#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:28:31 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514531.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_4514531
loop_
_publ_author_name
'Wang, Fang-Xin'
'Liang, Jin-Hao'
'Zhang, Hang'
'Wang, Ze-Hua'
'Wan, Qin'
'Tan, Cai-Ping'
'Ji, Liang-Nian'
'Mao, Zong-Wan'
_publ_section_title
;
 Mitochondria-Accumulating Rhenium(I) Tricarbonyl Complexes Induce Cell
 Death via Irreversible Oxidative Stress and Glutathione Metabolism
 Disturbance.
;
_journal_issue                   14
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              13123
_journal_page_last               13133
_journal_paper_doi               10.1021/acsami.9b01057
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C64 H40 N8 O6 Re2, 2(F6 P)'
_chemical_formula_sum            'C64 H40 F12 N8 O6 P2 Re2'
_chemical_formula_weight         1679.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                116.585(3)
_cell_angle_beta                 106.062(3)
_cell_angle_gamma                95.673(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6178(19)
_cell_length_b                   13.052(2)
_cell_length_c                   13.211(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1519.6(5)
_computing_cell_refinement       RAXIS-RAPID
_computing_data_collection       RAXIS-RAPID
_computing_data_reduction        RAXIS-RAPID
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14196
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.396
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    4.129
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.790
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0394P)²+2.1285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6115
_reflns_number_total             6839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b01057_si_002.cif
_cod_data_source_block           a
_cod_database_code               4514531
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.529
_shelx_estimated_absorpt_t_max   0.755
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Re1 Re 0.81274(2) 0.23640(2) 0.98271(2) 0.02165(8) Uani 1 1 d . .
P1 P 0.31283(16) 0.22984(14) 0.97802(13) 0.0360(3) Uani 1 1 d . .
F1 F 0.2662(6) 0.1749(5) 0.8352(4) 0.0809(17) Uani 1 1 d . .
F2 F 0.2102(5) 0.3123(4) 0.9819(4) 0.0603(12) Uani 1 1 d . .
F3 F 0.4266(5) 0.3315(5) 0.9964(5) 0.0816(16) Uani 1 1 d . .
F4 F 0.4169(4) 0.1486(4) 0.9753(3) 0.0531(11) Uani 1 1 d . .
F5 F 0.3605(5) 0.2852(4) 1.1205(3) 0.0622(12) Uani 1 1 d . .
F6 F 0.1990(5) 0.1291(4) 0.9602(5) 0.0773(14) Uani 1 1 d . .
N1 N 0.6838(4) 0.2883(3) 0.8639(4) 0.0210(8) Uani 1 1 d . .
N2 N 0.6336(4) 0.0849(4) 0.8673(4) 0.0211(8) Uani 1 1 d . .
N3 N 0.8834(4) 0.1511(4) 0.8311(4) 0.0217(8) Uani 1 1 d . .
N4 N 1.0009(5) -0.0254(4) 0.5311(4) 0.0268(9) Uani 1 1 d . .
O1 O 0.9944(5) 0.1406(4) 1.1273(4) 0.0412(10) Uani 1 1 d . .
O2 O 1.0396(5) 0.4667(4) 1.1196(4) 0.0445(11) Uani 1 1 d . .
O3 O 0.7058(5) 0.3526(4) 1.1907(4) 0.0432(11) Uani 1 1 d . .
C1 C 0.7035(6) 0.3923(5) 0.8687(5) 0.0297(11) Uani 1 1 d . .
H1A H 0.7753 0.4561 0.9362 0.036 Uiso 1 1 calc R U
C2 C 0.6246(6) 0.4132(4) 0.7803(5) 0.0289(11) Uani 1 1 d . .
H2A H 0.6454 0.4892 0.7875 0.035 Uiso 1 1 calc R U
C3 C 0.5170(6) 0.3254(4) 0.6826(5) 0.0267(11) Uani 1 1 d . .
C4 C 0.4857(5) 0.2143(4) 0.6784(4) 0.0244(10) Uani 1 1 d . .
C5 C 0.5728(5) 0.1997(4) 0.7708(4) 0.0218(10) Uani 1 1 d . .
C6 C 0.6044(5) -0.0109(4) 0.8782(4) 0.0252(11) Uani 1 1 d . .
H6A H 0.6663 -0.0172 0.9413 0.030 Uiso 1 1 calc R U
C7 C 0.4865(6) -0.1013(4) 0.8004(5) 0.0265(11) Uani 1 1 d . .
H7A H 0.4671 -0.1656 0.8142 0.032 Uiso 1 1 calc R U
C8 C 0.3970(5) -0.0994(4) 0.7035(4) 0.0232(10) Uani 1 1 d . .
C9 C 0.4271(5) 0.0008(4) 0.6891(4) 0.0222(10) Uani 1 1 d . .
C10 C 0.5445(5) 0.0907(4) 0.7744(4) 0.0220(10) Uani 1 1 d . .
C11 C 0.3687(6) 0.1200(4) 0.5927(5) 0.0284(11) Uani 1 1 d . .
H11A H 0.3092 0.1280 0.5297 0.034 Uiso 1 1 calc R U
C12 C 0.3381(6) 0.0186(5) 0.5970(5) 0.0288(11) Uani 1 1 d . .
H12A H 0.2572 -0.0412 0.5388 0.035 Uiso 1 1 calc R U
C13 C 0.4370(6) 0.3483(4) 0.5862(5) 0.0262(11) Uani 1 1 d . .
C14 C 0.4021(6) 0.4576(5) 0.6217(5) 0.0328(12) Uani 1 1 d . .
H14A H 0.4272 0.5137 0.7053 0.039 Uiso 1 1 calc R U
C15 C 0.3308(7) 0.4829(5) 0.5338(6) 0.0390(14) Uani 1 1 d . .
H15A H 0.3042 0.5551 0.5579 0.047 Uiso 1 1 calc R U
C16 C 0.2986(6) 0.4052(5) 0.4134(6) 0.0375(14) Uani 1 1 d . .
H16A H 0.2525 0.4249 0.3545 0.045 Uiso 1 1 calc R U
C17 C 0.3327(6) 0.2979(5) 0.3764(5) 0.0331(12) Uani 1 1 d . .
H17A H 0.3092 0.2440 0.2924 0.040 Uiso 1 1 calc R U
C18 C 0.4013(6) 0.2687(5) 0.4618(5) 0.0305(12) Uani 1 1 d . .
H18A H 0.4240 0.1948 0.4360 0.037 Uiso 1 1 calc R U
C19 C 0.2690(5) -0.1961(4) 0.6212(4) 0.0245(10) Uani 1 1 d . .
C20 C 0.2413(6) -0.2652(5) 0.4970(5) 0.0321(12) Uani 1 1 d . .
H20A H 0.3043 -0.2520 0.4624 0.039 Uiso 1 1 calc R U
C21 C 0.1194(7) -0.3544(5) 0.4239(5) 0.0425(16) Uani 1 1 d . .
H21A H 0.1003 -0.4019 0.3394 0.051 Uiso 1 1 calc R U
C22 C 0.0294(7) -0.3737(5) 0.4716(6) 0.0439(16) Uani 1 1 d . .
H22A H -0.0523 -0.4350 0.4210 0.053 Uiso 1 1 calc R U
C23 C 0.0551(7) -0.3053(6) 0.5928(6) 0.0444(15) Uani 1 1 d . .
H23A H -0.0093 -0.3186 0.6261 0.053 Uiso 1 1 calc R U
C24 C 0.1750(6) -0.2165(5) 0.6675(5) 0.0348(13) Uani 1 1 d . .
H24A H 0.1920 -0.1694 0.7517 0.042 Uiso 1 1 calc R U
C25 C 0.9246(6) 0.1739(5) 1.0721(5) 0.0285(11) Uani 1 1 d . .
C26 C 0.9591(6) 0.3787(5) 1.0679(5) 0.0303(12) Uani 1 1 d . .
C27 C 0.7427(6) 0.3076(5) 1.1102(5) 0.0313(12) Uani 1 1 d . .
C28 C 0.9283(6) 0.2123(4) 0.7820(4) 0.0257(11) Uani 1 1 d . .
H28A H 0.9314 0.2943 0.8162 0.031 Uiso 1 1 calc R U
C29 C 0.9695(6) 0.1600(4) 0.6845(5) 0.0267(11) Uani 1 1 d . .
H29A H 1.0008 0.2052 0.6523 0.032 Uiso 1 1 calc R U
C30 C 0.9643(5) 0.0388(4) 0.6338(4) 0.0235(10) Uani 1 1 d . .
C31 C 0.9248(6) -0.0225(4) 0.6874(5) 0.0256(11) Uani 1 1 d . .
H31A H 0.9258 -0.1033 0.6577 0.031 Uiso 1 1 calc R U
C32 C 0.8845(5) 0.0346(4) 0.7832(4) 0.0240(10) Uani 1 1 d . .
H32A H 0.8559 -0.0087 0.8182 0.029 Uiso 1 1 calc R U
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'
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'
O O 0.0106 0.0060 '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'
Re Re -1.0185 7.2310 '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
C27 Re1 C26 88.5(2) .
C27 Re1 C25 90.1(2) .
C26 Re1 C25 88.2(2) .
C27 Re1 N1 94.98(19) .
C26 Re1 N1 95.77(19) .
C25 Re1 N1 173.60(18) .
C27 Re1 N2 93.6(2) .
C26 Re1 N2 171.24(18) .
C25 Re1 N2 100.3(2) .
N1 Re1 N2 75.58(15) .
C27 Re1 N3 177.4(2) .
C26 Re1 N3 93.7(2) .
C25 Re1 N3 91.41(19) .
N1 Re1 N3 83.35(15) .
N2 Re1 N3 84.06(16) .
F6 P1 F5 90.1(3) .
F6 P1 F3 179.6(3) .
F5 P1 F3 89.6(3) .
F6 P1 F1 90.3(3) .
F5 P1 F1 179.5(3) .
F3 P1 F1 89.9(3) .
F6 P1 F2 90.8(3) .
F5 P1 F2 90.3(2) .
F3 P1 F2 88.9(3) .
F1 P1 F2 89.8(2) .
F6 P1 F4 89.7(3) .
F5 P1 F4 89.3(2) .
F3 P1 F4 90.6(3) .
F1 P1 F4 90.6(2) .
F2 P1 F4 179.4(3) .
C1 N1 C5 117.5(4) .
C1 N1 Re1 127.5(3) .
C5 N1 Re1 115.0(3) .
C6 N2 C10 117.8(4) .
C6 N2 Re1 127.0(3) .
C10 N2 Re1 115.2(3) .
C28 N3 C32 117.6(4) .
C28 N3 Re1 121.4(3) .
C32 N3 Re1 121.0(3) .
N4 N4 C30 112.8(5) 2_756
N1 C1 C2 123.4(5) .
N1 C1 H1A 118.3 .
C2 C1 H1A 118.3 .
C3 C2 C1 120.9(5) .
C3 C2 H2A 119.6 .
C1 C2 H2A 119.6 .
C2 C3 C4 117.6(4) .
C2 C3 C13 119.9(4) .
C4 C3 C13 122.4(5) .
C5 C4 C11 117.4(4) .
C5 C4 C3 117.8(5) .
C11 C4 C3 124.7(4) .
N1 C5 C4 122.6(4) .
N1 C5 C10 116.7(4) .
C4 C5 C10 120.7(4) .
N2 C6 C7 122.2(4) .
N2 C6 H6A 118.9 .
C7 C6 H6A 118.9 .
C8 C7 C6 121.1(5) .
C8 C7 H7A 119.5 .
C6 C7 H7A 119.5 .
C7 C8 C9 117.6(5) .
C7 C8 C19 120.9(4) .
C9 C8 C19 121.4(4) .
C10 C9 C8 117.8(4) .
C10 C9 C12 118.3(4) .
C8 C9 C12 123.6(5) .
N2 C10 C9 123.4(4) .
N2 C10 C5 116.5(4) .
C9 C10 C5 120.0(4) .
C12 C11 C4 122.7(5) .
C12 C11 H11A 118.6 .
C4 C11 H11A 118.6 .
C11 C12 C9 120.8(5) .
C11 C12 H12A 119.6 .
C9 C12 H12A 119.6 .
C18 C13 C14 118.6(5) .
C18 C13 C3 122.8(4) .
C14 C13 C3 118.5(5) .
C15 C14 C13 119.8(5) .
C15 C14 H14A 120.1 .
C13 C14 H14A 120.1 .
C16 C15 C14 120.7(5) .
C16 C15 H15A 119.6 .
C14 C15 H15A 119.6 .
C15 C16 C17 120.4(5) .
C15 C16 H16A 119.8 .
C17 C16 H16A 119.8 .
C16 C17 C18 120.3(5) .
C16 C17 H17A 119.9 .
C18 C17 H17A 119.9 .
C17 C18 C13 120.1(5) .
C17 C18 H18A 119.9 .
C13 C18 H18A 119.9 .
C24 C19 C20 118.7(5) .
C24 C19 C8 119.6(5) .
C20 C19 C8 121.6(5) .
C19 C20 C21 119.2(6) .
C19 C20 H20A 120.4 .
C21 C20 H20A 120.4 .
C22 C21 C20 121.0(6) .
C22 C21 H21A 119.5 .
C20 C21 H21A 119.5 .
C21 C22 C23 120.1(6) .
C21 C22 H22A 120.0 .
C23 C22 H22A 120.0 .
C22 C23 C24 120.3(7) .
C22 C23 H23A 119.9 .
C24 C23 H23A 119.9 .
C19 C24 C23 120.7(6) .
C19 C24 H24A 119.6 .
C23 C24 H24A 119.6 .
O1 C25 Re1 177.5(5) .
O2 C26 Re1 175.7(5) .
O3 C27 Re1 177.2(5) .
N3 C28 C29 122.5(4) .
N3 C28 H28A 118.7 .
C29 C28 H28A 118.7 .
C28 C29 C30 118.7(5) .
C28 C29 H29A 120.7 .
C30 C29 H29A 120.7 .
C31 C30 C29 118.8(5) .
C31 C30 N4 117.4(4) .
C29 C30 N4 123.7(4) .
C32 C31 C30 119.3(4) .
C32 C31 H31A 120.4 .
C30 C31 H31A 120.4 .
N3 C32 C31 122.9(5) .
N3 C32 H32A 118.5 .
C31 C32 H32A 118.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C27 1.918(6) .
Re1 C26 1.929(6) .
Re1 C25 1.936(5) .
Re1 N1 2.178(4) .
Re1 N2 2.192(4) .
Re1 N3 2.195(4) .
P1 F6 1.581(5) .
P1 F5 1.582(4) .
P1 F3 1.584(5) .
P1 F1 1.588(4) .
P1 F2 1.601(4) .
P1 F4 1.602(4) .
N1 C1 1.323(6) .
N1 C5 1.376(6) .
N2 C6 1.338(6) .
N2 C10 1.364(6) .
N3 C28 1.358(6) .
N3 C32 1.362(6) .
N4 N4 1.264(8) 2_756
N4 C30 1.426(6) .
O1 C25 1.148(6) .
O2 C26 1.139(7) .
O3 C27 1.161(7) .
C1 C2 1.389(7) .
C1 H1A 0.9500 .
C2 C3 1.373(8) .
C2 H2A 0.9500 .
C3 C4 1.428(7) .
C3 C13 1.492(7) .
C4 C5 1.414(7) .
C4 C11 1.419(7) .
C5 C10 1.449(6) .
C6 C7 1.388(7) .
C6 H6A 0.9500 .
C7 C8 1.379(7) .
C7 H7A 0.9500 .
C8 C9 1.421(7) .
C8 C19 1.496(7) .
C9 C10 1.396(7) .
C9 C12 1.446(6) .
C11 C12 1.361(7) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.404(7) .
C13 C14 1.412(7) .
C14 C15 1.392(8) .
C14 H14A 0.9500 .
C15 C16 1.365(9) .
C15 H15A 0.9500 .
C16 C17 1.385(8) .
C16 H16A 0.9500 .
C17 C18 1.391(7) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.368(8) .
C19 C20 1.396(7) .
C20 C21 1.403(9) .
C20 H20A 0.9500 .
C21 C22 1.343(10) .
C21 H21A 0.9500 .
C22 C23 1.365(9) .
C22 H22A 0.9500 .
C23 C24 1.389(9) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C28 C29 1.379(7) .
C28 H28A 0.9500 .
C29 C30 1.403(7) .
C29 H29A 0.9500 .
C30 C31 1.387(7) .
C31 C32 1.364(7) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
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 N1 C1 C2 -5.1(8) .
Re1 N1 C1 C2 171.9(4) .
N1 C1 C2 C3 1.9(9) .
C1 C2 C3 C4 2.8(8) .
C1 C2 C3 C13 -177.6(5) .
C2 C3 C4 C5 -4.0(7) .
C13 C3 C4 C5 176.4(5) .
C2 C3 C4 C11 171.7(5) .
C13 C3 C4 C11 -7.9(8) .
C1 N1 C5 C4 3.6(7) .
Re1 N1 C5 C4 -173.7(4) .
C1 N1 C5 C10 -173.5(5) .
Re1 N1 C5 C10 9.2(6) .
C11 C4 C5 N1 -175.2(5) .
C3 C4 C5 N1 0.9(7) .
C11 C4 C5 C10 1.8(7) .
C3 C4 C5 C10 177.9(5) .
C10 N2 C6 C7 -1.4(7) .
Re1 N2 C6 C7 179.2(4) .
N2 C6 C7 C8 3.6(8) .
C6 C7 C8 C9 -2.5(7) .
C6 C7 C8 C19 -179.0(5) .
C7 C8 C9 C10 -0.5(7) .
C19 C8 C9 C10 176.0(5) .
C7 C8 C9 C12 -175.6(5) .
C19 C8 C9 C12 0.9(8) .
C6 N2 C10 C9 -1.8(7) .
Re1 N2 C10 C9 177.8(4) .
C6 N2 C10 C5 175.0(4) .
Re1 N2 C10 C5 -5.5(5) .
C8 C9 C10 N2 2.7(7) .
C12 C9 C10 N2 178.0(5) .
C8 C9 C10 C5 -174.0(4) .
C12 C9 C10 C5 1.4(7) .
N1 C5 C10 N2 -2.4(7) .
C4 C5 C10 N2 -179.6(4) .
N1 C5 C10 C9 174.4(4) .
C4 C5 C10 C9 -2.7(7) .
C5 C4 C11 C12 0.3(8) .
C3 C4 C11 C12 -175.4(5) .
C4 C11 C12 C9 -1.7(9) .
C10 C9 C12 C11 0.7(8) .
C8 C9 C12 C11 175.8(5) .
C2 C3 C13 C18 133.4(6) .
C4 C3 C13 C18 -47.0(8) .
C2 C3 C13 C14 -43.1(8) .
C4 C3 C13 C14 136.5(6) .
C18 C13 C14 C15 1.6(9) .
C3 C13 C14 C15 178.2(6) .
C13 C14 C15 C16 -2.6(10) .
C14 C15 C16 C17 2.1(10) .
C15 C16 C17 C18 -0.6(10) .
C16 C17 C18 C13 -0.4(9) .
C14 C13 C18 C17 -0.1(9) .
C3 C13 C18 C17 -176.7(5) .
C7 C8 C19 C24 60.4(7) .
C9 C8 C19 C24 -116.0(5) .
C7 C8 C19 C20 -120.9(5) .
C9 C8 C19 C20 62.8(7) .
C24 C19 C20 C21 -0.9(7) .
C8 C19 C20 C21 -179.7(4) .
C19 C20 C21 C22 0.2(8) .
C20 C21 C22 C23 0.7(9) .
C21 C22 C23 C24 -0.8(9) .
C20 C19 C24 C23 0.8(8) .
C8 C19 C24 C23 179.6(5) .
C22 C23 C24 C19 0.0(9) .
C32 N3 C28 C29 2.3(7) .
Re1 N3 C28 C29 -178.1(4) .
N3 C28 C29 C30 0.3(8) .
C28 C29 C30 C31 -3.4(8) .
C28 C29 C30 N4 178.4(5) .
N4 N4 C30 C31 161.7(6) 2_756
N4 N4 C30 C29 -20.0(8) 2_756
C29 C30 C31 C32 3.9(8) .
N4 C30 C31 C32 -177.8(5) .
C28 N3 C32 C31 -1.8(7) .
Re1 N3 C32 C31 178.6(4) .
C30 C31 C32 N3 -1.3(8) .
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 0.255 0.400 0.794 39 3 ' '
2 0.745 0.600 0.206 40 3 ' '
