#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/48/1514804.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_1514804 loop_ _publ_author_name 'Kuppuswamy, Subramaniam' 'Powers, Tamara M.' 'Krogman, Jeremy P.' 'Bezpalko, Mark W.' 'Foxman, Bruce M.' 'Thomas, Christine M.' _publ_section_title ; Vanadium--iron complexes featuring metal--metal multiple bonds ; _journal_issue 9 _journal_name_full 'Chemical Science' _journal_page_first 3557 _journal_paper_doi 10.1039/c3sc51337h _journal_volume 4 _journal_year 2013 _chemical_formula_moiety 'C48 H60 Fe1 N3 P4 V1' _chemical_formula_sum 'C48 H60 Fe N3 P4 V' _chemical_formula_weight 909.71 _space_group_IT_number 165 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3 2"c' _symmetry_space_group_name_H-M 'P -3 c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _audit_creation_date 13-02-14 _audit_creation_method CRYSTALS_ver_14.41 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 4 _cell_length_a 16.3841(5) _cell_length_b 16.3841(5) _cell_length_c 22.8729(9) _cell_measurement_reflns_used 9966 _cell_measurement_temperature 120 _cell_measurement_theta_max 30 _cell_measurement_theta_min 3 _cell_volume 5317.4(3) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_temperature 120 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.061 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5179 _diffrn_reflns_theta_full 30.006 _diffrn_reflns_theta_max 30.006 _diffrn_reflns_theta_min 3.059 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.600 _exptl_absorpt_correction_T_max 0.89 _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.136 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1912 _exptl_crystal_size_max 0.490 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.190 _platon_squeeze_details ; During the structure solution, electron density difference maps revealed that there was a disordered solvent molecule which could not be successfully modeled. The solvate was highly disordered due to symmetry in a volume of 949 cubic angstroms per unit cell. It appeared that the cavity area contained ca. 2 ether molecules, located near (0, 0, 0). Modeling with or without restraints was unsuccessful, as was step by step acquisition of peaks using successive electron density difference maps. Thus, the structure factors were modified using the PLATON SQUEEZE technique, in order to produce a "solvate-free" structure factor set. PLATON reported a total electron density of 70 e- per unit cell, likely representing two ether molecules, consistent with our earlier observations. Use of the SQUEEZE technique resulted in a decrease of ca. 1.6 % in R. ; _refine_diff_density_max 0.50 _refine_diff_density_min -0.38 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0130 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 172 _refine_ls_number_reflns 5179 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0446 _refine_ls_R_factor_gt 0.0324 _refine_ls_shift/su_max 0.0011931 _refine_ls_shift/su_mean 0.0000678 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 3.29P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0993 _refine_ls_wR_factor_gt 0.0871 _refine_ls_wR_factor_ref 0.0993 _reflns_limit_h_max 0 _reflns_limit_h_min -19 _reflns_limit_k_max 23 _reflns_limit_k_min 0 _reflns_limit_l_max 32 _reflns_limit_l_min 0 _reflns_number_gt 4019 _reflns_number_total 5179 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.29 _oxford_diffrn_Wilson_scale 151.57 _oxford_refine_ls_r_factor_ref 0.0446 _oxford_refine_ls_scale 0.08230(2) _oxford_reflns_number_all 5179 _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _oxford_structure_analysis_title 'SK_747_0m in P-3c1' _cod_data_source_file c3sc51337h.txt _cod_data_source_block 4 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_sites_solution_primary' value 'Other' changed to 'other' according to /usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius ; _cod_original_formula_sum 'C48 H60 Fe1 N3 P4 V1' _cod_database_code 1514804 #BEGIN Tags that were not found in dictionaries: _iucr_refine_instructions_details_constraints ; BLOCK SCALE X'S, U'S RIDE C ( 1,X'S) H ( 11,X'S) RIDE C ( 2,X'S) H ( 22,X'S) H ( 23,X'S) H ( 21,X'S) RIDE C ( 3,X'S) H ( 33,X'S) H ( 31,X'S) H ( 32,X'S) RIDE C ( 5,X'S) H ( 51,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 8,X'S) H ( 81,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 11,X'S) H ( 111,X'S) RIDE C ( 12,X'S) H ( 121,X'S) RIDE C ( 13,X'S) H ( 131,X'S) RIDE C ( 14,X'S) H ( 141,X'S) RIDE C ( 15,X'S) H ( 151,X'S) RIDE C ( 16,X'S) H ( 163,X'S) H ( 162,X'S) H ( 161,X'S) END ; _iucr_refine_instructions_details_restraints ; NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -y,x-y,z y,-x+y,-z -x+y,-x,z x-y,x,-z -x+y,y,z+1/2 x-y,-y,-z+1/2 x,x-y,z+1/2 -x,-x+y,-z+1/2 -y,-x,z+1/2 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp C1 C 0.63585(13) 0.49392(12) 0.25906(7) 0.0258 1.0000 Uani . . C2 C 0.72920(16) 0.58509(13) 0.24990(9) 0.0378 1.0000 Uani . . C3 C 0.60332(16) 0.43607(15) 0.20286(7) 0.0349 1.0000 Uani . . C4 C 0.68418(11) 0.56243(11) 0.40094(6) 0.0200 1.0000 Uani . . C5 C 0.77447(12) 0.60252(12) 0.42497(7) 0.0242 1.0000 Uani . . C6 C 0.82288(13) 0.69693(13) 0.44079(9) 0.0347 1.0000 Uani . . C7 C 0.78154(15) 0.75228(13) 0.43360(10) 0.0411 1.0000 Uani . . C8 C 0.69226(16) 0.71343(13) 0.40993(10) 0.0393 1.0000 Uani . . C9 C 0.64408(13) 0.61958(12) 0.39383(8) 0.0305 1.0000 Uani . . C10 C 0.50136(11) 0.40878(11) 0.38264(7) 0.0201 1.0000 Uani . . C11 C 0.46576(12) 0.42098(12) 0.43544(7) 0.0253 1.0000 Uani . . C12 C 0.37084(13) 0.39164(14) 0.44180(9) 0.0322 1.0000 Uani . . C13 C 0.30982(13) 0.35045(15) 0.39526(9) 0.0362 1.0000 Uani . . C14 C 0.34371(13) 0.33738(15) 0.34286(8) 0.0342 1.0000 Uani . . C15 C 0.43852(12) 0.36576(12) 0.33661(7) 0.0258 1.0000 Uani . . C16 C 0.55509(14) 0.29411(16) 0.54162(8) 0.0371 1.0000 Uani . . Fe1 Fe 0.6667 0.3333 0.402167(14) 0.0122 1.0000 Uani S T V1 V 0.6667 0.3333 0.312565(17) 0.0137 1.0000 Uani S T P1 P 0.62482(3) 0.43812(3) 0.377379(16) 0.0159 1.0000 Uani . . N1 N 0.64366(9) 0.43639(9) 0.30530(5) 0.0188 1.0000 Uani . . P2 P 0.6667 0.3333 0.50363(3) 0.0172 1.0000 Uani S T H11 H 0.5885 0.5092 0.2700 0.0294 1.0000 Uiso R . H33 H 0.5982 0.4724 0.1725 0.0386 1.0000 Uiso R . H31 H 0.6497 0.4192 0.1917 0.0386 1.0000 Uiso R . H32 H 0.5452 0.3806 0.2089 0.0386 1.0000 Uiso R . H22 H 0.7223 0.6199 0.2196 0.0449 1.0000 Uiso R . H23 H 0.7476 0.6193 0.2848 0.0449 1.0000 Uiso R . H21 H 0.7757 0.5685 0.2387 0.0449 1.0000 Uiso R . H91 H 0.5816 0.5921 0.3773 0.0336 1.0000 Uiso R . H81 H 0.6626 0.7515 0.4055 0.0466 1.0000 Uiso R . H71 H 0.8172 0.8180 0.4431 0.0471 1.0000 Uiso R . H61 H 0.8836 0.7231 0.4581 0.0374 1.0000 Uiso R . H51 H 0.8031 0.5649 0.4297 0.0278 1.0000 Uiso R . H151 H 0.4599 0.3551 0.3007 0.0285 1.0000 Uiso R . H141 H 0.3025 0.3099 0.3103 0.0384 1.0000 Uiso R . H131 H 0.2443 0.3312 0.3994 0.0412 1.0000 Uiso R . H121 H 0.3486 0.4011 0.4780 0.0350 1.0000 Uiso R . H111 H 0.5070 0.4488 0.4679 0.0288 1.0000 Uiso R . H163 H 0.5083 0.2359 0.5274 0.0426 1.0000 Uiso R . H162 H 0.5635 0.2883 0.5831 0.0426 1.0000 Uiso R . H161 H 0.5353 0.3399 0.5377 0.0426 1.0000 Uiso R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0374(9) 0.0287(8) 0.0190(7) 0.0053(6) -0.0027(6) 0.0223(7) C2 0.0518(12) 0.0292(9) 0.0301(9) 0.0112(7) 0.0047(8) 0.0186(9) C3 0.0528(12) 0.0413(10) 0.0185(7) 0.0033(7) -0.0067(8) 0.0295(10) C4 0.0242(7) 0.0178(7) 0.0189(7) -0.0003(5) -0.0015(6) 0.0113(6) C5 0.0229(8) 0.0232(8) 0.0269(8) -0.0041(6) -0.0017(6) 0.0118(7) C6 0.0249(9) 0.0270(9) 0.0453(11) -0.0094(8) -0.0044(8) 0.0077(7) C7 0.0395(11) 0.0197(8) 0.0574(13) -0.0084(8) -0.0026(10) 0.0098(8) C8 0.0471(12) 0.0210(8) 0.0548(13) -0.0022(8) -0.0057(10) 0.0207(9) C9 0.0337(9) 0.0226(8) 0.0392(10) -0.0033(7) -0.0108(8) 0.0172(7) C10 0.0222(7) 0.0204(7) 0.0214(7) -0.0015(6) -0.0025(6) 0.0136(6) C11 0.0262(8) 0.0283(8) 0.0258(8) -0.0070(6) -0.0022(6) 0.0171(7) C12 0.0295(9) 0.0383(10) 0.0361(9) -0.0058(8) 0.0031(7) 0.0225(8) C13 0.0223(8) 0.0445(11) 0.0468(11) -0.0057(9) -0.0021(8) 0.0204(8) C14 0.0252(9) 0.0442(11) 0.0347(9) -0.0070(8) -0.0096(7) 0.0184(8) C15 0.0249(8) 0.0327(9) 0.0226(7) -0.0049(7) -0.0050(6) 0.0165(7) C16 0.0303(9) 0.0576(13) 0.0210(8) 0.0012(8) 0.0065(7) 0.0203(9) Fe1 0.01302(11) 0.01302(11) 0.01066(15) 0.0000 0.0000 0.00651(6) V1 0.01507(13) 0.01507(13) 0.01106(18) 0.0000 0.0000 0.00753(6) P1 0.01868(18) 0.01625(18) 0.01472(16) -0.00085(13) -0.00206(13) 0.01018(15) N1 0.0248(6) 0.0199(6) 0.0150(5) 0.0019(5) -0.0004(5) 0.0137(5) P2 0.01990(19) 0.01990(19) 0.0117(3) 0.0000 0.0000 0.00995(10) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' V 0.3005 0.5294 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780 1.2199 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 C3 . 111.10(15) yes C2 . C1 N1 . 111.21(14) yes C3 . C1 N1 . 108.93(14) yes C2 . C1 H11 . 109.0 no C3 . C1 H11 . 107.8 no N1 . C1 H11 . 108.7 no C1 . C2 H22 . 109.2 no C1 . C2 H23 . 109.5 no H22 . C2 H23 . 111.5 no C1 . C2 H21 . 107.9 no H22 . C2 H21 . 109.1 no H23 . C2 H21 . 109.4 no C1 . C3 H33 . 110.0 no C1 . C3 H31 . 108.7 no H33 . C3 H31 . 108.5 no C1 . C3 H32 . 110.3 no H33 . C3 H32 . 110.4 no H31 . C3 H32 . 108.9 no C5 . C4 C9 . 118.25(15) yes C5 . C4 P1 . 118.95(12) yes C9 . C4 P1 . 122.76(12) yes C4 . C5 C6 . 120.50(16) yes C4 . C5 H51 . 119.4 no C6 . C5 H51 . 120.1 no C5 . C6 C7 . 120.29(17) yes C5 . C6 H61 . 119.8 no C7 . C6 H61 . 119.9 no C6 . C7 C8 . 119.75(17) yes C6 . C7 H71 . 119.1 no C8 . C7 H71 . 121.1 no C7 . C8 C9 . 120.10(18) yes C7 . C8 H81 . 120.1 no C9 . C8 H81 . 119.8 no C4 . C9 C8 . 121.11(17) yes C4 . C9 H91 . 118.5 no C8 . C9 H91 . 120.4 no C11 . C10 C15 . 118.01(15) yes C11 . C10 P1 . 120.22(12) yes C15 . C10 P1 . 121.48(12) yes C10 . C11 C12 . 121.11(16) yes C10 . C11 H111 . 119.7 no C12 . C11 H111 . 119.2 no C11 . C12 C13 . 120.00(17) yes C11 . C12 H121 . 119.4 no C13 . C12 H121 . 120.6 no C12 . C13 C14 . 119.65(17) yes C12 . C13 H131 . 120.1 no C14 . C13 H131 . 120.2 no C13 . C14 C15 . 120.43(17) yes C13 . C14 H141 . 120.4 no C15 . C14 H141 . 119.2 no C10 . C15 C14 . 120.78(16) yes C10 . C15 H151 . 120.2 no C14 . C15 H151 . 119.0 no P2 . C16 H163 . 111.2 no P2 . C16 H162 . 109.4 no H163 . C16 H162 . 108.9 no P2 . C16 H161 . 110.6 no H163 . C16 H161 . 109.9 no H162 . C16 H161 . 106.8 no P1 3_655 Fe1 P1 5_665 113.698(10) yes P1 3_655 Fe1 V1 . 75.184(12) yes P1 5_665 Fe1 V1 . 75.184(12) yes P1 3_655 Fe1 P1 . 113.698(10) yes P1 5_665 Fe1 P1 . 113.698(10) yes V1 . Fe1 P1 . 75.184(12) yes P1 3_655 Fe1 P2 . 104.816(12) yes P1 5_665 Fe1 P2 . 104.816(12) yes V1 . Fe1 P2 . 179.995 yes P1 . Fe1 P2 . 104.816(12) yes P1 5_665 V1 P1 3_655 90.840(15) yes P1 5_665 V1 N1 3_655 122.24(4) yes P1 3_655 V1 N1 3_655 40.08(4) yes P1 5_665 V1 N1 5_665 40.08(4) yes P1 3_655 V1 N1 5_665 112.32(4) yes N1 3_655 V1 N1 5_665 119.254(12) yes P1 5_665 V1 Fe1 . 55.332(11) yes P1 3_655 V1 Fe1 . 55.332(11) yes N1 3_655 V1 Fe1 . 94.98(4) yes N1 5_665 V1 Fe1 . 94.98(4) yes P1 5_665 V1 P1 . 90.840(15) yes P1 3_655 V1 P1 . 90.840(15) yes N1 3_655 V1 P1 . 112.32(4) yes N1 5_665 V1 P1 . 122.24(4) yes Fe1 . V1 P1 . 55.332(11) yes P1 5_665 V1 N1 . 112.32(4) yes P1 3_655 V1 N1 . 122.24(4) yes N1 3_655 V1 N1 . 119.254(12) yes N1 5_665 V1 N1 . 119.254(11) yes Fe1 . V1 N1 . 94.98(4) yes P1 . V1 N1 . 40.08(4) yes V1 . P1 C4 . 136.58(5) yes V1 . P1 C10 . 118.92(5) yes C4 . P1 C10 . 100.00(7) yes V1 . P1 Fe1 . 49.485(13) yes C4 . P1 Fe1 . 125.71(5) yes C10 . P1 Fe1 . 120.51(5) yes V1 . P1 N1 . 47.13(4) yes C4 . P1 N1 . 107.78(7) yes C10 . P1 N1 . 104.35(7) yes Fe1 . P1 N1 . 96.16(5) yes C1 . N1 P1 . 128.46(11) yes C1 . N1 V1 . 138.62(11) yes P1 . N1 V1 . 92.79(6) yes C16 3_655 P2 C16 . 99.22(8) yes C16 3_655 P2 C16 5_665 99.22(8) yes C16 . P2 C16 5_665 99.22(8) yes C16 3_655 P2 Fe1 . 118.42(6) yes C16 . P2 Fe1 . 118.42(6) yes C16 5_665 P2 Fe1 . 118.42(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.526(3) yes C1 C3 . 1.526(2) yes C1 N1 . 1.4644(19) yes C1 H11 . 0.959 no C2 H22 . 0.939 no C2 H23 . 0.935 no C2 H21 . 0.963 no C3 H33 . 0.946 no C3 H31 . 0.964 no C3 H32 . 0.941 no C4 C5 . 1.396(2) yes C4 C9 . 1.396(2) yes C4 P1 . 1.8449(16) yes C5 C6 . 1.388(2) yes C5 H51 . 0.948 no C6 C7 . 1.386(3) yes C6 H61 . 0.951 no C7 C8 . 1.381(3) yes C7 H71 . 0.959 no C8 C9 . 1.382(3) yes C8 H81 . 0.968 no C9 H91 . 0.965 no C10 C11 . 1.398(2) yes C10 C15 . 1.393(2) yes C10 P1 . 1.8344(16) yes C11 C12 . 1.387(2) yes C11 H111 . 0.952 no C12 C13 . 1.383(3) yes C12 H121 . 0.947 no C13 C14 . 1.382(3) yes C13 H131 . 0.961 no C14 C15 . 1.388(2) yes C14 H141 . 0.953 no C15 H151 . 0.943 no C16 P2 . 1.8263(18) yes C16 H163 . 0.933 no C16 H162 . 0.971 no C16 H161 . 0.960 no Fe1 P1 3_655 2.2172(4) yes Fe1 P1 5_665 2.2172(4) yes Fe1 V1 . 2.0495(5) yes Fe1 P1 . 2.2172(4) yes Fe1 P2 . 2.3206(7) yes V1 P1 5_665 2.6062(4) yes V1 P1 3_655 2.6062(4) yes V1 N1 3_655 1.9123(12) yes V1 N1 5_665 1.9123(12) yes V1 P1 . 2.6062(4) yes V1 N1 . 1.9123(12) yes P1 N1 . 1.6801(13) yes 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 -0.001 948 70 ' '