#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:27:48 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181675 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/81/7038195.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_7038195
loop_
_publ_author_name
'Grubba, Rafał'
'Zauliczny, Mateusz'
'Ponikiewski, Łukasz'
'Pikies, Jerzy'
_publ_section_title
;
 The reactivity of 1,1-dichloro-2,2-di-tert-butyldiphosphane towards
 lithiated metal carbonyls: a new entry to phosphanylphosphinidene dimers.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4961
_journal_page_last               4964
_journal_paper_doi               10.1039/c5dt04983k
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H66 O4 P4 W2'
_chemical_formula_sum            'C40 H66 O4 P4 W2'
_chemical_formula_weight         1102.51
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           154
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-28T16:13:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.4329(8)
_cell_length_b                   21.4329(8)
_cell_length_c                   8.8370(3)
_cell_measurement_reflns_used    6973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3542
_cell_measurement_theta_min      2.19
_cell_volume                     3515.6(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0231576
_diffrn_orient_matrix_UB_12      0.0198093
_diffrn_orient_matrix_UB_13      0.0605172
_diffrn_orient_matrix_UB_21      0.0254593
_diffrn_orient_matrix_UB_22      0.024502
_diffrn_orient_matrix_UB_23      -0.0526063
_diffrn_orient_matrix_UB_31      -0.016542
_diffrn_orient_matrix_UB_32      0.0215614
_diffrn_orient_matrix_UB_33      0.0040731
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.065
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14861
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    5.075
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.43874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1638
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
The solvent (O.5 molecule pro unit cell) contribution was modelled
by the SQUEEZE procedure of PLATON
;
_refine_diff_density_max         1.97
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                4161
_reflns_number_total             4537
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt04983k2.cif
_cod_data_source_block           zm5a
_cod_depositor_comments
'Adding full bibliography for 7038194--7038196.cif.'
_cod_original_sg_symbol_Hall     '-P 32 2"'
_cod_database_code               7038195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
C1 C 0.2881(6) 0.0757(4) 0.0081(10) 0.035(2) Uani 1 1 d .
C2 C 0.2611(5) 0.1098(4) 0.1071(9) 0.0277(19) Uani 1 1 d .
C3 C 0.3171(4) 0.1507(4) 0.2207(9) 0.0288(19) Uani 1 1 d .
C4 C 0.3769(5) 0.1389(5) 0.1870(11) 0.037(2) Uani 1 1 d .
C5 C 0.3594(5) 0.0947(5) 0.0550(10) 0.032(2) Uani 1 1 d .
C6 C 0.2438(6) 0.0215(5) -0.1148(11) 0.049(3) Uani 1 1 d .
H6A H 0.2741 0.0064 -0.1686 0.074 Uiso 1 1 calc R
H6B H 0.2259 0.0438 -0.1863 0.074 Uiso 1 1 calc R
H6C H 0.2029 -0.0207 -0.0683 0.074 Uiso 1 1 calc R
C7 C 0.1867(5) 0.1003(5) 0.1139(11) 0.038(2) Uani 1 1 d .
H7A H 0.1847 0.1306 0.1947 0.057 Uiso 1 1 calc R
H7B H 0.1515 0.0497 0.1346 0.057 Uiso 1 1 calc R
H7C H 0.1753 0.1144 0.0168 0.057 Uiso 1 1 calc R
C8 C 0.3105(5) 0.1874(5) 0.3578(9) 0.034(2) Uani 1 1 d .
H8A H 0.2648 0.1875 0.354 0.051 Uiso 1 1 calc R
H8B H 0.3507 0.2371 0.361 0.051 Uiso 1 1 calc R
H8C H 0.3115 0.1616 0.4485 0.051 Uiso 1 1 calc R
C9 C 0.4393(6) 0.1573(6) 0.2930(10) 0.048(3) Uani 1 1 d .
H9A H 0.473 0.1452 0.2445 0.072 Uiso 1 1 calc R
H9B H 0.4211 0.1297 0.3869 0.072 Uiso 1 1 calc R
H9C H 0.4641 0.2089 0.3161 0.072 Uiso 1 1 calc R
C10 C 0.4044(7) 0.0657(6) -0.0073(11) 0.053(3) Uani 1 1 d .
H10A H 0.381 0.0366 -0.0973 0.08 Uiso 1 1 calc R
H10B H 0.4099 0.0357 0.0692 0.08 Uiso 1 1 calc R
H10C H 0.4519 0.1058 -0.0349 0.08 Uiso 1 1 calc R
C11 C 0.4015(5) 0.1857(5) -0.2171(9) 0.0284(19) Uani 1 1 d .
C12 C 0.2921(4) 0.1985(4) -0.1844(9) 0.0227(16) Uani 1 1 d .
C13 C 0.5402(5) 0.3569(5) 0.0746(10) 0.0294(19) Uani 1 1 d .
C14 C 0.5975(5) 0.4356(5) 0.0600(12) 0.042(2) Uani 1 1 d .
H14A H 0.6151 0.4456 -0.0445 0.063 Uiso 1 1 calc R
H14B H 0.6375 0.4462 0.1285 0.063 Uiso 1 1 calc R
H14C H 0.5767 0.4658 0.0866 0.063 Uiso 1 1 calc R
C15 C 0.5137(5) 0.3422(5) 0.2378(9) 0.030(2) Uani 1 1 d .
H15A H 0.477 0.2913 0.2489 0.046 Uiso 1 1 calc R
H15B H 0.4929 0.3723 0.2641 0.046 Uiso 1 1 calc R
H15C H 0.5543 0.3534 0.3055 0.046 Uiso 1 1 calc R
C16 C 0.5721(5) 0.3078(6) 0.0379(9) 0.037(2) Uani 1 1 d .
H16A H 0.5343 0.2572 0.0468 0.056 Uiso 1 1 calc R
H16B H 0.611 0.3178 0.1092 0.056 Uiso 1 1 calc R
H16C H 0.5911 0.3174 -0.0655 0.056 Uiso 1 1 calc R
C17 C 0.4847(5) 0.3743(4) -0.2417(10) 0.0267(18) Uani 1 1 d .
C18 C 0.5475(5) 0.3680(5) -0.3130(10) 0.032(2) Uani 1 1 d .
H18A H 0.5891 0.3896 -0.2449 0.048 Uiso 1 1 calc R
H18B H 0.5608 0.3933 -0.4104 0.048 Uiso 1 1 calc R
H18C H 0.5321 0.317 -0.3288 0.048 Uiso 1 1 calc R
C19 C 0.4219(5) 0.3397(5) -0.3537(9) 0.0300(19) Uani 1 1 d .
H19A H 0.381 0.343 -0.3138 0.045 Uiso 1 1 calc R
H19B H 0.4076 0.2889 -0.3682 0.045 Uiso 1 1 calc R
H19C H 0.4368 0.3649 -0.451 0.045 Uiso 1 1 calc R
O1 O 0.4219(4) 0.1736(4) -0.3288(7) 0.0392(16) Uani 1 1 d .
O2 O 0.2505(4) 0.1912(4) -0.2754(7) 0.0408(16) Uani 1 1 d .
P1 P 0.36731(12) 0.31653(11) 0.0712(2) 0.0227(5) Uani 1 1 d .
P2 P 0.45741(12) 0.32396(11) -0.0540(2) 0.0226(5) Uani 1 1 d .
W1 W 0.357923(17) 0.198742(16) -0.03114(3) 0.02205(10) Uani 1 1 d .
C20 C 0.5078(5) 0.4553(5) -0.2242(10) 0.033(2) Uani 1 1 d .
H20A H 0.4679 0.4594 -0.1808 0.049 Uiso 1 1 calc R
H20B H 0.5204 0.4787 -0.3236 0.049 Uiso 1 1 calc R
H20C H 0.5498 0.4789 -0.157 0.049 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
W W -0.849 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
C5 C1 C2 108.9(8) . .
C5 C1 C6 126.3(9) . .
C2 C1 C6 124.5(9) . .
C5 C1 W1 74.4(5) . .
C2 C1 W1 73.0(5) . .
C6 C1 W1 124.2(6) . .
C1 C2 C3 107.6(8) . .
C1 C2 C7 128.7(8) . .
C3 C2 C7 123.2(7) . .
C1 C2 W1 71.2(5) . .
C3 C2 W1 75.2(4) . .
C7 C2 W1 125.4(6) . .
C4 C3 C2 106.5(7) . .
C4 C3 C8 125.7(8) . .
C2 C3 C8 127.2(8) . .
C4 C3 W1 74.0(5) . .
C2 C3 W1 68.9(4) . .
C8 C3 W1 129.2(5) . .
C5 C4 C3 108.7(8) . .
C5 C4 C9 125.5(8) . .
C3 C4 C9 124.6(8) . .
C5 C4 W1 69.5(5) . .
C3 C4 W1 71.4(5) . .
C9 C4 W1 134.7(7) . .
C4 C5 C1 108.2(8) . .
C4 C5 C10 124.7(9) . .
C1 C5 C10 126.6(9) . .
C4 C5 W1 76.1(5) . .
C1 C5 W1 70.1(5) . .
C10 C5 W1 126.1(6) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O1 C11 W1 174.7(8) . .
O2 C12 W1 173.3(7) . .
C14 C13 C15 108.7(8) . .
C14 C13 C16 110.6(8) . .
C15 C13 C16 107.7(7) . .
C14 C13 P2 116.3(6) . .
C15 C13 P2 107.7(6) . .
C16 C13 P2 105.5(6) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C18 106.6(7) . .
C19 C17 C20 108.5(7) . .
C18 C17 C20 109.4(7) . .
C19 C17 P2 110.0(6) . .
C18 C17 P2 109.7(5) . .
C20 C17 P2 112.4(6) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
P2 P1 P1 107.84(13) . 4
P2 P1 W1 61.62(8) . .
P1 P1 W1 116.85(11) 4 .
C17 P2 C13 110.0(4) . .
C17 P2 P1 119.8(3) . .
C13 P2 P1 110.6(3) . .
C17 P2 W1 122.8(3) . .
C13 P2 W1 119.3(3) . .
P1 P2 W1 67.85(8) . .
C12 W1 C11 79.4(3) . .
C12 W1 C1 92.6(3) . .
C11 W1 C1 92.6(3) . .
C12 W1 C2 90.8(3) . .
C11 W1 C2 127.4(3) . .
C1 W1 C2 35.9(3) . .
C12 W1 C5 124.7(3) . .
C11 W1 C5 84.5(3) . .
C1 W1 C5 35.5(3) . .
C2 W1 C5 59.3(3) . .
C12 W1 C3 121.9(3) . .
C11 W1 C3 143.0(3) . .
C1 W1 C3 59.2(3) . .
C2 W1 C3 35.9(3) . .
C5 W1 C3 58.5(3) . .
C12 W1 C4 148.1(3) . .
C11 W1 C4 111.4(3) . .
C1 W1 C4 58.0(3) . .
C2 W1 C4 58.4(3) . .
C5 W1 C4 34.4(3) . .
C3 W1 C4 34.6(3) . .
C12 W1 P2 100.2(2) . .
C11 W1 P2 82.7(3) . .
C1 W1 P2 165.2(3) . .
C2 W1 P2 149.6(2) . .
C5 W1 P2 129.8(3) . .
C3 W1 P2 118.0(2) . .
C4 W1 P2 110.7(2) . .
C12 W1 P1 87.1(2) . .
C11 W1 P1 127.9(3) . .
C1 W1 P1 138.4(2) . .
C2 W1 P1 102.5(2) . .
C5 W1 P1 140.6(2) . .
C3 W1 P1 85.94(19) . .
C4 W1 P1 106.4(2) . .
P2 W1 P1 50.53(7) . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.432(14) .
C1 C2 1.434(12) .
C1 C6 1.526(12) .
C1 W1 2.316(8) .
C2 C3 1.471(11) .
C2 C7 1.505(12) .
C2 W1 2.340(8) .
C3 C4 1.454(13) .
C3 C8 1.489(11) .
C3 W1 2.424(8) .
C4 C5 1.430(13) .
C4 C9 1.515(14) .
C4 W1 2.459(9) .
C5 C10 1.489(12) .
C5 W1 2.372(8) .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 O1 1.160(10) .
C11 W1 1.978(9) .
C12 O2 1.152(10) .
C12 W1 1.954(8) .
C13 C14 1.516(13) .
C13 C15 1.525(13) .
C13 C16 1.547(12) .
C13 P2 1.920(9) .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 H16A 0.98 .
C16 H16B 0.98 .
C16 H16C 0.98 .
C17 C19 1.531(12) .
C17 C18 1.552(12) .
C17 C20 1.556(12) .
C17 P2 1.905(9) .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
P1 P2 2.161(3) .
P1 P1 2.267(4) 4
P1 W1 2.593(2) .
P2 W1 2.463(2) .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
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
_geom_torsion_site_symmetry_1
C5 C1 C2 C3 -0.6(9) .
C6 C1 C2 C3 172.9(8) .
W1 C1 C2 C3 -66.9(5) .
C5 C1 C2 C7 -173.0(8) .
C6 C1 C2 C7 0.5(14) .
W1 C1 C2 C7 120.7(9) .
C5 C1 C2 W1 66.3(6) .
C6 C1 C2 W1 -120.2(8) .
C1 C2 C3 C4 -0.8(9) .
C7 C2 C3 C4 172.1(8) .
W1 C2 C3 C4 -65.0(6) .
C1 C2 C3 C8 -171.9(8) .
C7 C2 C3 C8 1.0(13) .
W1 C2 C3 C8 123.9(8) .
C1 C2 C3 W1 64.2(5) .
C7 C2 C3 W1 -122.9(8) .
C2 C3 C4 C5 2.0(9) .
C8 C3 C4 C5 173.2(7) .
W1 C3 C4 C5 -59.7(6) .
C2 C3 C4 C9 -166.4(8) .
C8 C3 C4 C9 4.9(14) .
W1 C3 C4 C9 132.0(9) .
C2 C3 C4 W1 61.6(5) .
C8 C3 C4 W1 -127.1(8) .
C3 C4 C5 C1 -2.4(10) .
C9 C4 C5 C1 165.8(9) .
W1 C4 C5 C1 -63.2(6) .
C3 C4 C5 C10 -174.6(8) .
C9 C4 C5 C10 -6.4(14) .
W1 C4 C5 C10 124.5(8) .
C3 C4 C5 W1 60.9(6) .
C9 C4 C5 W1 -131.0(9) .
C2 C1 C5 C4 1.9(9) .
C6 C1 C5 C4 -171.5(8) .
W1 C1 C5 C4 67.2(6) .
C2 C1 C5 C10 173.9(8) .
C6 C1 C5 C10 0.5(14) .
W1 C1 C5 C10 -120.8(8) .
C2 C1 C5 W1 -65.3(6) .
C6 C1 C5 W1 121.3(9) .
C19 C17 P2 C13 170.5(6) .
C18 C17 P2 C13 53.5(7) .
C20 C17 P2 C13 -68.4(7) .
C19 C17 P2 P1 -59.7(6) .
C18 C17 P2 P1 -176.6(5) .
C20 C17 P2 P1 61.4(7) .
C19 C17 P2 W1 21.8(7) .
C18 C17 P2 W1 -95.1(6) .
C20 C17 P2 W1 142.9(5) .
C14 C13 P2 C17 33.2(8) .
C15 C13 P2 C17 155.5(6) .
C16 C13 P2 C17 -89.8(6) .
C14 C13 P2 P1 -101.4(7) .
C15 C13 P2 P1 20.9(6) .
C16 C13 P2 P1 135.6(5) .
C14 C13 P2 W1 -176.8(6) .
C15 C13 P2 W1 -54.6(6) .
C16 C13 P2 W1 60.1(7) .
P1 P1 P2 C17 4.8(3) 4
W1 P1 P2 C17 116.2(3) .
P1 P1 P2 C13 134.3(3) 4
W1 P1 P2 C13 -114.3(3) .
P1 P1 P2 W1 -111.43(9) 4
C5 C1 W1 C12 156.3(5) .
C2 C1 W1 C12 -87.8(5) .
C6 C1 W1 C12 32.8(9) .
C5 C1 W1 C11 76.8(5) .
C2 C1 W1 C11 -167.2(5) .
C6 C1 W1 C11 -46.7(9) .
C5 C1 W1 C2 -116.0(7) .
C6 C1 W1 C2 120.5(11) .
C2 C1 W1 C5 116.0(7) .
C6 C1 W1 C5 -123.5(10) .
C5 C1 W1 C3 -77.7(5) .
C2 C1 W1 C3 38.2(5) .
C6 C1 W1 C3 158.8(10) .
C5 C1 W1 C4 -36.9(5) .
C2 C1 W1 C4 79.0(5) .
C6 C1 W1 C4 -160.4(10) .
C5 C1 W1 P2 5.8(11) .
C2 C1 W1 P2 121.8(8) .
C6 C1 W1 P2 -117.7(10) .
C5 C1 W1 P1 -115.2(5) .
C2 C1 W1 P1 0.8(7) .
C6 C1 W1 P1 121.3(7) .
C1 C2 W1 C12 93.4(6) .
C3 C2 W1 C12 -151.7(5) .
C7 C2 W1 C12 -31.3(7) .
C1 C2 W1 C11 16.1(7) .
C3 C2 W1 C11 131.1(5) .
C7 C2 W1 C11 -108.5(7) .
C3 C2 W1 C1 114.9(7) .
C7 C2 W1 C1 -124.6(9) .
C1 C2 W1 C5 -37.4(5) .
C3 C2 W1 C5 77.5(5) .
C7 C2 W1 C5 -162.1(8) .
C1 C2 W1 C3 -114.9(7) .
C7 C2 W1 C3 120.4(9) .
C1 C2 W1 C4 -77.8(6) .
C3 C2 W1 C4 37.1(5) .
C7 C2 W1 C4 157.6(8) .
C1 C2 W1 P2 -154.7(5) .
C3 C2 W1 P2 -39.8(7) .
C7 C2 W1 P2 80.7(8) .
C1 C2 W1 P1 -179.5(5) .
C3 C2 W1 P1 -64.6(4) .
C7 C2 W1 P1 55.9(7) .
C4 C5 W1 C12 -144.8(5) .
C1 C5 W1 C12 -29.2(6) .
C10 C5 W1 C12 92.1(10) .
C4 C5 W1 C11 142.1(6) .
C1 C5 W1 C11 -102.3(5) .
C10 C5 W1 C11 19.1(9) .
C4 C5 W1 C1 -115.6(7) .
C10 C5 W1 C1 121.4(11) .
C4 C5 W1 C2 -77.8(5) .
C1 C5 W1 C2 37.8(5) .
C10 C5 W1 C2 159.2(10) .
C4 C5 W1 C3 -35.6(5) .
C1 C5 W1 C3 80.0(5) .
C10 C5 W1 C3 -158.6(10) .
C1 C5 W1 C4 115.6(7) .
C10 C5 W1 C4 -123.0(12) .
C4 C5 W1 P2 66.3(6) .
C1 C5 W1 P2 -178.1(4) .
C10 C5 W1 P2 -56.7(10) .
C4 C5 W1 P1 -6.8(7) .
C1 C5 W1 P1 108.8(5) .
C10 C5 W1 P1 -129.8(8) .
C4 C3 W1 C12 149.2(5) .
C2 C3 W1 C12 33.9(6) .
C8 C3 W1 C12 -87.5(8) .
C4 C3 W1 C11 31.6(8) .
C2 C3 W1 C11 -83.7(7) .
C8 C3 W1 C11 154.9(7) .
C4 C3 W1 C1 77.1(6) .
C2 C3 W1 C1 -38.2(5) .
C8 C3 W1 C1 -159.6(9) .
C4 C3 W1 C2 115.3(7) .
C8 C3 W1 C2 -121.4(10) .
C4 C3 W1 C5 35.3(5) .
C2 C3 W1 C5 -80.0(5) .
C8 C3 W1 C5 158.6(9) .
C2 C3 W1 C4 -115.3(7) .
C8 C3 W1 C4 123.3(10) .
C4 C3 W1 P2 -86.3(5) .
C2 C3 W1 P2 158.5(4) .
C8 C3 W1 P2 37.0(8) .
C4 C3 W1 P1 -126.8(5) .
C2 C3 W1 P1 117.9(4) .
C8 C3 W1 P1 -3.5(7) .
C5 C4 W1 C12 63.8(8) .
C3 C4 W1 C12 -55.4(8) .
C9 C4 W1 C12 -176.0(8) .
C5 C4 W1 C11 -41.0(6) .
C3 C4 W1 C11 -160.2(5) .
C9 C4 W1 C11 79.2(9) .
C5 C4 W1 C1 38.2(5) .
C3 C4 W1 C1 -81.0(6) .
C9 C4 W1 C1 158.4(10) .
C5 C4 W1 C2 80.7(6) .
C3 C4 W1 C2 -38.5(5) .
C9 C4 W1 C2 -159.1(10) .
C3 C4 W1 C5 -119.2(8) .
C9 C4 W1 C5 120.2(11) .
C5 C4 W1 C3 119.2(8) .
C9 C4 W1 C3 -120.6(11) .
C5 C4 W1 P2 -131.2(5) .
C3 C4 W1 P2 109.7(5) .
C9 C4 W1 P2 -11.0(10) .
C5 C4 W1 P1 175.5(5) .
C3 C4 W1 P1 56.3(5) .
C9 C4 W1 P1 -64.3(9) .
C17 P2 W1 C12 -34.6(4) .
C13 P2 W1 C12 179.5(4) .
P1 P2 W1 C12 77.5(2) .
C17 P2 W1 C11 43.2(4) .
C13 P2 W1 C11 -102.7(4) .
P1 P2 W1 C11 155.3(3) .
C17 P2 W1 C1 115.4(9) .
C13 P2 W1 C1 -30.5(9) .
P1 P2 W1 C1 -132.5(8) .
C17 P2 W1 C2 -144.1(5) .
C13 P2 W1 C2 70.0(5) .
P1 P2 W1 C2 -32.0(4) .
C17 P2 W1 C5 119.8(4) .
C13 P2 W1 C5 -26.1(4) .
P1 P2 W1 C5 -128.1(3) .
C17 P2 W1 C3 -169.3(4) .
C13 P2 W1 C3 44.8(4) .
P1 P2 W1 C3 -57.2(2) .
C17 P2 W1 C4 153.4(4) .
C13 P2 W1 C4 7.5(4) .
P1 P2 W1 C4 -94.5(2) .
C17 P2 W1 P1 -112.1(3) .
C13 P2 W1 P1 102.0(3) .
P2 P1 W1 C12 -105.8(2) .
P1 P1 W1 C12 -9.1(2) 4
P2 P1 W1 C11 -31.7(3) .
P1 P1 W1 C11 65.0(3) 4
P2 P1 W1 C1 163.6(4) .
P1 P1 W1 C1 -99.7(4) 4
P2 P1 W1 C2 164.0(2) .
P1 P1 W1 C2 -99.3(2) 4
P2 P1 W1 C5 107.6(4) .
P1 P1 W1 C5 -155.7(4) 4
P2 P1 W1 C3 132.0(2) .
P1 P1 W1 C3 -131.3(2) 4
P2 P1 W1 C4 103.6(2) .
P1 P1 W1 C4 -159.7(2) 4
P1 P1 W1 P2 96.70(12) 4
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.025 271.2 25.6
2 0.412 0.412 0.000 9.1 1.5
3 0.588 0.000 0.333 8.7 2.3
4 0.000 0.588 0.666 8.7 0.9
