#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015969.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_7015969
loop_
_publ_author_name
'Liu, Nazhen'
'Li, Xiaoyan'
'Xu, Xiaofeng'
'Wang, Zhiping'
'Sun, Hongjian'
_publ_section_title
;
 Synthesis, structure and DFT study of dinuclear iron, cobalt and
 nickel complexes with cyclopentadienyl-metal moieties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6886
_journal_page_last               6892
_journal_paper_doi               10.1039/c0dt01386b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H46 Co2 P4'
_chemical_formula_sum            'C40 H46 Co2 P4'
_chemical_formula_weight         768.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.868(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.649(11)
_cell_length_b                   17.258(15)
_cell_length_c                   18.330(15)
_cell_measurement_reflns_used    2492
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.23
_cell_volume                     3885(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13201
_diffrn_reflns_theta_full        21.63
_diffrn_reflns_theta_max         21.63
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_correction_T_min  0.8590
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1105P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                2946
_reflns_number_total             4467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01386b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C40 C 0.8255(6) 0.7743(5) -0.0210(5) 0.069(2) Uani 1 1 d . . .
H40A H 0.7987 0.8212 -0.0471 0.103 Uiso 1 1 calc R . .
H40B H 0.8605 0.7433 -0.0518 0.103 Uiso 1 1 calc R . .
H40C H 0.8769 0.7868 0.0252 0.103 Uiso 1 1 calc R . .
C38 C 0.6561(6) 0.6754(6) -0.0933(4) 0.076(3) Uani 1 1 d . . .
H38A H 0.6150 0.7133 -0.1267 0.114 Uiso 1 1 calc R . .
H38B H 0.6096 0.6327 -0.0885 0.114 Uiso 1 1 calc R . .
H38C H 0.7151 0.6571 -0.1132 0.114 Uiso 1 1 calc R . .
C37 C 0.0761(6) 0.8012(5) 0.1813(5) 0.078(3) Uani 1 1 d . . .
H37A H 0.0433 0.8291 0.1363 0.117 Uiso 1 1 calc R . .
H37B H 0.1048 0.8372 0.2210 0.117 Uiso 1 1 calc R . .
H37C H 0.0224 0.7690 0.1954 0.117 Uiso 1 1 calc R . .
C35 C 0.2331(7) 0.6963(5) 0.2577(4) 0.075(3) Uani 1 1 d . . .
H35A H 0.2752 0.7334 0.2917 0.113 Uiso 1 1 calc R . .
H35B H 0.2772 0.6517 0.2547 0.113 Uiso 1 1 calc R . .
H35C H 0.1709 0.6810 0.2757 0.113 Uiso 1 1 calc R . .
C39 C 0.7828(7) 0.6360(5) 0.0479(5) 0.085(3) Uani 1 1 d . . .
H39A H 0.7318 0.6016 0.0624 0.128 Uiso 1 1 calc R . .
H39B H 0.8356 0.6529 0.0918 0.128 Uiso 1 1 calc R . .
H39C H 0.8190 0.6094 0.0149 0.128 Uiso 1 1 calc R . .
C36 C 0.1099(7) 0.6589(5) 0.1126(5) 0.086(3) Uani 1 1 d . . .
H36A H 0.0802 0.6740 0.0614 0.129 Uiso 1 1 calc R . .
H36B H 0.0517 0.6451 0.1355 0.129 Uiso 1 1 calc R . .
H36C H 0.1572 0.6151 0.1139 0.129 Uiso 1 1 calc R . .
Co1 Co 0.61523(7) 0.78308(6) 0.06033(5) 0.0412(3) Uani 1 1 d . . .
Co2 Co 0.29266(7) 0.79652(5) 0.10609(5) 0.0388(3) Uani 1 1 d . . .
P2 P 0.44206(14) 0.78237(10) 0.18791(10) 0.0368(5) Uani 1 1 d . . .
P1 P 0.46444(14) 0.78658(10) -0.02158(9) 0.0366(5) Uani 1 1 d . . .
P3 P 0.71081(15) 0.71957(13) -0.00021(11) 0.0507(6) Uani 1 1 d . . .
P4 P 0.18753(15) 0.73995(13) 0.16445(11) 0.0532(6) Uani 1 1 d . . .
C9 C 0.7440(6) 0.7986(6) 0.1495(4) 0.061(2) Uani 1 1 d . . .
H9 H 0.8132 0.7803 0.1495 0.073 Uiso 1 1 calc R . .
C29 C 0.4623(5) 0.8452(4) 0.2719(3) 0.0398(17) Uani 1 1 d . . .
C4 C 0.1666(6) 0.8242(5) 0.0172(4) 0.052(2) Uani 1 1 d . . .
H4 H 0.0950 0.8109 0.0163 0.063 Uiso 1 1 calc R . .
C11 C 0.4168(5) 0.6931(4) -0.0671(4) 0.0383(17) Uani 1 1 d . . .
C16 C 0.3726(6) 0.6816(4) -0.1429(4) 0.0489(19) Uani 1 1 d . . .
H16 H 0.3638 0.7236 -0.1756 0.059 Uiso 1 1 calc R . .
C34 C 0.3741(6) 0.8892(4) 0.2828(4) 0.050(2) Uani 1 1 d . . .
H34 H 0.3070 0.8848 0.2485 0.060 Uiso 1 1 calc R . .
C17 C 0.4517(6) 0.8539(4) -0.1026(4) 0.0428(18) Uani 1 1 d . . .
C12 C 0.4269(6) 0.6294(4) -0.0200(4) 0.0484(19) Uani 1 1 d . . .
H12 H 0.4573 0.6358 0.0311 0.058 Uiso 1 1 calc R . .
C5 C 0.2387(6) 0.7769(4) -0.0094(4) 0.0474(19) Uani 1 1 d . . .
H5 H 0.2224 0.7295 -0.0336 0.057 Uiso 1 1 calc R . .
C1 C 0.3426(5) 0.8151(4) 0.0074(3) 0.0366(17) Uani 1 1 d . . .
C6 C 0.5700(5) 0.8018(4) 0.1622(3) 0.0403(18) Uani 1 1 d . . .
C28 C 0.4347(6) 0.6217(5) 0.1831(5) 0.063(2) Uani 1 1 d . . .
H28 H 0.3962 0.6311 0.1340 0.076 Uiso 1 1 calc R . .
C22 C 0.5449(6) 0.8874(4) -0.1162(5) 0.057(2) Uani 1 1 d . . .
H22 H 0.6124 0.8769 -0.0842 0.068 Uiso 1 1 calc R . .
C23 C 0.4714(5) 0.6836(4) 0.2281(4) 0.0441(18) Uani 1 1 d . . .
C18 C 0.3517(7) 0.8717(4) -0.1512(4) 0.060(2) Uani 1 1 d . . .
H18 H 0.2882 0.8504 -0.1427 0.072 Uiso 1 1 calc R . .
C30 C 0.5601(6) 0.8559(4) 0.3236(4) 0.053(2) Uani 1 1 d . . .
H30 H 0.6213 0.8295 0.3170 0.063 Uiso 1 1 calc R . .
C7 C 0.5951(5) 0.8754(4) 0.1306(4) 0.0471(19) Uani 1 1 d . . .
H7 H 0.5477 0.9170 0.1169 0.056 Uiso 1 1 calc R . .
C33 C 0.3842(7) 0.9384(5) 0.3427(5) 0.065(2) Uani 1 1 d . . .
H33 H 0.3247 0.9677 0.3478 0.079 Uiso 1 1 calc R . .
C2 C 0.3261(6) 0.8887(4) 0.0409(4) 0.0479(19) Uani 1 1 d . . .
H2 H 0.3793 0.9263 0.0569 0.057 Uiso 1 1 calc R . .
C24 C 0.5266(6) 0.6671(5) 0.3021(4) 0.063(2) Uani 1 1 d . . .
H24 H 0.5522 0.7073 0.3354 0.076 Uiso 1 1 calc R . .
C14 C 0.3511(7) 0.5450(5) -0.1228(5) 0.068(2) Uani 1 1 d . . .
H14 H 0.3297 0.4958 -0.1411 0.082 Uiso 1 1 calc R . .
C10 C 0.6642(6) 0.7560(5) 0.1749(4) 0.053(2) Uani 1 1 d . . .
H10 H 0.6726 0.7067 0.1961 0.064 Uiso 1 1 calc R . .
C19 C 0.3453(9) 0.9204(5) -0.2115(5) 0.076(3) Uani 1 1 d . . .
H19 H 0.2780 0.9322 -0.2430 0.091 Uiso 1 1 calc R . .
C21 C 0.5381(9) 0.9361(5) -0.1768(6) 0.077(3) Uani 1 1 d . . .
H21 H 0.6009 0.9587 -0.1852 0.093 Uiso 1 1 calc R . .
C3 C 0.2158(6) 0.8943(5) 0.0455(4) 0.057(2) Uani 1 1 d . . .
H3 H 0.1830 0.9359 0.0637 0.069 Uiso 1 1 calc R . .
C32 C 0.4811(9) 0.9449(5) 0.3949(5) 0.072(3) Uani 1 1 d . . .
H32 H 0.4867 0.9764 0.4368 0.086 Uiso 1 1 calc R . .
C8 C 0.7048(6) 0.8722(6) 0.1244(4) 0.060(2) Uani 1 1 d . . .
H8 H 0.7431 0.9113 0.1071 0.072 Uiso 1 1 calc R . .
C31 C 0.5704(7) 0.9042(5) 0.3847(4) 0.063(2) Uani 1 1 d . . .
H31 H 0.6373 0.9094 0.4189 0.076 Uiso 1 1 calc R . .
C25 C 0.5430(8) 0.5915(5) 0.3258(5) 0.080(3) Uani 1 1 d . . .
H25 H 0.5799 0.5815 0.3752 0.096 Uiso 1 1 calc R . .
C13 C 0.3935(6) 0.5573(5) -0.0468(4) 0.061(2) Uani 1 1 d . . .
H13 H 0.3993 0.5159 -0.0135 0.073 Uiso 1 1 calc R . .
C15 C 0.3413(6) 0.6081(5) -0.1709(4) 0.058(2) Uani 1 1 d . . .
H15 H 0.3136 0.6011 -0.2222 0.070 Uiso 1 1 calc R . .
C20 C 0.4387(11) 0.9516(5) -0.2252(5) 0.088(3) Uani 1 1 d . . .
H20 H 0.4349 0.9831 -0.2669 0.105 Uiso 1 1 calc R . .
C26 C 0.5071(8) 0.5311(5) 0.2792(6) 0.088(3) Uani 1 1 d . . .
H26 H 0.5199 0.4804 0.2963 0.105 Uiso 1 1 calc R . .
C27 C 0.4517(8) 0.5455(5) 0.2067(6) 0.076(3) Uani 1 1 d . . .
H27 H 0.4260 0.5049 0.1739 0.091 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
C9 Co1 C10 40.1(3) . . ?
C9 Co1 C8 39.6(3) . . ?
C10 Co1 C8 67.2(3) . . ?
C9 Co1 C7 66.3(3) . . ?
C10 Co1 C7 66.8(3) . . ?
C8 Co1 C7 39.5(3) . . ?
C9 Co1 C6 66.5(3) . . ?
C10 Co1 C6 39.0(3) . . ?
C8 Co1 C6 67.4(3) . . ?
C7 Co1 C6 40.7(2) . . ?
C9 Co1 P1 167.3(2) . . ?
C10 Co1 P1 135.5(2) . . ?
C8 Co1 P1 130.4(3) . . ?
C7 Co1 P1 101.0(2) . . ?
C6 Co1 P1 103.51(19) . . ?
C9 Co1 P3 92.4(2) . . ?
C10 Co1 P3 109.8(2) . . ?
C8 Co1 P3 111.8(2) . . ?
C7 Co1 P3 151.2(2) . . ?
C6 Co1 P3 148.2(2) . . ?
P1 Co1 P3 99.89(10) . . ?
C4 Co2 C1 67.2(3) . . ?
C4 Co2 C5 39.4(3) . . ?
C1 Co2 C5 40.3(3) . . ?
C4 Co2 C2 66.0(3) . . ?
C1 Co2 C2 40.6(2) . . ?
C5 Co2 C2 66.8(3) . . ?
C4 Co2 C3 39.3(3) . . ?
C1 Co2 C3 67.6(3) . . ?
C5 Co2 C3 66.5(3) . . ?
C2 Co2 C3 39.4(3) . . ?
C4 Co2 P2 168.7(2) . . ?
C1 Co2 P2 103.16(19) . . ?
C5 Co2 P2 135.7(2) . . ?
C2 Co2 P2 102.9(2) . . ?
C3 Co2 P2 132.7(2) . . ?
C4 Co2 P4 92.6(2) . . ?
C1 Co2 P4 149.68(19) . . ?
C5 Co2 P4 110.0(2) . . ?
C2 Co2 P4 150.5(2) . . ?
C3 Co2 P4 111.3(2) . . ?
P2 Co2 P4 98.58(10) . . ?
C6 P2 C29 98.8(3) . . ?
C6 P2 C23 99.6(3) . . ?
C29 P2 C23 103.5(3) . . ?
C6 P2 Co2 119.4(2) . . ?
C29 P2 Co2 116.2(2) . . ?
C23 P2 Co2 116.4(2) . . ?
C1 P1 C11 99.2(3) . . ?
C1 P1 C17 98.4(3) . . ?
C11 P1 C17 103.2(3) . . ?
C1 P1 Co1 118.8(2) . . ?
C11 P1 Co1 115.7(2) . . ?
C17 P1 Co1 118.2(2) . . ?
C39 P3 C38 98.9(4) . . ?
C39 P3 C40 100.3(4) . . ?
C38 P3 C40 99.2(4) . . ?
C39 P3 Co1 115.9(3) . . ?
C38 P3 Co1 124.1(3) . . ?
C40 P3 Co1 114.6(3) . . ?
C35 P4 C36 100.3(4) . . ?
C35 P4 C37 99.3(4) . . ?
C36 P4 C37 100.8(4) . . ?
C35 P4 Co2 124.2(3) . . ?
C36 P4 Co2 114.2(3) . . ?
C37 P4 Co2 114.5(3) . . ?
C8 C9 C10 110.8(7) . . ?
C8 C9 Co1 72.7(4) . . ?
C10 C9 Co1 72.4(4) . . ?
C30 C29 C34 116.3(6) . . ?
C30 C29 P2 124.9(6) . . ?
C34 C29 P2 118.7(5) . . ?
C5 C4 C3 111.4(7) . . ?
C5 C4 Co2 72.1(4) . . ?
C3 C4 Co2 73.4(4) . . ?
C12 C11 C16 117.8(7) . . ?
C12 C11 P1 116.1(5) . . ?
C16 C11 P1 126.0(6) . . ?
C11 C16 C15 120.8(7) . . ?
C33 C34 C29 121.7(7) . . ?
C22 C17 C18 118.2(7) . . ?
C22 C17 P1 119.2(6) . . ?
C18 C17 P1 122.6(6) . . ?
C13 C12 C11 121.7(7) . . ?
C4 C5 C1 107.3(6) . . ?
C4 C5 Co2 68.5(4) . . ?
C1 C5 Co2 69.4(4) . . ?
C5 C1 C2 106.1(6) . . ?
C5 C1 P1 127.6(5) . . ?
C2 C1 P1 125.5(5) . . ?
C5 C1 Co2 70.3(4) . . ?
C2 C1 Co2 70.2(4) . . ?
P1 C1 Co2 132.0(3) . . ?
C10 C6 C7 107.4(6) . . ?
C10 C6 P2 128.7(6) . . ?
C7 C6 P2 123.6(5) . . ?
C10 C6 Co1 70.1(4) . . ?
C7 C6 Co1 69.6(4) . . ?
P2 C6 Co1 130.4(3) . . ?
C23 C28 C27 123.5(8) . . ?
C21 C22 C17 120.4(8) . . ?
C28 C23 C24 116.5(7) . . ?
C28 C23 P2 118.2(6) . . ?
C24 C23 P2 125.2(6) . . ?
C19 C18 C17 121.2(8) . . ?
C31 C30 C29 122.2(8) . . ?
C8 C7 C6 107.8(7) . . ?
C8 C7 Co1 70.0(4) . . ?
C6 C7 Co1 69.8(4) . . ?
C32 C33 C34 120.6(8) . . ?
C3 C2 C1 109.2(7) . . ?
C3 C2 Co2 71.4(4) . . ?
C1 C2 Co2 69.2(4) . . ?
C25 C24 C23 120.2(8) . . ?
C13 C14 C15 118.3(7) . . ?
C6 C10 C9 107.2(7) . . ?
C6 C10 Co1 70.9(4) . . ?
C9 C10 Co1 67.5(4) . . ?
C20 C19 C18 119.9(9) . . ?
C20 C21 C22 120.5(9) . . ?
C4 C3 C2 105.9(7) . . ?
C4 C3 Co2 67.3(4) . . ?
C2 C3 Co2 69.1(4) . . ?
C33 C32 C31 119.3(7) . . ?
C9 C8 C7 106.6(7) . . ?
C9 C8 Co1 67.7(4) . . ?
C7 C8 Co1 70.5(4) . . ?
C30 C31 C32 119.8(8) . . ?
C26 C25 C24 121.8(8) . . ?
C12 C13 C14 120.8(7) . . ?
C14 C15 C16 120.5(7) . . ?
C19 C20 C21 119.8(9) . . ?
C25 C26 C27 119.3(8) . . ?
C26 C27 C28 118.7(8) . . ?
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
C40 P3 1.845(7) . ?
C38 P3 1.846(8) . ?
C37 P4 1.845(8) . ?
C35 P4 1.831(8) . ?
C39 P3 1.817(8) . ?
C36 P4 1.838(8) . ?
Co1 C9 2.030(7) . ?
Co1 C10 2.095(7) . ?
Co1 C8 2.095(7) . ?
Co1 C7 2.103(7) . ?
Co1 C6 2.106(6) . ?
Co1 P1 2.127(2) . ?
Co1 P3 2.130(2) . ?
Co2 C4 2.044(7) . ?
Co2 C1 2.080(6) . ?
Co2 C5 2.091(7) . ?
Co2 C2 2.093(7) . ?
Co2 C3 2.123(7) . ?
Co2 P2 2.126(2) . ?
Co2 P4 2.133(2) . ?
P2 C6 1.822(7) . ?
P2 C29 1.850(7) . ?
P2 C23 1.859(8) . ?
P1 C1 1.814(7) . ?
P1 C11 1.849(7) . ?
P1 C17 1.861(7) . ?
C9 C8 1.400(11) . ?
C9 C10 1.416(10) . ?
C29 C30 1.378(9) . ?
C29 C34 1.404(9) . ?
C4 C5 1.396(10) . ?
C4 C3 1.402(10) . ?
C11 C12 1.384(9) . ?
C11 C16 1.383(9) . ?
C16 C15 1.390(10) . ?
C34 C33 1.369(10) . ?
C17 C22 1.388(9) . ?
C17 C18 1.397(10) . ?
C12 C13 1.367(9) . ?
C5 C1 1.437(9) . ?
C1 C2 1.447(9) . ?
C6 C10 1.402(9) . ?
C6 C7 1.463(9) . ?
C28 C23 1.360(10) . ?
C28 C27 1.385(11) . ?
C22 C21 1.380(11) . ?
C23 C24 1.398(9) . ?
C18 C19 1.374(10) . ?
C30 C31 1.377(10) . ?
C7 C8 1.420(9) . ?
C33 C32 1.366(11) . ?
C2 C3 1.422(10) . ?
C24 C25 1.376(10) . ?
C14 C13 1.384(10) . ?
C14 C15 1.388(10) . ?
C19 C20 1.375(13) . ?
C21 C20 1.380(13) . ?
C32 C31 1.381(11) . ?
C25 C26 1.355(11) . ?
C26 C27 1.367(11) . ?
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 111 4 ' '
2 0.000 0.500 0.500 12 0 ' '
3 0.250 0.024 0.448 9 0 ' '
4 0.250 0.524 0.052 9 0 ' '
5 0.500 0.500 0.500 111 4 ' '
6 0.500 0.000 1.000 12 0 ' '
7 0.750 0.476 0.948 9 0 ' '
8 0.750 0.976 0.552 9 0 ' '
