#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/99/4079992.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_4079992
loop_
_publ_author_name
'Berenguer, Jesús R.'
'Fernández, Julio'
'Lalinde, Elena'
'Sánchez, Sergio'
_publ_section_title
;
 New Trans-Configured Acetylide--Cyanide Platinum(II) Anions:
 Spectroscopic and Optical Studies
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              835
_journal_paper_doi               10.1021/om301134k
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C54.25 H84.5 F6 N4 O0.75 Pt'
_chemical_formula_weight         1113.85
_chemical_name_common            jfc196
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-11-14T16:43:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9621(8)
_cell_length_b                   16.9621(8)
_cell_length_c                   20.3077(5)
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    120(2)
_cell_volume                     5842.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0477835
_diffrn_orient_matrix_UB_12      -0.0260679
_diffrn_orient_matrix_UB_13      -0.0189161
_diffrn_orient_matrix_UB_21      -0.0247184
_diffrn_orient_matrix_UB_22      0.0011781
_diffrn_orient_matrix_UB_23      -0.0446943
_diffrn_orient_matrix_UB_31      0.0241128
_diffrn_orient_matrix_UB_32      0.0528655
_diffrn_orient_matrix_UB_33      -0.0083315
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5869
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.7692
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+4.6261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                4546
_reflns_number_total             5869
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om301134k_si_003.cif
_cod_data_source_block           complex2.0.75(CH3)2CO
_cod_original_sg_symbol_H-M      p_41_21_2
_cod_original_formula_sum        'C54.25 H84.50 F6 N4 O0.75 Pt'
_cod_database_code               4079992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+3/4'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
'-y, -x, -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
Pt1 Pt 0.353871(15) 0.353871(15) 0 0.03942(12) Uani 1 2 d S . .
N1 N 0.2229(3) 0.2229(3) 0 0.058(2) Uani 1 2 d S . .
N2 N 0.4852(4) 0.4852(4) 0 0.070(3) Uani 1 2 d S . .
C1 C 0.2708(4) 0.2708(4) 0 0.046(2) Uani 1 2 d S . .
C2 C 0.4375(5) 0.4375(5) 0 0.054(2) Uani 1 2 d S . .
C3 C 0.3916(4) 0.3145(4) 0.0875(4) 0.0442(17) Uani 1 1 d . . .
C4 C 0.4142(5) 0.2896(5) 0.1395(3) 0.0490(18) Uani 1 1 d . . .
C5 C 0.4417(6) 0.2560(6) 0.1997(4) 0.0729(9) Uani 1 1 d . . .
C6 C 0.4971(6) 0.1965(6) 0.2021(4) 0.0729(9) Uani 1 1 d . . .
H6 H 0.5197 0.1791 0.1618 0.087 Uiso 1 1 calc R . .
C7 C 0.5218(5) 0.1605(5) 0.2598(4) 0.0729(9) Uani 1 1 d . . .
H7 H 0.5586 0.1184 0.2587 0.087 Uiso 1 1 calc R . .
C8 C 0.4919(6) 0.1871(6) 0.3184(4) 0.0729(9) Uani 1 1 d . . .
C9 C 0.4379(6) 0.2480(6) 0.3192(4) 0.0729(9) Uani 1 1 d . . .
H9 H 0.4181 0.2666 0.3601 0.087 Uiso 1 1 calc R . .
C10 C 0.4118(6) 0.2826(5) 0.2605(4) 0.0729(9) Uani 1 1 d . . .
H10 H 0.3741 0.3239 0.2618 0.087 Uiso 1 1 calc R . .
C11 C 0.5151(7) 0.1498(7) 0.3822(4) 0.0729(9) Uani 1 1 d . . .
F1 F 0.5873(5) 0.1329(7) 0.3864(3) 0.165(4) Uani 1 1 d . . .
F2 F 0.4797(6) 0.0856(7) 0.3936(4) 0.188(4) Uani 1 1 d . . .
F3 F 0.5005(10) 0.1904(8) 0.4341(3) 0.290(9) Uani 1 1 d . . .
N3 N 0.2826(5) 0.6137(4) 0.0454(3) 0.0594(19) Uani 1 1 d . . .
C12 C 0.3255(6) 0.5600(5) 0.0940(4) 0.068(3) Uani 1 1 d . . .
H12A H 0.3298 0.507 0.0738 0.082 Uiso 1 1 calc R . .
H12B H 0.3797 0.5804 0.0996 0.082 Uiso 1 1 calc R . .
C13 C 0.2897(7) 0.5504(5) 0.1611(4) 0.079(3) Uani 1 1 d . . .
H13A H 0.2378 0.524 0.1575 0.095 Uiso 1 1 calc R . .
H13B H 0.2818 0.6027 0.1817 0.095 Uiso 1 1 calc R . .
C14 C 0.3456(8) 0.5004(6) 0.2033(4) 0.096(4) Uani 1 1 d . . .
H14A H 0.398 0.5262 0.2056 0.115 Uiso 1 1 calc R . .
H14B H 0.3525 0.4479 0.183 0.115 Uiso 1 1 calc R . .
C15 C 0.3116(10) 0.4911(7) 0.2737(5) 0.138(6) Uani 1 1 d . . .
H15A H 0.3092 0.5428 0.2951 0.206 Uiso 1 1 calc R . .
H15B H 0.3457 0.4559 0.2994 0.206 Uiso 1 1 calc R . .
H15C H 0.2585 0.4686 0.2711 0.206 Uiso 1 1 calc R . .
C16 C 0.2838(6) 0.6974(5) 0.0698(4) 0.064(3) Uani 1 1 d . . .
H16A H 0.2597 0.6981 0.1142 0.077 Uiso 1 1 calc R . .
H16B H 0.2494 0.729 0.0406 0.077 Uiso 1 1 calc R . .
C17 C 0.3623(6) 0.7383(5) 0.0742(4) 0.064(2) Uani 1 1 d . . .
H17A H 0.3901 0.7342 0.0315 0.077 Uiso 1 1 calc R . .
H17B H 0.3952 0.7127 0.1083 0.077 Uiso 1 1 calc R . .
C18 C 0.3500(7) 0.8250(5) 0.0917(5) 0.082(3) Uani 1 1 d . . .
H18A H 0.3171 0.851 0.0578 0.099 Uiso 1 1 calc R . .
H18B H 0.3228 0.8296 0.1347 0.099 Uiso 1 1 calc R . .
C19 C 0.4296(8) 0.8636(10) 0.0951(5) 0.116(4) Uani 1 1 d . . .
H19A H 0.4673 0.8275 0.1158 0.174 Uiso 1 1 calc R . .
H19B H 0.4259 0.9121 0.1212 0.174 Uiso 1 1 calc R . .
H19C H 0.4475 0.8765 0.0505 0.174 Uiso 1 1 calc R . .
C20 C 0.1995(6) 0.5884(5) 0.0390(4) 0.068(3) Uani 1 1 d . . .
H20A H 0.1729 0.6251 0.0083 0.081 Uiso 1 1 calc R . .
H20B H 0.1739 0.5945 0.0825 0.081 Uiso 1 1 calc R . .
C21 C 0.1840(6) 0.5054(5) 0.0153(4) 0.066(3) Uani 1 1 d . . .
H21A H 0.2128 0.497 -0.0265 0.08 Uiso 1 1 calc R . .
H21B H 0.2053 0.4678 0.048 0.08 Uiso 1 1 calc R . .
C22 C 0.0986(6) 0.4877(6) 0.0044(6) 0.093(3) Uani 1 1 d . . .
H22A H 0.0762 0.5275 -0.0259 0.111 Uiso 1 1 calc R . .
H22B H 0.0703 0.4922 0.0469 0.111 Uiso 1 1 calc R . .
C23 C 0.0851(6) 0.4072(6) -0.0236(5) 0.082(3) Uani 1 1 d . . .
H23A H 0.1139 0.4019 -0.0651 0.124 Uiso 1 1 calc R . .
H23B H 0.0286 0.3995 -0.0316 0.124 Uiso 1 1 calc R . .
H23C H 0.1038 0.3673 0.0077 0.124 Uiso 1 1 calc R . .
C24 C 0.3254(7) 0.6068(6) -0.0187(4) 0.0928(18) Uani 1 1 d . B .
H24A H 0.3235 0.5509 -0.0327 0.111 Uiso 1 1 calc R . .
H24B H 0.3815 0.6201 -0.0109 0.111 Uiso 1 1 calc R . .
C25 C 0.2961(7) 0.6569(6) -0.0752(4) 0.0928(18) Uani 1 1 d . . .
H25A H 0.243 0.6383 -0.0881 0.111 Uiso 1 1 calc R A 1
H25B H 0.291 0.712 -0.0598 0.111 Uiso 1 1 calc R A 1
C26 C 0.3487(7) 0.6555(6) -0.1351(4) 0.0928(18) Uani 0.5 1 d PD B 1
H26A H 0.362 0.6002 -0.1456 0.111 Uiso 0.5 1 calc PR B 1
H26B H 0.3984 0.6834 -0.1247 0.111 Uiso 0.5 1 calc PR B 1
C27 C 0.3113(13) 0.6936(13) -0.1951(7) 0.0928(18) Uani 0.5 1 d PD B 1
H27A H 0.2581 0.6723 -0.2014 0.139 Uiso 0.5 1 calc PR B 1
H27B H 0.3433 0.6822 -0.2341 0.139 Uiso 0.5 1 calc PR B 1
H27C H 0.3082 0.7507 -0.1885 0.139 Uiso 0.5 1 calc PR B 1
C26B C 0.3487(7) 0.6555(6) -0.1351(4) 0.0928(18) Uani 0.5 1 d PD B 2
H26C H 0.3125 0.6524 -0.1732 0.111 Uiso 0.5 1 calc PR B 2
H26D H 0.373 0.7086 -0.137 0.111 Uiso 0.5 1 calc PR B 2
C27B C 0.4137(12) 0.5994(12) -0.1502(9) 0.0928(18) Uani 0.5 1 d PD B 2
H27D H 0.407 0.5514 -0.1239 0.139 Uiso 0.5 1 calc PR B 2
H27E H 0.4644 0.6239 -0.1395 0.139 Uiso 0.5 1 calc PR B 2
H27F H 0.4124 0.5859 -0.1971 0.139 Uiso 0.5 1 calc PR B 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
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
C1 Pt1 C3 89.4(2) . .
C1 Pt1 C3 89.4(2) . 5
C3 Pt1 C3 178.8(4) . 5
C1 Pt1 C2 180.0(3) . .
C3 Pt1 C2 90.6(2) . .
C3 Pt1 C2 90.6(2) 5 .
N1 C1 Pt1 180.0(8) . .
N2 C2 Pt1 180.0(9) . .
C4 C3 Pt1 178.8(7) . .
C3 C4 C5 177.0(8) . .
C6 C5 C10 116.6(8) . .
C6 C5 C4 123.0(8) . .
C10 C5 C4 120.4(9) . .
C5 C6 C7 123.9(8) . .
C5 C6 H6 118 . .
C7 C6 H6 118 . .
C8 C7 C6 118.6(9) . .
C8 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C7 C8 C9 120.0(8) . .
C7 C8 C11 121.2(10) . .
C9 C8 C11 118.8(8) . .
C8 C9 C10 121.0(8) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C9 C10 C5 119.9(9) . .
C9 C10 H10 120.1 . .
C5 C10 H10 120.1 . .
F1 C11 F2 104.7(11) . .
F1 C11 F3 104.7(10) . .
F2 C11 F3 102.8(12) . .
F1 C11 C8 114.2(9) . .
F2 C11 C8 113.4(9) . .
F3 C11 C8 115.7(10) . .
C20 N3 C24 111.3(8) . .
C20 N3 C16 108.5(7) . .
C24 N3 C16 110.7(7) . .
C20 N3 C12 109.8(7) . .
C24 N3 C12 106.5(6) . .
C16 N3 C12 110.1(7) . .
C13 C12 N3 117.3(8) . .
C13 C12 H12A 108 . .
N3 C12 H12A 108 . .
C13 C12 H12B 108 . .
N3 C12 H12B 108 . .
H12A C12 H12B 107.2 . .
C12 C13 C14 108.5(8) . .
C12 C13 H13A 110 . .
C14 C13 H13A 110 . .
C12 C13 H13B 110 . .
C14 C13 H13B 110 . .
H13A C13 H13B 108.4 . .
C13 C14 C15 110.0(10) . .
C13 C14 H14A 109.7 . .
C15 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
C15 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 C17 117.9(7) . .
N3 C16 H16A 107.8 . .
C17 C16 H16A 107.8 . .
N3 C16 H16B 107.8 . .
C17 C16 H16B 107.8 . .
H16A C16 H16B 107.2 . .
C16 C17 C18 109.7(8) . .
C16 C17 H17A 109.7 . .
C18 C17 H17A 109.7 . .
C16 C17 H17B 109.7 . .
C18 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
C19 C18 C17 107.9(10) . .
C19 C18 H18A 110.1 . .
C17 C18 H18A 110.1 . .
C19 C18 H18B 110.1 . .
C17 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N3 C20 C21 117.7(7) . .
N3 C20 H20A 107.9 . .
C21 C20 H20A 107.9 . .
N3 C20 H20B 107.9 . .
C21 C20 H20B 107.9 . .
H20A C20 H20B 107.2 . .
C22 C21 C20 113.7(8) . .
C22 C21 H21A 108.8 . .
C20 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
C20 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 C23 112.8(8) . .
C21 C22 H22A 109 . .
C23 C22 H22A 109 . .
C21 C22 H22B 109 . .
C23 C22 H22B 109 . .
H22A C22 H22B 107.8 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C24 C25 117.2(8) . .
N3 C24 H24A 108 . .
C25 C24 H24A 108 . .
N3 C24 H24B 108 . .
C25 C24 H24B 108 . .
H24A C24 H24B 107.2 . .
C26 C25 C24 114.2(9) . .
C26 C25 H25A 108.7 . .
C24 C25 H25A 108.7 . .
C26 C25 H25B 108.7 . .
C24 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C25 C26 C27 113.2(10) . .
C25 C26 H26A 108.9 . .
C27 C26 H26A 108.9 . .
C25 C26 H26B 108.9 . .
C27 C26 H26B 108.9 . .
H26A C26 H26B 107.8 . .
H27D C27B H27E 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.992(10) .
Pt1 C3 2.004(8) .
Pt1 C3 2.004(8) 5
Pt1 C2 2.006(11) .
N1 C1 1.149(11) .
N2 C2 1.145(12) .
C3 C4 1.199(9) .
C4 C5 1.427(11) .
C5 C6 1.381(13) .
C5 C10 1.410(12) .
C6 C7 1.385(11) .
C6 H6 0.95 .
C7 C8 1.370(11) .
C7 H7 0.95 .
C8 C9 1.380(14) .
C8 C11 1.494(12) .
C9 C10 1.400(11) .
C9 H9 0.95 .
C10 H10 0.95 .
C11 F1 1.260(12) .
C11 F2 1.264(13) .
C11 F3 1.282(12) .
N3 C20 1.480(11) .
N3 C24 1.496(10) .
N3 C16 1.503(10) .
N3 C12 1.527(11) .
C12 C13 1.500(11) .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C14 1.534(14) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 C15 1.550(13) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 C17 1.504(14) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 C18 1.527(11) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 C19 1.503(17) .
C18 H18A 0.99 .
C18 H18B 0.99 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 C21 1.510(11) .
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 C22 1.495(12) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 C23 1.498(13) .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 C25 1.512(13) .
C24 H24A 0.99 .
C24 H24B 0.99 .
C25 C26 1.507(12) .
C25 H25A 0.99 .
C25 H25B 0.99 .
C26 C27 1.518(9) .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C27B H27D 0.98 .
C27B H27E 0.98 .
C27B H27F 0.98 .
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 0.146 0.854 0.750 157 23 0.75CO(CH3)2
2 0.354 0.354 0.500 157 23 0.75CO(CH3)2
3 0.646 0.646 0.000 157 23 0.75CO(CH3)2
4 0.854 0.146 0.250 157 23 0.75CO(CH3)2
