#------------------------------------------------------------------------------
#$Date: 2018-10-19 01:24:02 +0300 (Fri, 19 Oct 2018) $
#$Revision: 211531 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/00/1550053.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_1550053
loop_
_publ_author_name
'Lin, Chun-Yi'
'Ngendahimana, Thacien'
'Eaton, Gareth'
'Eaton, Sandra S.'
'Zadrozny, Joseph'
_publ_section_title
;
 Counterion Influence on Dynamic Spin Properties in a V(IV) Complex
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04122A
_journal_year                    2019
_chemical_formula_moiety         'C18 H12 O6 V, 2(C12 H28 N), 2(C4 H8 O)'
_chemical_formula_sum            'C50 H84 N2 O8 V'
_chemical_formula_weight         892.13
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-17 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.648(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8268(11)
_cell_length_b                   21.9164(19)
_cell_length_c                   17.7812(15)
_cell_measurement_reflns_used    9032
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.27
_cell_measurement_theta_min      2.19
_cell_volume                     4927.9(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.93
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34618
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.758
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.5910
_exptl_absorpt_correction_T_min  0.4588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1104 before and 0.0814 after correction. The Ratio of minimum to maximum transmission is 0.7763. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, hexanes'
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4629
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+26.8263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4033
_reflns_number_total             4629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04122a2.cif
_cod_data_source_block           jz10_0m
_cod_database_code               1550053
_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   0.955
_shelx_estimated_absorpt_t_min   0.905
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C25 \\sim O4-C25A
 with sigma of 0.02
 C23-C24 \\sim C23-C24A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 O4-C24 \\sim O4-C24A
 with sigma of 0.04
 C23-C25 \\sim C23-C25A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C24A) = Uanis(C25) = Uanis(C25A)
4. Others
 Sof(H23C)=Sof(H23D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C19(H19A,H19B), C11(H11A,H11B), C18(H18A,H18B), C14(H14A,
 H14B), C12(H12A,H12B), C15(H15A,H15B), C20(H20A,H20B), C16(H16A,H16B),
 C22(H22A,H22B), C23(H23A,H23B), C23(H23C,H23D), C25(H25A,H25B), C24(H24A,H24B),
  C25A(H25C,H25D), C24A(H24C,H24D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C9(H9), C6(H6), C4(H4), C5(H5)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
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'
'-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
V1 V 0.500000 0.34794(3) 0.250000 0.01446(18) Uani 1 2 d S T P . .
O1 O 0.61149(15) 0.33792(9) 0.19155(11) 0.0169(4) Uani 1 1 d . . . . .
O3 O 0.44770(16) 0.41620(9) 0.18267(11) 0.0169(4) Uani 1 1 d . . . . .
O2 O 0.58782(16) 0.29156(9) 0.31652(11) 0.0167(4) Uani 1 1 d . . . . .
N1 N 0.65056(19) 0.38128(11) 0.45848(13) 0.0179(5) Uani 1 1 d . . . . .
H1 H 0.616850 0.388981 0.404426 0.021 Uiso 1 1 calc R . . . .
O4 O 0.9560(2) 0.37891(12) 0.59878(16) 0.0409(7) Uani 1 1 d D . . . .
C7 C 0.4701(2) 0.47178(13) 0.21242(16) 0.0154(6) Uani 1 1 d . . . . .
C8 C 0.4421(2) 0.52669(14) 0.17641(17) 0.0187(6) Uani 1 1 d . . . . .
H8 H 0.402844 0.527011 0.126108 0.022 Uiso 1 1 calc R . . . .
C1 C 0.6869(2) 0.29755(13) 0.21949(16) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.6711(2) 0.26981(13) 0.28841(15) 0.0152(6) Uani 1 1 d . . . . .
C3 C 0.7399(2) 0.22489(13) 0.32218(17) 0.0199(6) Uani 1 1 d . . . . .
H3 H 0.727779 0.204964 0.367370 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4710(2) 0.58116(14) 0.21331(17) 0.0217(6) Uani 1 1 d . . . . .
H9 H 0.451118 0.618757 0.188390 0.026 Uiso 1 1 calc R . . . .
C10 C 0.6593(2) 0.44213(14) 0.49762(17) 0.0193(6) Uani 1 1 d . . . . .
H10A H 0.588145 0.460934 0.490045 0.023 Uiso 1 1 calc R . . . .
H10B H 0.705088 0.468614 0.471939 0.023 Uiso 1 1 calc R . . . .
C6 C 0.7746(2) 0.28233(14) 0.18728(17) 0.0201(6) Uani 1 1 d . . . . .
H6 H 0.786704 0.301501 0.141611 0.024 Uiso 1 1 calc R . . . .
C4 C 0.8269(2) 0.20961(14) 0.28863(18) 0.0223(6) Uani 1 1 d . . . . .
H4 H 0.874418 0.178975 0.311255 0.027 Uiso 1 1 calc R . . . .
C5 C 0.8450(2) 0.23827(14) 0.22303(17) 0.0219(6) Uani 1 1 d . . . . .
H5 H 0.906009 0.228016 0.201857 0.026 Uiso 1 1 calc R . . . .
C19 C 0.8229(3) 0.38905(15) 0.40888(18) 0.0247(7) Uani 1 1 d . . . . .
H19A H 0.845160 0.427722 0.435571 0.030 Uiso 1 1 calc R . . . .
H19B H 0.780292 0.399222 0.358719 0.030 Uiso 1 1 calc R . . . .
C11 C 0.7026(3) 0.44211(14) 0.58223(17) 0.0215(6) Uani 1 1 d . . . . .
H11A H 0.773462 0.422922 0.591507 0.026 Uiso 1 1 calc R . . . .
H11B H 0.655400 0.418215 0.609787 0.026 Uiso 1 1 calc R . . . .
C18 C 0.7562(2) 0.35259(14) 0.45540(17) 0.0206(6) Uani 1 1 d . . . . .
H18A H 0.744797 0.311214 0.433185 0.025 Uiso 1 1 calc R . . . .
H18B H 0.795349 0.348157 0.508025 0.025 Uiso 1 1 calc R . . . .
C14 C 0.5805(2) 0.33648(14) 0.49031(17) 0.0194(6) Uani 1 1 d . . . . .
H14A H 0.615316 0.324108 0.542007 0.023 Uiso 1 1 calc R . . . .
H14B H 0.572604 0.299541 0.457800 0.023 Uiso 1 1 calc R . . . .
C12 C 0.7101(3) 0.50756(15) 0.61135(19) 0.0276(7) Uani 1 1 d . . . . .
H12A H 0.753095 0.531566 0.580622 0.033 Uiso 1 1 calc R . . . .
H12B H 0.638301 0.525498 0.603654 0.033 Uiso 1 1 calc R . . . .
C15 C 0.4718(2) 0.36157(14) 0.49502(17) 0.0206(6) Uani 1 1 d . . . . .
H15A H 0.441211 0.380238 0.445536 0.025 Uiso 1 1 calc R . . . .
H15B H 0.478073 0.393775 0.534571 0.025 Uiso 1 1 calc R . . . .
C20 C 0.9203(3) 0.35286(16) 0.3971(2) 0.0314(8) Uani 1 1 d . . . . .
H20A H 0.958599 0.339134 0.447187 0.038 Uiso 1 1 calc R . . . .
H20B H 0.897648 0.316131 0.366178 0.038 Uiso 1 1 calc R . . . .
C13 C 0.7587(3) 0.51320(17) 0.69497(19) 0.0343(8) Uani 1 1 d . . . . .
H13A H 0.831535 0.498003 0.702624 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.717239 0.489131 0.725868 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.758574 0.556123 0.710422 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.3989(3) 0.31158(15) 0.51443(19) 0.0264(7) Uani 1 1 d . . . . .
H16A H 0.387791 0.281395 0.472428 0.032 Uiso 1 1 calc R . . . .
H16B H 0.433231 0.290287 0.561206 0.032 Uiso 1 1 calc R . . . .
C22 C 1.0345(3) 0.33909(16) 0.6384(2) 0.0353(8) Uani 1 1 d . . . . .
H22A H 1.063447 0.312308 0.602065 0.042 Uiso 1 1 calc R . . . .
H22B H 1.004134 0.313239 0.674952 0.042 Uiso 1 1 calc R . . . .
C17 C 0.2932(3) 0.33597(16) 0.52688(19) 0.0290(7) Uani 1 1 d . . . . .
H17A H 0.259195 0.357484 0.480926 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.303457 0.364254 0.570181 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.248140 0.302027 0.537609 0.043 Uiso 1 1 calc GR . . . .
C23 C 1.1189(3) 0.37958(18) 0.6795(3) 0.0442(10) Uani 1 1 d D . . . .
H23A H 1.188928 0.359373 0.687329 0.053 Uiso 0.629(9) 1 calc R . . A 1
H23B H 1.102403 0.393052 0.729347 0.053 Uiso 0.629(9) 1 calc R . . A 1
H23C H 1.189634 0.364572 0.672958 0.053 Uiso 0.371(9) 1 calc R . . A 2
H23D H 1.115372 0.380575 0.734693 0.053 Uiso 0.371(9) 1 calc R . . A 2
C21 C 0.9946(3) 0.3904(2) 0.3571(3) 0.0499(11) Uani 1 1 d . . . . .
H21A H 0.955930 0.405934 0.308645 0.075 Uiso 1 1 calc GR . . . .
H21B H 1.053375 0.364734 0.347241 0.075 Uiso 1 1 calc GR . . . .
H21C H 1.022341 0.424792 0.389677 0.075 Uiso 1 1 calc GR . . . .
C25 C 0.9950(5) 0.4399(3) 0.5994(5) 0.0353(12) Uani 0.629(9) 1 d D . . A 1
H25A H 0.965333 0.465195 0.636836 0.042 Uiso 0.629(9) 1 calc R . . A 1
H25B H 0.976578 0.458811 0.548302 0.042 Uiso 0.629(9) 1 calc R . . A 1
C24 C 1.1138(5) 0.4336(3) 0.6219(5) 0.0353(12) Uani 0.629(9) 1 d D . . A 1
H24A H 1.146233 0.471090 0.646601 0.042 Uiso 0.629(9) 1 calc R . . A 1
H24B H 1.147999 0.423161 0.577682 0.042 Uiso 0.629(9) 1 calc R . . A 1
C25A C 1.0239(9) 0.4272(5) 0.5733(6) 0.0353(12) Uani 0.371(9) 1 d D . . A 2
H25C H 0.981036 0.462860 0.552564 0.042 Uiso 0.371(9) 1 calc R . . A 2
H25D H 1.062636 0.411433 0.533642 0.042 Uiso 0.371(9) 1 calc R . . A 2
C24A C 1.0989(10) 0.4440(5) 0.6443(7) 0.0353(12) Uani 0.371(9) 1 d D . . A 2
H24C H 1.065739 0.471566 0.677562 0.042 Uiso 0.371(9) 1 calc R . . A 2
H24D H 1.164542 0.462759 0.632680 0.042 Uiso 0.371(9) 1 calc R . . A 2
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
O1 V1 O1 166.83(13) 2_655 .
O1 V1 O3 88.07(8) . .
O1 V1 O3 88.07(8) 2_655 2_655
O1 V1 O3 102.03(9) . 2_655
O1 V1 O3 102.03(9) 2_655 .
O1 V1 O2 90.35(9) 2_655 .
O1 V1 O2 81.23(8) 2_655 2_655
O1 V1 O2 81.23(8) . .
O1 V1 O2 90.35(9) . 2_655
O3 V1 O3 80.68(11) 2_655 .
O2 V1 O3 164.48(9) . .
O2 V1 O3 164.49(9) 2_655 2_655
O2 V1 O3 90.54(8) 2_655 .
O2 V1 O3 90.54(8) . 2_655
O2 V1 O2 100.67(12) . 2_655
C1 O1 V1 115.56(17) . .
C7 O3 V1 115.04(17) . .
C2 O2 V1 114.68(17) . .
C10 N1 H1 106.4 . .
C10 N1 C18 113.0(2) . .
C10 N1 C14 114.1(2) . .
C18 N1 H1 106.4 . .
C18 N1 C14 109.8(2) . .
C14 N1 H1 106.4 . .
C22 O4 C25 110.6(3) . .
C22 O4 C25A 100.6(5) . .
O3 C7 C7 114.61(15) . 2_655
O3 C7 C8 125.9(3) . .
C8 C7 C7 119.46(17) . 2_655
C7 C8 H8 119.9 . .
C7 C8 C9 120.2(3) . .
C9 C8 H8 119.9 . .
O1 C1 C2 113.9(2) . .
O1 C1 C6 126.1(3) . .
C6 C1 C2 119.9(3) . .
O2 C2 C1 114.2(2) . .
O2 C2 C3 125.4(3) . .
C3 C2 C1 120.4(3) . .
C2 C3 H3 120.6 . .
C2 C3 C4 118.8(3) . .
C4 C3 H3 120.6 . .
C8 C9 C9 120.30(18) . 2_655
C8 C9 H9 119.8 . .
C9 C9 H9 119.8 2_655 .
N1 C10 H10A 108.1 . .
N1 C10 H10B 108.1 . .
N1 C10 C11 116.6(2) . .
H10A C10 H10B 107.3 . .
C11 C10 H10A 108.1 . .
C11 C10 H10B 108.1 . .
C1 C6 H6 120.5 . .
C1 C6 C5 119.0(3) . .
C5 C6 H6 120.5 . .
C3 C4 H4 119.5 . .
C5 C4 C3 121.0(3) . .
C5 C4 H4 119.5 . .
C6 C5 H5 119.7 . .
C4 C5 C6 120.7(3) . .
C4 C5 H5 119.7 . .
H19A C19 H19B 108.1 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 C20 110.6(3) . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
C10 C11 H11A 109.8 . .
C10 C11 H11B 109.8 . .
C10 C11 C12 109.2(3) . .
H11A C11 H11B 108.3 . .
C12 C11 H11A 109.8 . .
C12 C11 H11B 109.8 . .
N1 C18 C19 113.2(2) . .
N1 C18 H18A 108.9 . .
N1 C18 H18B 108.9 . .
C19 C18 H18A 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
N1 C14 H14A 108.9 . .
N1 C14 H14B 108.9 . .
N1 C14 C15 113.4(2) . .
H14A C14 H14B 107.7 . .
C15 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C11 C12 H12A 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C13 C12 C11 113.7(3) . .
C13 C12 H12A 108.8 . .
C13 C12 H12B 108.8 . .
C14 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
C14 C15 C16 111.0(3) . .
H15A C15 H15B 108.0 . .
C16 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
C19 C20 H20A 109.2 . .
C19 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C21 C20 C19 112.0(3) . .
C21 C20 H20A 109.2 . .
C21 C20 H20B 109.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C16 H16A 109.1 . .
C15 C16 H16B 109.1 . .
H16A C16 H16B 107.9 . .
C17 C16 C15 112.4(3) . .
C17 C16 H16A 109.1 . .
C17 C16 H16B 109.1 . .
O4 C22 H22A 110.6 . .
O4 C22 H22B 110.6 . .
O4 C22 C23 105.8(3) . .
H22A C22 H22B 108.7 . .
C23 C22 H22A 110.6 . .
C23 C22 H22B 110.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C22 C23 H23A 111.7 . .
C22 C23 H23B 111.7 . .
C22 C23 H23C 110.4 . .
C22 C23 H23D 110.4 . .
C22 C23 C24 100.5(4) . .
C22 C23 C24A 106.6(5) . .
H23A C23 H23B 109.4 . .
H23C C23 H23D 108.6 . .
C24 C23 H23A 111.7 . .
C24 C23 H23B 111.7 . .
C24A C23 H23C 110.4 . .
C24A C23 H23D 110.4 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C25 H25A 110.8 . .
O4 C25 H25B 110.8 . .
O4 C25 C24 104.6(5) . .
H25A C25 H25B 108.9 . .
C24 C25 H25A 110.8 . .
C24 C25 H25B 110.8 . .
C23 C24 H24A 111.8 . .
C23 C24 H24B 111.8 . .
C25 C24 C23 100.0(5) . .
C25 C24 H24A 111.8 . .
C25 C24 H24B 111.8 . .
H24A C24 H24B 109.5 . .
O4 C25A H25C 110.9 . .
O4 C25A H25D 110.9 . .
O4 C25A C24A 104.1(9) . .
H25C C25A H25D 109.0 . .
C24A C25A H25C 110.9 . .
C24A C25A H25D 110.9 . .
C23 C24A H24C 112.0 . .
C23 C24A H24D 112.0 . .
C25A C24A C23 99.0(8) . .
C25A C24A H24C 112.0 . .
C25A C24A H24D 112.0 . .
H24C C24A H24D 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.916(2) 2_655
V1 O1 1.916(2) .
V1 O3 1.963(2) 2_655
V1 O3 1.963(2) .
V1 O2 1.936(2) 2_655
V1 O2 1.936(2) .
O1 C1 1.343(3) .
O3 C7 1.340(3) .
O2 C2 1.341(3) .
N1 H1 1.0000 .
N1 C10 1.500(4) .
N1 C18 1.503(4) .
N1 C14 1.504(4) .
O4 C22 1.426(4) .
O4 C25 1.427(6) .
O4 C25A 1.489(10) .
C7 C7 1.425(6) 2_655
C7 C8 1.382(4) .
C8 H8 0.9500 .
C8 C9 1.383(4) .
C1 C2 1.413(4) .
C1 C6 1.386(4) .
C2 C3 1.390(4) .
C3 H3 0.9500 .
C3 C4 1.391(4) .
C9 C9 1.389(6) 2_655
C9 H9 0.9500 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.514(4) .
C6 H6 0.9500 .
C6 C5 1.400(4) .
C4 H4 0.9500 .
C4 C5 1.379(4) .
C5 H5 0.9500 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C18 1.514(4) .
C19 C20 1.524(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.523(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.514(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.518(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.517(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.523(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.509(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.493(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 H23C 0.9900 .
C23 H23D 0.9900 .
C23 C24 1.559(7) .
C23 C24A 1.548(11) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C24 1.515(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25A H25C 0.9900 .
C25A H25D 0.9900 .
C25A C24A 1.499(13) .
C24A H24C 0.9900 .
C24A H24D 0.9900 .
