#------------------------------------------------------------------------------
#$Date: 2021-07-13 00:43:09 +0300 (Tue, 13 Jul 2021) $
#$Revision: 267471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518887.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_4518887
loop_
_publ_author_name
'Nabiyeva, Tomiris'
'Roufosse, Basile'
'Odachowski, Matylda'
'Baumgartner, Judith'
'Marschner, Christoph'
'Verma, Akalesh Kumar'
'Blom, Burgert'
_publ_section_title
;
 Osmium Arene Germyl, Stannyl, Germanate, and Stannate Complexes as
 Anticancer Agents
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c02665
_journal_year                    2021
_chemical_formula_sum            'C35 H36 Cl2 Os P2'
_chemical_formula_weight         779.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 96.071(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.397(2)
_cell_length_b                   19.505(4)
_cell_length_c                   15.746(3)
_cell_measurement_reflns_used    10470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.528
_cell_measurement_theta_min      4.639
_cell_volume                     3480.7(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       'ω 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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27486
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.930
_exptl_absorpt_correction_T_max  0.7984
_exptl_absorpt_correction_T_min  0.4784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+3.4988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                6287
_reflns_number_total             7098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao1c02665_si_002.cif
_cod_data_source_block           4_1327j
_cod_original_cell_volume        3480.6(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4518887
_platon_squeeze_void_probe_radius 1.20
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
Os1 Os 0.109267(13) 0.128933(8) 0.981207(10) 0.01412(6) Uani 1 1 d . . .
P2 P -0.07170(10) 0.37568(5) 0.97544(7) 0.0177(2) Uani 1 1 d . . .
P1 P 0.09421(9) 0.24834(5) 0.96018(7) 0.0153(2) Uani 1 1 d . . .
Cl1 Cl -0.07472(9) 0.12629(5) 0.88908(7) 0.0193(2) Uani 1 1 d . . .
Cl2 Cl -0.00574(9) 0.14572(5) 1.10072(6) 0.0199(2) Uani 1 1 d . . .
C1 C 0.1867(4) 0.3035(2) 1.0332(3) 0.0178(9) Uani 1 1 d . . .
C2 C 0.2178(4) 0.3693(2) 1.0095(3) 0.0253(10) Uani 1 1 d . . .
H2 H 0.1986 0.3846 0.9525 0.030 Uiso 1 1 calc R . .
C3 C 0.2758(4) 0.3257(3) 1.1767(3) 0.0321(12) Uani 1 1 d . . .
H3 H 0.2970 0.3107 1.2336 0.039 Uiso 1 1 calc R . .
C4 C 0.2151(4) 0.2819(2) 1.1172(3) 0.0237(10) Uani 1 1 d . . .
H4 H 0.1932 0.2373 1.1340 0.028 Uiso 1 1 calc R . .
C5 C 0.3048(4) 0.3908(3) 1.1524(4) 0.0356(13) Uani 1 1 d . . .
H5 H 0.3442 0.4211 1.1933 0.043 Uiso 1 1 calc R . .
C6 C 0.2772(4) 0.4124(3) 1.0699(4) 0.0333(12) Uani 1 1 d . . .
H6 H 0.2989 0.4572 1.0538 0.040 Uiso 1 1 calc R . .
C7 C 0.2996(4) 0.1300(2) 0.9918(3) 0.0196(9) Uani 1 1 d . . .
H7 H 0.3509 0.1682 1.0009 0.024 Uiso 1 1 calc R . .
C8 C 0.1475(4) 0.0175(2) 0.9641(3) 0.0178(9) Uani 1 1 d . . .
H8 H 0.0967 -0.0210 0.9553 0.021 Uiso 1 1 calc R . .
C9 C 0.1801(4) 0.0555(2) 0.8918(3) 0.0196(9) Uani 1 1 d . . .
C10 C 0.2583(4) 0.1104(2) 0.9069(3) 0.0202(9) Uani 1 1 d . . .
H10 H 0.2840 0.1349 0.8601 0.024 Uiso 1 1 calc R . .
C11 C 0.1899(4) 0.0367(2) 1.0471(3) 0.0237(10) Uani 1 1 d . . .
H11 H 0.1672 0.0109 1.0939 0.028 Uiso 1 1 calc R . .
C12 C 0.2660(4) 0.0938(2) 1.0630(3) 0.0216(10) Uani 1 1 d . . .
C13 C 0.1367(4) 0.2713(2) 0.8554(3) 0.0190(9) Uani 1 1 d . . .
C14 C -0.0180(4) 0.3657(2) 1.2405(3) 0.0286(11) Uani 1 1 d . . .
H14 H -0.0098 0.3325 1.2848 0.034 Uiso 1 1 calc R . .
C15 C -0.0373(4) 0.3445(2) 1.1554(3) 0.0240(10) Uani 1 1 d . . .
H15 H -0.0426 0.2971 1.1419 0.029 Uiso 1 1 calc R . .
C16 C -0.0487(4) 0.3933(2) 1.0907(3) 0.0217(9) Uani 1 1 d . . .
C17 C -0.0107(4) 0.4343(3) 1.2606(3) 0.0329(12) Uani 1 1 d . . .
H17 H 0.0025 0.4482 1.3186 0.039 Uiso 1 1 calc R . .
C18 C -0.0227(4) 0.4827(2) 1.1969(3) 0.0292(11) Uani 1 1 d . . .
H18 H -0.0179 0.5301 1.2109 0.035 Uiso 1 1 calc R . .
C19 C -0.0416(4) 0.4623(2) 1.1125(3) 0.0254(10) Uani 1 1 d . . .
H19 H -0.0500 0.4960 1.0688 0.030 Uiso 1 1 calc R . .
C20 C -0.0559(3) 0.2814(2) 0.9662(3) 0.0164(8) Uani 1 1 d . . .
H20A H -0.0875 0.2600 1.0161 0.020 Uiso 1 1 calc R . .
H20B H -0.1061 0.2662 0.9145 0.020 Uiso 1 1 calc R . .
C21 C -0.2334(4) 0.3820(2) 0.9550(3) 0.0189(9) Uani 1 1 d . . .
C22 C -0.3103(4) 0.3747(3) 1.0169(3) 0.0330(12) Uani 1 1 d . . .
H22 H -0.2799 0.3652 1.0742 0.040 Uiso 1 1 calc R . .
C23 C -0.2808(5) 0.3966(3) 0.8721(3) 0.0379(13) Uani 1 1 d . . .
H23 H -0.2296 0.4034 0.8290 0.045 Uiso 1 1 calc R . .
C24 C -0.4309(5) 0.3810(3) 0.9962(3) 0.0358(12) Uani 1 1 d . . .
H24 H -0.4823 0.3762 1.0395 0.043 Uiso 1 1 calc R . .
C25 C -0.4765(4) 0.3941(3) 0.9140(3) 0.0334(12) Uani 1 1 d . . .
H25 H -0.5594 0.3981 0.9001 0.040 Uiso 1 1 calc R . .
C26 C -0.4013(5) 0.4016(3) 0.8514(3) 0.0417(14) Uani 1 1 d . . .
H26 H -0.4325 0.4102 0.7940 0.050 Uiso 1 1 calc R . .
C27 C 0.0563(4) 0.2719(2) 0.7831(3) 0.0255(10) Uani 1 1 d . . .
H27 H -0.0256 0.2673 0.7885 0.031 Uiso 1 1 calc R . .
C28 C 0.0947(5) 0.2792(3) 0.7025(3) 0.0314(11) Uani 1 1 d . . .
H28 H 0.0390 0.2790 0.6531 0.038 Uiso 1 1 calc R . .
C29 C 0.2573(4) 0.2782(2) 0.8461(3) 0.0210(9) Uani 1 1 d . . .
H29 H 0.3137 0.2773 0.8950 0.025 Uiso 1 1 calc R . .
C30 C 0.2136(5) 0.2866(2) 0.6940(3) 0.0312(11) Uani 1 1 d . . .
H30 H 0.2395 0.2920 0.6390 0.037 Uiso 1 1 calc R . .
C31 C 0.2941(4) 0.2863(2) 0.7653(3) 0.0264(10) Uani 1 1 d . . .
H31 H 0.3757 0.2917 0.7593 0.032 Uiso 1 1 calc R . .
C32 C 0.1310(4) 0.0319(2) 0.8042(3) 0.0237(10) Uani 1 1 d . . .
H32 H 0.0463 0.0195 0.8066 0.028 Uiso 1 1 calc R . .
C33 C 0.1969(4) -0.0335(2) 0.7822(3) 0.0294(11) Uani 1 1 d . . .
H33A H 0.2811 -0.0233 0.7825 0.044 Uiso 1 1 calc R . .
H33B H 0.1654 -0.0497 0.7254 0.044 Uiso 1 1 calc R . .
H33C H 0.1861 -0.0690 0.8247 0.044 Uiso 1 1 calc R . .
C34 C 0.1361(5) 0.0858(2) 0.7351(3) 0.0297(11) Uani 1 1 d . . .
H34A H 0.0956 0.1274 0.7512 0.045 Uiso 1 1 calc R . .
H34B H 0.0974 0.0682 0.6809 0.045 Uiso 1 1 calc R . .
H34C H 0.2187 0.0966 0.7286 0.045 Uiso 1 1 calc R . .
C35 C 0.3101(5) 0.1124(3) 1.1536(3) 0.0337(12) Uani 1 1 d . . .
H35A H 0.3505 0.1568 1.1544 0.051 Uiso 1 1 calc R . .
H35B H 0.3652 0.0771 1.1777 0.051 Uiso 1 1 calc R . .
H35C H 0.2432 0.1153 1.1878 0.051 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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
C7 Os1 C10 38.17(16) . . ?
C7 Os1 C12 37.80(16) . . ?
C10 Os1 C12 68.54(16) . . ?
C7 Os1 C9 67.99(16) . . ?
C10 Os1 C9 36.93(15) . . ?
C12 Os1 C9 80.97(16) . . ?
C7 Os1 C11 67.01(16) . . ?
C10 Os1 C11 79.08(16) . . ?
C12 Os1 C11 37.36(16) . . ?
C9 Os1 C11 67.30(16) . . ?
C7 Os1 C8 79.13(15) . . ?
C10 Os1 C8 66.67(15) . . ?
C12 Os1 C8 67.11(16) . . ?
C9 Os1 C8 37.69(15) . . ?
C11 Os1 C8 36.40(15) . . ?
C7 Os1 P1 93.40(11) . . ?
C10 Os1 P1 97.88(12) . . ?
C12 Os1 P1 115.68(12) . . ?
C9 Os1 P1 125.08(11) . . ?
C11 Os1 P1 152.23(12) . . ?
C8 Os1 P1 162.76(11) . . ?
C7 Os1 Cl1 147.84(12) . . ?
C10 Os1 Cl1 110.33(12) . . ?
C12 Os1 Cl1 160.56(12) . . ?
C9 Os1 Cl1 87.49(11) . . ?
C11 Os1 Cl1 123.40(12) . . ?
C8 Os1 Cl1 94.28(11) . . ?
P1 Os1 Cl1 83.76(4) . . ?
C7 Os1 Cl2 124.02(12) . . ?
C10 Os1 Cl2 161.59(12) . . ?
C12 Os1 Cl2 93.42(12) . . ?
C9 Os1 Cl2 147.31(11) . . ?
C11 Os1 Cl2 88.74(12) . . ?
C8 Os1 Cl2 110.63(11) . . ?
P1 Os1 Cl2 86.46(4) . . ?
Cl1 Os1 Cl2 87.88(4) . . ?
C16 P2 C21 101.30(19) . . ?
C16 P2 C20 104.9(2) . . ?
C21 P2 C20 98.97(18) . . ?
C13 P1 C1 103.6(2) . . ?
C13 P1 C20 107.3(2) . . ?
C1 P1 C20 103.78(19) . . ?
C13 P1 Os1 110.35(14) . . ?
C1 P1 Os1 117.73(14) . . ?
C20 P1 Os1 113.19(14) . . ?
C4 C1 C2 119.5(4) . . ?
C4 C1 P1 118.7(3) . . ?
C2 C1 P1 121.4(3) . . ?
C6 C2 C1 119.6(5) . . ?
C5 C3 C4 119.6(5) . . ?
C1 C4 C3 120.1(4) . . ?
C6 C5 C3 120.6(5) . . ?
C5 C6 C2 120.5(5) . . ?
C12 C7 C10 121.5(4) . . ?
C12 C7 Os1 72.7(2) . . ?
C10 C7 Os1 72.2(2) . . ?
C11 C8 C9 120.7(4) . . ?
C11 C8 Os1 71.3(2) . . ?
C9 C8 Os1 70.4(2) . . ?
C10 C9 C8 118.2(4) . . ?
C10 C9 C32 124.0(4) . . ?
C8 C9 C32 117.7(4) . . ?
C10 C9 Os1 70.4(2) . . ?
C8 C9 Os1 71.9(2) . . ?
C32 C9 Os1 130.9(3) . . ?
C9 C10 C7 120.5(4) . . ?
C9 C10 Os1 72.6(2) . . ?
C7 C10 Os1 69.6(2) . . ?
C8 C11 C12 121.4(4) . . ?
C8 C11 Os1 72.3(2) . . ?
C12 C11 Os1 70.3(2) . . ?
C7 C12 C11 117.7(4) . . ?
C7 C12 C35 122.7(4) . . ?
C11 C12 C35 119.6(4) . . ?
C7 C12 Os1 69.5(2) . . ?
C11 C12 Os1 72.4(2) . . ?
C35 C12 Os1 130.5(3) . . ?
C27 C13 C29 118.9(4) . . ?
C27 C13 P1 122.0(3) . . ?
C29 C13 P1 118.3(3) . . ?
C17 C14 C15 120.5(5) . . ?
C16 C15 C14 119.6(4) . . ?
C19 C16 C15 118.8(4) . . ?
C19 C16 P2 115.1(3) . . ?
C15 C16 P2 126.1(4) . . ?
C18 C17 C14 120.2(5) . . ?
C17 C18 C19 119.8(4) . . ?
C18 C19 C16 121.1(4) . . ?
P1 C20 P2 116.8(2) . . ?
C22 C21 C23 118.0(4) . . ?
C22 C21 P2 124.5(3) . . ?
C23 C21 P2 117.4(4) . . ?
C24 C22 C21 120.8(5) . . ?
C26 C23 C21 121.0(5) . . ?
C25 C24 C22 120.6(5) . . ?
C24 C25 C26 119.5(5) . . ?
C23 C26 C25 120.1(5) . . ?
C13 C27 C28 120.4(4) . . ?
C30 C28 C27 120.3(5) . . ?
C31 C29 C13 120.0(4) . . ?
C31 C30 C28 119.8(5) . . ?
C30 C31 C29 120.6(5) . . ?
C9 C32 C34 113.9(4) . . ?
C9 C32 C33 108.5(4) . . ?
C34 C32 C33 110.9(4) . . ?
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
Os1 C7 2.158(4) . ?
Os1 C10 2.192(4) . ?
Os1 C12 2.198(4) . ?
Os1 C9 2.220(4) . ?
Os1 C11 2.226(4) . ?
Os1 C8 2.239(4) . ?
Os1 P1 2.3562(12) . ?
Os1 Cl1 2.4208(11) . ?
Os1 Cl2 2.4265(10) . ?
P2 C16 1.838(5) . ?
P2 C21 1.841(4) . ?
P2 C20 1.854(4) . ?
P1 C13 1.824(4) . ?
P1 C1 1.826(4) . ?
P1 C20 1.841(4) . ?
C1 C4 1.392(6) . ?
C1 C2 1.393(6) . ?
C2 C6 1.390(7) . ?
C3 C5 1.376(8) . ?
C3 C4 1.397(6) . ?
C5 C6 1.371(8) . ?
C7 C12 1.411(6) . ?
C7 C10 1.422(6) . ?
C8 C11 1.395(6) . ?
C8 C9 1.440(6) . ?
C9 C10 1.397(6) . ?
C9 C32 1.505(6) . ?
C11 C12 1.417(6) . ?
C12 C35 1.506(6) . ?
C13 C27 1.383(6) . ?
C13 C29 1.404(6) . ?
C14 C17 1.375(7) . ?
C14 C15 1.397(6) . ?
C15 C16 1.390(6) . ?
C16 C19 1.390(6) . ?
C17 C18 1.374(7) . ?
C18 C19 1.382(6) . ?
C21 C22 1.385(7) . ?
C21 C23 1.389(6) . ?
C22 C24 1.384(7) . ?
C23 C26 1.381(7) . ?
C24 C25 1.367(7) . ?
C25 C26 1.381(7) . ?
C27 C28 1.393(7) . ?
C28 C30 1.384(7) . ?
C29 C31 1.391(6) . ?
C30 C31 1.372(7) . ?
C32 C34 1.519(6) . ?
C32 C33 1.536(6) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Os1 P1 C13 70.4(2) . . . . ?
C10 Os1 P1 C13 32.34(19) . . . . ?
C12 Os1 P1 C13 102.3(2) . . . . ?
C9 Os1 P1 C13 5.1(2) . . . . ?
C11 Os1 P1 C13 113.8(3) . . . . ?
C8 Os1 P1 C13 6.9(4) . . . . ?
Cl1 Os1 P1 C13 -77.40(16) . . . . ?
Cl2 Os1 P1 C13 -165.65(16) . . . . ?
C7 Os1 P1 C1 -48.1(2) . . . . ?
C10 Os1 P1 C1 -86.2(2) . . . . ?
C12 Os1 P1 C1 -16.3(2) . . . . ?
C9 Os1 P1 C1 -113.4(2) . . . . ?
C11 Os1 P1 C1 -4.7(3) . . . . ?
C8 Os1 P1 C1 -111.6(4) . . . . ?
Cl1 Os1 P1 C1 164.07(16) . . . . ?
Cl2 Os1 P1 C1 75.82(16) . . . . ?
C7 Os1 P1 C20 -169.29(19) . . . . ?
C10 Os1 P1 C20 152.61(19) . . . . ?
C12 Os1 P1 C20 -137.5(2) . . . . ?
C9 Os1 P1 C20 125.4(2) . . . . ?
C11 Os1 P1 C20 -125.9(3) . . . . ?
C8 Os1 P1 C20 127.2(4) . . . . ?
Cl1 Os1 P1 C20 42.87(15) . . . . ?
Cl2 Os1 P1 C20 -45.38(15) . . . . ?
C13 P1 C1 C4 -153.5(3) . . . . ?
C20 P1 C1 C4 94.5(4) . . . . ?
Os1 P1 C1 C4 -31.4(4) . . . . ?
C13 P1 C1 C2 33.7(4) . . . . ?
C20 P1 C1 C2 -78.3(4) . . . . ?
Os1 P1 C1 C2 155.8(3) . . . . ?
C4 C1 C2 C6 0.2(6) . . . . ?
P1 C1 C2 C6 172.9(3) . . . . ?
C2 C1 C4 C3 -0.8(6) . . . . ?
P1 C1 C4 C3 -173.8(3) . . . . ?
C5 C3 C4 C1 1.6(7) . . . . ?
C4 C3 C5 C6 -1.7(7) . . . . ?
C3 C5 C6 C2 1.1(7) . . . . ?
C1 C2 C6 C5 -0.3(7) . . . . ?
C10 Os1 C7 C12 -132.4(4) . . . . ?
C9 Os1 C7 C12 -104.2(3) . . . . ?
C11 Os1 C7 C12 -30.5(3) . . . . ?
C8 Os1 C7 C12 -66.5(3) . . . . ?
P1 Os1 C7 C12 129.2(2) . . . . ?
Cl1 Os1 C7 C12 -147.1(2) . . . . ?
Cl2 Os1 C7 C12 41.1(3) . . . . ?
C12 Os1 C7 C10 132.4(4) . . . . ?
C9 Os1 C7 C10 28.2(2) . . . . ?
C11 Os1 C7 C10 101.9(3) . . . . ?
C8 Os1 C7 C10 65.9(3) . . . . ?
P1 Os1 C7 C10 -98.4(2) . . . . ?
Cl1 Os1 C7 C10 -14.7(4) . . . . ?
Cl2 Os1 C7 C10 173.6(2) . . . . ?
C7 Os1 C8 C11 65.8(3) . . . . ?
C10 Os1 C8 C11 103.7(3) . . . . ?
C12 Os1 C8 C11 28.2(3) . . . . ?
C9 Os1 C8 C11 133.8(4) . . . . ?
P1 Os1 C8 C11 131.3(4) . . . . ?
Cl1 Os1 C8 C11 -146.0(2) . . . . ?
Cl2 Os1 C8 C11 -56.6(3) . . . . ?
C7 Os1 C8 C9 -67.9(3) . . . . ?
C10 Os1 C8 C9 -30.0(2) . . . . ?
C12 Os1 C8 C9 -105.5(3) . . . . ?
C11 Os1 C8 C9 -133.8(4) . . . . ?
P1 Os1 C8 C9 -2.4(5) . . . . ?
Cl1 Os1 C8 C9 80.3(2) . . . . ?
Cl2 Os1 C8 C9 169.6(2) . . . . ?
C11 C8 C9 C10 2.2(6) . . . . ?
Os1 C8 C9 C10 54.9(3) . . . . ?
C11 C8 C9 C32 -180.0(4) . . . . ?
Os1 C8 C9 C32 -127.3(4) . . . . ?
C11 C8 C9 Os1 -52.7(4) . . . . ?
C7 Os1 C9 C10 -29.1(3) . . . . ?
C12 Os1 C9 C10 -66.1(3) . . . . ?
C11 Os1 C9 C10 -102.4(3) . . . . ?
C8 Os1 C9 C10 -130.1(4) . . . . ?
P1 Os1 C9 C10 49.0(3) . . . . ?
Cl1 Os1 C9 C10 129.6(2) . . . . ?
Cl2 Os1 C9 C10 -148.3(2) . . . . ?
C7 Os1 C9 C8 101.0(3) . . . . ?
C10 Os1 C9 C8 130.1(4) . . . . ?
C12 Os1 C9 C8 64.0(3) . . . . ?
C11 Os1 C9 C8 27.7(2) . . . . ?
P1 Os1 C9 C8 179.11(19) . . . . ?
Cl1 Os1 C9 C8 -100.3(2) . . . . ?
Cl2 Os1 C9 C8 -18.2(4) . . . . ?
C7 Os1 C9 C32 -147.7(4) . . . . ?
C10 Os1 C9 C32 -118.5(5) . . . . ?
C12 Os1 C9 C32 175.4(4) . . . . ?
C11 Os1 C9 C32 139.1(4) . . . . ?
C8 Os1 C9 C32 111.4(5) . . . . ?
P1 Os1 C9 C32 -69.5(4) . . . . ?
Cl1 Os1 C9 C32 11.1(4) . . . . ?
Cl2 Os1 C9 C32 93.2(4) . . . . ?
C8 C9 C10 C7 -3.0(6) . . . . ?
C32 C9 C10 C7 179.3(4) . . . . ?
Os1 C9 C10 C7 52.6(3) . . . . ?
C8 C9 C10 Os1 -55.6(3) . . . . ?
C32 C9 C10 Os1 126.7(4) . . . . ?
C12 C7 C10 C9 1.8(6) . . . . ?
Os1 C7 C10 C9 -54.0(4) . . . . ?
C12 C7 C10 Os1 55.7(4) . . . . ?
C7 Os1 C10 C9 133.1(4) . . . . ?
C12 Os1 C10 C9 104.0(3) . . . . ?
C11 Os1 C10 C9 66.6(3) . . . . ?
C8 Os1 C10 C9 30.6(2) . . . . ?
P1 Os1 C10 C9 -141.4(2) . . . . ?
Cl1 Os1 C10 C9 -55.2(3) . . . . ?
Cl2 Os1 C10 C9 116.0(4) . . . . ?
C12 Os1 C10 C7 -29.1(2) . . . . ?
C9 Os1 C10 C7 -133.1(4) . . . . ?
C11 Os1 C10 C7 -66.5(3) . . . . ?
C8 Os1 C10 C7 -102.5(3) . . . . ?
P1 Os1 C10 C7 85.5(2) . . . . ?
Cl1 Os1 C10 C7 171.7(2) . . . . ?
Cl2 Os1 C10 C7 -17.1(5) . . . . ?
C9 C8 C11 C12 -0.1(6) . . . . ?
Os1 C8 C11 C12 -52.4(4) . . . . ?
C9 C8 C11 Os1 52.3(4) . . . . ?
C7 Os1 C11 C8 -103.3(3) . . . . ?
C10 Os1 C11 C8 -65.3(3) . . . . ?
C12 Os1 C11 C8 -134.1(4) . . . . ?
C9 Os1 C11 C8 -28.6(2) . . . . ?
P1 Os1 C11 C8 -151.5(2) . . . . ?
Cl1 Os1 C11 C8 42.0(3) . . . . ?
Cl2 Os1 C11 C8 128.6(2) . . . . ?
C7 Os1 C11 C12 30.8(3) . . . . ?
C10 Os1 C11 C12 68.8(3) . . . . ?
C9 Os1 C11 C12 105.5(3) . . . . ?
C8 Os1 C11 C12 134.1(4) . . . . ?
P1 Os1 C11 C12 -17.3(4) . . . . ?
Cl1 Os1 C11 C12 176.1(2) . . . . ?
Cl2 Os1 C11 C12 -97.3(2) . . . . ?
C10 C7 C12 C11 0.4(6) . . . . ?
Os1 C7 C12 C11 55.9(3) . . . . ?
C10 C7 C12 C35 178.8(4) . . . . ?
Os1 C7 C12 C35 -125.7(4) . . . . ?
C10 C7 C12 Os1 -55.5(4) . . . . ?
C8 C11 C12 C7 -1.2(6) . . . . ?
Os1 C11 C12 C7 -54.5(3) . . . . ?
C8 C11 C12 C35 -179.7(4) . . . . ?
Os1 C11 C12 C35 127.1(4) . . . . ?
C8 C11 C12 Os1 53.3(4) . . . . ?
C10 Os1 C12 C7 29.4(3) . . . . ?
C9 Os1 C12 C7 65.5(3) . . . . ?
C11 Os1 C12 C7 129.7(4) . . . . ?
C8 Os1 C12 C7 102.1(3) . . . . ?
P1 Os1 C12 C7 -59.2(3) . . . . ?
Cl1 Os1 C12 C7 119.8(3) . . . . ?
Cl2 Os1 C12 C7 -146.9(2) . . . . ?
C7 Os1 C12 C11 -129.7(4) . . . . ?
C10 Os1 C12 C11 -100.3(3) . . . . ?
C9 Os1 C12 C11 -64.2(3) . . . . ?
C8 Os1 C12 C11 -27.5(2) . . . . ?
P1 Os1 C12 C11 171.1(2) . . . . ?
Cl1 Os1 C12 C11 -9.9(5) . . . . ?
Cl2 Os1 C12 C11 83.4(2) . . . . ?
C7 Os1 C12 C35 116.1(5) . . . . ?
C10 Os1 C12 C35 145.5(5) . . . . ?
C9 Os1 C12 C35 -178.4(5) . . . . ?
C11 Os1 C12 C35 -114.2(5) . . . . ?
C8 Os1 C12 C35 -141.8(5) . . . . ?
P1 Os1 C12 C35 56.9(5) . . . . ?
Cl1 Os1 C12 C35 -124.1(4) . . . . ?
Cl2 Os1 C12 C35 -30.8(4) . . . . ?
C1 P1 C13 C27 -145.2(4) . . . . ?
C20 P1 C13 C27 -35.8(4) . . . . ?
Os1 P1 C13 C27 87.9(4) . . . . ?
C1 P1 C13 C29 44.8(4) . . . . ?
C20 P1 C13 C29 154.1(3) . . . . ?
Os1 P1 C13 C29 -82.1(3) . . . . ?
C17 C14 C15 C16 0.3(7) . . . . ?
C14 C15 C16 C19 -0.6(7) . . . . ?
C14 C15 C16 P2 178.9(4) . . . . ?
C21 P2 C16 C19 -85.2(4) . . . . ?
C20 P2 C16 C19 172.2(3) . . . . ?
C21 P2 C16 C15 95.2(4) . . . . ?
C20 P2 C16 C15 -7.3(4) . . . . ?
C15 C14 C17 C18 0.1(7) . . . . ?
C14 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C16 -0.1(7) . . . . ?
C15 C16 C19 C18 0.5(7) . . . . ?
P2 C16 C19 C18 -179.0(4) . . . . ?
C13 P1 C20 P2 -71.6(3) . . . . ?
C1 P1 C20 P2 37.7(3) . . . . ?
Os1 P1 C20 P2 166.45(16) . . . . ?
C16 P2 C20 P1 -87.6(3) . . . . ?
C21 P2 C20 P1 168.1(2) . . . . ?
C16 P2 C21 C22 -21.6(5) . . . . ?
C20 P2 C21 C22 85.7(4) . . . . ?
C16 P2 C21 C23 156.8(4) . . . . ?
C20 P2 C21 C23 -95.9(4) . . . . ?
C23 C21 C22 C24 0.8(8) . . . . ?
P2 C21 C22 C24 179.2(4) . . . . ?
C22 C21 C23 C26 -2.1(8) . . . . ?
P2 C21 C23 C26 179.4(4) . . . . ?
C21 C22 C24 C25 0.5(8) . . . . ?
C22 C24 C25 C26 -0.5(9) . . . . ?
C21 C23 C26 C25 2.0(9) . . . . ?
C24 C25 C26 C23 -0.7(9) . . . . ?
C29 C13 C27 C28 0.0(7) . . . . ?
P1 C13 C27 C28 -169.9(4) . . . . ?
C13 C27 C28 C30 -0.7(7) . . . . ?
C27 C13 C29 C31 0.8(6) . . . . ?
P1 C13 C29 C31 171.2(3) . . . . ?
C27 C28 C30 C31 0.5(7) . . . . ?
C28 C30 C31 C29 0.3(7) . . . . ?
C13 C29 C31 C30 -1.0(7) . . . . ?
C10 C9 C32 C34 -20.9(6) . . . . ?
C8 C9 C32 C34 161.4(4) . . . . ?
Os1 C9 C32 C34 72.0(5) . . . . ?
C10 C9 C32 C33 103.1(5) . . . . ?
C8 C9 C32 C33 -74.6(5) . . . . ?
Os1 C9 C32 C33 -164.0(3) . . . . ?
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 0.500 0.500 255 68 ' '
2 0.194 0.986 0.595 9 -1 ' '
3 0.500 1.000 0.000 255 68 ' '
4 0.306 0.486 0.905 9 -1 ' '
5 0.694 0.514 0.095 9 -1 ' '
6 0.806 0.014 0.405 9 -1 ' '
