#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/99/2209946.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209946
loop_
_publ_author_name
'Ellis, Bobby D.'
'Macdonald, Charles L. B.'
_publ_section_title
;
 Redetermination of an acyclic triphosphenium tetrachloroaluminate salt
 at 173K
;
_journal_coeditor_code           LH2136
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1869
_journal_page_last               m1870
_journal_paper_doi               10.1107/S160053680602722X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C36 H30 P3) [Al Cl4], 0.5C H2 Cl2'
_chemical_formula_moiety         'C36 H30 P3 +, Cl4 Al -, 0.5C H2 Cl2'
_chemical_formula_sum            'C73 H62 Al2 Cl10 P6'
_chemical_formula_weight         766.76
_chemical_melting_point          78
_chemical_name_common
;
[(Ph3P)2P +] [AlCl4 -] . 0.5 CH2Cl2
;
_chemical_name_systematic
;
1,1,1,3,3,3-hexaphenyltriphosphenium tetrachloroaluminate dichloromethane
hemisolvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.283(5)
_cell_length_b                   9.2443(13)
_cell_length_c                   23.979(4)
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.22
_cell_volume                     7378(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material
'SHELXTL, PLATON (Spek, 2003) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79631
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.563
_refine_diff_density_min         -0.615
_refine_ls_abs_structure_details 'Flack (1983), 8081 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         16737
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0795P)²+1.5731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                14199
_reflns_number_total             16737
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2136.cif
_cod_data_source_block           I
_cod_database_code               2209946
_cod_database_fobs_code          2209946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
P P1 0.11889(2) 0.16432(9) 0.38841(4) 0.02138(17) Uani d . 1
P P2 0.17365(2) 0.27356(9) 0.36996(4) 0.02369(17) Uani d . 1
P P3 0.18304(2) 0.21808(9) 0.28495(3) 0.02099(17) Uani d . 1
C C11 0.10915(10) 0.2199(4) 0.45975(14) 0.0291(7) Uani d . 1
C C12 0.07287(13) 0.1854(7) 0.48336(19) 0.0646(17) Uani d . 1
H H12 0.0540 0.1295 0.4629 0.078 Uiso calc R 1
C C13 0.06347(15) 0.2312(9) 0.5368(2) 0.079(2) Uani d . 1
H H13 0.0383 0.2060 0.5529 0.095 Uiso calc R 1
C C14 0.08979(14) 0.3111(6) 0.56577(18) 0.0615(15) Uani d . 1
H H14 0.0829 0.3450 0.6019 0.074 Uiso calc R 1
C C15 0.12609(15) 0.3436(7) 0.5438(2) 0.0668(16) Uani d . 1
H H15 0.1450 0.3970 0.5651 0.080 Uiso calc R 1
C C16 0.13567(13) 0.2988(5) 0.49000(18) 0.0497(11) Uani d . 1
H H16 0.1610 0.3237 0.4744 0.060 Uiso calc R 1
C C21 0.07490(10) 0.2191(4) 0.34941(14) 0.0255(7) Uani d . 1
C C22 0.04369(10) 0.1276(4) 0.33589(15) 0.0281(7) Uani d . 1
H H22 0.0452 0.0280 0.3454 0.034 Uiso calc R 1
C C23 0.01015(11) 0.1800(5) 0.30851(16) 0.0350(8) Uani d . 1
H H23 -0.0112 0.1162 0.2993 0.042 Uiso calc R 1
C C24 0.00757(11) 0.3241(5) 0.29444(17) 0.0388(9) Uani d . 1
H H24 -0.0153 0.3596 0.2751 0.047 Uiso calc R 1
C C25 0.03860(12) 0.4172(4) 0.30868(18) 0.0393(9) Uani d . 1
H H25 0.0366 0.5171 0.2998 0.047 Uiso calc R 1
C C26 0.07213(11) 0.3660(4) 0.33551(16) 0.0316(8) Uani d . 1
H H26 0.0935 0.4300 0.3447 0.038 Uiso calc R 1
C C31 0.12372(10) -0.0305(3) 0.38793(16) 0.0268(7) Uani d . 1
C C32 0.14233(11) -0.0946(4) 0.43384(18) 0.0363(9) Uani d . 1
H H32 0.1484 -0.0388 0.4660 0.044 Uiso calc R 1
C C33 0.15184(12) -0.2404(4) 0.4321(2) 0.0466(11) Uani d . 1
H H33 0.1645 -0.2846 0.4633 0.056 Uiso calc R 1
C C34 0.14311(12) -0.3212(4) 0.3859(2) 0.0509(12) Uani d . 1
H H34 0.1500 -0.4210 0.3852 0.061 Uiso calc R 1
C C35 0.12462(12) -0.2604(4) 0.3404(2) 0.0426(11) Uani d . 1
H H35 0.1183 -0.3177 0.3087 0.051 Uiso calc R 1
C C36 0.11504(11) -0.1117(4) 0.34136(17) 0.0312(8) Uani d . 1
H H36 0.1026 -0.0678 0.3100 0.037 Uiso calc R 1
C C41 0.22829(10) 0.3184(3) 0.26770(15) 0.0246(7) Uani d . 1
C C42 0.25175(11) 0.3851(4) 0.30814(16) 0.0309(8) Uani d . 1
H H42 0.2440 0.3814 0.3462 0.037 Uiso calc R 1
C C43 0.28662(11) 0.4573(4) 0.29272(18) 0.0377(9) Uani d . 1
H H43 0.3029 0.5013 0.3205 0.045 Uiso calc R 1
C C44 0.29774(12) 0.4655(5) 0.23778(19) 0.0423(10) Uani d . 1
H H44 0.3214 0.5165 0.2276 0.051 Uiso calc R 1
C C45 0.27468(13) 0.3999(5) 0.19727(18) 0.0460(10) Uani d . 1
H H45 0.2825 0.4050 0.1592 0.055 Uiso calc R 1
C C46 0.23980(12) 0.3257(4) 0.21255(16) 0.0380(9) Uani d . 1
H H46 0.2239 0.2801 0.1847 0.046 Uiso calc R 1
C C51 0.14425(10) 0.2805(4) 0.23838(14) 0.0274(7) Uani d . 1
C C52 0.11341(10) 0.1903(4) 0.22058(15) 0.0320(8) Uani d . 1
H H52 0.1141 0.0898 0.2288 0.038 Uiso calc R 1
C C53 0.08139(11) 0.2489(6) 0.19055(16) 0.0437(11) Uani d . 1
H H53 0.0600 0.1880 0.1789 0.052 Uiso calc R 1
C C54 0.08052(14) 0.3910(6) 0.17785(18) 0.0529(13) Uani d . 1
H H54 0.0587 0.4292 0.1570 0.063 Uiso calc R 1
C C55 0.11121(14) 0.4815(5) 0.19499(18) 0.0489(12) Uani d . 1
H H55 0.1104 0.5814 0.1858 0.059 Uiso calc R 1
C C56 0.14320(12) 0.4271(4) 0.22558(16) 0.0350(8) Uani d . 1
H H56 0.1642 0.4894 0.2377 0.042 Uiso calc R 1
C C61 0.19467(10) 0.0308(3) 0.27021(14) 0.0231(7) Uani d . 1
C C62 0.21264(10) -0.0504(4) 0.31220(16) 0.0283(7) Uani d . 1
H H62 0.2164 -0.0098 0.3482 0.034 Uiso calc R 1
C C63 0.22501(11) -0.1907(4) 0.30128(18) 0.0365(9) Uani d . 1
H H63 0.2375 -0.2459 0.3299 0.044 Uiso calc R 1
C C64 0.21939(13) -0.2499(4) 0.2499(2) 0.0428(10) Uani d . 1
H H64 0.2277 -0.3466 0.2430 0.051 Uiso calc R 1
C C65 0.20173(13) -0.1706(4) 0.20783(17) 0.0383(9) Uani d . 1
H H65 0.1979 -0.2127 0.1721 0.046 Uiso calc R 1
C C66 0.18952(11) -0.0287(4) 0.21771(16) 0.0301(7) Uani d . 1
H H66 0.1778 0.0268 0.1886 0.036 Uiso calc R 1
P P4 0.36908(2) 0.06748(8) 0.36631(4) 0.02066(16) Uani d . 1
P P5 0.42529(3) -0.03321(9) 0.38430(4) 0.02447(18) Uani d . 1
P P6 0.43559(2) 0.03042(9) 0.46852(3) 0.02224(17) Uani d . 1
C C71 0.35748(10) 0.0006(3) 0.29704(14) 0.0250(7) Uani d . 1
C C72 0.32091(11) 0.0407(4) 0.27369(16) 0.0342(8) Uani d . 1
H H72 0.3041 0.1085 0.2922 0.041 Uiso calc R 1
C C73 0.30925(12) -0.0182(5) 0.22370(18) 0.0421(10) Uani d . 1
H H73 0.2844 0.0098 0.2075 0.051 Uiso calc R 1
C C74 0.33322(14) -0.1175(5) 0.19673(17) 0.0449(10) Uani d . 1
H H74 0.3244 -0.1600 0.1628 0.054 Uiso calc R 1
C C75 0.37005(14) -0.1554(5) 0.21885(18) 0.0471(10) Uani d . 1
H H75 0.3869 -0.2219 0.1997 0.056 Uiso calc R 1
C C76 0.38237(12) -0.0961(4) 0.26898(16) 0.0373(9) Uani d . 1
H H76 0.4078 -0.1214 0.2842 0.045 Uiso calc R 1
C C81 0.37166(9) 0.2623(3) 0.36353(16) 0.0250(7) Uani d . 1
C C82 0.36258(11) 0.3483(4) 0.40940(15) 0.0295(7) Uani d . 1
H H82 0.3511 0.3064 0.4419 0.035 Uiso calc R 1
C C83 0.37031(12) 0.4953(4) 0.40746(17) 0.0353(9) Uani d . 1
H H83 0.3637 0.5548 0.4384 0.042 Uiso calc R 1
C C84 0.38754(12) 0.5550(4) 0.3609(2) 0.0396(9) Uani d . 1
H H84 0.3934 0.6555 0.3601 0.048 Uiso calc R 1
C C85 0.39656(11) 0.4698(4) 0.31472(18) 0.0371(9) Uani d . 1
H H85 0.4081 0.5123 0.2824 0.044 Uiso calc R 1
C C86 0.38880(10) 0.3257(4) 0.31616(15) 0.0280(7) Uani d . 1
H H86 0.3951 0.2673 0.2847 0.034 Uiso calc R 1
C C91 0.32601(10) 0.0126(4) 0.40740(14) 0.0235(7) Uani d . 1
C C92 0.32485(11) -0.1302(4) 0.42480(16) 0.0331(8) Uani d . 1
H H92 0.3472 -0.1917 0.4178 0.040 Uiso calc R 1
C C93 0.29169(12) -0.1835(4) 0.45209(18) 0.0415(10) Uani d . 1
H H93 0.2908 -0.2821 0.4633 0.050 Uiso calc R 1
C C94 0.25958(12) -0.0931(5) 0.46319(17) 0.0424(10) Uani d . 1
H H94 0.2368 -0.1297 0.4824 0.051 Uiso calc R 1
C C95 0.26037(11) 0.0499(5) 0.44657(17) 0.0376(9) Uani d . 1
H H95 0.2384 0.1118 0.4550 0.045 Uiso calc R 1
C C96 0.29332(10) 0.1031(4) 0.41746(15) 0.0288(7) Uani d . 1
H H96 0.2936 0.2003 0.4046 0.035 Uiso calc R 1
C C101 0.48169(10) -0.0643(4) 0.48554(15) 0.0283(7) Uani d . 1
C C102 0.50605(11) -0.1210(5) 0.44452(17) 0.0398(9) Uani d . 1
H H102 0.4986 -0.1119 0.4064 0.048 Uiso calc R 1
C C103 0.54140(13) -0.1913(5) 0.4588(2) 0.0523(12) Uani d . 1
H H103 0.5583 -0.2295 0.4305 0.063 Uiso calc R 1
C C104 0.55179(14) -0.2054(6) 0.5135(2) 0.0582(13) Uani d . 1
H H104 0.5760 -0.2538 0.5233 0.070 Uiso calc R 1
C C105 0.52740(15) -0.1499(6) 0.5544(2) 0.0671(16) Uani d . 1
H H105 0.5347 -0.1600 0.5925 0.081 Uiso calc R 1
C C106 0.49298(14) -0.0808(5) 0.54078(18) 0.0489(11) Uani d . 1
H H106 0.4763 -0.0431 0.5695 0.059 Uiso calc R 1
C C111 0.44602(10) 0.2202(3) 0.48190(15) 0.0254(7) Uani d . 1
C C112 0.44415(12) 0.2780(4) 0.53574(16) 0.0356(8) Uani d . 1
H H112 0.4347 0.2205 0.5659 0.043 Uiso calc R 1
C C113 0.45598(13) 0.4183(4) 0.54479(19) 0.0429(10) Uani d . 1
H H113 0.4554 0.4571 0.5815 0.051 Uiso calc R 1
C C114 0.46850(13) 0.5019(4) 0.5016(2) 0.0435(10) Uani d . 1
H H114 0.4759 0.5997 0.5081 0.052 Uiso calc R 1
C C115 0.47060(11) 0.4464(4) 0.44829(18) 0.0364(8) Uani d . 1
H H115 0.4798 0.5053 0.4184 0.044 Uiso calc R 1
C C116 0.45934(10) 0.3042(4) 0.43838(15) 0.0292(7) Uani d . 1
H H116 0.4608 0.2652 0.4018 0.035 Uiso calc R 1
C C121 0.39784(10) -0.0314(4) 0.51676(15) 0.0283(7) Uani d . 1
C C122 0.39658(13) -0.1779(4) 0.52993(17) 0.0403(9) Uani d . 1
H H122 0.4172 -0.2407 0.5171 0.048 Uiso calc R 1
C C123 0.36568(16) -0.2318(6) 0.5615(2) 0.0560(14) Uani d . 1
H H123 0.3653 -0.3313 0.5714 0.067 Uiso calc R 1
C C124 0.33555(15) -0.1427(7) 0.57853(19) 0.0620(15) Uani d . 1
H H124 0.3138 -0.1816 0.5994 0.074 Uiso calc R 1
C C125 0.33593(12) 0.0044(6) 0.56606(18) 0.0495(11) Uani d . 1
H H125 0.3151 0.0660 0.5789 0.059 Uiso calc R 1
C C126 0.36732(11) 0.0591(5) 0.53457(16) 0.0372(9) Uani d . 1
H H126 0.3679 0.1590 0.5252 0.045 Uiso calc R 1
Cl Cl1 0.26207(4) 1.11194(13) 0.08992(5) 0.0552(3) Uani d . 1
Cl Cl2 0.26741(3) 0.73508(12) 0.07842(5) 0.0477(3) Uani d . 1
Cl Cl3 0.25535(4) 0.95393(13) -0.03950(5) 0.0578(3) Uani d . 1
Cl Cl4 0.17718(3) 0.91235(13) 0.05536(6) 0.0534(3) Uani d . 1
Al Al1 0.24093(4) 0.92705(13) 0.04639(5) 0.0363(3) Uani d . 1
Cl Cl5 -0.00950(3) 0.79118(11) 0.30126(4) 0.0442(2) Uani d . 1
Cl Cl6 -0.01484(3) 0.60484(13) 0.17636(5) 0.0522(3) Uani d . 1
Cl Cl7 0.06505(3) 0.83930(12) 0.20048(5) 0.0494(3) Uani d . 1
Cl Cl8 -0.03059(5) 0.97781(15) 0.17917(5) 0.0678(4) Uani d . 1
Al Al2 0.00243(4) 0.80408(12) 0.21404(5) 0.0344(3) Uani d . 1
Cl Cl9 0.39934(8) 0.2046(3) 0.16412(10) 0.1340(10) Uani d D 1
Cl Cl10 0.35829(11) 0.4197(4) 0.09593(14) 0.1843(16) Uani d D 1
C C1 0.3648(2) 0.2413(8) 0.1288(4) 0.107(3) Uani d D 1
H H1A 0.3405 0.2240 0.1516 0.128 Uiso calc R 1
H H1B 0.3643 0.1692 0.0983 0.128 Uiso calc R 1
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'
Al Al 0.0645 0.0514 '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'
P P 0.1023 0.0942 '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_publ_flag
C31 P1 C21 110.32(16) ?
C31 P1 C11 107.69(17) ?
C21 P1 C11 105.26(15) ?
C31 P1 P2 113.25(11) ?
C21 P1 P2 116.90(12) ?
C11 P1 P2 102.37(13) ?
P3 P2 P1 102.16(5) y
C51 P3 C61 109.80(16) ?
C51 P3 C41 106.83(16) ?
C61 P3 C41 105.46(15) ?
C51 P3 P2 114.33(11) ?
C61 P3 P2 116.74(12) ?
C41 P3 P2 102.54(12) ?
C16 C11 C12 118.5(4) ?
C16 C11 P1 122.7(3) ?
C12 C11 P1 118.7(3) ?
C11 C12 C13 120.6(5) ?
C11 C12 H12 119.7 ?
C13 C12 H12 119.7 ?
C14 C13 C12 120.0(5) ?
C14 C13 H13 120.0 ?
C12 C13 H13 120.0 ?
C13 C14 C15 120.3(4) ?
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C14 C15 C16 120.0(5) ?
C14 C15 H15 120.0 ?
C16 C15 H15 120.0 ?
C11 C16 C15 120.4(4) ?
C11 C16 H16 119.8 ?
C15 C16 H16 119.8 ?
C22 C21 C26 119.3(3) ?
C22 C21 P1 124.1(3) ?
C26 C21 P1 116.6(3) ?
C21 C22 C23 120.4(3) ?
C21 C22 H22 119.8 ?
C23 C22 H22 119.8 ?
C24 C23 C22 120.4(4) ?
C24 C23 H23 119.8 ?
C22 C23 H23 119.8 ?
C23 C24 C25 119.6(4) ?
C23 C24 H24 120.2 ?
C25 C24 H24 120.2 ?
C26 C25 C24 120.4(4) ?
C26 C25 H25 119.8 ?
C24 C25 H25 119.8 ?
C25 C26 C21 120.0(4) ?
C25 C26 H26 120.0 ?
C21 C26 H26 120.0 ?
C36 C31 C32 120.1(3) ?
C36 C31 P1 122.0(3) ?
C32 C31 P1 117.2(3) ?
C33 C32 C31 119.5(4) ?
C33 C32 H32 120.3 ?
C31 C32 H32 120.3 ?
C34 C33 C32 120.4(4) ?
C34 C33 H33 119.8 ?
C32 C33 H33 119.8 ?
C33 C34 C35 121.0(4) ?
C33 C34 H34 119.5 ?
C35 C34 H34 119.5 ?
C34 C35 C36 119.2(4) ?
C34 C35 H35 120.4 ?
C36 C35 H35 120.4 ?
C31 C36 C35 119.8(4) ?
C31 C36 H36 120.1 ?
C35 C36 H36 120.1 ?
C46 C41 C42 119.4(3) ?
C46 C41 P3 118.3(3) ?
C42 C41 P3 122.3(3) ?
C43 C42 C41 119.8(4) ?
C43 C42 H42 120.1 ?
C41 C42 H42 120.1 ?
C44 C43 C42 120.5(4) ?
C44 C43 H43 119.7 ?
C42 C43 H43 119.7 ?
C43 C44 C45 120.2(4) ?
C43 C44 H44 119.9 ?
C45 C44 H44 119.9 ?
C44 C45 C46 119.6(4) ?
C44 C45 H45 120.2 ?
C46 C45 H45 120.2 ?
C41 C46 C45 120.4(4) ?
C41 C46 H46 119.8 ?
C45 C46 H46 119.8 ?
C52 C51 C56 119.9(3) ?
C52 C51 P3 121.9(3) ?
C56 C51 P3 117.8(3) ?
C51 C52 C53 119.3(4) ?
C51 C52 H52 120.3 ?
C53 C52 H52 120.3 ?
C54 C53 C52 120.7(4) ?
C54 C53 H53 119.6 ?
C52 C53 H53 119.6 ?
C53 C54 C55 120.4(4) ?
C53 C54 H54 119.8 ?
C55 C54 H54 119.8 ?
C54 C55 C56 120.3(4) ?
C54 C55 H55 119.8 ?
C56 C55 H55 119.8 ?
C55 C56 C51 119.3(4) ?
C55 C56 H56 120.3 ?
C51 C56 H56 120.3 ?
C66 C61 C62 119.8(3) ?
C66 C61 P3 122.1(3) ?
C62 C61 P3 117.8(3) ?
C63 C62 C61 119.7(3) ?
C63 C62 H62 120.1 ?
C61 C62 H62 120.1 ?
C64 C63 C62 120.5(4) ?
C64 C63 H63 119.8 ?
C62 C63 H63 119.8 ?
C63 C64 C65 120.5(3) ?
C63 C64 H64 119.8 ?
C65 C64 H64 119.8 ?
C64 C65 C66 120.0(4) ?
C64 C65 H65 120.0 ?
C66 C65 H65 120.0 ?
C61 C66 C65 119.5(3) ?
C61 C66 H66 120.2 ?
C65 C66 H66 120.2 ?
C81 P4 C91 109.70(16) ?
C81 P4 C71 108.45(16) ?
C91 P4 C71 103.55(15) ?
C81 P4 P5 113.65(11) ?
C91 P4 P5 117.50(12) ?
C71 P4 P5 102.89(12) ?
P6 P5 P4 102.25(5) y
C121 P6 C101 107.01(17) ?
C121 P6 C111 109.04(16) ?
C101 P6 C111 105.37(15) ?
C121 P6 P5 114.13(12) ?
C101 P6 P5 102.47(12) ?
C111 P6 P5 117.68(12) ?
C72 C71 C76 119.8(3) ?
C72 C71 P4 117.7(3) ?
C76 C71 P4 122.3(3) ?
C73 C72 C71 119.6(4) ?
C73 C72 H72 120.2 ?
C71 C72 H72 120.2 ?
C72 C73 C74 120.7(4) ?
C72 C73 H73 119.6 ?
C74 C73 H73 119.6 ?
C73 C74 C75 120.2(4) ?
C73 C74 H74 119.9 ?
C75 C74 H74 119.9 ?
C74 C75 C76 119.8(4) ?
C74 C75 H75 120.1 ?
C76 C75 H75 120.1 ?
C75 C76 C71 119.9(4) ?
C75 C76 H76 120.1 ?
C71 C76 H76 120.1 ?
C82 C81 C86 119.4(3) ?
C82 C81 P4 122.1(3) ?
C86 C81 P4 117.9(3) ?
C83 C82 C81 119.6(3) ?
C83 C82 H82 120.2 ?
C81 C82 H82 120.2 ?
C84 C83 C82 120.0(4) ?
C84 C83 H83 120.0 ?
C82 C83 H83 120.0 ?
C83 C84 C85 120.7(3) ?
C83 C84 H84 119.6 ?
C85 C84 H84 119.6 ?
C86 C85 C84 119.6(4) ?
C86 C85 H85 120.2 ?
C84 C85 H85 120.2 ?
C85 C86 C81 120.6(3) ?
C85 C86 H86 119.7 ?
C81 C86 H86 119.7 ?
C92 C91 C96 119.9(3) ?
C92 C91 P4 116.9(3) ?
C96 C91 P4 122.9(3) ?
C93 C92 C91 120.5(4) ?
C93 C92 H92 119.7 ?
C91 C92 H92 119.7 ?
C92 C93 C94 119.7(4) ?
C92 C93 H93 120.2 ?
C94 C93 H93 120.2 ?
C95 C94 C93 120.6(4) ?
C95 C94 H94 119.7 ?
C93 C94 H94 119.7 ?
C94 C95 C96 119.9(4) ?
C94 C95 H95 120.0 ?
C96 C95 H95 120.0 ?
C95 C96 C91 119.4(3) ?
C95 C96 H96 120.3 ?
C91 C96 H96 120.3 ?
C102 C101 C106 118.8(3) ?
C102 C101 P6 121.4(3) ?
C106 C101 P6 119.9(3) ?
C101 C102 C103 120.0(4) ?
C101 C102 H102 120.0 ?
C103 C102 H102 120.0 ?
C104 C103 C102 119.9(4) ?
C104 C103 H103 120.1 ?
C102 C103 H103 120.1 ?
C103 C104 C105 120.1(4) ?
C103 C104 H104 119.9 ?
C105 C104 H104 119.9 ?
C106 C105 C104 120.3(4) ?
C106 C105 H105 119.8 ?
C104 C105 H105 119.8 ?
C105 C106 C101 120.9(4) ?
C105 C106 H106 119.6 ?
C101 C106 H106 119.6 ?
C116 C111 C112 120.0(3) ?
C116 C111 P6 118.2(3) ?
C112 C111 P6 121.6(3) ?
C113 C112 C111 119.6(4) ?
C113 C112 H112 120.2 ?
C111 C112 H112 120.2 ?
C114 C113 C112 120.3(4) ?
C114 C113 H113 119.8 ?
C112 C113 H113 119.8 ?
C113 C114 C115 120.7(4) ?
C113 C114 H114 119.7 ?
C115 C114 H114 119.7 ?
C114 C115 C116 119.9(4) ?
C114 C115 H115 120.1 ?
C116 C115 H115 120.1 ?
C111 C116 C115 119.5(3) ?
C111 C116 H116 120.3 ?
C115 C116 H116 120.3 ?
C126 C121 C122 119.8(4) ?
C126 C121 P6 121.2(3) ?
C122 C121 P6 118.4(3) ?
C123 C122 C121 120.1(4) ?
C123 C122 H122 119.9 ?
C121 C122 H122 119.9 ?
C124 C123 C122 119.9(5) ?
C124 C123 H123 120.0 ?
C122 C123 H123 120.0 ?
C123 C124 C125 121.3(4) ?
C123 C124 H124 119.3 ?
C125 C124 H124 119.3 ?
C126 C125 C124 118.8(5) ?
C126 C125 H125 120.6 ?
C124 C125 H125 120.6 ?
C121 C126 C125 120.1(4) ?
C121 C126 H126 120.0 ?
C125 C126 H126 120.0 ?
Cl1 Al1 Cl2 110.93(7) ?
Cl1 Al1 Cl3 107.87(8) ?
Cl2 Al1 Cl3 110.70(7) ?
Cl1 Al1 Cl4 109.32(7) ?
Cl2 Al1 Cl4 108.80(7) ?
Cl3 Al1 Cl4 109.19(7) ?
Cl8 Al2 Cl6 110.38(7) ?
Cl8 Al2 Cl5 109.45(7) ?
Cl6 Al2 Cl5 108.51(7) ?
Cl8 Al2 Cl7 109.32(8) ?
Cl6 Al2 Cl7 109.31(7) ?
Cl5 Al2 Cl7 109.86(7) ?
Cl9 C1 Cl10 123.2(6) ?
Cl9 C1 H1A 106.5 ?
Cl10 C1 H1A 106.5 ?
Cl9 C1 H1B 106.5 ?
Cl10 C1 H1B 106.5 ?
H1A C1 H1B 106.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C31 1.808(3) ?
P1 C21 1.809(3) ?
P1 C11 1.816(3) ?
P1 P2 2.1301(12) y
P2 P3 2.1249(12) y
P3 C51 1.802(3) ?
P3 C61 1.809(3) ?
P3 C41 1.816(3) ?
C11 C16 1.355(6) ?
C11 C12 1.371(5) ?
C12 C13 1.386(7) ?
C12 H12 0.9500 ?
C13 C14 1.339(8) ?
C13 H13 0.9500 ?
C14 C15 1.352(7) ?
C14 H14 0.9500 ?
C15 C16 1.391(6) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C21 C22 1.378(5) ?
C21 C26 1.401(5) ?
C22 C23 1.383(5) ?
C22 H22 0.9500 ?
C23 C24 1.377(6) ?
C23 H23 0.9500 ?
C24 C25 1.387(6) ?
C24 H24 0.9500 ?
C25 C26 1.373(5) ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C31 C36 1.376(5) ?
C31 C32 1.395(5) ?
C32 C33 1.385(6) ?
C32 H32 0.9500 ?
C33 C34 1.369(7) ?
C33 H33 0.9500 ?
C34 C35 1.372(7) ?
C34 H34 0.9500 ?
C35 C36 1.412(5) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C41 C46 1.379(5) ?
C41 C42 1.389(5) ?
C42 C43 1.389(5) ?
C42 H42 0.9500 ?
C43 C44 1.370(6) ?
C43 H43 0.9500 ?
C44 C45 1.379(6) ?
C44 H44 0.9500 ?
C45 C46 1.397(6) ?
C45 H45 0.9500 ?
C46 H46 0.9500 ?
C51 C52 1.389(5) ?
C51 C56 1.390(5) ?
C52 C53 1.396(5) ?
C52 H52 0.9500 ?
C53 C54 1.349(7) ?
C53 H53 0.9500 ?
C54 C55 1.383(7) ?
C54 H54 0.9500 ?
C55 C56 1.387(6) ?
C55 H55 0.9500 ?
C56 H56 0.9500 ?
C61 C66 1.385(5) ?
C61 C62 1.391(5) ?
C62 C63 1.386(5) ?
C62 H62 0.9500 ?
C63 C64 1.361(6) ?
C63 H63 0.9500 ?
C64 C65 1.379(6) ?
C64 H64 0.9500 ?
C65 C66 1.394(5) ?
C65 H65 0.9500 ?
C66 H66 0.9500 ?
P4 C81 1.804(3) ?
P4 C91 1.812(3) ?
P4 C71 1.814(3) ?
P4 P5 2.1337(12) y
P5 P6 2.1312(12) y
P6 C121 1.801(4) ?
P6 C101 1.813(3) ?
P6 C111 1.817(3) ?
C71 C72 1.390(5) ?
C71 C76 1.392(5) ?
C72 C73 1.373(6) ?
C72 H72 0.9500 ?
C73 C74 1.378(6) ?
C73 H73 0.9500 ?
C74 C75 1.381(6) ?
C74 H74 0.9500 ?
C75 C76 1.383(6) ?
C75 H75 0.9500 ?
C76 H76 0.9500 ?
C81 C82 1.390(5) ?
C81 C86 1.400(5) ?
C82 C83 1.383(5) ?
C82 H82 0.9500 ?
C83 C84 1.372(6) ?
C83 H83 0.9500 ?
C84 C85 1.391(6) ?
C84 H84 0.9500 ?
C85 C86 1.358(5) ?
C85 H85 0.9500 ?
C86 H86 0.9500 ?
C91 C92 1.385(5) ?
C91 C96 1.393(5) ?
C92 C93 1.375(5) ?
C92 H92 0.9500 ?
C93 C94 1.382(6) ?
C93 H93 0.9500 ?
C94 C95 1.381(6) ?
C94 H94 0.9500 ?
C95 C96 1.390(5) ?
C95 H95 0.9500 ?
C96 H96 0.9500 ?
C101 C102 1.378(5) ?
C101 C106 1.385(5) ?
C102 C103 1.387(6) ?
C102 H102 0.9500 ?
C103 C104 1.363(7) ?
C103 H103 0.9500 ?
C104 C105 1.373(7) ?
C104 H104 0.9500 ?
C105 C106 1.351(6) ?
C105 H105 0.9500 ?
C106 H106 0.9500 ?
C111 C116 1.374(5) ?
C111 C112 1.398(5) ?
C112 C113 1.373(5) ?
C112 H112 0.9500 ?
C113 C114 1.358(7) ?
C113 H113 0.9500 ?
C114 C115 1.379(6) ?
C114 H114 0.9500 ?
C115 C116 1.387(5) ?
C115 H115 0.9500 ?
C116 H116 0.9500 ?
C121 C126 1.384(5) ?
C121 C122 1.391(5) ?
C122 C123 1.370(6) ?
C122 H122 0.9500 ?
C123 C124 1.361(8) ?
C123 H123 0.9500 ?
C124 C125 1.392(8) ?
C124 H124 0.9500 ?
C125 C126 1.385(6) ?
C125 H125 0.9500 ?
C126 H126 0.9500 ?
Cl1 Al1 2.1228(16) y
Cl2 Al1 2.1250(16) y
Cl3 Al1 2.1294(17) y
Cl4 Al1 2.1367(16) y
Cl5 Al2 2.1322(15) y
Cl6 Al2 2.1304(16) y
Cl7 Al2 2.1344(17) y
Cl8 Al2 2.1181(16) y
Cl9 C1 1.466(8) ?
Cl10 C1 1.841(7) ?
C1 H1A 0.9900 ?
C1 H1B 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C16 H16 P2 . 0.95 2.58 3.152(4) 119 yes
C42 H42 Cl3 4_545 0.95 2.82 3.716(4) 157 yes
C42 H42 P2 . 0.95 2.61 3.165(4) 118 yes
C76 H76 P5 . 0.95 2.60 3.166(4) 118 yes
C102 H102 P5 . 0.95 2.60 3.157(4) 118 yes
C105 H105 Cl9 2_655 0.95 2.82 3.623(6) 143 yes
C123 H123 Cl4 4_535 0.95 2.79 3.589(6) 143 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C31 P1 P2 P3 67.57(14)
C21 P1 P2 P3 -62.35(13)
C11 P1 P2 P3 -176.77(12)
P1 P2 P3 C51 61.92(14)
P1 P2 P3 C61 -68.17(13)
P1 P2 P3 C41 177.13(11)
C31 P1 C11 C16 113.3(4)
C21 P1 C11 C16 -129.0(4)
P2 P1 C11 C16 -6.3(4)
C31 P1 C11 C12 -69.2(4)
C21 P1 C11 C12 48.5(4)
P2 P1 C11 C12 171.2(4)
C16 C11 C12 C13 0.5(9)
P1 C11 C12 C13 -177.1(5)
C11 C12 C13 C14 0.5(10)
C12 C13 C14 C15 -2.0(11)
C13 C14 C15 C16 2.5(10)
C12 C11 C16 C15 -0.1(8)
P1 C11 C16 C15 177.4(4)
C14 C15 C16 C11 -1.4(9)
C31 P1 C21 C22 17.7(3)
C11 P1 C21 C22 -98.2(3)
P2 P1 C21 C22 149.0(3)
C31 P1 C21 C26 -166.1(3)
C11 P1 C21 C26 78.0(3)
P2 P1 C21 C26 -34.8(3)
C26 C21 C22 C23 0.5(5)
P1 C21 C22 C23 176.5(3)
C21 C22 C23 C24 0.0(6)
C22 C23 C24 C25 -1.0(6)
C23 C24 C25 C26 1.5(6)
C24 C25 C26 C21 -0.9(6)
C22 C21 C26 C25 -0.1(5)
P1 C21 C26 C25 -176.4(3)
C21 P1 C31 C36 38.7(3)
C11 P1 C31 C36 153.1(3)
P2 P1 C31 C36 -94.5(3)
C21 P1 C31 C32 -150.7(3)
C11 P1 C31 C32 -36.3(3)
P2 P1 C31 C32 76.2(3)
C36 C31 C32 C33 -0.2(6)
P1 C31 C32 C33 -171.0(3)
C31 C32 C33 C34 0.0(6)
C32 C33 C34 C35 -0.4(7)
C33 C34 C35 C36 0.9(6)
C32 C31 C36 C35 0.7(5)
P1 C31 C36 C35 171.1(3)
C34 C35 C36 C31 -1.0(5)
C51 P3 C41 C46 -49.4(3)
C61 P3 C41 C46 67.4(3)
P2 P3 C41 C46 -169.9(3)
C51 P3 C41 C42 131.7(3)
C61 P3 C41 C42 -111.5(3)
P2 P3 C41 C42 11.2(3)
C46 C41 C42 C43 -0.5(5)
P3 C41 C42 C43 178.3(3)
C41 C42 C43 C44 1.2(6)
C42 C43 C44 C45 -1.1(7)
C43 C44 C45 C46 0.4(7)
C42 C41 C46 C45 -0.2(6)
P3 C41 C46 C45 -179.1(3)
C44 C45 C46 C41 0.2(7)
C61 P3 C51 C52 35.0(3)
C41 P3 C51 C52 148.9(3)
P2 P3 C51 C52 -98.4(3)
C61 P3 C51 C56 -152.4(3)
C41 P3 C51 C56 -38.5(3)
P2 P3 C51 C56 74.2(3)
C56 C51 C52 C53 -0.8(5)
P3 C51 C52 C53 171.7(3)
C51 C52 C53 C54 1.2(6)
C52 C53 C54 C55 -0.7(6)
C53 C54 C55 C56 -0.2(6)
C54 C55 C56 C51 0.6(6)
C52 C51 C56 C55 -0.1(5)
P3 C51 C56 C55 -172.8(3)
C51 P3 C61 C66 27.8(3)
C41 P3 C61 C66 -87.0(3)
P2 P3 C61 C66 160.0(3)
C51 P3 C61 C62 -158.0(3)
C41 P3 C61 C62 87.3(3)
P2 P3 C61 C62 -25.8(3)
C66 C61 C62 C63 -0.4(5)
P3 C61 C62 C63 -174.8(3)
C61 C62 C63 C64 -0.6(6)
C62 C63 C64 C65 0.8(6)
C63 C64 C65 C66 0.1(6)
C62 C61 C66 C65 1.2(5)
P3 C61 C66 C65 175.4(3)
C64 C65 C66 C61 -1.0(6)
C81 P4 P5 P6 68.14(14)
C91 P4 P5 P6 -61.86(13)
C71 P4 P5 P6 -174.82(11)
P4 P5 P6 C121 61.15(14)
P4 P5 P6 C101 176.46(12)
P4 P5 P6 C111 -68.54(13)
C81 P4 C71 C72 -62.6(3)
C91 P4 C71 C72 53.9(3)
P5 P4 C71 C72 176.7(3)
C81 P4 C71 C76 122.1(3)
C91 P4 C71 C76 -121.4(3)
P5 P4 C71 C76 1.4(3)
C76 C71 C72 C73 1.5(6)
P4 C71 C72 C73 -173.9(3)
C71 C72 C73 C74 0.6(6)
C72 C73 C74 C75 -2.2(7)
C73 C74 C75 C76 1.7(7)
C74 C75 C76 C71 0.4(7)
C72 C71 C76 C75 -2.0(6)
P4 C71 C76 C75 173.2(3)
C91 P4 C81 C82 38.9(3)
C71 P4 C81 C82 151.3(3)
P5 P4 C81 C82 -95.0(3)
C91 P4 C81 C86 -150.4(3)
C71 P4 C81 C86 -37.9(3)
P5 P4 C81 C86 75.8(3)
C86 C81 C82 C83 0.5(5)
P4 C81 C82 C83 171.1(3)
C81 C82 C83 C84 -1.2(6)
C82 C83 C84 C85 1.5(6)
C83 C84 C85 C86 -1.1(6)
C84 C85 C86 C81 0.3(6)
C82 C81 C86 C85 0.0(5)
P4 C81 C86 C85 -171.1(3)
C81 P4 C91 C92 -165.1(3)
C71 P4 C91 C92 79.3(3)
P5 P4 C91 C92 -33.3(3)
C81 P4 C91 C96 20.7(3)
C71 P4 C91 C96 -94.9(3)
P5 P4 C91 C96 152.5(3)
C96 C91 C92 C93 -0.1(5)
P4 C91 C92 C93 -174.5(3)
C91 C92 C93 C94 -1.3(6)
C92 C93 C94 C95 0.7(6)
C93 C94 C95 C96 1.3(6)
C94 C95 C96 C91 -2.6(6)
C92 C91 C96 C95 2.1(5)
P4 C91 C96 C95 176.1(3)
C121 P6 C101 C102 136.9(3)
C111 P6 C101 C102 -107.1(3)
P5 P6 C101 C102 16.5(3)
C121 P6 C101 C106 -43.1(4)
C111 P6 C101 C106 72.9(4)
P5 P6 C101 C106 -163.5(3)
C106 C101 C102 C103 -0.8(7)
P6 C101 C102 C103 179.2(4)
C101 C102 C103 C104 0.6(8)
C102 C103 C104 C105 -0.2(9)
C103 C104 C105 C106 0.0(9)
C104 C105 C106 C101 -0.2(9)
C102 C101 C106 C105 0.6(7)
P6 C101 C106 C105 -179.4(4)
C121 P6 C111 C116 -152.4(3)
C101 P6 C111 C116 93.1(3)
P5 P6 C111 C116 -20.3(3)
C121 P6 C111 C112 33.3(3)
C101 P6 C111 C112 -81.3(3)
P5 P6 C111 C112 165.3(3)
C116 C111 C112 C113 -0.5(6)
P6 C111 C112 C113 173.7(3)
C111 C112 C113 C114 1.6(6)
C112 C113 C114 C115 -1.8(7)
C113 C114 C115 C116 0.9(6)
C112 C111 C116 C115 -0.4(5)
P6 C111 C116 C115 -174.9(3)
C114 C115 C116 C111 0.3(5)
C101 P6 C121 C126 147.8(3)
C111 P6 C121 C126 34.3(3)
P5 P6 C121 C126 -99.6(3)
C101 P6 C121 C122 -41.0(3)
C111 P6 C121 C122 -154.5(3)
P5 P6 C121 C122 71.6(3)
C126 C121 C122 C123 -1.4(6)
P6 C121 C122 C123 -172.7(3)
C121 C122 C123 C124 1.9(6)
C122 C123 C124 C125 -2.0(7)
C123 C124 C125 C126 1.4(7)
C122 C121 C126 C125 0.9(6)
P6 C121 C126 C125 172.0(3)
C124 C125 C126 C121 -0.9(6)
