#------------------------------------------------------------------------------
#$Date: 2015-08-19 10:06:45 +0300 (Wed, 19 Aug 2015) $
#$Revision: 153517 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/18/7221825.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_7221825
loop_
_publ_author_name
'Díaz-Urrutia, Christian'
'Chen, Wei-Ching'
'Crites, Charles-Oneil'
'Daccache, Jennifer'
'Korobkov, Ilia'
'Baker, R. Tom'
_publ_section_title
;
 Towards lignin valorisation: comparing homogeneous catalysts for the
 aerobic oxidation and depolymerisation of organosolv lignin
;
_journal_issue                   86
_journal_name_full               'RSC Adv.'
_journal_page_first              70502
_journal_paper_doi               10.1039/C5RA15694G
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C76 H106 N6 O7 V2'
_chemical_formula_weight         1317.54
_chemical_name_systematic        'Bimetallic oxovanadiumV'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-30 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6928(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6421(4)
_cell_length_b                   17.5486(4)
_cell_length_c                   15.7326(4)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.46
_cell_volume                     3701.74(16)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49319
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         9146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0543P)²+1.7484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8127
_reflns_number_total             9146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra15694g2.cif
_cod_data_source_block           tb152
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               7221825
_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_min   0.930
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
V1 V 0.45212(2) 0.92653(2) 0.54978(2) 0.01643(6) Uani 1 1 d . . .
O1 O 0.5000 1.0000 0.5000 0.0215(2) Uani 1 2 d S . P
O2 O 0.57191(6) 0.91651(5) 0.65445(6) 0.02091(18) Uani 1 1 d . . .
O3 O 0.32033(6) 0.94156(5) 0.46916(6) 0.02159(18) Uani 1 1 d . . .
O4 O 0.46403(7) 0.84742(5) 0.50266(6) 0.02416(19) Uani 1 1 d . . .
N1 N 0.41591(7) 1.02227(6) 0.63680(7) 0.01665(19) Uani 1 1 d . . .
N2 N 0.39308(8) 0.86817(6) 0.64244(7) 0.0217(2) Uani 1 1 d . . .
N3 N 0.5324(2) 0.8753(2) 1.0776(2) 0.1238(12) Uani 1 1 d . . .
C1 C 0.51117(9) 1.06162(7) 0.69366(8) 0.0194(2) Uani 1 1 d . . .
H1A H 0.4959 1.1053 0.7257 0.023 Uiso 1 1 calc R U .
H1B H 0.5399 1.0825 0.6513 0.023 Uiso 1 1 calc R U .
C2 C 0.61905(9) 0.94406(7) 0.73959(8) 0.0198(2) Uani 1 1 d . . .
C3 C 0.58903(9) 1.01288(7) 0.76538(8) 0.0202(2) Uani 1 1 d . . .
C4 C 0.63958(9) 1.04144(8) 0.85481(8) 0.0238(2) Uani 1 1 d . . .
H4A H 0.6165 1.0870 0.8723 0.029 Uiso 1 1 calc R U .
C5 C 0.72301(10) 1.00484(8) 0.91904(9) 0.0272(3) Uani 1 1 d . . .
C6 C 0.75170(10) 0.93632(8) 0.89149(9) 0.0279(3) Uani 1 1 d . . .
H6A H 0.8081 0.9105 0.9350 0.033 Uiso 1 1 calc R U .
C7 C 0.70259(10) 0.90382(8) 0.80432(9) 0.0239(2) Uani 1 1 d . . .
C8 C 0.78301(11) 1.03726(9) 1.01625(9) 0.0335(3) Uani 1 1 d . . .
C9 C 0.89283(14) 1.04319(16) 1.03258(14) 0.0618(6) Uani 1 1 d . . .
H9A H 0.8998 1.0776 0.9865 0.093 Uiso 1 1 calc R U .
H9B H 0.9180 0.9926 1.0267 0.093 Uiso 1 1 calc R U .
H9C H 0.9312 1.0632 1.0950 0.093 Uiso 1 1 calc R U .
C10 C 0.74595(16) 1.11582(11) 1.02941(12) 0.0523(5) Uani 1 1 d . . .
H10A H 0.7522 1.1513 0.9840 0.078 Uiso 1 1 calc R U .
H10B H 0.7860 1.1342 1.0923 0.078 Uiso 1 1 calc R U .
H10C H 0.6759 1.1124 1.0204 0.078 Uiso 1 1 calc R U .
C11 C 0.77321(17) 0.98403(12) 1.08941(11) 0.0535(5) Uani 1 1 d . . .
H11A H 0.8114 1.0048 1.1515 0.080 Uiso 1 1 calc R U .
H11B H 0.7991 0.9335 1.0843 0.080 Uiso 1 1 calc R U .
H11C H 0.7028 0.9798 1.0792 0.080 Uiso 1 1 calc R U .
C12 C 0.73806(11) 0.82930(8) 0.77653(9) 0.0289(3) Uani 1 1 d . . .
C13 C 0.65502(14) 0.76905(9) 0.74838(13) 0.0438(4) Uani 1 1 d . . .
H13A H 0.5957 0.7886 0.6970 0.066 Uiso 1 1 calc R U .
H13B H 0.6384 0.7576 0.8015 0.066 Uiso 1 1 calc R U .
H13C H 0.6779 0.7225 0.7286 0.066 Uiso 1 1 calc R U .
C14 C 0.76730(13) 0.84328(10) 0.69450(12) 0.0417(4) Uani 1 1 d . . .
H14A H 0.8204 0.8816 0.7119 0.063 Uiso 1 1 calc R U .
H14B H 0.7091 0.8616 0.6411 0.063 Uiso 1 1 calc R U .
H14C H 0.7911 0.7956 0.6781 0.063 Uiso 1 1 calc R U .
C15 C 0.82850(15) 0.79609(12) 0.85650(13) 0.0545(5) Uani 1 1 d . . .
H15A H 0.8831 0.8333 0.8762 0.082 Uiso 1 1 calc R U .
H15B H 0.8500 0.7493 0.8358 0.082 Uiso 1 1 calc R U .
H15C H 0.8105 0.7844 0.9087 0.082 Uiso 1 1 calc R U .
C16 C 0.35112(9) 1.08059(6) 0.57121(8) 0.0183(2) Uani 1 1 d . . .
H16A H 0.3867 1.1010 0.5343 0.022 Uiso 1 1 calc R U .
H16B H 0.3414 1.1233 0.6079 0.022 Uiso 1 1 calc R U .
C17 C 0.24158(8) 0.98546(7) 0.45436(8) 0.0180(2) Uani 1 1 d . . .
C18 C 0.25016(9) 1.05272(7) 0.50533(8) 0.0179(2) Uani 1 1 d . . .
C19 C 0.16627(9) 1.09801(7) 0.48770(8) 0.0195(2) Uani 1 1 d . . .
H19A H 0.1723 1.1426 0.5238 0.023 Uiso 1 1 calc R U .
C20 C 0.07398(9) 1.07948(7) 0.41856(8) 0.0191(2) Uani 1 1 d . . .
C21 C 0.06800(9) 1.01237(7) 0.36843(8) 0.0210(2) Uani 1 1 d . . .
H21A H 0.0054 0.9992 0.3209 0.025 Uiso 1 1 calc R U .
C22 C 0.14815(9) 0.96403(7) 0.38412(8) 0.0194(2) Uani 1 1 d . . .
C23 C -0.01961(9) 1.12868(7) 0.39355(9) 0.0223(2) Uani 1 1 d . . .
C24 C -0.00042(12) 1.19967(10) 0.45412(12) 0.0428(4) Uani 1 1 d . . .
H24A H 0.0223 1.1846 0.5194 0.064 Uiso 1 1 calc R U .
H24B H -0.0622 1.2292 0.4360 0.064 Uiso 1 1 calc R U .
H24C H 0.0510 1.2309 0.4460 0.064 Uiso 1 1 calc R U .
C25 C -0.10257(11) 1.08209(10) 0.40441(13) 0.0382(4) Uani 1 1 d . . .
H25A H -0.0807 1.0652 0.4690 0.057 Uiso 1 1 calc R U .
H25B H -0.1177 1.0375 0.3635 0.057 Uiso 1 1 calc R U .
H25C H -0.1625 1.1137 0.3878 0.057 Uiso 1 1 calc R U .
C26 C -0.05532(12) 1.15445(9) 0.29238(10) 0.0356(3) Uani 1 1 d . . .
H26A H -0.1153 1.1858 0.2761 0.053 Uiso 1 1 calc R U .
H26B H -0.0707 1.1096 0.2518 0.053 Uiso 1 1 calc R U .
H26C H -0.0028 1.1843 0.2844 0.053 Uiso 1 1 calc R U .
C27 C 0.13792(10) 0.89139(7) 0.32643(9) 0.0246(3) Uani 1 1 d . . .
C28 C 0.03030(12) 0.87894(10) 0.25681(13) 0.0462(4) Uani 1 1 d . . .
H28A H -0.0132 0.8738 0.2903 0.069 Uiso 1 1 calc R U .
H28B H 0.0266 0.8324 0.2211 0.069 Uiso 1 1 calc R U .
H28C H 0.0086 0.9226 0.2145 0.069 Uiso 1 1 calc R U .
C29 C 0.20335(13) 0.89840(10) 0.27090(11) 0.0402(4) Uani 1 1 d . . .
H29A H 0.1970 0.8520 0.2343 0.060 Uiso 1 1 calc R U .
H29B H 0.2731 0.9053 0.3138 0.060 Uiso 1 1 calc R U .
H29C H 0.1815 0.9424 0.2292 0.060 Uiso 1 1 calc R U .
C30 C 0.17003(12) 0.82129(8) 0.38973(11) 0.0352(3) Uani 1 1 d . . .
H30A H 0.1280 0.8167 0.4248 0.053 Uiso 1 1 calc R U .
H30B H 0.2399 0.8269 0.4330 0.053 Uiso 1 1 calc R U .
H30C H 0.1626 0.7755 0.3519 0.053 Uiso 1 1 calc R U .
C31 C 0.36856(9) 0.99279(7) 0.69715(8) 0.0210(2) Uani 1 1 d . . .
H31A H 0.2972 1.0073 0.6706 0.025 Uiso 1 1 calc R U .
H31B H 0.4005 1.0168 0.7591 0.025 Uiso 1 1 calc R U .
C32 C 0.37682(9) 0.90788(7) 0.70787(9) 0.0220(2) Uani 1 1 d . . .
C33 C 0.35996(11) 0.87220(9) 0.77926(10) 0.0323(3) Uani 1 1 d . . .
H33A H 0.3526 0.9015 0.8269 0.039 Uiso 1 1 calc R U .
C34 C 0.35410(13) 0.79361(9) 0.78003(12) 0.0397(4) Uani 1 1 d . . .
H34A H 0.3418 0.7681 0.8277 0.048 Uiso 1 1 calc R U .
C35 C 0.36645(12) 0.75286(9) 0.71041(12) 0.0375(3) Uani 1 1 d . . .
H35A H 0.3605 0.6989 0.7082 0.045 Uiso 1 1 calc R U .
C36 C 0.38746(11) 0.79143(8) 0.64411(10) 0.0297(3) Uani 1 1 d . . .
H36A H 0.3984 0.7629 0.5977 0.036 Uiso 1 1 calc R U .
C37 C 0.56304(18) 0.84287(16) 1.03398(18) 0.0679(6) Uani 1 1 d . . .
C38 C 0.60349(19) 0.79957(15) 0.98046(18) 0.0701(6) Uani 1 1 d . . .
H38A H 0.6725 0.7854 1.0195 0.105 Uiso 1 1 calc R U .
H38B H 0.6022 0.8302 0.9279 0.105 Uiso 1 1 calc R U .
H38C H 0.5636 0.7534 0.9573 0.105 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_3
O4 V1 O1 106.52(4) .
O4 V1 O3 94.76(4) .
O1 V1 O3 94.66(3) .
O4 V1 O2 95.00(4) .
O1 V1 O2 93.40(3) .
O3 V1 O2 165.04(4) .
O4 V1 N2 92.70(4) .
O1 V1 N2 160.52(3) .
O3 V1 N2 86.67(4) .
O2 V1 N2 81.57(4) .
O4 V1 N1 165.76(4) .
O1 V1 N1 87.70(3) .
O3 V1 N1 83.16(4) .
O2 V1 N1 84.60(4) .
N2 V1 N1 73.14(4) .
V1 O1 V1 180.0 3_676
C2 O2 V1 141.06(8) .
C17 O3 V1 142.64(8) .
C31 N1 C1 110.16(9) .
C31 N1 C16 110.66(9) .
C1 N1 C16 106.20(9) .
C31 N1 V1 113.40(7) .
C1 N1 V1 107.71(7) .
C16 N1 V1 108.42(7) .
C32 N2 C36 118.19(12) .
C32 N2 V1 120.00(8) .
C36 N2 V1 121.03(9) .
N1 C1 C3 115.50(10) .
O2 C2 C3 120.68(10) .
O2 C2 C7 119.32(11) .
C3 C2 C7 119.97(11) .
C4 C3 C2 120.11(11) .
C4 C3 C1 119.14(11) .
C2 C3 C1 120.26(10) .
C5 C4 C3 121.51(12) .
C4 C5 C6 117.22(12) .
C4 C5 C8 122.48(13) .
C6 C5 C8 120.31(12) .
C7 C6 C5 123.92(12) .
C6 C7 C2 117.20(12) .
C6 C7 C12 122.07(11) .
C2 C7 C12 120.69(11) .
C10 C8 C9 108.88(17) .
C10 C8 C11 107.63(15) .
C9 C8 C11 108.97(16) .
C10 C8 C5 112.20(12) .
C9 C8 C5 109.60(13) .
C11 C8 C5 109.48(13) .
C15 C12 C14 108.12(14) .
C15 C12 C7 111.77(12) .
C14 C12 C7 110.14(12) .
C15 C12 C13 107.36(14) .
C14 C12 C13 108.88(13) .
C7 C12 C13 110.46(12) .
N1 C16 C18 115.39(9) .
O3 C17 C18 121.05(10) .
O3 C17 C22 118.67(10) .
C18 C17 C22 120.27(10) .
C19 C18 C17 119.74(11) .
C19 C18 C16 119.65(10) .
C17 C18 C16 120.27(10) .
C20 C19 C18 121.60(11) .
C19 C20 C21 117.28(11) .
C19 C20 C23 123.86(11) .
C21 C20 C23 118.85(10) .
C22 C21 C20 123.85(11) .
C21 C22 C17 117.23(10) .
C21 C22 C27 121.82(11) .
C17 C22 C27 120.92(11) .
C24 C23 C25 108.80(13) .
C24 C23 C26 107.99(12) .
C25 C23 C26 108.61(12) .
C24 C23 C20 112.28(10) .
C25 C23 C20 109.80(11) .
C26 C23 C20 109.28(11) .
C28 C27 C30 108.00(13) .
C28 C27 C22 111.66(11) .
C30 C27 C22 110.51(11) .
C28 C27 C29 107.57(13) .
C30 C27 C29 109.54(12) .
C22 C27 C29 109.50(11) .
N1 C31 C32 112.53(10) .
N2 C32 C33 121.96(12) .
N2 C32 C31 117.48(11) .
C33 C32 C31 120.35(12) .
C34 C33 C32 119.18(14) .
C35 C34 C33 118.81(14) .
C36 C35 C34 119.12(14) .
N2 C36 C35 122.59(14) .
N3 C37 C38 178.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O4 1.6159(9) .
V1 O1 1.7912(2) .
V1 O3 1.8533(9) .
V1 O2 1.8703(9) .
V1 N2 2.2213(11) .
V1 N1 2.3582(10) .
O1 V1 1.7912(2) 3_676
O2 C2 1.3270(14) .
O3 C17 1.3273(14) .
N1 C31 1.4760(15) .
N1 C1 1.4899(15) .
N1 C16 1.4919(14) .
N2 C32 1.3412(16) .
N2 C36 1.3500(17) .
N3 C37 1.115(4) .
C1 C3 1.5069(16) .
C2 C3 1.3998(17) .
C2 C7 1.4251(16) .
C3 C4 1.3935(17) .
C4 C5 1.3906(18) .
C5 C6 1.399(2) .
C5 C8 1.5345(18) .
C6 C7 1.3894(18) .
C7 C12 1.5341(19) .
C8 C10 1.526(2) .
C8 C9 1.527(2) .
C8 C11 1.533(2) .
C12 C15 1.529(2) .
C12 C14 1.534(2) .
C12 C13 1.536(2) .
C16 C18 1.5057(15) .
C17 C18 1.4039(16) .
C17 C22 1.4209(16) .
C18 C19 1.3941(16) .
C19 C20 1.3906(16) .
C20 C21 1.4003(16) .
C20 C23 1.5314(16) .
C21 C22 1.3876(17) .
C22 C27 1.5367(16) .
C23 C24 1.5243(19) .
C23 C25 1.530(2) .
C23 C26 1.5305(18) .
C27 C28 1.5308(19) .
C27 C30 1.5330(19) .
C27 C29 1.539(2) .
C31 C32 1.4991(17) .
C32 C33 1.3920(19) .
C33 C34 1.382(2) .
C34 C35 1.380(2) .
C35 C36 1.378(2) .
C37 C38 1.428(3) .
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
O4 V1 O2 C2 -163.36(13)
O1 V1 O2 C2 89.71(13)
O3 V1 O2 C2 -32.8(2)
N2 V1 O2 C2 -71.36(13)
N1 V1 O2 C2 2.34(13)
O4 V1 O3 C17 171.89(14)
O1 V1 O3 C17 -81.07(14)
O2 V1 O3 C17 41.3(2)
N2 V1 O3 C17 79.45(14)
N1 V1 O3 C17 6.05(14)
C31 N1 C1 C3 60.34(13)
C16 N1 C1 C3 -179.79(10)
V1 N1 C1 C3 -63.81(11)
V1 O2 C2 C3 -17.5(2)
V1 O2 C2 C7 164.05(10)
O2 C2 C3 C4 -179.57(11)
C7 C2 C3 C4 -1.16(19)
O2 C2 C3 C1 -7.67(18)
C7 C2 C3 C1 170.74(11)
N1 C1 C3 C4 -134.50(12)
N1 C1 C3 C2 53.52(15)
C2 C3 C4 C5 2.9(2)
C1 C3 C4 C5 -169.07(12)
C3 C4 C5 C6 -2.7(2)
C3 C4 C5 C8 176.86(13)
C4 C5 C6 C7 0.7(2)
C8 C5 C6 C7 -178.83(14)
C5 C6 C7 C2 0.9(2)
C5 C6 C7 C12 178.75(13)
O2 C2 C7 C6 177.72(12)
C3 C2 C7 C6 -0.71(19)
O2 C2 C7 C12 -0.12(19)
C3 C2 C7 C12 -178.55(12)
C4 C5 C8 C10 -5.1(2)
C6 C5 C8 C10 174.41(15)
C4 C5 C8 C9 -126.18(18)
C6 C5 C8 C9 53.3(2)
C4 C5 C8 C11 114.34(17)
C6 C5 C8 C11 -66.15(19)
C6 C7 C12 C15 2.2(2)
C2 C7 C12 C15 179.97(15)
C6 C7 C12 C14 -117.97(15)
C2 C7 C12 C14 59.76(17)
C6 C7 C12 C13 121.71(15)
C2 C7 C12 C13 -60.56(17)
C31 N1 C16 C18 -61.20(13)
C1 N1 C16 C18 179.26(10)
V1 N1 C16 C18 63.76(11)
V1 O3 C17 C18 10.7(2)
V1 O3 C17 C22 -170.74(10)
O3 C17 C18 C19 179.47(11)
C22 C17 C18 C19 0.90(18)
O3 C17 C18 C16 6.23(17)
C22 C17 C18 C16 -172.33(11)
N1 C16 C18 C19 137.75(11)
N1 C16 C18 C17 -49.01(15)
C17 C18 C19 C20 -1.91(18)
C16 C18 C19 C20 171.37(11)
C18 C19 C20 C21 1.37(18)
C18 C19 C20 C23 -177.47(12)
C19 C20 C21 C22 0.18(19)
C23 C20 C21 C22 179.07(12)
C20 C21 C22 C17 -1.12(19)
C20 C21 C22 C27 -179.36(12)
O3 C17 C22 C21 -178.04(11)
C18 C17 C22 C21 0.56(17)
O3 C17 C22 C27 0.22(18)
C18 C17 C22 C27 178.82(11)
C19 C20 C23 C24 -0.88(19)
C21 C20 C23 C24 -179.70(13)
C19 C20 C23 C25 -122.05(14)
C21 C20 C23 C25 59.13(16)
C19 C20 C23 C26 118.91(14)
C21 C20 C23 C26 -59.90(15)
C21 C22 C27 C28 -3.18(19)
C17 C22 C27 C28 178.64(13)
C21 C22 C27 C30 -123.41(14)
C17 C22 C27 C30 58.41(16)
C21 C22 C27 C29 115.84(14)
C17 C22 C27 C29 -62.34(16)
C1 N1 C31 C32 -106.58(11)
C16 N1 C31 C32 136.29(10)
V1 N1 C31 C32 14.20(12)
C36 N2 C32 C33 3.52(19)
V1 N2 C32 C33 -166.46(10)
C36 N2 C32 C31 -171.31(12)
V1 N2 C32 C31 18.71(14)
N1 C31 C32 N2 -21.50(15)
N1 C31 C32 C33 163.58(12)
N2 C32 C33 C34 -3.8(2)
C31 C32 C33 C34 170.93(14)
C32 C33 C34 C35 0.8(2)
C33 C34 C35 C36 2.1(3)
C32 N2 C36 C35 -0.4(2)
V1 N2 C36 C35 169.45(12)
C34 C35 C36 N2 -2.4(2)
