#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:24:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179842 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/38/7013846.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_7013846
loop_
_publ_author_name
'Casny, Marian'
'Rehder, Dieter'
_publ_section_title
;
 Molecular and supramolecular features of oxo-peroxovanadium complexes
 containing O3N, O2N2 and ON3 donor sets.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              839
_journal_page_last               846
_journal_paper_doi               10.1039/b315291j
_journal_year                    2004
_chemical_formula_sum            'C28 H44 N3 O9.25 V'
_chemical_formula_weight         621.60
_chemical_melting_point          ?
_chemical_name_systematic
; 
Tetrabutylammonium Bis(3-hydroxypicolinato)-oxo-monoperoxovanadate(V)
;
_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                 93.500(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.553(3)
_cell_length_b                   17.634(4)
_cell_length_c                   14.037(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.54
_cell_volume                     3101.4(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31067
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0846P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                3168
_reflns_number_total             5464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315291j.txt
_cod_data_source_block           m6arian
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3101.4(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013846
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
V1 V 0.54450(5) 0.44428(3) 0.22006(4) 0.0492(2) Uani 1 1 d . . .
O1 O 0.4551(4) 0.4142(2) 0.1497(3) 0.0589(13) Uani 0.764(11) 1 d P . .
O2 O 0.5592(2) 0.36616(16) 0.3099(2) 0.0880(10) Uani 1 1 d . . .
O3 O 0.6265(3) 0.35748(16) 0.2391(2) 0.0824(9) Uani 1 1 d . . .
O4 O 0.6772(2) 0.49974(14) 0.29964(17) 0.0590(7) Uani 1 1 d . . .
O5 O 0.8540(2) 0.51380(19) 0.2988(2) 0.0810(9) Uani 1 1 d . . .
O6 O 0.9417(2) 0.5045(2) 0.1386(2) 0.0753(9) Uani 1 1 d D . .
O7 O 0.5137(2) 0.55734(14) 0.18279(17) 0.0555(7) Uani 1 1 d . . .
O8 O 0.4293(3) 0.66321(17) 0.2188(2) 0.0845(10) Uani 1 1 d . . .
O9 O 0.3400(3) 0.6695(2) 0.3786(3) 0.0984(11) Uani 1 1 d D . .
N1 N 0.6604(2) 0.46121(15) 0.1175(2) 0.0427(7) Uani 1 1 d . . .
N2 N 0.4496(2) 0.48511(17) 0.3307(2) 0.0473(7) Uani 1 1 d . . .
C1 C 0.6464(3) 0.4488(2) 0.0246(3) 0.0531(10) Uani 1 1 d . . .
H1A H 0.5792 0.4354 -0.0016 0.064 Uiso 1 1 calc R . .
C2 C 0.7308(3) 0.4556(2) -0.0340(3) 0.0632(11) Uani 1 1 d . . .
H2A H 0.7192 0.4481 -0.0994 0.076 Uiso 1 1 calc R . .
C3 C 0.8308(3) 0.4732(2) 0.0032(3) 0.0610(11) Uani 1 1 d . . .
H3A H 0.8880 0.4762 -0.0358 0.073 Uiso 1 1 calc R . .
C4 C 0.8450(3) 0.4863(2) 0.0997(3) 0.0515(10) Uani 1 1 d . . .
C5 C 0.7574(3) 0.4810(2) 0.1557(2) 0.0446(9) Uani 1 1 d . . .
C6 C 0.7644(3) 0.4990(2) 0.2591(3) 0.0540(10) Uani 1 1 d . . .
C7 C 0.4189(3) 0.4470(2) 0.4068(3) 0.0602(11) Uani 1 1 d . . .
H7A H 0.4352 0.3957 0.4128 0.072 Uiso 1 1 calc R . .
C8 C 0.3637(3) 0.4818(3) 0.4766(3) 0.0665(12) Uani 1 1 d . . .
H8A H 0.3439 0.4541 0.5290 0.080 Uiso 1 1 calc R . .
C9 C 0.3381(3) 0.5565(3) 0.4690(3) 0.0696(12) Uani 1 1 d . . .
H9A H 0.3024 0.5806 0.5166 0.084 Uiso 1 1 calc R . .
C10 C 0.3659(3) 0.5958(3) 0.3895(3) 0.0616(11) Uani 1 1 d . . .
C11 C 0.4219(3) 0.5584(2) 0.3215(2) 0.0477(9) Uani 1 1 d . . .
C12 C 0.4575(3) 0.5965(2) 0.2349(3) 0.0522(10) Uani 1 1 d . . .
N3 N 0.0231(3) 0.30305(17) 0.5247(2) 0.0602(9) Uani 1 1 d . . .
C111 C 0.0401(3) 0.3663(2) 0.4540(3) 0.0695(12) Uani 1 1 d . . .
H11D H -0.0289 0.3873 0.4334 0.083 Uiso 1 1 calc R . .
H11E H 0.0809 0.4063 0.4867 0.083 Uiso 1 1 calc R . .
C112 C 0.0971(4) 0.3432(3) 0.3665(3) 0.0938(16) Uani 1 1 d . . .
H11F H 0.1649 0.3200 0.3864 0.113 Uiso 1 1 calc R . .
H11G H 0.0545 0.3057 0.3308 0.113 Uiso 1 1 calc R . .
C113 C 0.1162(5) 0.4085(3) 0.3041(4) 0.1122(19) Uani 1 1 d . . .
H11H H 0.1586 0.4457 0.3405 0.135 Uiso 1 1 calc R . .
H11I H 0.0481 0.4318 0.2854 0.135 Uiso 1 1 calc R . .
C114 C 0.1717(5) 0.3893(4) 0.2162(4) 0.134(2) Uani 1 1 d . . .
H11A H 0.1917 0.4352 0.1850 0.201 Uiso 1 1 calc R . .
H11B H 0.1247 0.3604 0.1737 0.201 Uiso 1 1 calc R . .
H11C H 0.2345 0.3601 0.2332 0.201 Uiso 1 1 calc R . .
C121 C 0.1287(3) 0.2656(2) 0.5573(3) 0.0762(14) Uani 1 1 d D A .
H12D H 0.1141 0.2250 0.6012 0.091 Uiso 1 1 calc R . .
H12E H 0.1590 0.2428 0.5021 0.091 Uiso 1 1 calc R . .
C122 C 0.2106(4) 0.3171(3) 0.6048(5) 0.114(2) Uani 1 1 d D . .
H12F H 0.1942 0.3222 0.6712 0.137 Uiso 0.615(11) 1 calc PR A 1
H12G H 0.2019 0.3668 0.5758 0.137 Uiso 0.615(11) 1 calc PR A 1
H12H H 0.1762 0.3533 0.6449 0.137 Uiso 0.385(11) 1 calc PR A 2
H12I H 0.2472 0.3450 0.5570 0.137 Uiso 0.385(11) 1 calc PR A 2
C123 C 0.3269(5) 0.2953(5) 0.6026(7) 0.132(5) Uani 0.615(11) 1 d PD A 1
H12A H 0.3486 0.2988 0.5376 0.159 Uiso 0.615(11) 1 calc PR A 1
H12B H 0.3699 0.3307 0.6414 0.159 Uiso 0.615(11) 1 calc PR A 1
C124 C 0.3467(8) 0.2166(5) 0.6390(8) 0.140(5) Uani 0.615(11) 1 d PD A 1
H12C H 0.4129 0.1982 0.6169 0.209 Uiso 0.615(11) 1 calc PR A 1
H12J H 0.2895 0.1841 0.6158 0.209 Uiso 0.615(11) 1 calc PR A 1
H12K H 0.3505 0.2169 0.7075 0.209 Uiso 0.615(11) 1 calc PR A 1
C125 C 0.2912(8) 0.2690(10) 0.6658(10) 0.236(16) Uiso 0.385(11) 1 d PD A 2
H12L H 0.2992 0.2900 0.7297 0.284 Uiso 0.385(11) 1 calc PR A 2
H12M H 0.2642 0.2177 0.6705 0.284 Uiso 0.385(11) 1 calc PR A 2
C126 C 0.3989(9) 0.2673(11) 0.6225(12) 0.129(7) Uiso 0.385(11) 1 d PD A 2
H12N H 0.4497 0.2418 0.6653 0.193 Uiso 0.385(11) 1 calc PR A 2
H12O H 0.4226 0.3183 0.6123 0.193 Uiso 0.385(11) 1 calc PR A 2
H12P H 0.3928 0.2409 0.5627 0.193 Uiso 0.385(11) 1 calc PR A 2
C131 C -0.0266(3) 0.3398(2) 0.6088(3) 0.0614(11) Uani 1 1 d . . .
H13D H 0.0234 0.3769 0.6363 0.074 Uiso 1 1 calc R . .
H13E H -0.0898 0.3672 0.5850 0.074 Uiso 1 1 calc R . .
C132 C -0.0576(4) 0.2886(2) 0.6865(3) 0.0710(12) Uani 1 1 d . . .
H13F H 0.0038 0.2590 0.7095 0.085 Uiso 1 1 calc R . .
H13G H -0.1123 0.2537 0.6617 0.085 Uiso 1 1 calc R . .
C133 C -0.0994(4) 0.3336(3) 0.7683(3) 0.0808(13) Uani 1 1 d . . .
H13H H -0.0439 0.3677 0.7933 0.097 Uiso 1 1 calc R . .
H13I H -0.1593 0.3642 0.7443 0.097 Uiso 1 1 calc R . .
C134 C -0.1341(5) 0.2846(3) 0.8478(4) 0.1086(19) Uani 1 1 d . . .
H13A H -0.1721 0.3149 0.8914 0.163 Uiso 1 1 calc R . .
H13B H -0.0726 0.2625 0.8809 0.163 Uiso 1 1 calc R . .
H13C H -0.1800 0.2451 0.8220 0.163 Uiso 1 1 calc R . .
C141 C -0.0485(4) 0.2410(2) 0.4812(3) 0.0729(13) Uani 1 1 d . . .
H14D H -0.0145 0.2204 0.4266 0.087 Uiso 1 1 calc R . .
H14E H -0.0520 0.2005 0.5277 0.087 Uiso 1 1 calc R . .
C142 C -0.1595(4) 0.2625(3) 0.4495(4) 0.0967(16) Uani 1 1 d D B .
H14F H -0.1598 0.2957 0.3944 0.116 Uiso 1 1 calc R . .
H14G H -0.1937 0.2885 0.5003 0.116 Uiso 1 1 calc R . .
C143 C -0.2180(5) 0.1883(4) 0.4239(5) 0.144(3) Uani 1 1 d D . .
H14H H -0.1912 0.1679 0.3658 0.173 Uiso 0.758(16) 1 calc PR B 1
H14I H -0.2030 0.1516 0.4744 0.173 Uiso 0.758(16) 1 calc PR B 1
H14J H -0.2438 0.1898 0.3574 0.173 Uiso 0.242(16) 1 calc PR B 2
H14K H -0.1683 0.1463 0.4319 0.173 Uiso 0.242(16) 1 calc PR B 2
C144 C -0.3350(5) 0.1991(5) 0.4100(8) 0.124(4) Uani 0.758(16) 1 d PD B 1
H14L H -0.3502 0.2361 0.3608 0.186 Uiso 0.758(16) 1 calc PR B 1
H14M H -0.3625 0.2164 0.4685 0.186 Uiso 0.758(16) 1 calc PR B 1
H14N H -0.3682 0.1518 0.3916 0.186 Uiso 0.758(16) 1 calc PR B 1
C145 C -0.3109(17) 0.1751(11) 0.4854(18) 0.095(10) Uiso 0.242(16) 1 d PD B 2
H14O H -0.3574 0.2184 0.4815 0.143 Uiso 0.242(16) 1 calc PR B 2
H14P H -0.2848 0.1677 0.5504 0.143 Uiso 0.242(16) 1 calc PR B 2
H14Q H -0.3497 0.1309 0.4633 0.143 Uiso 0.242(16) 1 calc PR B 2
H1 H 0.935(3) 0.509(2) 0.1958(10) 0.077(17) Uiso 1 1 d D . .
H2 H 0.353(6) 0.679(4) 0.323(2) 0.20(4) Uiso 1 1 d D . .
O03 O 0.4660(11) 0.4177(7) 0.0969(11) 0.060(5) Uiso 0.236(11) 1 d P . .
O04 O 0.4004(13) 0.4241(8) 0.1667(11) 0.066(6) Uiso 0.236(11) 1 d P . .
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 O3 100.6(2) . . ?
O1 V1 O2 102.5(2) . . ?
O3 V1 O2 42.56(12) . . ?
O1 V1 O04 21.4(4) . . ?
O3 V1 O04 113.5(4) . . ?
O2 V1 O04 100.1(4) . . ?
O1 V1 O03 20.3(4) . . ?
O3 V1 O03 99.9(4) . . ?
O2 V1 O03 115.8(4) . . ?
O04 V1 O03 39.2(6) . . ?
O1 V1 O7 92.98(19) . . ?
O3 V1 O7 156.25(12) . . ?
O2 V1 O7 151.70(12) . . ?
O04 V1 O7 85.7(4) . . ?
O03 V1 O7 86.2(4) . . ?
O1 V1 N1 96.66(19) . . ?
O3 V1 N1 79.46(12) . . ?
O2 V1 N1 121.08(13) . . ?
O04 V1 N1 115.0(5) . . ?
O03 V1 N1 76.6(4) . . ?
O7 V1 N1 79.67(10) . . ?
O1 V1 N2 99.5(2) . . ?
O3 V1 N2 120.12(12) . . ?
O2 V1 N2 78.14(13) . . ?
O04 V1 N2 78.2(5) . . ?
O03 V1 N2 116.2(4) . . ?
O7 V1 N2 76.00(11) . . ?
N1 V1 N2 151.34(11) . . ?
O1 V1 O4 170.21(19) . . ?
O3 V1 O4 84.04(12) . . ?
O2 V1 O4 86.79(12) . . ?
O04 V1 O4 160.3(5) . . ?
O03 V1 O4 150.7(4) . . ?
O7 V1 O4 79.88(10) . . ?
N1 V1 O4 75.59(10) . . ?
N2 V1 O4 85.37(10) . . ?
O04 O1 O03 120.2(19) . . ?
O04 O1 V1 110.8(12) . . ?
O03 O1 V1 115.2(11) . . ?
O3 O2 V1 68.15(18) . . ?
O2 O3 V1 69.29(19) . . ?
C6 O4 V1 114.8(2) . . ?
C4 O6 H1 106(3) . . ?
C12 O7 V1 118.8(2) . . ?
C10 O9 H2 104(6) . . ?
C1 N1 C5 119.9(3) . . ?
C1 N1 V1 126.0(2) . . ?
C5 N1 V1 114.0(2) . . ?
C7 N2 C11 118.4(3) . . ?
C7 N2 V1 127.6(3) . . ?
C11 N2 V1 114.0(2) . . ?
N1 C1 C2 120.7(4) . . ?
N1 C1 H1A 119.7 . . ?
C2 C1 H1A 119.7 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
O6 C4 C3 120.1(4) . . ?
O6 C4 C5 120.8(4) . . ?
C3 C4 C5 119.1(4) . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 116.3(3) . . ?
C4 C5 C6 122.5(3) . . ?
O5 C6 O4 125.2(4) . . ?
O5 C6 C5 118.6(4) . . ?
O4 C6 C5 116.2(3) . . ?
N2 C7 C8 121.6(4) . . ?
N2 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
O9 C10 C9 120.5(4) . . ?
O9 C10 C11 120.7(4) . . ?
C9 C10 C11 118.8(4) . . ?
N2 C11 C10 122.1(3) . . ?
N2 C11 C12 115.3(3) . . ?
C10 C11 C12 122.6(4) . . ?
O8 C12 O7 125.3(4) . . ?
O8 C12 C11 118.8(4) . . ?
O7 C12 C11 115.9(3) . . ?
C131 N3 C111 106.0(3) . . ?
C131 N3 C141 111.1(3) . . ?
C111 N3 C141 111.7(3) . . ?
C131 N3 C121 110.1(3) . . ?
C111 N3 C121 111.1(3) . . ?
C141 N3 C121 106.9(3) . . ?
C112 C111 N3 115.1(3) . . ?
C112 C111 H11D 108.5 . . ?
N3 C111 H11D 108.5 . . ?
C112 C111 H11E 108.5 . . ?
N3 C111 H11E 108.5 . . ?
H11D C111 H11E 107.5 . . ?
C113 C112 C111 111.9(4) . . ?
C113 C112 H11F 109.2 . . ?
C111 C112 H11F 109.2 . . ?
C113 C112 H11G 109.2 . . ?
C111 C112 H11G 109.2 . . ?
H11F C112 H11G 107.9 . . ?
C112 C113 C114 114.5(5) . . ?
C112 C113 H11H 108.6 . . ?
C114 C113 H11H 108.6 . . ?
C112 C113 H11I 108.6 . . ?
C114 C113 H11I 108.6 . . ?
H11H C113 H11I 107.6 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C122 C121 N3 115.6(4) . . ?
C122 C121 H12D 108.4 . . ?
N3 C121 H12D 108.4 . . ?
C122 C121 H12E 108.4 . . ?
N3 C121 H12E 108.4 . . ?
H12D C121 H12E 107.5 . . ?
C121 C122 C123 118.3(5) . . ?
C121 C122 C125 108.9(7) . . ?
C123 C122 C125 43.0(6) . . ?
C121 C122 H12F 107.7 . . ?
C123 C122 H12F 107.7 . . ?
C125 C122 H12F 71.8 . . ?
C121 C122 H12G 107.7 . . ?
C123 C122 H12G 107.7 . . ?
C125 C122 H12G 141.6 . . ?
H12F C122 H12G 107.1 . . ?
C121 C122 H12H 109.9 . . ?
C123 C122 H12H 130.1 . . ?
C125 C122 H12H 109.9 . . ?
H12F C122 H12H 41.7 . . ?
H12G C122 H12H 66.8 . . ?
C121 C122 H12I 109.9 . . ?
C123 C122 H12I 67.4 . . ?
C125 C122 H12I 109.9 . . ?
H12F C122 H12I 138.9 . . ?
H12G C122 H12I 45.3 . . ?
H12H C122 H12I 108.3 . . ?
C124 C123 C122 111.7(6) . . ?
C124 C123 H12A 109.3 . . ?
C122 C123 H12A 109.3 . . ?
C124 C123 H12B 109.3 . . ?
C122 C123 H12B 109.3 . . ?
H12A C123 H12B 107.9 . . ?
C126 C125 C122 111.2(7) . . ?
C126 C125 H12L 109.4 . . ?
C122 C125 H12L 109.4 . . ?
C126 C125 H12M 109.4 . . ?
C122 C125 H12M 109.4 . . ?
H12L C125 H12M 108.0 . . ?
C125 C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C125 C126 H12P 109.5 . . ?
H12N C126 H12P 109.5 . . ?
H12O C126 H12P 109.5 . . ?
C132 C131 N3 116.8(3) . . ?
C132 C131 H13D 108.1 . . ?
N3 C131 H13D 108.1 . . ?
C132 C131 H13E 108.1 . . ?
N3 C131 H13E 108.1 . . ?
H13D C131 H13E 107.3 . . ?
C131 C132 C133 110.8(4) . . ?
C131 C132 H13F 109.5 . . ?
C133 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
C133 C132 H13G 109.5 . . ?
H13F C132 H13G 108.1 . . ?
C134 C133 C132 113.1(4) . . ?
C134 C133 H13H 109.0 . . ?
C132 C133 H13H 109.0 . . ?
C134 C133 H13I 109.0 . . ?
C132 C133 H13I 109.0 . . ?
H13H C133 H13I 107.8 . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C142 C141 N3 117.2(3) . . ?
C142 C141 H14D 108.0 . . ?
N3 C141 H14D 108.0 . . ?
C142 C141 H14E 108.0 . . ?
N3 C141 H14E 108.0 . . ?
H14D C141 H14E 107.2 . . ?
C141 C142 C143 106.2(4) . . ?
C141 C142 H14F 110.5 . . ?
C143 C142 H14F 110.5 . . ?
C141 C142 H14G 110.5 . . ?
C143 C142 H14G 110.5 . . ?
H14F C142 H14G 108.7 . . ?
C144 C143 C145 45.7(10) . . ?
C144 C143 C142 112.2(5) . . ?
C145 C143 C142 111.8(7) . . ?
C144 C143 H14H 109.2 . . ?
C145 C143 H14H 138.0 . . ?
C142 C143 H14H 109.2 . . ?
C144 C143 H14I 109.2 . . ?
C145 C143 H14I 66.5 . . ?
C142 C143 H14I 109.2 . . ?
H14H C143 H14I 107.9 . . ?
C144 C143 H14J 66.4 . . ?
C145 C143 H14J 109.2 . . ?
C142 C143 H14J 109.2 . . ?
H14H C143 H14J 46.7 . . ?
H14I C143 H14J 139.6 . . ?
C144 C143 H14K 137.6 . . ?
C145 C143 H14K 109.3 . . ?
C142 C143 H14K 109.2 . . ?
H14H C143 H14K 64.0 . . ?
H14I C143 H14K 46.5 . . ?
H14J C143 H14K 107.9 . . ?
C143 C144 H14L 109.5 . . ?
C143 C144 H14M 109.5 . . ?
C143 C144 H14N 109.5 . . ?
C143 C145 H14O 109.5 . . ?
C143 C145 H14P 109.5 . . ?
H14O C145 H14P 109.5 . . ?
C143 C145 H14Q 109.5 . . ?
H14O C145 H14Q 109.5 . . ?
H14P C145 H14Q 109.5 . . ?
O1 O03 O04 29.8(10) . . ?
O1 O03 V1 44.5(9) . . ?
O04 O03 V1 68.5(8) . . ?
O1 O04 O03 30.0(10) . . ?
O1 O04 V1 47.8(10) . . ?
O03 O04 V1 72.3(9) . . ?
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 1.543(5) . ?
V1 O3 1.855(3) . ?
V1 O2 1.869(3) . ?
V1 O04 1.947(15) . ?
V1 O03 1.993(14) . ?
V1 O7 2.091(3) . ?
V1 N1 2.129(3) . ?
V1 N2 2.139(3) . ?
V1 O4 2.180(3) . ?
O1 O04 0.760(14) . ?
O1 O03 0.765(13) . ?
O2 O3 1.352(4) . ?
O4 C6 1.264(4) . ?
O5 C6 1.251(4) . ?
O6 C4 1.339(4) . ?
O6 H1 0.816(10) . ?
O7 C12 1.255(4) . ?
O8 C12 1.245(4) . ?
O9 C10 1.346(5) . ?
O9 H2 0.822(11) . ?
N1 C1 1.324(4) . ?
N1 C5 1.346(4) . ?
N2 C7 1.340(4) . ?
N2 C11 1.342(4) . ?
C1 C2 1.385(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.366(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.375(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(5) . ?
C5 C6 1.483(5) . ?
C7 C8 1.378(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.358(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.378(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.386(5) . ?
C11 C12 1.482(5) . ?
N3 C131 1.515(4) . ?
N3 C111 1.517(5) . ?
N3 C141 1.521(5) . ?
N3 C121 1.526(5) . ?
C111 C112 1.516(6) . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C112 C113 1.475(6) . ?
C112 H11F 0.9700 . ?
C112 H11G 0.9700 . ?
C113 C114 1.493(7) . ?
C113 H11H 0.9700 . ?
C113 H11I 0.9700 . ?
C114 H11A 0.9600 . ?
C114 H11B 0.9600 . ?
C114 H11C 0.9600 . ?
C121 C122 1.497(6) . ?
C121 H12D 0.9700 . ?
C121 H12E 0.9700 . ?
C122 C123 1.512(5) . ?
C122 C125 1.538(5) . ?
C122 H12F 0.9700 . ?
C122 H12G 0.9700 . ?
C122 H12H 0.9700 . ?
C122 H12I 0.9700 . ?
C123 C124 1.495(5) . ?
C123 H12A 0.9700 . ?
C123 H12B 0.9700 . ?
C124 H12C 0.9600 . ?
C124 H12J 0.9600 . ?
C124 H12K 0.9600 . ?
C125 C126 1.516(5) . ?
C125 H12L 0.9700 . ?
C125 H12M 0.9700 . ?
C126 H12N 0.9600 . ?
C126 H12O 0.9600 . ?
C126 H12P 0.9600 . ?
C131 C132 1.486(5) . ?
C131 H13D 0.9700 . ?
C131 H13E 0.9700 . ?
C132 C133 1.516(5) . ?
C132 H13F 0.9700 . ?
C132 H13G 0.9700 . ?
C133 C134 1.496(6) . ?
C133 H13H 0.9700 . ?
C133 H13I 0.9700 . ?
C134 H13A 0.9600 . ?
C134 H13B 0.9600 . ?
C134 H13C 0.9600 . ?
C141 C142 1.487(6) . ?
C141 H14D 0.9700 . ?
C141 H14E 0.9700 . ?
C142 C143 1.533(6) . ?
C142 H14F 0.9700 . ?
C142 H14G 0.9700 . ?
C143 C144 1.483(5) . ?
C143 C145 1.511(5) . ?
C143 H14H 0.9700 . ?
C143 H14I 0.9700 . ?
C143 H14J 0.9700 . ?
C143 H14K 0.9700 . ?
C144 H14L 0.9600 . ?
C144 H14M 0.9600 . ?
C144 H14N 0.9600 . ?
C145 H14O 0.9600 . ?
C145 H14P 0.9600 . ?
C145 H14Q 0.9600 . ?
O03 O04 1.32(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H1 O5 0.816(10) 1.82(2) 2.569(4) 152(4) .
O9 H2 O8 0.822(11) 1.82(4) 2.570(4) 151(8) .
