#------------------------------------------------------------------------------
#$Date: 2024-05-05 23:42:25 +0300 (Sun, 05 May 2024) $
#$Revision: 291709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571561.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_1571561
loop_
_publ_author_name
'Hasegawa, Kyoko'
'Muto, Masahiro'
'Hamada, Masanobu'
'Yamada, Yasunori'
'Tokii, Tadashi'
'Koikawa, Masayuki'
_publ_section_title
;
 Syntheses, Structures, and Electrochemical Properties of Metallacyclic
 Oxidovanadium(V) Complexes with Asymmetric Multidentate Linking Ligands.
;
_journal_issue                   8
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              1700
_journal_paper_doi               10.3390/molecules29081700
_journal_volume                  29
_journal_year                    2024
_chemical_formula_moiety         'C60 H33 N6 O15 V3, [+ solvents]'
_chemical_formula_sum            'C60 H33 N6 O15 V3'
_chemical_formula_weight         1230.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                102.99(3)
_cell_angle_beta                 98.16(3)
_cell_angle_gamma                108.59(3)
_cell_formula_units_Z            2
_cell_length_a                   12.465(5)
_cell_length_b                   16.244(6)
_cell_length_c                   18.285(8)
_cell_measurement_reflns_used    8270
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3327(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26785
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.419
_diffrn_reflns_theta_min         3.050
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   REQAB
_exptl_crystal_colour            'dull greenish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0074(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         14423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0568
_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)+(0.0919P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8693
_reflns_number_total             14423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Complex1.cif
_cod_data_source_block           (VO)3(L5-H)3
_cod_original_cell_volume        3327(2)
_cod_database_code               1571561
_shelx_shelxl_version_number     2016/6
_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_max   0.963
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C52(H52), C9(H9), C49(H49), C7(H7), C36(H36), C12(H12), C56(H56), C29(H29),
 C47(H47), C32(H32), C5(H5), C58(H58), C16(H16), C27(H27), C59(H59), C19(H19),
 C17(H17), C4(H4), C23(H23), C3(H3), C57(H57), C37(H37), C38(H38), C39(H39),
 C2(H2), C18(H18), C22(H22), C44(H44), C45(H45), C24(H24), C42(H42), C43(H43),
 C25(H25)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 252 electrons were 
found in a volume of 1107Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[C3H7NO], 0.5[H2O] per Asymmetric Unit 
which account for 250 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id (VO)3(L5-H)3
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.74415(5) 0.90235(3) 0.27417(3) 0.03836(15) Uani 1 1 d . . . . .
V3 V 0.27861(5) 0.67473(3) 0.51720(3) 0.04023(16) Uani 1 1 d . . . . .
V2 V 0.23462(5) 0.37503(4) 0.07681(3) 0.04131(16) Uani 1 1 d . . . . .
O3 O 0.62089(18) 0.48170(13) 0.07915(11) 0.0360(5) Uani 1 1 d . . . . .
O11 O 0.81970(18) 0.82559(13) 0.49337(10) 0.0349(5) Uani 1 1 d . . . . .
O10 O 0.44520(19) 0.71409(13) 0.55786(11) 0.0395(5) Uani 1 1 d . . . . .
O7 O 0.36038(19) 0.42417(13) 0.44594(11) 0.0385(5) Uani 1 1 d . . . . .
O1 O 0.6583(2) 0.95801(13) 0.33229(12) 0.0424(5) Uani 1 1 d . . . . .
O2 O 0.78145(19) 0.80016(13) 0.22239(11) 0.0391(5) Uani 1 1 d . . . . .
O4 O 0.2730(2) 0.29045(14) 0.01369(12) 0.0425(5) Uani 1 1 d . . . . .
O8 O 0.2578(2) 0.61389(14) 0.59063(13) 0.0447(5) Uani 1 1 d . . . . .
O12 O 0.8985(2) 0.96037(13) 0.32575(12) 0.0416(5) Uani 1 1 d . . . . .
O6 O 0.3129(2) 0.35512(14) 0.16713(12) 0.0423(5) Uani 1 1 d . . . . .
O9 O 0.1399(2) 0.61905(14) 0.43864(14) 0.0476(6) Uani 1 1 d . . . . .
O5 O 0.2046(2) 0.44217(15) 0.01165(12) 0.0461(5) Uani 1 1 d . . . . .
O13 O 0.7408(2) 0.95438(14) 0.20966(12) 0.0479(6) Uani 1 1 d . . . . .
O15 O 0.2491(2) 0.76181(14) 0.55514(14) 0.0488(6) Uani 1 1 d . . . . .
O14 O 0.1033(2) 0.31528(15) 0.07573(13) 0.0524(6) Uani 1 1 d . . . . .
N6 N 0.7434(2) 0.84194(15) 0.37983(13) 0.0331(5) Uani 1 1 d . . . . .
N5 N 0.3466(2) 0.73117(16) 0.43350(14) 0.0359(6) Uani 1 1 d . . . . .
N1 N 0.5776(2) 0.80154(16) 0.21938(13) 0.0368(6) Uani 1 1 d . . . . .
N2 N 0.4355(2) 0.46655(16) 0.08456(13) 0.0363(6) Uani 1 1 d . . . . .
N3 N 0.2353(2) 0.48320(16) 0.16617(14) 0.0401(6) Uani 1 1 d . . . . .
N4 N 0.3044(2) 0.54451(16) 0.45438(14) 0.0392(6) Uani 1 1 d . . . . .
C54 C 0.8370(3) 0.85388(19) 0.42815(16) 0.0344(6) Uani 1 1 d . . . . .
C52 C 0.6384(3) 0.76873(18) 0.53803(16) 0.0345(6) Uani 1 1 d . . . . .
H52 H 0.675081 0.765300 0.585905 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6221(3) 0.56709(19) 0.11417(16) 0.0359(7) Uani 1 1 d . . . . .
C53 C 0.5189(3) 0.74512(18) 0.51543(16) 0.0326(6) Uani 1 1 d . . . . .
C8 C 0.5806(3) 0.71508(19) 0.18356(15) 0.0345(6) Uani 1 1 d . . . . .
C51 C 0.7007(3) 0.79789(19) 0.48513(16) 0.0340(6) Uani 1 1 d . . . . .
C48 C 0.4676(3) 0.75474(19) 0.44410(17) 0.0352(6) Uani 1 1 d . . . . .
C50 C 0.6518(3) 0.80688(18) 0.41539(16) 0.0350(6) Uani 1 1 d . . . . .
C31 C 0.3339(3) 0.4314(2) 0.37149(17) 0.0378(7) Uani 1 1 d . . . . .
C55 C 0.9577(3) 0.89600(19) 0.42448(17) 0.0359(7) Uani 1 1 d . . . . .
C13 C 0.6966(3) 0.72078(19) 0.18425(16) 0.0370(7) Uani 1 1 d . . . . .
C9 C 0.4840(3) 0.63495(19) 0.15127(16) 0.0369(7) Uani 1 1 d . . . . .
H9 H 0.407186 0.632618 0.152561 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5052(3) 0.4249(2) 0.06391(16) 0.0364(7) Uani 1 1 d . . . . .
C35 C 0.3485(3) 0.5004(2) 0.57277(17) 0.0400(7) Uani 1 1 d . . . . .
C40 C 0.3075(3) 0.5611(2) 0.61843(19) 0.0431(8) Uani 1 1 d . . . . .
C49 C 0.5331(3) 0.78445(18) 0.39264(16) 0.0353(6) Uani 1 1 d . . . . .
H49 H 0.497991 0.788936 0.344794 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2988(3) 0.50541(19) 0.37634(18) 0.0363(7) Uani 1 1 d . . . . .
C6 C 0.4699(3) 0.90193(19) 0.24490(16) 0.0377(7) Uani 1 1 d . . . . .
C7 C 0.4816(3) 0.8188(2) 0.20712(16) 0.0377(7) Uani 1 1 d . . . . .
H7 H 0.415577 0.773183 0.170809 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3940(3) 0.4452(2) 0.60581(18) 0.0426(7) Uani 1 1 d . . . . .
H36 H 0.420207 0.403663 0.574904 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4806(3) 0.3293(2) 0.02807(16) 0.0387(7) Uani 1 1 d . . . . .
C10 C 0.5070(3) 0.55810(19) 0.11683(15) 0.0360(6) Uani 1 1 d . . . . .
C12 C 0.7182(3) 0.6451(2) 0.14546(16) 0.0382(7) Uani 1 1 d . . . . .
H12 H 0.794174 0.647592 0.141109 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2681(3) 0.47366(19) 0.24046(17) 0.0366(7) Uani 1 1 d . . . . .
C56 C 1.0499(3) 0.8910(2) 0.47530(18) 0.0418(7) Uani 1 1 d . . . . .
H56 H 1.033013 0.857594 0.511383 0.050 Uiso 1 1 calc R U . . .
C60 C 0.9824(3) 0.94782(19) 0.37222(17) 0.0370(7) Uani 1 1 d . . . . .
C29 C 0.2637(3) 0.5272(2) 0.31011(17) 0.0392(7) Uani 1 1 d . . . . .
H29 H 0.237867 0.576556 0.312241 0.047 Uiso 1 1 calc R U . . .
C1 C 0.5588(3) 0.9682(2) 0.30703(17) 0.0402(7) Uani 1 1 d . . . . .
C33 C 0.3092(3) 0.3996(2) 0.23711(17) 0.0382(7) Uani 1 1 d . . . . .
C47 C 0.2857(3) 0.7535(2) 0.38167(18) 0.0424(7) Uani 1 1 d . . . . .
H47 H 0.327436 0.791875 0.354836 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3385(3) 0.49399(18) 0.49202(17) 0.0360(7) Uani 1 1 d . . . . .
C20 C 0.3643(3) 0.2665(2) 0.00354(16) 0.0416(7) Uani 1 1 d . . . . .
C32 C 0.3425(3) 0.3767(2) 0.30411(17) 0.0410(7) Uani 1 1 d . . . . .
H32 H 0.368790 0.327729 0.303386 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3640(3) 0.9141(2) 0.22278(18) 0.0432(7) Uani 1 1 d . . . . .
H5 H 0.304372 0.868813 0.181677 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1685(3) 0.5117(2) 0.0148(2) 0.0471(8) Uani 1 1 d . . . . .
C58 C 1.1871(3) 0.9820(2) 0.4200(2) 0.0483(9) Uani 1 1 d . . . . .
H58 H 1.265379 1.010100 0.417327 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5718(3) 0.2986(2) 0.01708(17) 0.0449(8) Uani 1 1 d . . . . .
H16 H 0.649827 0.340365 0.034089 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1990(3) 0.5484(2) 0.1573(2) 0.0461(8) Uani 1 1 d . . . . .
H27 H 0.193579 0.587532 0.202684 0.055 Uiso 1 1 calc R U . . .
C59 C 1.0990(3) 0.9900(2) 0.3703(2) 0.0491(9) Uani 1 1 d . . . . .
H59 H 1.117346 1.024002 0.334778 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3451(3) 0.1748(2) -0.03313(18) 0.0464(8) Uani 1 1 d . . . . .
H19 H 0.267793 0.131702 -0.050875 0.056 Uiso 1 1 calc R U . . .
C46 C 0.1619(3) 0.7247(2) 0.36267(19) 0.0440(8) Uani 1 1 d . . . . .
C41 C 0.0927(3) 0.6580(2) 0.3921(2) 0.0516(9) Uani 1 1 d . . . . .
C17 C 0.5496(3) 0.2076(2) -0.01839(19) 0.0490(9) Uani 1 1 d . . . . .
H17 H 0.611915 0.187275 -0.025362 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3455(3) 0.9905(2) 0.25974(19) 0.0484(8) Uani 1 1 d . . . . .
H4 H 0.274082 0.998315 0.244542 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1037(3) 0.6081(2) -0.0499(2) 0.0592(10) Uani 1 1 d . . . . .
H23 H 0.080687 0.621219 -0.096418 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1668(3) 0.5664(2) 0.0861(2) 0.0470(8) Uani 1 1 d . . . . .
C3 C 0.4345(3) 1.0565(2) 0.3203(2) 0.0526(9) Uani 1 1 d . . . . .
H3 H 0.422773 1.109832 0.345248 0.063 Uiso 1 1 calc R U . . .
C57 C 1.1647(3) 0.9339(2) 0.4738(2) 0.0473(8) Uani 1 1 d . . . . .
H57 H 1.226546 0.930607 0.508555 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4011(3) 0.4506(2) 0.6833(2) 0.0531(9) Uani 1 1 d . . . . .
H37 H 0.431874 0.412882 0.705472 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3629(4) 0.5116(2) 0.7282(2) 0.0575(10) Uani 1 1 d . . . . .
H38 H 0.370017 0.516673 0.781561 0.069 Uiso 1 1 calc R U . . .
C39 C 0.3146(3) 0.5653(2) 0.6966(2) 0.0524(9) Uani 1 1 d . . . . .
H39 H 0.286267 0.604993 0.727827 0.063 Uiso 1 1 calc R U . . .
C2 C 0.5392(3) 1.0468(2) 0.34511(19) 0.0477(8) Uani 1 1 d . . . . .
H2 H 0.597021 1.092193 0.387095 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4360(4) 0.1475(2) -0.04331(19) 0.0537(9) Uani 1 1 d . . . . .
H18 H 0.420793 0.085559 -0.068147 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1338(3) 0.5321(3) -0.0532(2) 0.0541(9) Uani 1 1 d . . . . .
H22 H 0.130855 0.493899 -0.101686 0.065 Uiso 1 1 calc R U . . .
C44 C -0.0105(3) 0.7322(2) 0.2876(2) 0.0578(10) Uani 1 1 d . . . . .
H44 H -0.045317 0.757082 0.252864 0.069 Uiso 1 1 calc R U . . .
C45 C 0.1081(3) 0.7592(2) 0.3102(2) 0.0498(8) Uani 1 1 d . . . . .
H45 H 0.155595 0.802671 0.289715 0.060 Uiso 1 1 calc R U . . .
C24 C 0.1069(3) 0.6652(3) 0.0205(2) 0.0639(11) Uani 1 1 d . . . . .
H24 H 0.088236 0.717876 0.022172 0.077 Uiso 1 1 calc R U . . .
C42 C -0.0294(3) 0.6286(3) 0.3673(2) 0.0602(10) Uani 1 1 d . . . . .
H42 H -0.078653 0.582700 0.384641 0.072 Uiso 1 1 calc R U . . .
C43 C -0.0772(4) 0.6682(3) 0.3167(2) 0.0670(11) Uani 1 1 d . . . . .
H43 H -0.159441 0.649742 0.301968 0.080 Uiso 1 1 calc R U . . .
C25 C 0.1372(3) 0.6444(2) 0.0873(2) 0.0597(10) Uani 1 1 d . . . . .
H25 H 0.138444 0.682842 0.135305 0.072 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'
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
O1 V1 O2 154.53(9) . . ?
O1 V1 N6 77.32(9) . . ?
O1 V1 N1 83.27(10) . . ?
O2 V1 N6 85.99(9) . . ?
O2 V1 N1 77.24(10) . . ?
O12 V1 O1 106.60(10) . . ?
O12 V1 O2 88.97(10) . . ?
O12 V1 N6 79.98(9) . . ?
O12 V1 N1 162.90(10) . . ?
O13 V1 O1 95.29(11) . . ?
O13 V1 O2 101.89(10) . . ?
O13 V1 O12 99.81(12) . . ?
O13 V1 N6 172.12(10) . . ?
O13 V1 N1 92.97(11) . . ?
N1 V1 N6 88.91(9) . . ?
O10 V3 N5 77.88(10) . . ?
O10 V3 N4 82.06(10) . . ?
O8 V3 O10 87.77(10) . . ?
O8 V3 O9 106.28(11) . . ?
O8 V3 N5 162.18(11) . . ?
O8 V3 N4 80.91(10) . . ?
O9 V3 O10 154.56(9) . . ?
O9 V3 N5 83.70(10) . . ?
O9 V3 N4 79.46(10) . . ?
O15 V3 O10 103.09(11) . . ?
O15 V3 O8 100.68(11) . . ?
O15 V3 O9 95.16(12) . . ?
O15 V3 N5 92.91(11) . . ?
O15 V3 N4 174.62(12) . . ?
N5 V3 N4 86.63(9) . . ?
O4 V2 O6 90.71(10) . . ?
O4 V2 O5 101.89(10) . . ?
O4 V2 N2 81.01(10) . . ?
O4 V2 N3 164.98(11) . . ?
O6 V2 N2 79.71(10) . . ?
O6 V2 N3 78.29(10) . . ?
O5 V2 O6 156.00(10) . . ?
O5 V2 N2 82.17(10) . . ?
O5 V2 N3 85.17(10) . . ?
O14 V2 O4 100.24(12) . . ?
O14 V2 O6 98.05(12) . . ?
O14 V2 O5 99.66(12) . . ?
O14 V2 N2 177.48(10) . . ?
O14 V2 N3 91.50(12) . . ?
N3 V2 N2 86.92(10) . . ?
C11 O3 C14 104.6(2) . . ?
C51 O11 C54 103.6(2) . . ?
C53 O10 V3 119.86(19) . . ?
C34 O7 C31 104.5(2) . . ?
C1 O1 V1 128.32(19) . . ?
C13 O2 V1 120.3(2) . . ?
C20 O4 V2 141.0(2) . . ?
C40 O8 V3 135.4(2) . . ?
C60 O12 V1 140.58(19) . . ?
C33 O6 V2 119.15(19) . . ?
C41 O9 V3 127.5(2) . . ?
C21 O5 V2 137.6(2) . . ?
C54 N6 V1 123.19(19) . . ?
C54 N6 C50 104.7(2) . . ?
C50 N6 V1 130.5(2) . . ?
C48 N5 V3 113.7(2) . . ?
C47 N5 V3 123.7(2) . . ?
C47 N5 C48 122.1(3) . . ?
C8 N1 V1 113.9(2) . . ?
C7 N1 V1 123.9(2) . . ?
C7 N1 C8 121.2(3) . . ?
C14 N2 V2 118.3(2) . . ?
C14 N2 C10 105.3(3) . . ?
C10 N2 V2 135.7(2) . . ?
C28 N3 V2 112.50(19) . . ?
C27 N3 V2 126.0(2) . . ?
C27 N3 C28 121.2(3) . . ?
C30 N4 V3 132.3(2) . . ?
C34 N4 V3 122.0(2) . . ?
C34 N4 C30 105.6(2) . . ?
O11 C54 C55 116.3(3) . . ?
N6 C54 O11 115.3(3) . . ?
N6 C54 C55 128.4(3) . . ?
C53 C52 H52 122.5 . . ?
C53 C52 C51 114.9(3) . . ?
C51 C52 H52 122.5 . . ?
O3 C11 C10 107.3(3) . . ?
C12 C11 O3 126.7(3) . . ?
C12 C11 C10 125.9(3) . . ?
O10 C53 C52 123.4(3) . . ?
O10 C53 C48 115.9(3) . . ?
C52 C53 C48 120.7(3) . . ?
C13 C8 N1 110.7(3) . . ?
C9 C8 N1 125.7(3) . . ?
C9 C8 C13 123.6(3) . . ?
O11 C51 C52 126.7(3) . . ?
O11 C51 C50 108.4(2) . . ?
C50 C51 C52 124.8(3) . . ?
N5 C48 C53 111.9(3) . . ?
C49 C48 N5 125.5(3) . . ?
C49 C48 C53 122.6(3) . . ?
C51 C50 N6 107.9(3) . . ?
C49 C50 N6 131.3(3) . . ?
C49 C50 C51 120.8(3) . . ?
C30 C31 O7 107.8(3) . . ?
C32 C31 O7 126.9(3) . . ?
C32 C31 C30 125.3(3) . . ?
C56 C55 C54 121.3(3) . . ?
C56 C55 C60 119.5(3) . . ?
C60 C55 C54 119.0(3) . . ?
O2 C13 C8 117.3(3) . . ?
O2 C13 C12 122.8(3) . . ?
C12 C13 C8 119.9(3) . . ?
C8 C9 H9 122.0 . . ?
C8 C9 C10 116.0(3) . . ?
C10 C9 H9 122.0 . . ?
O3 C14 C15 115.6(3) . . ?
N2 C14 O3 114.1(2) . . ?
N2 C14 C15 130.3(3) . . ?
C40 C35 C34 119.2(3) . . ?
C36 C35 C40 119.7(3) . . ?
C36 C35 C34 121.1(3) . . ?
O8 C40 C35 123.7(3) . . ?
O8 C40 C39 117.3(3) . . ?
C39 C40 C35 119.0(3) . . ?
C48 C49 H49 121.9 . . ?
C50 C49 C48 116.1(3) . . ?
C50 C49 H49 121.9 . . ?
C31 C30 N4 108.1(3) . . ?
C29 C30 N4 131.5(3) . . ?
C29 C30 C31 120.3(3) . . ?
C1 C6 C7 121.2(3) . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 C1 120.0(3) . . ?
N1 C7 C6 124.4(3) . . ?
N1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C20 C15 C14 120.4(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 C20 119.4(3) . . ?
N2 C10 C11 108.6(3) . . ?
N2 C10 C9 132.3(3) . . ?
C9 C10 C11 119.0(3) . . ?
C11 C12 C13 115.3(3) . . ?
C11 C12 H12 122.3 . . ?
C13 C12 H12 122.3 . . ?
N3 C28 C33 111.9(3) . . ?
C29 C28 N3 126.4(3) . . ?
C29 C28 C33 121.6(3) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.4(3) . . ?
C57 C56 H56 119.3 . . ?
O12 C60 C55 122.4(3) . . ?
O12 C60 C59 118.9(3) . . ?
C59 C60 C55 118.7(3) . . ?
C30 C29 C28 117.1(3) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
O1 C1 C6 122.4(3) . . ?
O1 C1 C2 119.1(3) . . ?
C6 C1 C2 118.5(3) . . ?
O6 C33 C28 116.0(3) . . ?
O6 C33 C32 122.9(3) . . ?
C32 C33 C28 121.1(3) . . ?
N5 C47 H47 117.5 . . ?
N5 C47 C46 125.1(3) . . ?
C46 C47 H47 117.5 . . ?
O7 C34 C35 118.1(3) . . ?
N4 C34 O7 114.0(3) . . ?
N4 C34 C35 127.8(3) . . ?
O4 C20 C15 122.8(3) . . ?
O4 C20 C19 119.1(3) . . ?
C19 C20 C15 118.1(3) . . ?
C31 C32 C33 114.5(3) . . ?
C31 C32 H32 122.8 . . ?
C33 C32 H32 122.8 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
O5 C21 C26 120.7(3) . . ?
O5 C21 C22 120.0(3) . . ?
C22 C21 C26 119.3(3) . . ?
C59 C58 H58 119.0 . . ?
C59 C58 C57 122.1(3) . . ?
C57 C58 H58 119.0 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
N3 C27 H27 116.9 . . ?
N3 C27 C26 126.3(3) . . ?
C26 C27 H27 116.9 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 120.0 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C41 C46 C47 120.9(3) . . ?
C45 C46 C47 119.2(3) . . ?
C45 C46 C41 119.8(3) . . ?
O9 C41 C46 122.0(3) . . ?
O9 C41 C42 120.0(4) . . ?
C42 C41 C46 118.0(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C3 C4 H4 120.8 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C21 C26 C27 122.1(3) . . ?
C21 C26 C25 118.7(3) . . ?
C27 C26 C25 119.1(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 H3 118.8 . . ?
C56 C57 C58 118.2(3) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 H57 120.9 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.3 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C45 C44 H44 121.1 . . ?
C45 C44 C43 117.9(4) . . ?
C43 C44 H44 121.1 . . ?
C46 C45 H45 118.9 . . ?
C44 C45 C46 122.2(4) . . ?
C44 C45 H45 118.9 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.1(4) . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 123.0(4) . . ?
C44 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.3 . . ?
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
V1 O1 1.897(2) . ?
V1 O2 1.944(2) . ?
V1 O12 1.847(3) . ?
V1 O13 1.601(2) . ?
V1 N6 2.355(3) . ?
V1 N1 2.121(3) . ?
V3 O10 1.943(2) . ?
V3 O8 1.838(2) . ?
V3 O9 1.893(3) . ?
V3 O15 1.606(2) . ?
V3 N5 2.099(3) . ?
V3 N4 2.312(3) . ?
V2 O4 1.820(2) . ?
V2 O6 1.941(2) . ?
V2 O5 1.862(2) . ?
V2 O14 1.609(3) . ?
V2 N2 2.436(3) . ?
V2 N3 2.110(3) . ?
O3 C11 1.385(3) . ?
O3 C14 1.390(4) . ?
O11 C54 1.391(3) . ?
O11 C51 1.380(4) . ?
O10 C53 1.336(3) . ?
O7 C31 1.395(4) . ?
O7 C34 1.380(3) . ?
O1 C1 1.335(4) . ?
O2 C13 1.336(4) . ?
O4 C20 1.338(4) . ?
O8 C40 1.350(4) . ?
O12 C60 1.349(4) . ?
O6 C33 1.336(3) . ?
O9 C41 1.344(4) . ?
O5 C21 1.336(4) . ?
N6 C54 1.290(4) . ?
N6 C50 1.420(4) . ?
N5 C48 1.406(4) . ?
N5 C47 1.316(4) . ?
N1 C8 1.424(3) . ?
N1 C7 1.314(4) . ?
N2 C14 1.307(4) . ?
N2 C10 1.402(4) . ?
N3 C28 1.419(4) . ?
N3 C27 1.309(4) . ?
N4 C30 1.407(4) . ?
N4 C34 1.312(4) . ?
C54 C55 1.459(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(4) . ?
C52 C51 1.395(4) . ?
C11 C10 1.404(4) . ?
C11 C12 1.371(4) . ?
C53 C48 1.433(4) . ?
C8 C13 1.418(4) . ?
C8 C9 1.395(4) . ?
C51 C50 1.393(4) . ?
C48 C49 1.399(4) . ?
C50 C49 1.381(4) . ?
C31 C30 1.393(4) . ?
C31 C32 1.388(4) . ?
C55 C56 1.407(5) . ?
C55 C60 1.413(4) . ?
C13 C12 1.400(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(4) . ?
C14 C15 1.454(4) . ?
C35 C40 1.416(4) . ?
C35 C36 1.400(5) . ?
C35 C34 1.441(4) . ?
C40 C39 1.404(5) . ?
C49 H49 0.9500 . ?
C30 C29 1.387(4) . ?
C6 C7 1.434(4) . ?
C6 C1 1.417(4) . ?
C6 C5 1.414(5) . ?
C7 H7 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.389(4) . ?
C15 C20 1.417(5) . ?
C15 C16 1.401(5) . ?
C12 H12 0.9500 . ?
C28 C29 1.390(4) . ?
C28 C33 1.442(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(4) . ?
C60 C59 1.405(4) . ?
C29 H29 0.9500 . ?
C1 C2 1.423(4) . ?
C33 C32 1.404(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.427(5) . ?
C20 C19 1.416(4) . ?
C32 H32 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.378(4) . ?
C21 C26 1.410(5) . ?
C21 C22 1.402(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(5) . ?
C58 C57 1.393(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.428(5) . ?
C59 H59 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.364(5) . ?
C46 C41 1.417(5) . ?
C46 C45 1.409(5) . ?
C41 C42 1.412(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.401(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(5) . ?
C23 C24 1.395(5) . ?
C26 C25 1.426(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.389(5) . ?
C57 H57 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.389(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9500 . ?
C2 H2 0.9500 . ?
C18 H18 0.9500 . ?
C22 H22 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.372(5) . ?
C44 C43 1.370(6) . ?
C45 H45 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.374(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.409(6) . ?
C43 H43 0.9500 . ?
C25 H25 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O1 C1 C6 35.4(4) . . . . ?
V1 O1 C1 C2 -146.6(2) . . . . ?
V1 O2 C13 C8 0.0(3) . . . . ?
V1 O2 C13 C12 179.5(2) . . . . ?
V1 O12 C60 C55 -30.9(4) . . . . ?
V1 O12 C60 C59 151.1(2) . . . . ?
V1 N6 C54 O11 170.44(16) . . . . ?
V1 N6 C54 C55 -7.1(4) . . . . ?
V1 N6 C50 C51 -167.38(18) . . . . ?
V1 N6 C50 C49 11.5(4) . . . . ?
V1 N1 C8 C13 -8.1(3) . . . . ?
V1 N1 C8 C9 172.4(2) . . . . ?
V1 N1 C7 C6 -16.4(4) . . . . ?
V3 O10 C53 C52 -175.5(2) . . . . ?
V3 O10 C53 C48 5.6(3) . . . . ?
V3 O8 C40 C35 -35.2(5) . . . . ?
V3 O8 C40 C39 147.1(3) . . . . ?
V3 O9 C41 C46 37.5(4) . . . . ?
V3 O9 C41 C42 -146.5(3) . . . . ?
V3 N5 C48 C53 -7.3(3) . . . . ?
V3 N5 C48 C49 172.9(2) . . . . ?
V3 N5 C47 C46 -15.3(4) . . . . ?
V3 N4 C30 C31 173.8(2) . . . . ?
V3 N4 C30 C29 -7.8(5) . . . . ?
V3 N4 C34 O7 -173.90(17) . . . . ?
V3 N4 C34 C35 9.9(4) . . . . ?
V2 O4 C20 C15 -26.6(5) . . . . ?
V2 O4 C20 C19 153.3(2) . . . . ?
V2 O6 C33 C28 -12.8(4) . . . . ?
V2 O6 C33 C32 166.9(2) . . . . ?
V2 O5 C21 C26 14.3(5) . . . . ?
V2 O5 C21 C22 -167.0(3) . . . . ?
V2 N2 C14 O3 -172.50(16) . . . . ?
V2 N2 C14 C15 7.3(4) . . . . ?
V2 N2 C10 C11 169.52(19) . . . . ?
V2 N2 C10 C9 -7.7(5) . . . . ?
V2 N3 C28 C29 -171.8(2) . . . . ?
V2 N3 C28 C33 8.5(3) . . . . ?
V2 N3 C27 C26 -9.1(5) . . . . ?
O3 C11 C10 N2 1.1(3) . . . . ?
O3 C11 C10 C9 178.7(2) . . . . ?
O3 C11 C12 C13 -173.9(3) . . . . ?
O3 C14 C15 C20 -174.2(2) . . . . ?
O3 C14 C15 C16 5.4(4) . . . . ?
O11 C54 C55 C56 12.8(4) . . . . ?
O11 C54 C55 C60 -162.9(2) . . . . ?
O11 C51 C50 N6 -0.5(3) . . . . ?
O11 C51 C50 C49 -179.5(2) . . . . ?
O10 V3 O8 C40 -43.3(3) . . . . ?
O10 V3 O9 C41 -89.0(3) . . . . ?
O10 C53 C48 N5 1.6(3) . . . . ?
O10 C53 C48 C49 -178.5(2) . . . . ?
O7 C31 C30 N4 0.4(3) . . . . ?
O7 C31 C30 C29 -178.2(3) . . . . ?
O7 C31 C32 C33 179.7(3) . . . . ?
O1 V1 O12 C60 103.3(3) . . . . ?
O1 C1 C2 C3 -178.3(3) . . . . ?
O2 V1 O1 C1 -84.4(3) . . . . ?
O2 V1 O12 C60 -56.2(3) . . . . ?
O2 C13 C12 C11 175.3(3) . . . . ?
O4 V2 O5 C21 177.0(3) . . . . ?
O4 C20 C19 C18 -178.8(3) . . . . ?
O8 V3 O9 C41 149.7(3) . . . . ?
O8 C40 C39 C38 178.9(3) . . . . ?
O12 V1 O1 C1 150.0(2) . . . . ?
O12 C60 C59 C58 176.8(3) . . . . ?
O6 V2 O4 C20 -48.5(3) . . . . ?
O6 V2 O5 C21 -62.7(5) . . . . ?
O6 C33 C32 C31 179.3(3) . . . . ?
O9 V3 O8 C40 115.1(3) . . . . ?
O9 C41 C42 C43 -178.0(3) . . . . ?
O5 V2 O4 C20 110.9(3) . . . . ?
O5 C21 C26 C27 -2.4(5) . . . . ?
O5 C21 C26 C25 174.7(3) . . . . ?
O5 C21 C22 C23 -175.6(3) . . . . ?
O13 V1 O1 C1 48.1(2) . . . . ?
O13 V1 O12 C60 -158.1(3) . . . . ?
O15 V3 O8 C40 -146.2(3) . . . . ?
O15 V3 O9 C41 47.0(3) . . . . ?
O14 V2 O4 C20 -146.9(3) . . . . ?
O14 V2 O5 C21 74.3(3) . . . . ?
N6 V1 O1 C1 -134.7(2) . . . . ?
N6 V1 O12 C60 29.9(3) . . . . ?
N6 C54 C55 C56 -169.7(3) . . . . ?
N6 C54 C55 C60 14.6(4) . . . . ?
N6 C50 C49 C48 -177.4(3) . . . . ?
N5 V3 O8 C40 -7.2(5) . . . . ?
N5 V3 O9 C41 -45.4(3) . . . . ?
N5 C48 C49 C50 178.0(3) . . . . ?
N5 C47 C46 C41 -8.7(5) . . . . ?
N5 C47 C46 C45 175.2(3) . . . . ?
N1 V1 O1 C1 -44.3(2) . . . . ?
N1 V1 O12 C60 -20.3(5) . . . . ?
N1 C8 C13 O2 5.6(4) . . . . ?
N1 C8 C13 C12 -174.0(2) . . . . ?
N1 C8 C9 C10 178.0(3) . . . . ?
N2 V2 O4 C20 30.9(3) . . . . ?
N2 V2 O5 C21 -103.9(3) . . . . ?
N2 C14 C15 C20 6.0(5) . . . . ?
N2 C14 C15 C16 -174.4(3) . . . . ?
N3 V2 O4 C20 -6.0(6) . . . . ?
N3 V2 O5 C21 -16.4(3) . . . . ?
N3 C28 C29 C30 179.2(3) . . . . ?
N3 C28 C33 O6 1.8(4) . . . . ?
N3 C28 C33 C32 -177.9(3) . . . . ?
N3 C27 C26 C21 1.6(6) . . . . ?
N3 C27 C26 C25 -175.4(3) . . . . ?
N4 V3 O8 C40 39.0(3) . . . . ?
N4 V3 O9 C41 -133.1(3) . . . . ?
N4 C30 C29 C28 -179.7(3) . . . . ?
C54 O11 C51 C52 -175.5(3) . . . . ?
C54 O11 C51 C50 2.3(3) . . . . ?
C54 N6 C50 C51 -1.7(3) . . . . ?
C54 N6 C50 C49 177.1(3) . . . . ?
C54 C55 C56 C57 -177.5(3) . . . . ?
C54 C55 C60 O12 0.4(4) . . . . ?
C54 C55 C60 C59 178.5(3) . . . . ?
C52 C53 C48 N5 -177.3(2) . . . . ?
C52 C53 C48 C49 2.6(4) . . . . ?
C52 C51 C50 N6 177.4(3) . . . . ?
C52 C51 C50 C49 -1.6(4) . . . . ?
C11 O3 C14 N2 1.2(3) . . . . ?
C11 O3 C14 C15 -178.7(2) . . . . ?
C53 C52 C51 O11 179.6(2) . . . . ?
C53 C52 C51 C50 2.1(4) . . . . ?
C53 C48 C49 C50 -1.9(4) . . . . ?
C8 N1 C7 C6 175.7(2) . . . . ?
C8 C13 C12 C11 -5.1(4) . . . . ?
C8 C9 C10 N2 174.4(3) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
C51 O11 C54 N6 -3.8(3) . . . . ?
C51 O11 C54 C55 174.1(2) . . . . ?
C51 C52 C53 O10 178.7(2) . . . . ?
C51 C52 C53 C48 -2.5(4) . . . . ?
C51 C50 C49 C48 1.3(4) . . . . ?
C48 N5 C47 C46 173.7(3) . . . . ?
C50 N6 C54 O11 3.4(3) . . . . ?
C50 N6 C54 C55 -174.1(3) . . . . ?
C31 O7 C34 N4 -1.6(3) . . . . ?
C31 O7 C34 C35 174.9(3) . . . . ?
C31 C30 C29 C28 -1.4(4) . . . . ?
C55 C56 C57 C58 -0.5(4) . . . . ?
C55 C60 C59 C58 -1.3(4) . . . . ?
C13 C8 C9 C10 -1.4(4) . . . . ?
C9 C8 C13 O2 -174.9(3) . . . . ?
C9 C8 C13 C12 5.5(4) . . . . ?
C14 O3 C11 C10 -1.3(3) . . . . ?
C14 O3 C11 C12 174.5(3) . . . . ?
C14 N2 C10 C11 -0.4(3) . . . . ?
C14 N2 C10 C9 -177.5(3) . . . . ?
C14 C15 C20 O4 -2.0(4) . . . . ?
C14 C15 C20 C19 178.1(3) . . . . ?
C14 C15 C16 C17 -178.8(3) . . . . ?
C35 C40 C39 C38 1.0(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C40 C35 C36 C37 -1.1(5) . . . . ?
C40 C35 C34 O7 -169.2(3) . . . . ?
C40 C35 C34 N4 6.9(5) . . . . ?
C30 N4 C34 O7 1.9(3) . . . . ?
C30 N4 C34 C35 -174.3(3) . . . . ?
C30 C31 C32 C33 -1.7(5) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
C7 N1 C8 C13 160.9(3) . . . . ?
C7 N1 C8 C9 -18.6(4) . . . . ?
C7 C6 C1 O1 1.7(4) . . . . ?
C7 C6 C1 C2 -176.3(3) . . . . ?
C7 C6 C5 C4 176.6(3) . . . . ?
C36 C35 C40 O8 -177.0(3) . . . . ?
C36 C35 C40 C39 0.7(5) . . . . ?
C36 C35 C34 O7 8.4(4) . . . . ?
C36 C35 C34 N4 -175.6(3) . . . . ?
C36 C37 C38 C39 1.9(6) . . . . ?
C15 C20 C19 C18 1.1(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C10 N2 C14 O3 -0.5(3) . . . . ?
C10 N2 C14 C15 179.3(3) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C12 C11 C10 N2 -174.8(3) . . . . ?
C12 C11 C10 C9 2.8(5) . . . . ?
C28 N3 C27 C26 178.2(3) . . . . ?
C28 C33 C32 C31 -0.9(5) . . . . ?
C56 C55 C60 O12 -175.4(3) . . . . ?
C56 C55 C60 C59 2.7(4) . . . . ?
C60 C55 C56 C57 -1.8(4) . . . . ?
C29 C28 C33 O6 -177.9(3) . . . . ?
C29 C28 C33 C32 2.4(5) . . . . ?
C1 C6 C7 N1 -8.6(4) . . . . ?
C1 C6 C5 C4 1.1(4) . . . . ?
C33 C28 C29 C30 -1.1(4) . . . . ?
C47 N5 C48 C53 164.6(3) . . . . ?
C47 N5 C48 C49 -15.3(4) . . . . ?
C47 C46 C41 O9 -0.1(5) . . . . ?
C47 C46 C41 C42 -176.3(3) . . . . ?
C47 C46 C45 C44 177.9(3) . . . . ?
C34 O7 C31 C30 0.6(3) . . . . ?
C34 O7 C31 C32 179.5(3) . . . . ?
C34 N4 C30 C31 -1.4(3) . . . . ?
C34 N4 C30 C29 177.0(3) . . . . ?
C34 C35 C40 O8 0.6(5) . . . . ?
C34 C35 C40 C39 178.3(3) . . . . ?
C34 C35 C36 C37 -178.7(3) . . . . ?
C20 C15 C16 C17 0.8(5) . . . . ?
C20 C19 C18 C17 0.1(5) . . . . ?
C32 C31 C30 N4 -178.4(3) . . . . ?
C32 C31 C30 C29 3.0(5) . . . . ?
C5 C6 C7 N1 176.0(3) . . . . ?
C5 C6 C1 O1 177.0(3) . . . . ?
C5 C6 C1 C2 -0.9(4) . . . . ?
C5 C4 C3 C2 -1.2(5) . . . . ?
C21 C26 C25 C24 2.2(6) . . . . ?
C16 C15 C20 O4 178.4(3) . . . . ?
C16 C15 C20 C19 -1.5(4) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C27 N3 C28 C29 1.8(5) . . . . ?
C27 N3 C28 C33 -177.9(3) . . . . ?
C27 C26 C25 C24 179.3(4) . . . . ?
C59 C58 C57 C56 1.9(5) . . . . ?
C46 C41 C42 C43 -1.8(5) . . . . ?
C41 C46 C45 C44 1.8(5) . . . . ?
C41 C42 C43 C44 2.5(6) . . . . ?
C4 C3 C2 C1 1.4(5) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C26 C21 C22 C23 3.2(6) . . . . ?
C57 C58 C59 C60 -1.0(5) . . . . ?
C37 C38 C39 C40 -2.4(6) . . . . ?
C22 C21 C26 C27 178.9(3) . . . . ?
C22 C21 C26 C25 -4.1(5) . . . . ?
C22 C23 C24 C25 -1.8(6) . . . . ?
C45 C46 C41 O9 175.9(3) . . . . ?
C45 C46 C41 C42 -0.2(5) . . . . ?
C45 C44 C43 C42 -0.9(6) . . . . ?
C24 C23 C22 C21 -0.2(6) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.238 -0.667 -0.667 1066.9 244.1 '6 DMF'
2 0.500 1.000 0.500 40.4 7.9 '1 H2O'
