#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:29:11 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718153.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_7718153
loop_
_publ_author_name
'Topić, Edi'
'Sarjanović, Josipa'
'Musija, Danijela'
'Mandarić, Mirna'
'Cocut, Andrea'
'Hrenar, Tomica'
'Agustin, Dominique'
'Pisk, Jana'
'Vrdoljak, Višnja'
_publ_section_title
;
 Influence of ancillary ligands on the formation and functionality of
 oxovanadium(V) metallosupramolecular assemblies: advanced computational
 and catalytic analyses.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5532
_journal_page_last               5545
_journal_paper_doi               10.1039/d5dt00105f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'2(C14 H11 N3 O5 V), 2(C14 H12 N3 O5 V), 1[H2O], 1[C2H10O3]'
_chemical_formula_sum            'C29 H29 N6 O12 V2'
_chemical_formula_weight         755.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-02-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-13 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.513(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4904(9)
_cell_length_b                   30.9857(12)
_cell_length_c                   14.0729(10)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.3580
_cell_measurement_theta_min      4.3870
_cell_volume                     6441.6(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 102.00   1.00   10.00    --   28.50 179.00  30.00   68
  2  ω     19.00  90.00   1.00   10.00    --   28.50  57.00  30.00   71
  3  ω    -98.00  30.00   1.00   10.00    --  -31.31  19.00-150.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14553
_diffrn_reflns_point_group_measured_fraction_full 0.819
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         4.188
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.28(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         10650
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0469
_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)+(0.0265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.602
_reflns_Friedel_fraction_full    0.643
_reflns_Friedel_fraction_max     0.601
_reflns_number_gt                8208
_reflns_number_total             10650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00105f2.cif
_cod_data_source_block           exp_4571
_cod_depositor_comments
'Adding full bibliography for 7718146--7718153.cif.'
_cod_database_code               7718153
_shelx_shelxl_version_number     2019/3
_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   0.854
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.72(2)
 0.28(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H19-N19
 0.86 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 N42(H42), C44(H44), C17(H17), C40(H40), C74(H74), C51(H51), C6(H6), C52(H52),
 C21(H21), C57(H57), C20(H20), C84(H84), C75(H75), C29(H29), C53(H53), C18(H18),
  C83(H83), C78(H78), C41(H41), C76(H76), C43(H43), C62(H62), C10(H10),
 C86(H86), C87(H87), C63(H63), C12(H12), C66(H66), C65(H65), C36(H36), C11(H11),
  C34(H34), C35(H35)
4.b Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C56(H56A,H56B,H56C), C14(H14A,H14B,H14C), C38(H38A,H38B,
 H38C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 218 electrons were 
found in a volume of 928Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[H2O], 2[CH4O] per Asymmetric Unit 
which account for 224 electrons 
per unit cell.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_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
V47 V 0.60359(7) 0.08917(3) 0.88108(8) 0.0374(2) Uani 1 1 d . . . . .
V70 V 0.39307(6) 0.12099(3) 0.28182(8) 0.0378(2) Uani 1 1 d . . . . .
V24 V 0.60694(7) 0.61203(3) 0.88906(10) 0.0482(3) Uani 1 1 d . . . . .
V1 V 0.38932(7) 0.64279(3) 0.21298(9) 0.0498(3) Uani 1 1 d . . . . .
O48 O 0.6548(2) 0.03264(12) 0.9091(3) 0.0443(10) Uani 1 1 d . . . . .
O55 O 0.6593(3) -0.05187(12) 0.9036(3) 0.0477(11) Uani 1 1 d . . . . .
O2 O 0.3837(3) 0.58084(12) 0.1817(3) 0.0524(12) Uani 1 1 d . . . . .
O68 O 0.5245(2) 0.08084(13) 0.9309(3) 0.0449(10) Uani 1 1 d . . . . .
N58 N 0.7422(3) 0.10817(14) 0.9227(3) 0.0355(11) Uani 1 1 d . . . . .
O15 O 0.3412(3) 0.69897(12) 0.1786(3) 0.0476(11) Uani 1 1 d . . . . .
O25 O 0.6125(3) 0.54911(12) 0.8980(4) 0.0510(11) Uani 1 1 d . . . . .
O71 O 0.3418(2) 0.06371(12) 0.2654(3) 0.0450(11) Uani 1 1 d . . . . .
O67 O 0.6057(3) 0.15186(12) 0.9027(4) 0.0493(12) Uani 1 1 d . . . . .
N59 N 0.7593(3) 0.15272(14) 0.9339(4) 0.0396(12) Uani 1 1 d . . . . .
O88 O 0.3891(3) 0.18466(13) 0.2831(4) 0.0554(11) Uani 1 1 d . . . . .
O69 O 0.5605(3) 0.08749(13) 0.7593(3) 0.0531(11) Uani 1 1 d . . . . .
O89 O 0.3377(3) -0.02159(13) 0.2619(3) 0.0498(11) Uani 1 1 d . . . . .
N4 N 0.2297(3) 0.58126(15) 0.1546(4) 0.0430(12) Uani 1 1 d . . . . .
N28 N 0.7465(3) 0.59572(15) 0.9597(4) 0.0413(12) Uani 1 1 d . . . . .
N27 N 0.7653(3) 0.55145(15) 0.9681(4) 0.0439(13) Uani 1 1 d . . . . .
O92 O 0.4626(3) 0.11683(13) 0.2180(3) 0.0569(12) Uani 1 1 d . . . . .
O91 O 0.4478(3) 0.11583(13) 0.3989(3) 0.0588(12) Uani 1 1 d . . . . .
N79 N 0.2551(3) 0.13839(15) 0.2127(4) 0.0396(12) Uani 1 1 d . . . . .
O32 O 0.6470(3) 0.66615(13) 0.9518(4) 0.0588(13) Uani 1 1 d . . . . .
O37 O 0.6325(4) 0.74943(15) 0.9411(4) 0.0680(14) Uani 1 1 d . . . . .
N19 N 0.3097(4) 0.42518(15) 0.1818(4) 0.0483(13) Uani 1 1 d D . . . .
C50 C 0.8123(3) 0.03906(16) 0.9264(4) 0.0332(13) Uani 1 1 d . . . . .
O13 O 0.3500(3) 0.78223(14) 0.2118(4) 0.0697(15) Uani 1 1 d . . . . .
O23 O 0.4787(3) 0.64934(14) 0.1775(5) 0.0816(18) Uani 1 1 d . . . . .
N5 N 0.2491(3) 0.62586(15) 0.1670(4) 0.0403(12) Uani 1 1 d . . . . .
O45 O 0.5089(3) 0.61471(14) 0.9075(4) 0.0727(16) Uani 1 1 d . . . . .
N64 N 0.6807(4) 0.30902(17) 0.9219(4) 0.0522(14) Uani 1 1 d . . . . .
N42 N 0.6907(4) 0.39465(15) 0.9249(4) 0.0490(13) Uani 1 1 d . . . . .
H42 H 0.690120 0.366896 0.923945 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7342(3) 0.01475(17) 0.9148(4) 0.0306(12) Uani 1 1 d . . . . .
N80 N 0.2372(3) 0.18285(15) 0.2013(4) 0.0410(12) Uani 1 1 d . . . . .
N85 N 0.3125(4) 0.33943(16) 0.2116(4) 0.0503(14) Uani 1 1 d . . . . .
C16 C 0.3056(4) 0.51371(17) 0.1688(4) 0.0334(13) Uani 1 1 d . . . . .
C54 C 0.7398(4) -0.03022(18) 0.9126(4) 0.0357(13) Uani 1 1 d . . . . .
C44 C 0.6145(4) 0.46101(17) 0.8827(5) 0.0405(14) Uani 1 1 d . . . . .
H44 H 0.561287 0.475853 0.851850 0.049 Uiso 1 1 calc R U . . .
C72 C 0.2636(3) 0.04512(17) 0.2216(4) 0.0327(13) Uani 1 1 d . . . . .
C39 C 0.6924(4) 0.48340(17) 0.9298(5) 0.0377(14) Uani 1 1 d . . . . .
C3 C 0.3069(4) 0.56106(18) 0.1675(5) 0.0420(15) Uani 1 1 d . . . . .
C26 C 0.6916(4) 0.53146(17) 0.9326(5) 0.0373(14) Uani 1 1 d . . . . .
O22 O 0.4189(4) 0.64238(16) 0.3311(4) 0.0768(16) Uani 1 1 d . . . . .
C73 C 0.2591(4) -0.00056(18) 0.2194(4) 0.0375(14) Uani 1 1 d . . . . .
C17 C 0.3867(4) 0.49092(18) 0.1860(5) 0.0459(16) Uani 1 1 d . . . . .
H17 H 0.440432 0.505720 0.192907 0.055 Uiso 1 1 calc R U . . .
C40 C 0.7704(4) 0.46004(19) 0.9744(5) 0.0452(15) Uani 1 1 d . . . . .
H40 H 0.824295 0.474127 1.006727 0.054 Uiso 1 1 calc R U . . .
C74 C 0.1774(4) -0.02117(19) 0.1775(5) 0.0444(15) Uani 1 1 d . . . . .
H74 H 0.174629 -0.051146 0.178395 0.053 Uiso 1 1 calc R U . . .
O46 O 0.5952(4) 0.62133(15) 0.7724(4) 0.0822(16) Uani 1 1 d . . . . .
C51 C 0.8947(4) 0.01785(19) 0.9329(5) 0.0448(15) Uani 1 1 d . . . . .
H51 H 0.946839 0.033871 0.938841 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1787(4) 0.6498(2) 0.1591(4) 0.0435(16) Uani 1 1 d . . . . .
H6 H 0.122087 0.636822 0.144416 0.052 Uiso 1 1 calc R U . . .
C52 C 0.8978(4) -0.0266(2) 0.9306(5) 0.0508(17) Uani 1 1 d . . . . .
H52 H 0.952080 -0.040748 0.936281 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2285(4) 0.49020(19) 0.1572(5) 0.0458(16) Uani 1 1 d . . . . .
H21 H 0.173196 0.504316 0.144071 0.055 Uiso 1 1 calc R U . . .
C57 C 0.8121(4) 0.08470(17) 0.9316(4) 0.0392(14) Uani 1 1 d . . . . .
H57 H 0.867272 0.098739 0.942428 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2316(4) 0.4463(2) 0.1645(5) 0.0478(16) Uani 1 1 d . . . . .
H20 H 0.178500 0.430886 0.157362 0.057 Uiso 1 1 calc R U . . .
C84 C 0.2345(4) 0.3178(2) 0.1911(5) 0.0502(17) Uani 1 1 d . . . . .
H84 H 0.180494 0.333190 0.170568 0.060 Uiso 1 1 calc R U . . .
C75 C 0.0987(4) 0.0028(2) 0.1335(5) 0.0504(16) Uani 1 1 d . . . . .
H75 H 0.044386 -0.011190 0.102525 0.061 Uiso 1 1 calc R U . . .
C77 C 0.1843(3) 0.06838(17) 0.1802(4) 0.0351(13) Uani 1 1 d . . . . .
C82 C 0.3114(4) 0.25103(18) 0.2323(5) 0.0397(14) Uani 1 1 d . . . . .
C60 C 0.6818(4) 0.17176(18) 0.9199(4) 0.0370(13) Uani 1 1 d . . . . .
C29 C 0.8142(4) 0.62091(19) 0.9839(5) 0.0458(16) Uani 1 1 d . . . . .
H29 H 0.871879 0.608948 1.006035 0.055 Uiso 1 1 calc R U . . .
C53 C 0.8182(4) -0.05030(18) 0.9195(4) 0.0429(15) Uani 1 1 d . . . . .
H53 H 0.819806 -0.080269 0.916851 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8056(4) 0.66756(19) 0.9787(5) 0.0481(17) Uani 1 1 d . . . . .
C18 C 0.3871(4) 0.4472(2) 0.1927(5) 0.0524(17) Uani 1 1 d . . . . .
H18 H 0.441461 0.432331 0.205058 0.063 Uiso 1 1 calc R U . . .
C61 C 0.6807(4) 0.21983(18) 0.9222(4) 0.0369(14) Uani 1 1 d . . . . .
C81 C 0.3121(4) 0.20346(19) 0.2405(5) 0.0396(14) Uani 1 1 d . . . . .
C83 C 0.2311(4) 0.27389(19) 0.1992(5) 0.0443(16) Uani 1 1 d . . . . .
H83 H 0.175735 0.259618 0.182731 0.053 Uiso 1 1 calc R U . . .
C78 C 0.1835(4) 0.11394(19) 0.1786(5) 0.0421(15) Uani 1 1 d . . . . .
H78 H 0.128057 0.127577 0.151432 0.051 Uiso 1 1 calc R U . . .
C41 C 0.7669(4) 0.41561(19) 0.9700(5) 0.0479(16) Uani 1 1 d . . . . .
H41 H 0.819303 0.399870 0.999296 0.057 Uiso 1 1 calc R U . . .
C76 C 0.1023(4) 0.0467(2) 0.1365(5) 0.0476(17) Uani 1 1 d . . . . .
H76 H 0.049649 0.062584 0.109281 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2661(5) 0.71746(19) 0.1848(5) 0.0454(16) Uani 1 1 d . . . . .
C90 C 0.3357(4) -0.06785(18) 0.2549(5) 0.0535(18) Uani 1 1 d . . . . .
H90A H 0.313789 -0.076264 0.186199 0.080 Uiso 1 1 calc R U . . .
H90B H 0.296298 -0.079146 0.290095 0.080 Uiso 1 1 calc R U . . .
H90C H 0.395670 -0.079044 0.283919 0.080 Uiso 1 1 calc R U . . .
C43 C 0.6157(5) 0.41653(19) 0.8815(6) 0.0526(17) Uani 1 1 d . . . . .
H43 H 0.562788 0.401600 0.849591 0.063 Uiso 1 1 calc R U . . .
C62 C 0.7604(4) 0.2429(2) 0.9537(5) 0.0505(17) Uani 1 1 d . . . . .
H62 H 0.815650 0.228609 0.975491 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1888(5) 0.7850(2) 0.1978(5) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.189162 0.814814 0.204810 0.079 Uiso 1 1 calc R U . . .
C86 C 0.3891(5) 0.3180(2) 0.2433(5) 0.057(2) Uani 1 1 d . . . . .
H86 H 0.443312 0.333208 0.258584 0.069 Uiso 1 1 calc R U . . .
C87 C 0.3919(4) 0.27284(19) 0.2547(5) 0.0510(18) Uani 1 1 d . . . . .
H87 H 0.446819 0.258251 0.276899 0.061 Uiso 1 1 calc R U . . .
C63 C 0.7573(5) 0.28746(19) 0.9526(5) 0.0507(17) Uani 1 1 d . . . . .
H63 H 0.811265 0.302783 0.974378 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1053(5) 0.7189(2) 0.1708(5) 0.0580(19) Uani 1 1 d . . . . .
H12 H 0.050386 0.704623 0.159719 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1852(4) 0.6959(2) 0.1723(5) 0.0449(16) Uani 1 1 d . . . . .
C33 C 0.7178(5) 0.7334(2) 0.9570(5) 0.0547(18) Uani 1 1 d . . . . .
C66 C 0.6025(5) 0.2432(2) 0.8904(6) 0.0592(18) Uani 1 1 d . . . . .
H66 H 0.547142 0.229036 0.868757 0.071 Uiso 1 1 calc R U . . .
C56 C 0.6617(5) -0.09758(19) 0.8984(7) 0.067(2) Uani 1 1 d . . . . .
H56A H 0.680865 -0.105995 0.842272 0.101 Uiso 1 1 calc R U . . .
H56B H 0.602340 -0.108971 0.890906 0.101 Uiso 1 1 calc R U . . .
H56C H 0.703380 -0.108695 0.958428 0.101 Uiso 1 1 calc R U . . .
C31 C 0.7228(4) 0.6879(2) 0.9627(5) 0.0488(16) Uani 1 1 d . . . . .
C14 C 0.3566(6) 0.8282(2) 0.2301(6) 0.080(2) Uani 1 1 d . . . . .
H14A H 0.314437 0.842991 0.175760 0.121 Uiso 1 1 calc R U . . .
H14B H 0.416967 0.837729 0.236017 0.121 Uiso 1 1 calc R U . . .
H14C H 0.342827 0.834414 0.290826 0.121 Uiso 1 1 calc R U . . .
C9 C 0.2673(5) 0.7631(2) 0.1994(5) 0.0516(17) Uani 1 1 d . . . . .
C65 C 0.6050(6) 0.2866(2) 0.8903(7) 0.067(2) Uani 1 1 d . . . . .
H65 H 0.550613 0.301555 0.866709 0.081 Uiso 1 1 calc R U . . .
C36 C 0.8841(5) 0.6931(2) 0.9883(6) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.939907 0.679862 0.997866 0.077 Uiso 1 1 calc R U . . .
C11 C 0.1109(5) 0.7620(2) 0.1857(6) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.059235 0.776729 0.187964 0.084 Uiso 1 1 calc R U . . .
C34 C 0.7953(6) 0.7563(2) 0.9666(6) 0.071(2) Uani 1 1 d . . . . .
H34 H 0.792302 0.786230 0.961358 0.085 Uiso 1 1 calc R U . . .
C38 C 0.6198(6) 0.7954(2) 0.9257(6) 0.077(2) Uani 1 1 d . . . . .
H38A H 0.640037 0.804022 0.870482 0.116 Uiso 1 1 calc R U . . .
H38B H 0.654093 0.810394 0.984658 0.116 Uiso 1 1 calc R U . . .
H38C H 0.556756 0.802245 0.911828 0.116 Uiso 1 1 calc R U . . .
C35 C 0.8780(5) 0.7359(2) 0.9838(7) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.930000 0.752359 0.992241 0.089 Uiso 1 1 calc R U . . .
H19 H 0.314(5) 0.3967(9) 0.191(5) 0.089 Uiso 1 1 d D 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
O48 V47 N58 82.83(17) . . ?
O48 V47 O67 152.38(19) . . ?
O68 V47 O48 94.96(19) . . ?
O68 V47 N58 139.7(2) . . ?
O68 V47 O67 94.1(2) . . ?
O68 V47 O69 109.1(2) . . ?
O67 V47 N58 73.49(18) . . ?
O69 V47 O48 101.5(2) . . ?
O69 V47 N58 110.8(2) . . ?
O69 V47 O67 100.1(2) . . ?
O71 V70 O88 155.13(17) . . ?
O71 V70 N79 81.84(17) . . ?
O88 V70 N79 73.84(18) . . ?
O92 V70 O71 100.40(19) . . ?
O92 V70 O88 96.5(2) . . ?
O92 V70 O91 109.2(2) . . ?
O92 V70 N79 121.0(2) . . ?
O91 V70 O71 95.84(19) . . ?
O91 V70 O88 95.6(2) . . ?
O91 V70 N79 129.4(2) . . ?
O25 V24 N28 73.58(18) . . ?
O32 V24 O25 147.6(2) . . ?
O32 V24 N28 81.42(19) . . ?
O45 V24 O25 93.8(2) . . ?
O45 V24 N28 143.1(2) . . ?
O45 V24 O32 94.1(2) . . ?
O45 V24 O46 109.2(3) . . ?
O46 V24 O25 103.4(2) . . ?
O46 V24 N28 107.5(2) . . ?
O46 V24 O32 103.5(2) . . ?
O2 V1 N5 73.76(17) . . ?
O15 V1 O2 148.34(19) . . ?
O15 V1 N5 82.12(17) . . ?
O23 V1 O2 92.1(2) . . ?
O23 V1 O15 96.5(2) . . ?
O23 V1 N5 145.4(3) . . ?
O22 V1 O2 101.9(2) . . ?
O22 V1 O15 104.0(2) . . ?
O22 V1 O23 108.6(3) . . ?
O22 V1 N5 105.2(3) . . ?
C49 O48 V47 135.5(3) . . ?
C54 O55 C56 116.7(5) . . ?
C3 O2 V1 118.1(3) . . ?
N59 N58 V47 116.3(3) . . ?
C57 N58 V47 128.5(4) . . ?
C57 N58 N59 114.9(4) . . ?
C8 O15 V1 131.7(4) . . ?
C26 O25 V24 117.6(3) . . ?
C72 O71 V70 138.3(3) . . ?
C60 O67 V47 118.3(4) . . ?
C60 N59 N58 107.1(4) . . ?
C81 O88 V70 118.1(4) . . ?
C73 O89 C90 116.9(4) . . ?
C3 N4 N5 107.3(4) . . ?
N27 N28 V24 115.1(3) . . ?
C29 N28 V24 127.9(4) . . ?
C29 N28 N27 116.5(5) . . ?
C26 N27 N28 107.9(5) . . ?
N80 N79 V70 115.8(3) . . ?
C78 N79 V70 130.0(4) . . ?
C78 N79 N80 114.2(4) . . ?
C31 O32 V24 130.9(4) . . ?
C33 O37 C38 117.7(6) . . ?
C20 N19 C18 120.0(5) . . ?
C20 N19 H19 122(5) . . ?
C18 N19 H19 117(5) . . ?
C49 C50 C51 119.4(5) . . ?
C49 C50 C57 122.1(5) . . ?
C51 C50 C57 118.5(5) . . ?
C9 O13 C14 117.5(5) . . ?
N4 N5 V1 115.9(3) . . ?
C6 N5 V1 129.6(4) . . ?
C6 N5 N4 114.0(5) . . ?
C63 N64 C65 117.7(6) . . ?
C41 N42 H42 120.0 . . ?
C43 N42 H42 120.0 . . ?
C43 N42 C41 120.0(5) . . ?
O48 C49 C50 122.4(5) . . ?
O48 C49 C54 118.5(5) . . ?
C50 C49 C54 119.0(5) . . ?
C81 N80 N79 108.3(4) . . ?
C86 N85 C84 119.0(6) . . ?
C17 C16 C3 119.5(5) . . ?
C21 C16 C3 123.1(5) . . ?
C21 C16 C17 117.3(5) . . ?
O55 C54 C49 115.1(5) . . ?
C53 C54 O55 123.5(5) . . ?
C53 C54 C49 121.5(5) . . ?
C39 C44 H44 120.1 . . ?
C39 C44 C43 119.8(6) . . ?
C43 C44 H44 120.1 . . ?
O71 C72 C73 118.7(5) . . ?
O71 C72 C77 122.8(5) . . ?
C77 C72 C73 118.5(5) . . ?
C44 C39 C26 120.3(5) . . ?
C44 C39 C40 118.3(5) . . ?
C40 C39 C26 121.5(5) . . ?
O2 C3 N4 123.4(5) . . ?
O2 C3 C16 119.0(5) . . ?
N4 C3 C16 117.5(5) . . ?
O25 C26 C39 115.2(5) . . ?
N27 C26 O25 125.6(5) . . ?
N27 C26 C39 119.2(5) . . ?
O89 C73 C72 116.1(5) . . ?
O89 C73 C74 123.6(5) . . ?
C74 C73 C72 120.3(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 119.9 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 118.9(6) . . ?
C41 C40 H40 120.5 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.4(6) . . ?
C75 C74 H74 119.8 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(5) . . ?
C52 C51 H51 120.0 . . ?
N5 C6 H6 118.9 . . ?
N5 C6 C7 122.2(5) . . ?
C7 C6 H6 118.9 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.3(5) . . ?
C53 C52 H52 120.3 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(6) . . ?
C20 C21 H21 119.6 . . ?
N58 C57 C50 125.3(5) . . ?
N58 C57 H57 117.4 . . ?
C50 C57 H57 117.4 . . ?
N19 C20 C21 120.8(5) . . ?
N19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
N85 C84 H84 118.8 . . ?
N85 C84 C83 122.4(6) . . ?
C83 C84 H84 118.8 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(6) . . ?
C76 C75 H75 120.2 . . ?
C72 C77 C78 121.8(5) . . ?
C72 C77 C76 120.3(5) . . ?
C76 C77 C78 117.9(5) . . ?
C83 C82 C81 121.5(5) . . ?
C87 C82 C81 119.2(5) . . ?
C87 C82 C83 119.3(6) . . ?
O67 C60 N59 124.3(5) . . ?
O67 C60 C61 117.8(5) . . ?
N59 C60 C61 117.8(5) . . ?
N28 C29 H29 118.5 . . ?
N28 C29 C30 122.9(6) . . ?
C30 C29 H29 118.5 . . ?
C54 C53 C52 120.8(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C31 C30 C29 121.8(6) . . ?
C31 C30 C36 119.0(6) . . ?
C36 C30 C29 119.2(6) . . ?
N19 C18 C17 120.8(6) . . ?
N19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C62 C61 C60 120.7(5) . . ?
C66 C61 C60 122.6(5) . . ?
C66 C61 C62 116.7(6) . . ?
O88 C81 C82 117.9(5) . . ?
N80 C81 O88 123.8(5) . . ?
N80 C81 C82 118.3(5) . . ?
C84 C83 C82 118.9(6) . . ?
C84 C83 H83 120.5 . . ?
C82 C83 H83 120.5 . . ?
N79 C78 C77 124.8(5) . . ?
N79 C78 H78 117.6 . . ?
C77 C78 H78 117.6 . . ?
N42 C41 C40 121.8(6) . . ?
N42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C75 C76 C77 120.9(5) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
O15 C8 C7 124.3(5) . . ?
O15 C8 C9 117.7(6) . . ?
C7 C8 C9 117.9(6) . . ?
O89 C90 H90A 109.5 . . ?
O89 C90 H90B 109.5 . . ?
O89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N42 C43 C44 121.2(6) . . ?
N42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.3(6) . . ?
C63 C62 H62 120.4 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.0(7) . . ?
N85 C86 H86 118.8 . . ?
N85 C86 C87 122.3(6) . . ?
C87 C86 H86 118.8 . . ?
C82 C87 C86 118.0(6) . . ?
C82 C87 H87 121.0 . . ?
C86 C87 H87 121.0 . . ?
N64 C63 C62 122.4(6) . . ?
N64 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C7 118.6(7) . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 C12 120.7(6) . . ?
C12 C7 C6 118.0(6) . . ?
O37 C33 C31 114.0(6) . . ?
O37 C33 C34 127.2(6) . . ?
C34 C33 C31 118.8(7) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.6(7) . . ?
C65 C66 H66 119.7 . . ?
O55 C56 H56A 109.5 . . ?
O55 C56 H56B 109.5 . . ?
O55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O32 C31 C30 122.2(6) . . ?
O32 C31 C33 118.0(6) . . ?
C30 C31 C33 119.7(6) . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O13 C9 C8 114.7(6) . . ?
O13 C9 C10 124.8(6) . . ?
C10 C9 C8 120.5(7) . . ?
N64 C65 C66 123.2(7) . . ?
N64 C65 H65 118.4 . . ?
C66 C65 H65 118.4 . . ?
C30 C36 H36 119.8 . . ?
C35 C36 C30 120.3(7) . . ?
C35 C36 H36 119.8 . . ?
C10 C11 H11 118.4 . . ?
C12 C11 C10 123.2(7) . . ?
C12 C11 H11 118.4 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.3(6) . . ?
C35 C34 H34 119.4 . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
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
V47 O48 1.914(4) . ?
V47 O68 1.605(4) . ?
V47 N58 2.131(4) . ?
V47 O67 1.965(4) . ?
V47 O69 1.642(4) . ?
V70 O71 1.930(4) . ?
V70 O88 1.974(4) . ?
V70 O92 1.601(4) . ?
V70 O91 1.618(4) . ?
V70 N79 2.134(5) . ?
V24 O25 1.954(4) . ?
V24 N28 2.151(5) . ?
V24 O32 1.910(4) . ?
V24 O45 1.617(4) . ?
V24 O46 1.622(5) . ?
V1 O2 1.965(4) . ?
V1 O15 1.898(4) . ?
V1 O23 1.620(4) . ?
V1 N5 2.137(5) . ?
V1 O22 1.585(5) . ?
O48 C49 1.329(6) . ?
O55 C54 1.389(6) . ?
O55 C56 1.419(7) . ?
O2 C3 1.299(7) . ?
N58 N59 1.406(6) . ?
N58 C57 1.279(7) . ?
O15 C8 1.324(7) . ?
O25 C26 1.297(7) . ?
O71 C72 1.315(6) . ?
O67 C60 1.287(7) . ?
N59 C60 1.298(7) . ?
O88 C81 1.299(7) . ?
O89 C73 1.352(6) . ?
O89 C90 1.436(6) . ?
N4 N5 1.414(6) . ?
N4 C3 1.314(7) . ?
N28 N27 1.400(6) . ?
N28 C29 1.269(7) . ?
N27 C26 1.262(7) . ?
N79 N80 1.405(6) . ?
N79 C78 1.309(7) . ?
O32 C31 1.322(7) . ?
O37 C33 1.366(8) . ?
O37 C38 1.445(7) . ?
N19 C20 1.332(7) . ?
N19 C18 1.348(8) . ?
N19 H19 0.89(3) . ?
C50 C49 1.392(7) . ?
C50 C51 1.415(7) . ?
C50 C57 1.416(7) . ?
O13 C14 1.446(7) . ?
O13 C9 1.374(8) . ?
N5 C6 1.297(7) . ?
N64 C63 1.316(7) . ?
N64 C65 1.320(9) . ?
N42 H42 0.8600 . ?
N42 C41 1.329(7) . ?
N42 C43 1.326(8) . ?
C49 C54 1.397(7) . ?
N80 C81 1.294(7) . ?
N85 C84 1.335(7) . ?
N85 C86 1.315(8) . ?
C16 C3 1.467(7) . ?
C16 C17 1.396(8) . ?
C16 C21 1.366(7) . ?
C54 C53 1.342(7) . ?
C44 H44 0.9300 . ?
C44 C39 1.376(8) . ?
C44 C43 1.379(7) . ?
C72 C73 1.417(7) . ?
C72 C77 1.391(7) . ?
C39 C26 1.490(7) . ?
C39 C40 1.387(8) . ?
C73 C74 1.381(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.357(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.379(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.403(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.379(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.440(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.402(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.365(8) . ?
C57 H57 0.9300 . ?
C20 H20 0.9300 . ?
C84 H84 0.9300 . ?
C84 C83 1.368(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.362(8) . ?
C77 C78 1.412(7) . ?
C77 C76 1.405(7) . ?
C82 C81 1.478(8) . ?
C82 C83 1.384(8) . ?
C82 C87 1.370(8) . ?
C60 C61 1.490(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.451(8) . ?
C53 H53 0.9300 . ?
C30 C31 1.386(8) . ?
C30 C36 1.423(8) . ?
C18 H18 0.9300 . ?
C61 C62 1.379(8) . ?
C61 C66 1.366(8) . ?
C83 H83 0.9300 . ?
C78 H78 0.9300 . ?
C41 H41 0.9300 . ?
C76 H76 0.9300 . ?
C8 C7 1.384(8) . ?
C8 C9 1.428(8) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C43 H43 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.381(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.387(9) . ?
C10 C11 1.368(10) . ?
C86 H86 0.9300 . ?
C86 C87 1.408(8) . ?
C87 H87 0.9300 . ?
C63 H63 0.9300 . ?
C12 H12 0.9300 . ?
C12 C7 1.423(8) . ?
C12 C11 1.348(9) . ?
C33 C31 1.411(8) . ?
C33 C34 1.366(10) . ?
C66 H66 0.9300 . ?
C66 C65 1.345(8) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C65 H65 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.329(9) . ?
C11 H11 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.383(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C35 H35 0.9300 . ?
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
V47 O48 C49 C50 18.3(8) . . . . ?
V47 O48 C49 C54 -164.0(4) . . . . ?
V47 N58 N59 C60 3.3(6) . . . . ?
V47 N58 C57 C50 -7.9(9) . . . . ?
V47 O67 C60 N59 -7.3(8) . . . . ?
V47 O67 C60 C61 171.7(4) . . . . ?
V70 O71 C72 C73 172.6(4) . . . . ?
V70 O71 C72 C77 -9.5(9) . . . . ?
V70 O88 C81 N80 3.3(9) . . . . ?
V70 O88 C81 C82 -173.7(4) . . . . ?
V70 N79 N80 C81 -2.2(6) . . . . ?
V70 N79 C78 C77 -0.9(10) . . . . ?
V24 O25 C26 N27 5.5(8) . . . . ?
V24 O25 C26 C39 -175.1(4) . . . . ?
V24 N28 N27 C26 -1.8(6) . . . . ?
V24 N28 C29 C30 8.5(9) . . . . ?
V24 O32 C31 C30 -35.9(10) . . . . ?
V24 O32 C31 C33 143.7(5) . . . . ?
V1 O2 C3 N4 13.1(8) . . . . ?
V1 O2 C3 C16 -165.0(4) . . . . ?
V1 O15 C8 C7 -33.5(9) . . . . ?
V1 O15 C8 C9 150.5(5) . . . . ?
V1 N5 C6 C7 6.6(9) . . . . ?
O48 C49 C54 O55 0.6(8) . . . . ?
O48 C49 C54 C53 -179.1(5) . . . . ?
O55 C54 C53 C52 -178.6(6) . . . . ?
O2 V1 O15 C8 73.9(7) . . . . ?
N58 N59 C60 O67 2.2(8) . . . . ?
N58 N59 C60 C61 -176.7(5) . . . . ?
O15 C8 C7 C6 5.2(10) . . . . ?
O15 C8 C7 C12 -174.0(6) . . . . ?
O15 C8 C9 O13 -4.1(9) . . . . ?
O15 C8 C9 C10 174.3(6) . . . . ?
O71 C72 C73 O89 -1.2(8) . . . . ?
O71 C72 C73 C74 177.5(5) . . . . ?
O71 C72 C77 C78 2.8(9) . . . . ?
O71 C72 C77 C76 -178.4(5) . . . . ?
O67 C60 C61 C62 170.9(6) . . . . ?
O67 C60 C61 C66 -11.5(9) . . . . ?
N59 N58 C57 C50 178.0(5) . . . . ?
N59 C60 C61 C62 -10.1(9) . . . . ?
N59 C60 C61 C66 167.5(6) . . . . ?
O89 C73 C74 C75 -179.2(6) . . . . ?
N4 N5 C6 C7 178.1(5) . . . . ?
N28 N27 C26 O25 -2.2(8) . . . . ?
N28 N27 C26 C39 178.5(5) . . . . ?
N28 C29 C30 C31 10.9(10) . . . . ?
N28 C29 C30 C36 -167.9(6) . . . . ?
N27 N28 C29 C30 179.6(6) . . . . ?
N79 N80 C81 O88 -0.5(8) . . . . ?
N79 N80 C81 C82 176.5(5) . . . . ?
O37 C33 C31 O32 0.4(9) . . . . ?
O37 C33 C31 C30 -180.0(6) . . . . ?
O37 C33 C34 C35 179.3(7) . . . . ?
C50 C49 C54 O55 178.3(5) . . . . ?
C50 C49 C54 C53 -1.3(9) . . . . ?
C50 C51 C52 C53 1.4(10) . . . . ?
O23 V1 O15 C8 178.7(6) . . . . ?
N5 V1 O15 C8 33.5(6) . . . . ?
N5 N4 C3 O2 -4.4(8) . . . . ?
N5 N4 C3 C16 173.7(5) . . . . ?
N5 C6 C7 C8 6.2(10) . . . . ?
N5 C6 C7 C12 -174.6(6) . . . . ?
C49 C50 C51 C52 -1.8(9) . . . . ?
C49 C50 C57 N58 -2.8(10) . . . . ?
C49 C54 C53 C52 1.0(9) . . . . ?
N80 N79 C78 C77 179.0(5) . . . . ?
N85 C84 C83 C82 1.7(10) . . . . ?
N85 C86 C87 C82 -0.3(10) . . . . ?
C16 C17 C18 N19 0.8(10) . . . . ?
C16 C21 C20 N19 -1.0(11) . . . . ?
C44 C39 C26 O25 7.1(9) . . . . ?
C44 C39 C26 N27 -173.6(6) . . . . ?
C44 C39 C40 C41 -0.1(9) . . . . ?
C72 C73 C74 C75 2.3(9) . . . . ?
C72 C77 C78 N79 1.7(10) . . . . ?
C72 C77 C76 C75 -0.3(10) . . . . ?
C39 C44 C43 N42 -0.1(11) . . . . ?
C39 C40 C41 N42 -0.5(10) . . . . ?
C3 N4 N5 V1 -5.3(6) . . . . ?
C3 N4 N5 C6 -178.1(5) . . . . ?
C3 C16 C17 C18 176.4(6) . . . . ?
C3 C16 C21 C20 -176.2(6) . . . . ?
C26 C39 C40 C41 179.6(6) . . . . ?
O22 V1 O15 C8 -70.3(6) . . . . ?
C73 C72 C77 C78 -179.4(5) . . . . ?
C73 C72 C77 C76 -0.6(9) . . . . ?
C73 C74 C75 C76 -3.1(10) . . . . ?
C17 C16 C3 O2 0.6(9) . . . . ?
C17 C16 C3 N4 -177.6(5) . . . . ?
C17 C16 C21 C20 1.4(10) . . . . ?
C40 C39 C26 O25 -172.7(5) . . . . ?
C40 C39 C26 N27 6.7(9) . . . . ?
C74 C75 C76 C77 2.1(11) . . . . ?
C51 C50 C49 O48 179.4(5) . . . . ?
C51 C50 C49 C54 1.7(8) . . . . ?
C51 C50 C57 N58 177.0(6) . . . . ?
C51 C52 C53 C54 -1.0(10) . . . . ?
C21 C16 C3 O2 178.3(6) . . . . ?
C21 C16 C3 N4 0.0(9) . . . . ?
C21 C16 C17 C18 -1.4(9) . . . . ?
C57 N58 N59 C60 178.1(5) . . . . ?
C57 C50 C49 O48 -0.8(9) . . . . ?
C57 C50 C49 C54 -178.4(5) . . . . ?
C57 C50 C51 C52 178.4(6) . . . . ?
C20 N19 C18 C17 -0.3(10) . . . . ?
C84 N85 C86 C87 1.1(10) . . . . ?
C77 C72 C73 O89 -179.1(5) . . . . ?
C77 C72 C73 C74 -0.4(9) . . . . ?
C60 C61 C62 C63 178.4(6) . . . . ?
C60 C61 C66 C65 -177.4(7) . . . . ?
C29 N28 N27 C26 -174.0(6) . . . . ?
C29 C30 C31 O32 0.3(10) . . . . ?
C29 C30 C31 C33 -179.3(6) . . . . ?
C29 C30 C36 C35 180.0(7) . . . . ?
C30 C36 C35 C34 -2.0(13) . . . . ?
C18 N19 C20 C21 0.3(10) . . . . ?
C61 C62 C63 N64 -0.4(10) . . . . ?
C61 C66 C65 N64 -1.5(14) . . . . ?
C81 C82 C83 C84 -178.7(6) . . . . ?
C81 C82 C87 C86 178.1(6) . . . . ?
C83 C82 C81 O88 -172.0(6) . . . . ?
C83 C82 C81 N80 10.9(9) . . . . ?
C83 C82 C87 C86 0.2(10) . . . . ?
C78 N79 N80 C81 177.9(5) . . . . ?
C78 C77 C76 C75 178.6(6) . . . . ?
C41 N42 C43 C44 -0.6(10) . . . . ?
C76 C77 C78 N79 -177.1(6) . . . . ?
C90 O89 C73 C72 -176.3(5) . . . . ?
C90 O89 C73 C74 5.1(9) . . . . ?
C43 N42 C41 C40 0.9(10) . . . . ?
C43 C44 C39 C26 -179.3(6) . . . . ?
C43 C44 C39 C40 0.4(9) . . . . ?
C62 C61 C66 C65 0.2(11) . . . . ?
C86 N85 C84 C83 -1.8(10) . . . . ?
C87 C82 C81 O88 10.2(9) . . . . ?
C87 C82 C81 N80 -166.9(6) . . . . ?
C87 C82 C83 C84 -0.8(9) . . . . ?
C63 N64 C65 C66 1.7(12) . . . . ?
C7 C8 C9 O13 179.7(6) . . . . ?
C7 C8 C9 C10 -1.9(10) . . . . ?
C7 C12 C11 C10 3.1(12) . . . . ?
C33 C34 C35 C36 2.2(13) . . . . ?
C66 C61 C62 C63 0.6(10) . . . . ?
C56 O55 C54 C49 178.3(6) . . . . ?
C56 O55 C54 C53 -2.1(9) . . . . ?
C31 C30 C36 C35 1.2(11) . . . . ?
C31 C33 C34 C35 -1.5(11) . . . . ?
C14 O13 C9 C8 -178.0(6) . . . . ?
C14 O13 C9 C10 3.6(10) . . . . ?
C9 C8 C7 C6 -178.8(6) . . . . ?
C9 C8 C7 C12 2.0(9) . . . . ?
C9 C10 C11 C12 -3.0(12) . . . . ?
C65 N64 C63 C62 -0.7(11) . . . . ?
C36 C30 C31 O32 179.1(6) . . . . ?
C36 C30 C31 C33 -0.5(10) . . . . ?
C11 C10 C9 O13 -179.4(7) . . . . ?
C11 C10 C9 C8 2.4(11) . . . . ?
C11 C12 C7 C6 178.2(6) . . . . ?
C11 C12 C7 C8 -2.6(10) . . . . ?
C34 C33 C31 O32 -178.9(6) . . . . ?
C34 C33 C31 C30 0.7(10) . . . . ?
C38 O37 C33 C31 -174.8(6) . . . . ?
C38 O37 C33 C34 4.5(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.72(2)
2 0.28(2)
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 -0.001 0.135 0.555 63.8 10.1 '1 H2O'
2 -0.006 0.500 -0.983 336.0 89.2 '2 C2H10O3'
3 -0.001 0.865 0.055 63.8 10.2 '1 H2O'
4 0.499 0.365 0.055 63.8 10.2 '1 H2O'
5 0.499 0.635 0.555 63.8 10.1 '1 H2O'
6 0.494 0.000 -0.340 336.0 89.2 '2 C2H10O3'
