#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006600.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_7006600
loop_
_publ_author_name
'Pugh, David'
'Wright, Joseph A.'
'Freeman, Sandra'
'Danopoulos, Andreas A.'
_publ_section_title
;
 'Pincer' dicarbene complexes of some early transition metals and
 uranium.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              775
_journal_page_last               782
_journal_paper_doi               10.1039/b512133g
_journal_year                    2006
_chemical_formula_moiety         'C35 H41 Cl2 N5 O V'
_chemical_formula_sum            'C35 H41 Cl2 N5 O V'
_chemical_formula_weight         669.57
_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                 97.012(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.699(5)
_cell_length_b                   19.125(5)
_cell_length_c                   22.226(6)
_cell_measurement_reflns_used    2061
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      17.02
_cell_measurement_theta_min      2.24
_cell_volume                     7045(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
PLATON (Spek, 2003)
ENCIFER (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1992)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6868
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34114
_diffrn_reflns_theta_full        20.08
_diffrn_reflns_theta_max         20.08
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.621243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
; One disordered molecule of water was removed using
the SQUEEZE method
;
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         7369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1074P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                4130
_reflns_number_total             7369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512133g.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7006600
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
C1 C 0.5734(6) 0.1586(5) 0.2868(4) 0.052(2) Uani 1 1 d . . .
C2 C 0.5008(5) 0.2059(5) 0.3654(4) 0.050(2) Uani 1 1 d . . .
C3 C 0.4758(5) 0.2650(5) 0.4627(4) 0.055(3) Uani 1 1 d . . .
C4 C 0.4651(5) 0.2195(5) 0.5106(4) 0.057(3) Uani 1 1 d . . .
C5 C 0.4920(6) 0.1429(5) 0.5118(4) 0.061(3) Uani 1 1 d . . .
H5 H 0.5062 0.1311 0.4706 0.073 Uiso 1 1 calc R . .
C6 C 0.5662(6) 0.1302(5) 0.5566(5) 0.076(3) Uani 1 1 d . . .
H6A H 0.6112 0.1579 0.5451 0.114 Uiso 1 1 calc R . .
H6B H 0.5803 0.0804 0.5566 0.114 Uiso 1 1 calc R . .
H6C H 0.5552 0.1439 0.5973 0.114 Uiso 1 1 calc R . .
C7 C 0.4232(6) 0.0945(6) 0.5245(5) 0.078(3) Uani 1 1 d . . .
H7A H 0.4414 0.0458 0.5242 0.116 Uiso 1 1 calc R . .
H7B H 0.3772 0.1010 0.4931 0.116 Uiso 1 1 calc R . .
H7C H 0.4068 0.1056 0.5642 0.116 Uiso 1 1 calc R . .
C8 C 0.4316(6) 0.2481(6) 0.5594(5) 0.070(3) Uani 1 1 d . . .
H8 H 0.4253 0.2196 0.5936 0.084 Uiso 1 1 calc R . .
C9 C 0.4077(6) 0.3165(6) 0.5591(5) 0.066(3) Uani 1 1 d . . .
H9 H 0.3859 0.3348 0.5934 0.079 Uiso 1 1 calc R . .
C10 C 0.4143(6) 0.3589(6) 0.5109(5) 0.076(3) Uani 1 1 d . . .
H10 H 0.3954 0.4058 0.5109 0.091 Uiso 1 1 calc R . .
C11 C 0.4494(6) 0.3328(6) 0.4610(5) 0.063(3) Uani 1 1 d . . .
C12 C 0.4570(6) 0.3815(6) 0.4072(5) 0.075(3) Uani 1 1 d . . .
H12 H 0.4928 0.3573 0.3809 0.090 Uiso 1 1 calc R . .
C13 C 0.4948(7) 0.4524(5) 0.4231(5) 0.079(3) Uani 1 1 d . . .
H13A H 0.4594 0.4795 0.4463 0.119 Uiso 1 1 calc R . .
H13B H 0.5022 0.4776 0.3858 0.119 Uiso 1 1 calc R . .
H13C H 0.5473 0.4459 0.4474 0.119 Uiso 1 1 calc R . .
C14 C 0.3737(7) 0.3893(6) 0.3692(5) 0.098(4) Uani 1 1 d . . .
H14A H 0.3356 0.4101 0.3942 0.146 Uiso 1 1 calc R . .
H14B H 0.3541 0.3431 0.3550 0.146 Uiso 1 1 calc R . .
H14C H 0.3787 0.4195 0.3342 0.146 Uiso 1 1 calc R . .
C15 C 0.6077(5) 0.2566(5) 0.4236(5) 0.061(3) Uani 1 1 d . . .
H15 H 0.6374 0.2809 0.4563 0.073 Uiso 1 1 calc R . .
C16 C 0.6360(6) 0.2293(5) 0.3746(5) 0.063(3) Uani 1 1 d . . .
H16 H 0.6902 0.2308 0.3657 0.076 Uiso 1 1 calc R . .
C17 C 0.6412(5) 0.1470(6) 0.2566(5) 0.068(3) Uani 1 1 d . . .
H17 H 0.6921 0.1678 0.2697 0.082 Uiso 1 1 calc R . .
C18 C 0.6295(6) 0.1036(6) 0.2067(5) 0.062(3) Uani 1 1 d . . .
H18 H 0.6736 0.0942 0.1846 0.074 Uiso 1 1 calc R . .
C19 C 0.5572(6) 0.0741(5) 0.1881(4) 0.065(3) Uani 1 1 d . . .
H19 H 0.5502 0.0439 0.1540 0.078 Uiso 1 1 calc R . .
C20 C 0.4932(6) 0.0894(5) 0.2207(5) 0.054(3) Uani 1 1 d . . .
C21 C 0.3546(6) 0.0888(5) 0.2416(4) 0.057(3) Uani 1 1 d . . .
C22 C 0.3060(6) 0.0111(5) 0.1690(4) 0.052(2) Uani 1 1 d . . .
H22 H 0.2692 -0.0188 0.1452 0.062 Uiso 1 1 calc R . .
C23 C 0.3849(6) 0.0179(5) 0.1632(4) 0.059(3) Uani 1 1 d . . .
H23 H 0.4145 -0.0046 0.1349 0.070 Uiso 1 1 calc R . .
C24 C 0.2060(5) 0.0706(5) 0.2279(4) 0.049(2) Uani 1 1 d . . .
C25 C 0.1762(5) 0.0386(5) 0.2768(4) 0.052(2) Uani 1 1 d . . .
C26 C 0.2263(6) -0.0089(5) 0.3233(4) 0.063(3) Uani 1 1 d . . .
H26 H 0.2814 -0.0144 0.3107 0.075 Uiso 1 1 calc R . .
C27 C 0.1868(6) -0.0825(5) 0.3244(5) 0.077(3) Uani 1 1 d . . .
H27A H 0.1355 -0.0788 0.3414 0.116 Uiso 1 1 calc R . .
H27B H 0.2231 -0.1141 0.3495 0.116 Uiso 1 1 calc R . .
H27C H 0.1769 -0.1009 0.2830 0.116 Uiso 1 1 calc R . .
C28 C 0.2344(6) 0.0233(5) 0.3862(4) 0.065(3) Uani 1 1 d . . .
H28A H 0.2522 0.0720 0.3840 0.097 Uiso 1 1 calc R . .
H28B H 0.2742 -0.0030 0.4133 0.097 Uiso 1 1 calc R . .
H28C H 0.1821 0.0219 0.4020 0.097 Uiso 1 1 calc R . .
C29 C 0.0958(6) 0.0505(5) 0.2842(5) 0.070(3) Uani 1 1 d . . .
H29 H 0.0730 0.0295 0.3169 0.084 Uiso 1 1 calc R . .
C30 C 0.0500(6) 0.0926(5) 0.2440(5) 0.067(3) Uani 1 1 d . . .
H30 H -0.0049 0.1000 0.2494 0.080 Uiso 1 1 calc R . .
C31 C 0.0797(6) 0.1245(5) 0.1967(5) 0.069(3) Uani 1 1 d . . .
H31 H 0.0465 0.1544 0.1703 0.083 Uiso 1 1 calc R . .
C32 C 0.1604(6) 0.1124(5) 0.1877(4) 0.054(2) Uani 1 1 d . . .
C33 C 0.1924(5) 0.1471(5) 0.1329(4) 0.056(3) Uani 1 1 d . . .
H33 H 0.2518 0.1382 0.1374 0.067 Uiso 1 1 calc R . .
C34 C 0.1576(7) 0.1134(6) 0.0739(5) 0.092(4) Uani 1 1 d . . .
H34A H 0.0991 0.1208 0.0676 0.138 Uiso 1 1 calc R . .
H34B H 0.1691 0.0632 0.0755 0.138 Uiso 1 1 calc R . .
H34C H 0.1821 0.1345 0.0403 0.138 Uiso 1 1 calc R . .
C35 C 0.1819(6) 0.2248(5) 0.1331(5) 0.081(3) Uani 1 1 d . . .
H35A H 0.1247 0.2361 0.1330 0.122 Uiso 1 1 calc R . .
H35B H 0.2014 0.2447 0.0969 0.122 Uiso 1 1 calc R . .
H35C H 0.2129 0.2445 0.1694 0.122 Uiso 1 1 calc R . .
C36 C 1.0199(6) 0.3638(5) 0.2567(4) 0.053(2) Uani 1 1 d . . .
C37 C 0.8802(6) 0.3677(5) 0.2646(4) 0.052(2) Uani 1 1 d . . .
C38 C 0.8423(6) 0.4545(5) 0.1964(4) 0.059(3) Uani 1 1 d . . .
H38 H 0.8090 0.4870 0.1726 0.070 Uiso 1 1 calc R . .
C39 C 0.9207(7) 0.4462(5) 0.1979(4) 0.059(3) Uani 1 1 d . . .
H39 H 0.9551 0.4711 0.1743 0.071 Uiso 1 1 calc R . .
C40 C 0.7333(5) 0.3885(5) 0.2421(4) 0.056(3) Uani 1 1 d . . .
C41 C 0.6944(5) 0.4144(5) 0.2895(4) 0.051(2) Uani 1 1 d . . .
C42 C 0.7338(5) 0.4616(4) 0.3382(4) 0.051(2) Uani 1 1 d . . .
H42 H 0.7912 0.4697 0.3312 0.062 Uiso 1 1 calc R . .
C43 C 0.7324(6) 0.4269(5) 0.4012(4) 0.070(3) Uani 1 1 d . . .
H43A H 0.6764 0.4211 0.4092 0.105 Uiso 1 1 calc R . .
H43B H 0.7613 0.4565 0.4326 0.105 Uiso 1 1 calc R . .
H43C H 0.7586 0.3810 0.4014 0.105 Uiso 1 1 calc R . .
C44 C 0.6895(6) 0.5332(5) 0.3372(5) 0.075(3) Uani 1 1 d . . .
H44A H 0.6917 0.5559 0.2979 0.113 Uiso 1 1 calc R . .
H44B H 0.7158 0.5631 0.3696 0.113 Uiso 1 1 calc R . .
H44C H 0.6331 0.5257 0.3435 0.113 Uiso 1 1 calc R . .
C45 C 0.6117(6) 0.3940(6) 0.2885(5) 0.063(3) Uani 1 1 d . . .
H45 H 0.5814 0.4112 0.3188 0.076 Uiso 1 1 calc R . .
C46 C 0.5761(6) 0.3507(5) 0.2453(5) 0.061(3) Uani 1 1 d . . .
H46 H 0.5213 0.3379 0.2463 0.073 Uiso 1 1 calc R . .
C47 C 0.6157(6) 0.3251(5) 0.2011(5) 0.062(3) Uani 1 1 d . . .
H47 H 0.5887 0.2945 0.1716 0.074 Uiso 1 1 calc R . .
C48 C 0.6966(6) 0.3430(5) 0.1979(5) 0.063(3) Uani 1 1 d . . .
C49 C 0.7415(6) 0.3147(5) 0.1452(4) 0.062(3) Uani 1 1 d . . .
H49 H 0.8007 0.3209 0.1574 0.075 Uiso 1 1 calc R . .
C50 C 0.7189(6) 0.3561(5) 0.0876(4) 0.072(3) Uani 1 1 d . . .
H50A H 0.7447 0.3353 0.0546 0.108 Uiso 1 1 calc R . .
H50B H 0.7371 0.4046 0.0939 0.108 Uiso 1 1 calc R . .
H50C H 0.6602 0.3554 0.0771 0.108 Uiso 1 1 calc R . .
C51 C 0.7257(6) 0.2367(5) 0.1342(5) 0.072(3) Uani 1 1 d . . .
H51A H 0.6681 0.2292 0.1213 0.108 Uiso 1 1 calc R . .
H51B H 0.7419 0.2108 0.1717 0.108 Uiso 1 1 calc R . .
H51C H 0.7570 0.2202 0.1024 0.108 Uiso 1 1 calc R . .
C52 C 1.0918(6) 0.3807(5) 0.2329(4) 0.057(3) Uani 1 1 d . . .
H52 H 1.0932 0.4154 0.2025 0.069 Uiso 1 1 calc R . .
C53 C 1.1589(6) 0.3451(5) 0.2555(4) 0.060(3) Uani 1 1 d . . .
H53 H 1.2086 0.3565 0.2412 0.073 Uiso 1 1 calc R . .
C54 C 1.1584(5) 0.2923(5) 0.2990(4) 0.061(3) Uani 1 1 d . . .
H54 H 1.2051 0.2663 0.3138 0.073 Uiso 1 1 calc R . .
C55 C 1.0832(6) 0.2812(5) 0.3189(4) 0.055(3) Uani 1 1 d . . .
C56 C 0.9903(6) 0.2294(5) 0.3810(5) 0.061(3) Uani 1 1 d . . .
C57 C 1.0774(6) 0.1587(5) 0.4404(4) 0.057(3) Uani 1 1 d . . .
H57 H 1.0964 0.1254 0.4705 0.068 Uiso 1 1 calc R . .
C58 C 1.1213(6) 0.1910(5) 0.4030(5) 0.063(3) Uani 1 1 d . . .
H58 H 1.1776 0.1855 0.4016 0.075 Uiso 1 1 calc R . .
C59 C 0.9319(6) 0.1565(6) 0.4528(4) 0.060(3) Uani 1 1 d . . .
C60 C 0.9009(6) 0.0926(6) 0.4327(5) 0.064(3) Uani 1 1 d . . .
C61 C 0.9373(6) 0.0489(6) 0.3861(5) 0.070(3) Uani 1 1 d . . .
H61 H 0.9792 0.0782 0.3697 0.084 Uiso 1 1 calc R . .
C62 C 0.9797(6) -0.0170(6) 0.4138(5) 0.084(4) Uani 1 1 d . . .
H62A H 1.0296 -0.0036 0.4391 0.126 Uiso 1 1 calc R . .
H62B H 0.9926 -0.0481 0.3813 0.126 Uiso 1 1 calc R . .
H62C H 0.9440 -0.0413 0.4388 0.126 Uiso 1 1 calc R . .
C63 C 0.8758(7) 0.0279(6) 0.3327(5) 0.080(3) Uani 1 1 d . . .
H63A H 0.8382 -0.0064 0.3461 0.120 Uiso 1 1 calc R . .
H63B H 0.9039 0.0073 0.3007 0.120 Uiso 1 1 calc R . .
H63C H 0.8459 0.0694 0.3168 0.120 Uiso 1 1 calc R . .
C64 C 0.8311(7) 0.0666(6) 0.4565(5) 0.080(3) Uani 1 1 d . . .
H64 H 0.8088 0.0226 0.4436 0.095 Uiso 1 1 calc R . .
C65 C 0.7960(7) 0.1063(6) 0.4989(5) 0.074(3) Uani 1 1 d . . .
H65 H 0.7496 0.0888 0.5148 0.089 Uiso 1 1 calc R . .
C66 C 0.8267(7) 0.1699(7) 0.5182(5) 0.080(3) Uani 1 1 d . . .
H66 H 0.8016 0.1957 0.5472 0.096 Uiso 1 1 calc R . .
C67 C 0.8936(6) 0.1969(6) 0.4960(4) 0.064(3) Uani 1 1 d . . .
C68 C 0.9295(7) 0.2660(6) 0.5183(5) 0.074(3) Uani 1 1 d . . .
H68 H 0.9626 0.2845 0.4873 0.089 Uiso 1 1 calc R . .
C69 C 0.8640(7) 0.3207(6) 0.5277(6) 0.100(4) Uani 1 1 d . . .
H69A H 0.8245 0.3229 0.4913 0.150 Uiso 1 1 calc R . .
H69B H 0.8891 0.3667 0.5352 0.150 Uiso 1 1 calc R . .
H69C H 0.8367 0.3072 0.5625 0.150 Uiso 1 1 calc R . .
C70 C 0.9859(7) 0.2530(6) 0.5774(5) 0.093(4) Uani 1 1 d . . .
H70A H 0.9550 0.2327 0.6079 0.140 Uiso 1 1 calc R . .
H70B H 1.0098 0.2974 0.5925 0.140 Uiso 1 1 calc R . .
H70C H 1.0289 0.2206 0.5695 0.140 Uiso 1 1 calc R . .
Cl1 Cl 0.37920(12) 0.25193(11) 0.24580(10) 0.0514(6) Uani 1 1 d . . .
Cl2 Cl 0.43826(13) 0.05075(11) 0.36927(9) 0.0463(6) Uani 1 1 d . . .
Cl3 Cl 0.88259(13) 0.20641(12) 0.25469(10) 0.0534(6) Uani 1 1 d . . .
Cl4 Cl 0.94550(14) 0.39410(12) 0.39471(10) 0.0553(7) Uani 1 1 d . . .
N1 N 0.5007(4) 0.1314(4) 0.2675(3) 0.0480(19) Uani 1 1 d . . .
N2 N 0.5716(4) 0.1988(4) 0.3400(4) 0.052(2) Uani 1 1 d . . .
N3 N 0.5245(4) 0.2415(4) 0.4163(4) 0.053(2) Uani 1 1 d . . .
N4 N 0.4138(5) 0.0659(4) 0.2088(3) 0.052(2) Uani 1 1 d . . .
N5 N 0.2869(5) 0.0551(4) 0.2157(3) 0.055(2) Uani 1 1 d . . .
N6 N 1.0175(5) 0.3150(4) 0.2979(3) 0.0496(19) Uani 1 1 d . . .
N7 N 0.9440(4) 0.3945(4) 0.2399(3) 0.053(2) Uani 1 1 d . . .
N8 N 0.8177(5) 0.4048(4) 0.2381(3) 0.051(2) Uani 1 1 d . . .
N9 N 1.0691(4) 0.2345(4) 0.3661(3) 0.053(2) Uani 1 1 d . . .
N10 N 0.9981(4) 0.1824(4) 0.4275(3) 0.055(2) Uani 1 1 d . . .
O1 O 0.3196(3) 0.1772(3) 0.3539(3) 0.0575(17) Uani 1 1 d . . .
O2 O 0.8182(3) 0.2760(3) 0.3639(3) 0.0643(18) Uani 1 1 d . . .
V1 V 0.39373(9) 0.15788(8) 0.31765(7) 0.0510(5) Uani 1 1 d . . .
V2 V 0.89899(9) 0.29130(9) 0.33402(7) 0.0555(5) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
V V 0.3005 0.5294 '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
N1 C1 C17 122.6(10) . . ?
N1 C1 N2 111.5(8) . . ?
C17 C1 N2 125.9(10) . . ?
N3 C2 N2 102.6(8) . . ?
N3 C2 V1 140.4(6) . . ?
N2 C2 V1 117.0(7) . . ?
C11 C3 C4 122.5(9) . . ?
C11 C3 N3 118.6(8) . . ?
C4 C3 N3 118.5(9) . . ?
C8 C4 C3 116.7(10) . . ?
C8 C4 C5 120.4(9) . . ?
C3 C4 C5 122.8(9) . . ?
C6 C5 C7 110.8(8) . . ?
C6 C5 C4 112.4(8) . . ?
C7 C5 C4 110.9(8) . . ?
C6 C5 H5 107.5 . . ?
C7 C5 H5 107.5 . . ?
C4 C5 H5 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 121.1(10) . . ?
C9 C8 H8 119.5 . . ?
C4 C8 H8 119.5 . . ?
C10 C9 C8 121.6(10) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.4(10) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C3 C11 C10 118.6(9) . . ?
C3 C11 C12 122.7(9) . . ?
C10 C11 C12 118.7(10) . . ?
C13 C12 C11 115.6(9) . . ?
C13 C12 C14 111.3(9) . . ?
C11 C12 C14 109.3(9) . . ?
C13 C12 H12 106.7 . . ?
C11 C12 H12 106.7 . . ?
C14 C12 H12 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N3 105.5(9) . . ?
C16 C15 H15 127.3 . . ?
N3 C15 H15 127.3 . . ?
C15 C16 N2 106.8(8) . . ?
C15 C16 H16 126.6 . . ?
N2 C16 H16 126.6 . . ?
C18 C17 C1 115.8(9) . . ?
C18 C17 H17 122.1 . . ?
C1 C17 H17 122.1 . . ?
C19 C18 C17 122.0(9) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 117.9(10) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
N1 C20 N4 110.3(8) . . ?
N1 C20 C19 122.5(9) . . ?
N4 C20 C19 127.2(10) . . ?
N4 C21 N5 103.7(8) . . ?
N4 C21 V1 116.0(7) . . ?
N5 C21 V1 140.1(7) . . ?
C23 C22 N5 109.0(9) . . ?
C23 C22 H22 125.5 . . ?
N5 C22 H22 125.5 . . ?
C22 C23 N4 104.4(8) . . ?
C22 C23 H23 127.8 . . ?
N4 C23 H23 127.8 . . ?
C32 C24 C25 123.2(8) . . ?
C32 C24 N5 117.4(8) . . ?
C25 C24 N5 119.3(8) . . ?
C29 C25 C24 117.5(9) . . ?
C29 C25 C26 118.0(8) . . ?
C24 C25 C26 124.5(8) . . ?
C28 C26 C25 110.9(8) . . ?
C28 C26 C27 110.1(8) . . ?
C25 C26 C27 110.3(8) . . ?
C28 C26 H26 108.5 . . ?
C25 C26 H26 108.5 . . ?
C27 C26 H26 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C25 119.5(9) . . ?
C30 C29 H29 120.3 . . ?
C25 C29 H29 120.3 . . ?
C31 C30 C29 122.8(9) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 118.9(10) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C24 C32 C31 118.2(8) . . ?
C24 C32 C33 123.5(8) . . ?
C31 C32 C33 118.3(9) . . ?
C35 C33 C34 113.1(9) . . ?
C35 C33 C32 112.0(8) . . ?
C34 C33 C32 111.6(8) . . ?
C35 C33 H33 106.5 . . ?
C34 C33 H33 106.5 . . ?
C32 C33 H33 106.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 N7 112.3(8) . . ?
N6 C36 C52 121.7(9) . . ?
N7 C36 C52 126.0(9) . . ?
N8 C37 N7 103.3(8) . . ?
N8 C37 V2 136.4(7) . . ?
N7 C37 V2 120.1(7) . . ?
C39 C38 N8 105.6(9) . . ?
C39 C38 H38 127.2 . . ?
N8 C38 H38 127.2 . . ?
C38 C39 N7 107.4(9) . . ?
C38 C39 H39 126.3 . . ?
N7 C39 H39 126.3 . . ?
C41 C40 C48 123.2(9) . . ?
C41 C40 N8 120.9(9) . . ?
C48 C40 N8 115.8(8) . . ?
C40 C41 C45 115.3(9) . . ?
C40 C41 C42 123.8(8) . . ?
C45 C41 C42 120.9(9) . . ?
C41 C42 C43 109.8(7) . . ?
C41 C42 C44 110.7(8) . . ?
C43 C42 C44 109.3(8) . . ?
C41 C42 H42 109.0 . . ?
C43 C42 H42 109.0 . . ?
C44 C42 H42 109.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C41 121.2(9) . . ?
C46 C45 H45 119.4 . . ?
C41 C45 H45 119.4 . . ?
C47 C46 C45 122.1(9) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C48 120.7(10) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C40 C48 C47 117.4(9) . . ?
C40 C48 C49 122.2(9) . . ?
C47 C48 C49 120.4(10) . . ?
C50 C49 C51 110.8(8) . . ?
C50 C49 C48 111.1(8) . . ?
C51 C49 C48 111.6(8) . . ?
C50 C49 H49 107.7 . . ?
C51 C49 H49 107.7 . . ?
C48 C49 H49 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C36 116.8(9) . . ?
C53 C52 H52 121.6 . . ?
C36 C52 H52 121.6 . . ?
C52 C53 C54 123.0(9) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C55 C54 C53 114.2(10) . . ?
C55 C54 H54 122.9 . . ?
C53 C54 H54 122.9 . . ?
N6 C55 C54 123.9(9) . . ?
N6 C55 N9 111.6(8) . . ?
C54 C55 N9 124.4(10) . . ?
N10 C56 N9 102.7(8) . . ?
N10 C56 V2 137.9(6) . . ?
N9 C56 V2 119.4(7) . . ?
C58 C57 N10 107.7(9) . . ?
C58 C57 H57 126.2 . . ?
N10 C57 H57 126.2 . . ?
C57 C58 N9 107.0(8) . . ?
C57 C58 H58 126.5 . . ?
N9 C58 H58 126.5 . . ?
C60 C59 N10 118.0(9) . . ?
C60 C59 C67 120.7(9) . . ?
N10 C59 C67 121.2(10) . . ?
C59 C60 C64 118.7(10) . . ?
C59 C60 C61 123.0(8) . . ?
C64 C60 C61 118.4(10) . . ?
C60 C61 C63 113.0(9) . . ?
C60 C61 C62 112.4(8) . . ?
C63 C61 C62 109.3(9) . . ?
C60 C61 H61 107.3 . . ?
C63 C61 H61 107.3 . . ?
C62 C61 H61 107.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C60 119.4(11) . . ?
C65 C64 H64 120.3 . . ?
C60 C64 H64 120.3 . . ?
C66 C65 C64 121.5(10) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C65 C66 C67 120.8(10) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C59 118.9(11) . . ?
C66 C67 C68 121.3(10) . . ?
C59 C67 C68 119.8(9) . . ?
C67 C68 C70 108.4(9) . . ?
C67 C68 C69 112.1(9) . . ?
C70 C68 C69 111.3(9) . . ?
C67 C68 H68 108.3 . . ?
C70 C68 H68 108.3 . . ?
C69 C68 H68 108.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C20 N1 C1 119.1(8) . . ?
C20 N1 V1 121.4(6) . . ?
C1 N1 V1 119.4(6) . . ?
C16 N2 C2 112.3(8) . . ?
C16 N2 C1 127.2(8) . . ?
C2 N2 C1 120.3(8) . . ?
C2 N3 C15 112.8(8) . . ?
C2 N3 C3 128.4(8) . . ?
C15 N3 C3 118.8(8) . . ?
C21 N4 C20 121.7(9) . . ?
C21 N4 C23 112.7(8) . . ?
C20 N4 C23 125.6(8) . . ?
C21 N5 C22 110.1(7) . . ?
C21 N5 C24 124.7(8) . . ?
C22 N5 C24 124.5(8) . . ?
C55 N6 C36 120.3(8) . . ?
C55 N6 V2 120.2(6) . . ?
C36 N6 V2 119.4(7) . . ?
C37 N7 C39 112.0(8) . . ?
C37 N7 C36 117.5(9) . . ?
C39 N7 C36 130.4(8) . . ?
C37 N8 C38 111.7(7) . . ?
C37 N8 C40 124.6(8) . . ?
C38 N8 C40 122.8(8) . . ?
C56 N9 C58 111.0(8) . . ?
C56 N9 C55 117.6(9) . . ?
C58 N9 C55 131.4(8) . . ?
C56 N10 C59 122.3(8) . . ?
C56 N10 C57 111.7(8) . . ?
C59 N10 C57 125.6(8) . . ?
O1 V1 C2 107.3(3) . . ?
O1 V1 C21 110.6(3) . . ?
C2 V1 C21 141.9(4) . . ?
O1 V1 N1 178.9(3) . . ?
C2 V1 N1 71.6(3) . . ?
C21 V1 N1 70.4(3) . . ?
O1 V1 Cl1 98.1(2) . . ?
C2 V1 Cl1 91.1(2) . . ?
C21 V1 Cl1 86.7(2) . . ?
N1 V1 Cl1 82.10(18) . . ?
O1 V1 Cl2 99.7(2) . . ?
C2 V1 Cl2 86.5(2) . . ?
C21 V1 Cl2 84.3(2) . . ?
N1 V1 Cl2 80.18(18) . . ?
Cl1 V1 Cl2 161.97(10) . . ?
O2 V2 C56 106.7(3) . . ?
O2 V2 C37 111.7(3) . . ?
C56 V2 C37 141.5(4) . . ?
O2 V2 N6 176.2(3) . . ?
C56 V2 N6 71.2(3) . . ?
C37 V2 N6 70.3(3) . . ?
O2 V2 Cl3 99.0(2) . . ?
C56 V2 Cl3 89.7(3) . . ?
C37 V2 Cl3 86.4(2) . . ?
N6 V2 Cl3 84.32(18) . . ?
O2 V2 Cl4 98.3(2) . . ?
C56 V2 Cl4 90.9(3) . . ?
C37 V2 Cl4 81.8(2) . . ?
N6 V2 Cl4 78.66(18) . . ?
Cl3 V2 Cl4 161.78(10) . . ?
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
C1 N1 1.342(11) . ?
C1 C17 1.402(12) . ?
C1 N2 1.414(11) . ?
C2 N3 1.337(11) . ?
C2 N2 1.378(10) . ?
C2 V1 2.169(10) . ?
C3 C11 1.369(13) . ?
C3 C4 1.404(12) . ?
C3 N3 1.459(12) . ?
C4 C8 1.392(13) . ?
C4 C5 1.532(13) . ?
C5 C6 1.511(13) . ?
C5 C7 1.528(12) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.368(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.360(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.533(14) . ?
C12 C13 1.519(14) . ?
C12 C14 1.543(14) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.345(13) . ?
C15 N3 1.409(11) . ?
C15 H15 0.9500 . ?
C16 N2 1.374(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.351(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(12) . ?
C19 H19 0.9500 . ?
C20 N1 1.307(11) . ?
C20 N4 1.395(11) . ?
C21 N4 1.371(10) . ?
C21 N5 1.366(11) . ?
C21 V1 2.182(11) . ?
C22 C23 1.346(12) . ?
C22 N5 1.403(11) . ?
C22 H22 0.9500 . ?
C23 N4 1.407(11) . ?
C23 H23 0.9500 . ?
C24 C32 1.361(12) . ?
C24 C25 1.393(12) . ?
C24 N5 1.441(10) . ?
C25 C29 1.390(12) . ?
C25 C26 1.543(13) . ?
C26 C28 1.520(12) . ?
C26 C27 1.555(13) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.365(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.360(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.539(12) . ?
C33 C35 1.497(13) . ?
C33 C34 1.512(13) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N6 1.312(11) . ?
C36 N7 1.406(11) . ?
C36 C52 1.407(12) . ?
C37 N8 1.338(11) . ?
C37 N7 1.357(10) . ?
C37 V2 2.120(10) . ?
C38 C39 1.316(12) . ?
C38 N8 1.423(11) . ?
C38 H38 0.9500 . ?
C39 N7 1.382(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(12) . ?
C40 C48 1.397(13) . ?
C40 N8 1.456(11) . ?
C41 C45 1.433(12) . ?
C41 C42 1.498(12) . ?
C42 C43 1.553(12) . ?
C42 C44 1.554(12) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.350(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.343(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.564(13) . ?
C49 C50 1.513(13) . ?
C49 C51 1.528(13) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.355(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.399(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.397(12) . ?
C54 H54 0.9500 . ?
C55 N6 1.309(11) . ?
C55 N9 1.419(11) . ?
C56 N10 1.365(11) . ?
C56 N9 1.398(10) . ?
C56 V2 2.104(11) . ?
C57 C58 1.326(12) . ?
C57 N10 1.395(11) . ?
C57 H57 0.9500 . ?
C58 N9 1.396(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(13) . ?
C59 N10 1.392(12) . ?
C59 C67 1.441(13) . ?
C60 C64 1.426(13) . ?
C60 C61 1.515(14) . ?
C61 C63 1.525(13) . ?
C61 C62 1.538(14) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.394(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.369(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.510(14) . ?
C68 C70 1.540(14) . ?
C68 C69 1.546(13) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
Cl1 V1 2.398(3) . ?
Cl2 V1 2.421(3) . ?
Cl3 V2 2.388(3) . ?
Cl4 V2 2.456(3) . ?
N1 V1 2.275(7) . ?
N6 V2 2.270(7) . ?
O1 V1 1.600(5) . ?
O2 V2 1.602(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
C11 C3 C4 C8 -4.9(14) . . . . ?
N3 C3 C4 C8 168.2(8) . . . . ?
C11 C3 C4 C5 178.0(9) . . . . ?
N3 C3 C4 C5 -8.9(13) . . . . ?
C8 C4 C5 C6 -70.3(11) . . . . ?
C3 C4 C5 C6 106.7(10) . . . . ?
C8 C4 C5 C7 54.4(12) . . . . ?
C3 C4 C5 C7 -128.6(9) . . . . ?
C3 C4 C8 C9 2.5(14) . . . . ?
C5 C4 C8 C9 179.7(9) . . . . ?
C4 C8 C9 C10 1.1(16) . . . . ?
C8 C9 C10 C11 -2.4(16) . . . . ?
C4 C3 C11 C10 3.7(14) . . . . ?
N3 C3 C11 C10 -169.5(8) . . . . ?
C4 C3 C11 C12 -176.7(9) . . . . ?
N3 C3 C11 C12 10.1(14) . . . . ?
C9 C10 C11 C3 0.1(15) . . . . ?
C9 C10 C11 C12 -179.5(9) . . . . ?
C3 C11 C12 C13 -129.5(10) . . . . ?
C10 C11 C12 C13 50.1(13) . . . . ?
C3 C11 C12 C14 104.0(11) . . . . ?
C10 C11 C12 C14 -76.4(12) . . . . ?
N3 C15 C16 N2 -0.4(10) . . . . ?
N1 C1 C17 C18 -2.1(13) . . . . ?
N2 C1 C17 C18 177.5(8) . . . . ?
C1 C17 C18 C19 -0.1(14) . . . . ?
C17 C18 C19 C20 0.8(15) . . . . ?
C18 C19 C20 N1 0.7(14) . . . . ?
C18 C19 C20 N4 178.7(9) . . . . ?
N5 C22 C23 N4 1.5(10) . . . . ?
C32 C24 C25 C29 0.0(14) . . . . ?
N5 C24 C25 C29 -174.9(8) . . . . ?
C32 C24 C25 C26 -179.8(9) . . . . ?
N5 C24 C25 C26 5.2(13) . . . . ?
C29 C25 C26 C28 -63.8(11) . . . . ?
C24 C25 C26 C28 116.0(10) . . . . ?
C29 C25 C26 C27 58.4(11) . . . . ?
C24 C25 C26 C27 -121.7(9) . . . . ?
C24 C25 C29 C30 -0.3(14) . . . . ?
C26 C25 C29 C30 179.6(9) . . . . ?
C25 C29 C30 C31 -0.6(16) . . . . ?
C29 C30 C31 C32 1.6(16) . . . . ?
C25 C24 C32 C31 1.0(14) . . . . ?
N5 C24 C32 C31 176.1(8) . . . . ?
C25 C24 C32 C33 -179.1(8) . . . . ?
N5 C24 C32 C33 -4.0(13) . . . . ?
C30 C31 C32 C24 -1.8(14) . . . . ?
C30 C31 C32 C33 178.3(9) . . . . ?
C24 C32 C33 C35 -123.9(10) . . . . ?
C31 C32 C33 C35 56.0(12) . . . . ?
C24 C32 C33 C34 108.1(11) . . . . ?
C31 C32 C33 C34 -71.9(12) . . . . ?
N8 C38 C39 N7 -1.4(10) . . . . ?
C48 C40 C41 C45 -3.0(13) . . . . ?
N8 C40 C41 C45 -179.4(8) . . . . ?
C48 C40 C41 C42 178.2(9) . . . . ?
N8 C40 C41 C42 1.8(13) . . . . ?
C40 C41 C42 C43 -120.8(9) . . . . ?
C45 C41 C42 C43 60.5(11) . . . . ?
C40 C41 C42 C44 118.4(10) . . . . ?
C45 C41 C42 C44 -60.3(11) . . . . ?
C40 C41 C45 C46 2.1(13) . . . . ?
C42 C41 C45 C46 -179.1(9) . . . . ?
C41 C45 C46 C47 -0.5(15) . . . . ?
C45 C46 C47 C48 -0.3(15) . . . . ?
C41 C40 C48 C47 2.3(14) . . . . ?
N8 C40 C48 C47 178.9(8) . . . . ?
C41 C40 C48 C49 179.9(8) . . . . ?
N8 C40 C48 C49 -3.5(13) . . . . ?
C46 C47 C48 C40 -0.5(14) . . . . ?
C46 C47 C48 C49 -178.2(9) . . . . ?
C40 C48 C49 C50 -98.7(11) . . . . ?
C47 C48 C49 C50 78.9(11) . . . . ?
C40 C48 C49 C51 137.1(9) . . . . ?
C47 C48 C49 C51 -45.3(12) . . . . ?
N6 C36 C52 C53 -1.3(13) . . . . ?
N7 C36 C52 C53 179.7(8) . . . . ?
C36 C52 C53 C54 1.9(14) . . . . ?
C52 C53 C54 C55 -2.3(13) . . . . ?
C53 C54 C55 N6 2.1(13) . . . . ?
C53 C54 C55 N9 -174.8(8) . . . . ?
N10 C57 C58 N9 -0.6(10) . . . . ?
N10 C59 C60 C64 -177.6(9) . . . . ?
C67 C59 C60 C64 -1.2(14) . . . . ?
N10 C59 C60 C61 1.8(14) . . . . ?
C67 C59 C60 C61 178.2(9) . . . . ?
C59 C60 C61 C63 -126.7(10) . . . . ?
C64 C60 C61 C63 52.8(12) . . . . ?
C59 C60 C61 C62 109.0(11) . . . . ?
C64 C60 C61 C62 -71.5(12) . . . . ?
C59 C60 C64 C65 0.3(15) . . . . ?
C61 C60 C64 C65 -179.2(9) . . . . ?
C60 C64 C65 C66 0.2(16) . . . . ?
C64 C65 C66 C67 0.2(17) . . . . ?
C65 C66 C67 C59 -1.1(15) . . . . ?
C65 C66 C67 C68 -178.1(10) . . . . ?
C60 C59 C67 C66 1.6(14) . . . . ?
N10 C59 C67 C66 177.9(9) . . . . ?
C60 C59 C67 C68 178.7(9) . . . . ?
N10 C59 C67 C68 -5.0(14) . . . . ?
C66 C67 C68 C70 83.5(12) . . . . ?
C59 C67 C68 C70 -93.5(11) . . . . ?
C66 C67 C68 C69 -39.8(13) . . . . ?
C59 C67 C68 C69 143.2(10) . . . . ?
N4 C20 N1 C1 178.9(7) . . . . ?
C19 C20 N1 C1 -2.9(13) . . . . ?
N4 C20 N1 V1 -0.3(10) . . . . ?
C19 C20 N1 V1 178.0(6) . . . . ?
C17 C1 N1 C20 3.6(12) . . . . ?
N2 C1 N1 C20 -176.1(7) . . . . ?
C17 C1 N1 V1 -177.2(6) . . . . ?
N2 C1 N1 V1 3.1(9) . . . . ?
C15 C16 N2 C2 0.3(11) . . . . ?
C15 C16 N2 C1 -174.4(8) . . . . ?
N3 C2 N2 C16 -0.1(10) . . . . ?
V1 C2 N2 C16 -178.2(6) . . . . ?
N3 C2 N2 C1 175.0(7) . . . . ?
V1 C2 N2 C1 -3.1(10) . . . . ?
N1 C1 N2 C16 174.3(8) . . . . ?
C17 C1 N2 C16 -5.4(14) . . . . ?
N1 C1 N2 C2 -0.1(11) . . . . ?
C17 C1 N2 C2 -179.7(8) . . . . ?
N2 C2 N3 C15 -0.2(9) . . . . ?
V1 C2 N3 C15 177.2(8) . . . . ?
N2 C2 N3 C3 179.8(8) . . . . ?
V1 C2 N3 C3 -2.8(16) . . . . ?
C16 C15 N3 C2 0.4(10) . . . . ?
C16 C15 N3 C3 -179.6(8) . . . . ?
C11 C3 N3 C2 -98.4(12) . . . . ?
C4 C3 N3 C2 88.2(12) . . . . ?
C11 C3 N3 C15 81.6(11) . . . . ?
C4 C3 N3 C15 -91.8(10) . . . . ?
N5 C21 N4 C20 178.9(7) . . . . ?
V1 C21 N4 C20 -4.4(10) . . . . ?
N5 C21 N4 C23 -0.7(9) . . . . ?
V1 C21 N4 C23 175.9(6) . . . . ?
N1 C20 N4 C21 3.1(11) . . . . ?
C19 C20 N4 C21 -175.1(9) . . . . ?
N1 C20 N4 C23 -177.3(8) . . . . ?
C19 C20 N4 C23 4.5(14) . . . . ?
C22 C23 N4 C21 -0.5(10) . . . . ?
C22 C23 N4 C20 179.9(8) . . . . ?
N4 C21 N5 C22 1.6(9) . . . . ?
V1 C21 N5 C22 -173.6(7) . . . . ?
N4 C21 N5 C24 -169.4(8) . . . . ?
V1 C21 N5 C24 15.4(14) . . . . ?
C23 C22 N5 C21 -2.1(10) . . . . ?
C23 C22 N5 C24 169.0(8) . . . . ?
C32 C24 N5 C21 98.4(11) . . . . ?
C25 C24 N5 C21 -86.4(11) . . . . ?
C32 C24 N5 C22 -71.4(11) . . . . ?
C25 C24 N5 C22 103.9(10) . . . . ?
C54 C55 N6 C36 -1.6(13) . . . . ?
N9 C55 N6 C36 175.6(7) . . . . ?
C54 C55 N6 V2 179.7(7) . . . . ?
N9 C55 N6 V2 -3.1(10) . . . . ?
N7 C36 N6 C55 -179.7(7) . . . . ?
C52 C36 N6 C55 1.1(13) . . . . ?
N7 C36 N6 V2 -1.0(10) . . . . ?
C52 C36 N6 V2 179.8(6) . . . . ?
N8 C37 N7 C39 -1.3(10) . . . . ?
V2 C37 N7 C39 -176.6(6) . . . . ?
N8 C37 N7 C36 -177.1(7) . . . . ?
V2 C37 N7 C36 7.6(10) . . . . ?
C38 C39 N7 C37 1.8(11) . . . . ?
C38 C39 N7 C36 176.9(9) . . . . ?
N6 C36 N7 C37 -3.9(11) . . . . ?
C52 C36 N7 C37 175.2(8) . . . . ?
N6 C36 N7 C39 -178.8(8) . . . . ?
C52 C36 N7 C39 0.3(15) . . . . ?
N7 C37 N8 C38 0.4(9) . . . . ?
V2 C37 N8 C38 174.5(7) . . . . ?
N7 C37 N8 C40 169.7(8) . . . . ?
V2 C37 N8 C40 -16.2(14) . . . . ?
C39 C38 N8 C37 0.7(10) . . . . ?
C39 C38 N8 C40 -168.9(8) . . . . ?
C41 C40 N8 C37 87.9(11) . . . . ?
C48 C40 N8 C37 -88.8(11) . . . . ?
C41 C40 N8 C38 -103.9(10) . . . . ?
C48 C40 N8 C38 79.4(11) . . . . ?
N10 C56 N9 C58 0.4(10) . . . . ?
V2 C56 N9 C58 178.5(6) . . . . ?
N10 C56 N9 C55 -178.9(7) . . . . ?
V2 C56 N9 C55 -0.8(10) . . . . ?
C57 C58 N9 C56 0.1(10) . . . . ?
C57 C58 N9 C55 179.4(8) . . . . ?
N6 C55 N9 C56 2.5(11) . . . . ?
C54 C55 N9 C56 179.7(8) . . . . ?
N6 C55 N9 C58 -176.7(8) . . . . ?
C54 C55 N9 C58 0.5(15) . . . . ?
N9 C56 N10 C59 -173.8(8) . . . . ?
V2 C56 N10 C59 8.7(15) . . . . ?
N9 C56 N10 C57 -0.8(10) . . . . ?
V2 C56 N10 C57 -178.3(8) . . . . ?
C60 C59 N10 C56 97.0(11) . . . . ?
C67 C59 N10 C56 -79.4(12) . . . . ?
C60 C59 N10 C57 -75.0(12) . . . . ?
C67 C59 N10 C57 108.6(11) . . . . ?
C58 C57 N10 C56 0.9(11) . . . . ?
C58 C57 N10 C59 173.7(9) . . . . ?
N3 C2 V1 O1 6.0(11) . . . . ?
N2 C2 V1 O1 -176.8(6) . . . . ?
N3 C2 V1 C21 -169.2(8) . . . . ?
N2 C2 V1 C21 8.0(9) . . . . ?
N3 C2 V1 N1 -173.9(11) . . . . ?
N2 C2 V1 N1 3.3(6) . . . . ?
N3 C2 V1 Cl1 104.8(10) . . . . ?
N2 C2 V1 Cl1 -78.0(6) . . . . ?
N3 C2 V1 Cl2 -93.1(10) . . . . ?
N2 C2 V1 Cl2 84.1(6) . . . . ?
N4 C21 V1 O1 -177.0(6) . . . . ?
N5 C21 V1 O1 -2.1(10) . . . . ?
N4 C21 V1 C2 -1.9(9) . . . . ?
N5 C21 V1 C2 173.0(8) . . . . ?
N4 C21 V1 N1 2.8(5) . . . . ?
N5 C21 V1 N1 177.7(10) . . . . ?
N4 C21 V1 Cl1 85.6(6) . . . . ?
N5 C21 V1 Cl1 -99.5(10) . . . . ?
N4 C21 V1 Cl2 -78.8(6) . . . . ?
N5 C21 V1 Cl2 96.1(10) . . . . ?
C20 N1 V1 C2 175.5(7) . . . . ?
C1 N1 V1 C2 -3.6(6) . . . . ?
C20 N1 V1 C21 -1.4(6) . . . . ?
C1 N1 V1 C21 179.4(7) . . . . ?
C20 N1 V1 Cl1 -90.7(7) . . . . ?
C1 N1 V1 Cl1 90.1(6) . . . . ?
C20 N1 V1 Cl2 86.0(7) . . . . ?
C1 N1 V1 Cl2 -93.2(6) . . . . ?
N10 C56 V2 O2 0.1(11) . . . . ?
N9 C56 V2 O2 -177.2(7) . . . . ?
N10 C56 V2 C37 177.0(8) . . . . ?
N9 C56 V2 C37 -0.3(11) . . . . ?
N10 C56 V2 N6 176.7(11) . . . . ?
N9 C56 V2 N6 -0.6(6) . . . . ?
N10 C56 V2 Cl3 -99.2(10) . . . . ?
N9 C56 V2 Cl3 83.6(7) . . . . ?
N10 C56 V2 Cl4 99.0(10) . . . . ?
N9 C56 V2 Cl4 -78.2(7) . . . . ?
N8 C37 V2 O2 -2.6(10) . . . . ?
N7 C37 V2 O2 170.8(6) . . . . ?
N8 C37 V2 C56 -179.4(8) . . . . ?
N7 C37 V2 C56 -6.0(10) . . . . ?
N8 C37 V2 N6 -179.1(10) . . . . ?
N7 C37 V2 N6 -5.7(6) . . . . ?
N8 C37 V2 Cl3 95.6(9) . . . . ?
N7 C37 V2 Cl3 -91.0(7) . . . . ?
N8 C37 V2 Cl4 -98.3(9) . . . . ?
N7 C37 V2 Cl4 75.1(7) . . . . ?
C55 N6 V2 C56 2.1(7) . . . . ?
C36 N6 V2 C56 -176.6(7) . . . . ?
C55 N6 V2 C37 -177.7(7) . . . . ?
C36 N6 V2 C37 3.6(6) . . . . ?
C55 N6 V2 Cl3 -89.5(6) . . . . ?
C36 N6 V2 Cl3 91.8(6) . . . . ?
C55 N6 V2 Cl4 97.0(6) . . . . ?
C36 N6 V2 Cl4 -81.7(6) . . . . ?
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
1 0.000 0.500 0.500 255.7 35.4
2 0.134 0.438 0.919 20.9 2.5
3 0.500 1.000 0.000 255.6 35.4
4 0.365 0.938 0.581 20.8 2.5
5 0.634 0.062 0.419 20.9 2.5
6 0.865 0.562 0.081 20.8 2.5
