25 1 d PD A 1
H93A H 0.9264 0.3995 0.3464 0.098 Uiso 0.25 1 calc PR A 1
H93B H 0.9927 0.3517 0.3349 0.098 Uiso 0.25 1 calc PR A 1
C93B C 0.873(3) 0.3624(9) 0.3309(5) 0.081(12) Uani 0.25 1 d PD A 2
H93C H 0.8198 0.3780 0.3325 0.098 Uiso 0.25 1 calc PR A 2
H93D H 0.9209 0.4001 0.3464 0.098 Uiso 0.25 1 calc PR A 2
Cl1 Cl 0.8534(5) 0.3518(6) 0.2803(2) 0.133(3) Uani 0.50 1 d PD . .
Cl2 Cl 0.9043(9) 0.2662(5) 0.3474(3) 0.183(5) Uani 0.50 1 d PD . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 '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
C2 C1 W1 177.6(6) . . ?
C3 C2 C1 175.6(8) . . ?
C2 C3 C4 178.5(8) . . ?
C3 C4 W2 177.1(6) . . ?
C6 C5 P1 109.5(5) . . ?
C6 C5 H5A 109.8 . . ?
P1 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
P1 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 P2 111.3(5) . . ?
C5 C6 H6A 109.4 . . ?
P2 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
P2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C12 118.7(7) . . ?
C8 C7 P1 121.0(6) . . ?
C12 C7 P1 120.3(5) . . ?
C7 C8 C9 119.7(8) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 122.5(8) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 117.0(9) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
C10 C11 C12 122.0(8) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C18 C13 C14 119.2(7) . . ?
C18 C13 P1 121.9(6) . . ?
C14 C13 P1 118.5(5) . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.9(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.7(8) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C24 C19 C20 118.1(8) . . ?
C24 C19 P2 124.2(6) . . ?
C20 C19 P2 117.5(6) . . ?
C19 C20 C21 121.2(10) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 119.1(10) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 121.2(10) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.3(11) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.1(9) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C30 C25 C26 117.6(8) . . ?
C30 C25 P2 122.0(6) . . ?
C26 C25 P2 120.3(6) . . ?
C27 C26 C25 123.0(9) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 118.1(9) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C27 C28 C29 120.9(9) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 118.8(9) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C25 C30 C29 121.5(8) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 P3 113.8(7) . . ?
C32 C31 H31A 108.8 . . ?
P3 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
P3 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 P4 114.1(7) . . ?
C31 C32 H32A 108.7 . . ?
P4 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
P4 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C38 120.2(8) . . ?
C34 C33 P3 121.4(6) . . ?
C38 C33 P3 118.4(7) . . ?
C33 C34 C35 121.9(8) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 119.3(9) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 121.1(10) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 119.4(9) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 118.0(9) . . ?
C33 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C40 C39 C44 117.8(7) . . ?
C40 C39 P3 118.6(6) . . ?
C44 C39 P3 123.6(6) . . ?
C41 C40 C39 120.8(8) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 121.1(9) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 119.8(8) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.1(8) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 121.4(8) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C50 118.6(8) . . ?
C46 C45 P4 122.5(6) . . ?
C50 C45 P4 118.8(7) . . ?
C45 C46 C47 121.0(8) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 119.8(10) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 120.0(10) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 121.9(10) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C45 118.6(10) . . ?
C49 C50 H50 120.7 . . ?
C45 C50 H50 120.7 . . ?
C56 C51 C52 118.7(8) . . ?
C56 C51 P4 119.1(6) . . ?
C52 C51 P4 122.0(7) . . ?
C51 C52 C53 119.2(10) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 120.1(9) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 121.4(9) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C56 C55 C54 119.5(9) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C51 121.0(8) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
O1 C57 W2 178.1(8) . . ?
O2 C58 W2 174.4(8) . . ?
C60 C59 P5 112.6(6) . . ?
C60 C59 H59A 109.1 . . ?
P5 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
P5 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 P6 110.0(5) . . ?
C59 C60 H60A 109.7 . . ?
P6 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
P6 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 C66 114.9(7) . . ?
C62 C61 P5 121.5(6) . . ?
C66 C61 P5 123.4(6) . . ?
C61 C62 C63 126.3(9) . . ?
C61 C62 H62 116.9 . . ?
C63 C62 H62 116.9 . . ?
C62 C63 C64 116.1(8) . . ?
C62 C63 H63 121.9 . . ?
C64 C63 H63 121.9 . . ?
C65 C64 C63 120.9(8) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 121.0(9) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 120.8(8) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C68 C67 C72 118.7(9) . . ?
C68 C67 P5 118.0(6) . . ?
C72 C67 P5 123.3(8) . . ?
C67 C68 C69 122.6(10) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C70 C69 C68 116.2(11) . . ?
C70 C69 H69 121.9 . . ?
C68 C69 H69 121.9 . . ?
C71 C70 C69 122.2(11) . . ?
C71 C70 H70 118.9 . . ?
C69 C70 H70 118.9 . . ?
C70 C71 C72 119.4(13) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C67 C72 C71 120.8(13) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C78 118.1(8) . . ?
C74 C73 P6 118.9(7) . . ?
C78 C73 P6 122.9(6) . . ?
C75 C74 C73 118.2(10) . . ?
C75 C74 H74 120.9 . . ?
C73 C74 H74 120.9 . . ?
C76 C75 C74 124.7(11) . . ?
C76 C75 H75 117.7 . . ?
C74 C75 H75 117.7 . . ?
C77 C76 C75 116.6(9) . . ?
C77 C76 H76 121.7 . . ?
C75 C76 H76 121.7 . . ?
C76 C77 C78 122.7(10) . . ?
C76 C77 H77 118.7 . . ?
C78 C77 H77 118.7 . . ?
C77 C78 C73 119.7(9) . . ?
C77 C78 H78 120.1 . . ?
C73 C78 H78 120.1 . . ?
C80 C79 C84 119.2(7) . . ?
C80 C79 P6 117.4(6) . . ?
C84 C79 P6 123.3(6) . . ?
C79 C80 C81 120.7(8) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C82 C81 C80 119.4(9) . . ?
C82 C81 H81 120.3 . . ?
C80 C81 H81 120.3 . . ?
C81 C82 C83 120.8(8) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C82 C83 C84 120.1(9) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C79 C84 C83 119.7(9) . . ?
C79 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C7 P1 C5 103.1(3) . . ?
C7 P1 C13 102.9(3) . . ?
C5 P1 C13 105.3(3) . . ?
C7 P1 W1 117.2(2) . . ?
C5 P1 W1 104.0(3) . . ?
C13 P1 W1 122.3(2) . . ?
C25 P2 C19 103.8(3) . . ?
C25 P2 C6 101.7(4) . . ?
C19 P2 C6 104.3(4) . . ?
C25 P2 W1 127.9(3) . . ?
C19 P2 W1 111.2(2) . . ?
C6 P2 W1 105.4(2) . . ?
C39 P3 C33 102.6(4) . . ?
C39 P3 C31 102.4(4) . . ?
C33 P3 C31 107.2(4) . . ?
C39 P3 W1 121.3(2) . . ?
C33 P3 W1 116.8(3) . . ?
C31 P3 W1 105.0(3) . . ?
C51 P4 C45 101.4(3) . . ?
C51 P4 C32 108.2(4) . . ?
C45 P4 C32 98.3(4) . . ?
C51 P4 W1 118.7(3) . . ?
C45 P4 W1 120.4(3) . . ?
C32 P4 W1 107.6(3) . . ?
C61 P5 C67 100.5(3) . . ?
C61 P5 C59 104.6(4) . . ?
C67 P5 C59 103.5(4) . . ?
C61 P5 W2 118.6(3) . . ?
C67 P5 W2 119.7(3) . . ?
C59 P5 W2 108.0(3) . . ?
C79 P6 C73 102.5(3) . . ?
C79 P6 C60 106.6(4) . . ?
C73 P6 C60 102.0(4) . . ?
C79 P6 W2 118.2(2) . . ?
C73 P6 W2 120.3(3) . . ?
C60 P6 W2 105.4(3) . . ?
F6 P7 F2 89.0(7) . . ?
F6 P7 F5 175.6(8) . . ?
F2 P7 F5 95.3(6) . . ?
F6 P7 F4 89.2(6) . . ?
F2 P7 F4 88.4(4) . . ?
F5 P7 F4 89.8(4) . . ?
F6 P7 F3 90.2(6) . . ?
F2 P7 F3 94.9(5) . . ?
F5 P7 F3 90.6(5) . . ?
F4 P7 F3 176.6(5) . . ?
F6 P7 F1 90.5(7) . . ?
F2 P7 F1 179.1(5) . . ?
F5 P7 F1 85.2(4) . . ?
F4 P7 F1 90.9(4) . . ?
F3 P7 F1 85.8(5) . . ?
C1 W1 P1 88.4(2) . . ?
C1 W1 P4 92.6(2) . . ?
P1 W1 P4 98.19(6) . . ?
C1 W1 P3 96.3(2) . . ?
P1 W1 P3 175.02(6) . . ?
P4 W1 P3 79.91(6) . . ?
C1 W1 P2 86.9(2) . . ?
P1 W1 P2 80.22(6) . . ?
P4 W1 P2 178.36(7) . . ?
P3 W1 P2 101.70(6) . . ?
C1 W1 I1 176.0(2) . . ?
P1 W1 I1 94.18(4) . . ?
P4 W1 I1 90.14(5) . . ?
P3 W1 I1 81.26(5) . . ?
P2 W1 I1 90.41(4) . . ?
C4 W2 C58 92.4(3) . . ?
C4 W2 C57 90.5(3) . . ?
C58 W2 C57 93.1(3) . . ?
C4 W2 P6 88.4(2) . . ?
C58 W2 P6 174.8(3) . . ?
C57 W2 P6 92.0(2) . . ?
C4 W2 P5 94.6(2) . . ?
C58 W2 P5 95.2(2) . . ?
C57 W2 P5 170.1(2) . . ?
P6 W2 P5 79.57(6) . . ?
C4 W2 I2 174.3(2) . . ?
C58 W2 I2 83.9(2) . . ?
C57 W2 I2 85.4(2) . . ?
P6 W2 I2 95.66(4) . . ?
P5 W2 I2 90.07(4) . . ?
C85 O3 C88 103.5(13) . . ?
C86 C85 O3 111.3(17) . . ?
C86 C85 H85A 109.4 . . ?
O3 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
O3 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 C87 108.2(16) . . ?
C85 C86 H86A 110.1 . . ?
C87 C86 H86A 110.1 . . ?
C85 C86 H86B 110.1 . . ?
C87 C86 H86B 110.1 . . ?
H86A C86 H86B 108.4 . . ?
C88 C87 C86 100.0(14) . . ?
C88 C87 H87A 111.8 . . ?
C86 C87 H87A 111.8 . . ?
C88 C87 H87B 111.8 . . ?
C86 C87 H87B 111.8 . . ?
H87A C87 H87B 109.5 . . ?
O3 C88 C87 111.2(15) . . ?
O3 C88 H88A 109.4 . . ?
C87 C88 H88A 109.4 . . ?
O3 C88 H88B 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C92 O4 C89 104.3(17) . . ?
O4 C89 C90 112.3(19) . . ?
O4 C89 H89A 109.1 . . ?
C90 C89 H89A 109.1 . . ?
O4 C89 H89B 109.1 . . ?
C90 C89 H89B 109.1 . . ?
H89A C89 H89B 107.9 . . ?
C89 C90 C91 99.9(18) . . ?
C89 C90 H90A 111.8 . . ?
C91 C90 H90A 111.8 . . ?
C89 C90 H90B 111.8 . . ?
C91 C90 H90B 111.8 . . ?
H90A C90 H90B 109.5 . . ?
C92 C91 C90 111.0(19) . . ?
C92 C91 H91A 109.4 . . ?
C90 C91 H91A 109.4 . . ?
C92 C91 H91B 109.4 . . ?
C90 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C91 C92 O4 109.2(19) . . ?
C91 C92 H92A 109.8 . . ?
O4 C92 H92A 109.8 . . ?
C91 C92 H92B 109.8 . . ?
O4 C92 H92B 109.8 . . ?
H92A C92 H92B 108.3 . . ?
Cl1 C93A Cl2 98.4(8) . . ?
Cl1 C93A H93A 112.1 . . ?
Cl2 C93A H93A 112.1 . . ?
Cl1 C93A H93B 112.1 . . ?
Cl2 C93A H93B 112.1 . . ?
H93A C93A H93B 109.7 . . ?
Cl1 C93B Cl2 98.5(8) . . ?
Cl1 C93B H93C 112.1 . . ?
Cl2 C93B H93C 112.1 . . ?
Cl1 C93B H93D 112.1 . . ?
Cl2 C93B H93D 112.1 . . ?
H93C C93B H93D 109.7 . . ?
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
C1 C2 1.359(9) . ?
C1 W1 1.827(6) . ?
C2 C3 1.255(9) . ?
C3 C4 1.345(9) . ?
C4 W2 1.838(6) . ?
C5 C6 1.526(10) . ?
C5 P1 1.827(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 P2 1.836(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.377(10) . ?
C7 C12 1.401(10) . ?
C7 P1 1.811(8) . ?
C8 C9 1.388(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.383(10) . ?
C13 C14 1.391(9) . ?
C13 P1 1.838(7) . ?
C14 C15 1.389(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.350(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.384(12) . ?
C19 C20 1.393(11) . ?
C19 P2 1.827(7) . ?
C20 C21 1.399(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.345(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.413(13) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.374(11) . ?
C25 C26 1.387(11) . ?
C25 P2 1.823(8) . ?
C26 C27 1.376(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.462(12) . ?
C31 P3 1.855(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 P4 1.839(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.366(11) . ?
C33 C38 1.384(12) . ?
C33 P3 1.851(8) . ?
C34 C35 1.367(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.362(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.430(14) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.397(11) . ?
C39 C44 1.398(11) . ?
C39 P3 1.813(8) . ?
C40 C41 1.372(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.400(12) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.374(11) . ?
C45 C50 1.409(11) . ?
C45 P4 1.824(8) . ?
C46 C47 1.397(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.357(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.353(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.389(13) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.389(11) . ?
C51 C52 1.397(11) . ?
C51 P4 1.816(8) . ?
C52 C53 1.439(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.324(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.392(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.385(11) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 O1 1.132(9) . ?
C57 W2 2.036(8) . ?
C58 O2 1.146(10) . ?
C58 W2 2.032(9) . ?
C59 C60 1.524(11) . ?
C59 P5 1.822(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 P6 1.823(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.367(11) . ?
C61 C66 1.388(10) . ?
C61 P5 1.788(7) . ?
C62 C63 1.376(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.384(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.341(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.398(11) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.356(12) . ?
C67 C72 1.378(12) . ?
C67 P5 1.821(7) . ?
C68 C69 1.411(11) . ?
C68 H68 0.9300 . ?
C69 C70 1.401(16) . ?
C69 H69 0.9300 . ?
C70 C71 1.35(2) . ?
C70 H70 0.9300 . ?
C71 C72 1.396(16) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.384(11) . ?
C73 C78 1.400(11) . ?
C73 P6 1.822(8) . ?
C74 C75 1.372(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.354(15) . ?
C75 H75 0.9300 . ?
C76 C77 1.341(14) . ?
C76 H76 0.9300 . ?
C77 C78 1.379(11) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.373(11) . ?
C79 C84 1.386(11) . ?
C79 P6 1.818(8) . ?
C80 C81 1.418(11) . ?
C80 H80 0.9300 . ?
C81 C82 1.338(12) . ?
C81 H81 0.9300 . ?
C82 C83 1.388(13) . ?
C82 H82 0.9300 . ?
C83 C84 1.396(12) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
F1 P7 1.585(8) . ?
F2 P7 1.526(8) . ?
F3 P7 1.557(7) . ?
F4 P7 1.555(7) . ?
F5 P7 1.547(6) . ?
F6 P7 1.523(9) . ?
P1 W1 2.5598(19) . ?
P2 W1 2.5764(18) . ?
P3 W1 2.5752(19) . ?
P4 W1 2.5653(19) . ?
P5 W2 2.5366(19) . ?
P6 W2 2.513(2) . ?
I1 W1 2.8291(5) . ?
I2 W2 2.8500(5) . ?
O3 C85 1.323(17) . ?
O3 C88 1.38(2) . ?
C85 C86 1.321(19) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.46(2) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.41(2) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
O4 C92 1.434(19) . ?
O4 C89 1.460(19) . ?
C89 C90 1.47(3) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C91 1.50(2) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C92 1.43(2) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93A Cl1 1.701(10) . ?
C93A Cl2 1.717(10) . ?
C93A H93A 0.9700 . ?
C93A H93B 0.9700 . ?
C93B Cl1 1.702(10) . ?
C93B Cl2 1.713(10) . ?
C93B H93C 0.9700 . ?
C93B H93D 0.9700 . ?
