#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/42/7034265.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_7034265
loop_
_publ_author_name
'Redshaw, Carl'
'Walton, Mark'
'Michiue, Kenji'
'Chao, Yimin'
'Walton, Alex'
'Elo, Pertti'
'Sumerin, Victor'
'Jiang, Chengying'
'Elsegood, Mark R. J.'
_publ_section_title
;
 Vanadyl calix[6]arene complexes: synthesis, structural studies and
 ethylene homo-(co-)polymerization capability.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12292
_journal_page_last               12303
_journal_paper_doi               10.1039/c5dt00376h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C37 H46 Li N2 O5 V, C2 H3 N'
_chemical_formula_sum            'C39 H49 Li N3 O5 V'
_chemical_formula_weight         697.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2014-10-07 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.879(6)
_cell_angle_beta                 94.563(7)
_cell_angle_gamma                117.961(8)
_cell_formula_units_Z            2
_cell_length_a                   12.0813(7)
_cell_length_b                   12.7544(8)
_cell_length_c                   14.2206(10)
_cell_measurement_reflns_used    17203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.2
_cell_volume                     1925.9(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20767
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.200
_diffrn_source                   'Rotating Anode'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       Plate
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0737
_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)+(0.0956P)²+1.7325P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4354
_reflns_number_total             6765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00376h2.cif
_cod_data_source_block           3.2MeCN
_cod_depositor_comments
;Adding full bibliography for 7034263--7034265.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1925.9(2)
_cod_database_code               7034265
_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   0.973
_shelx_estimated_absorpt_t_max   0.997
_diffrn_reflns_sigmai/neti       0.1097
_shelxl_version_number           2012-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
V1 V 0.27505(6) 0.62393(6) 0.08432(5) 0.0301(2) Uani 1 1 d D
O1 O 0.3557(2) 0.7851(2) 0.0877(2) 0.0312(7) Uani 1 1 d D
O2 O 0.2858(2) 0.5809(2) 0.2044(2) 0.0293(7) Uani 1 1 d D
O3 O 0.4644(3) 0.3529(3) 0.0975(2) 0.0344(7) Uani 1 1 d D
H3 H 0.508(5) 0.346(5) 0.061(4) 0.052(17) Uiso 1 1 d D
O4 O 0.1272(2) 0.5711(3) 0.0395(2) 0.0340(7) Uani 1 1 d D
O5 O 0.3520(2) 0.5803(2) 0.0206(2) 0.0325(7) Uani 1 1 d D
C1 C 0.4853(4) 0.8470(3) 0.1005(3) 0.0280(10) Uani 1 1 d D
C2 C 0.5524(4) 0.8866(3) 0.0201(3) 0.0283(9) Uani 1 1 d D
C3 C 0.6828(4) 0.9609(4) 0.0364(3) 0.0312(10) Uani 1 1 d D
H3A H 0.7294 0.9898 -0.0166 0.037 Uiso 1 1 calc R
C4 C 0.7469(4) 0.9942(4) 0.1259(3) 0.0349(11) Uani 1 1 d D
C5 C 0.6782(4) 0.9465(4) 0.2021(3) 0.0324(10) Uani 1 1 d D
H5 H 0.7209 0.9653 0.2640 0.039 Uiso 1 1 calc R
C6 C 0.5473(4) 0.8712(3) 0.1907(3) 0.0284(10) Uani 1 1 d D
C7 C 0.8907(4) 1.0738(4) 0.1397(4) 0.0441(12) Uani 1 1 d D
C8 C 0.9346(5) 1.1626(7) 0.0646(5) 0.097(3) Uani 1 1 d D
H8A H 0.8955 1.2145 0.0685 0.145 Uiso 1 1 calc R
H8B H 0.9105 1.1204 0.0022 0.145 Uiso 1 1 calc R
H8C H 1.0264 1.2108 0.0742 0.145 Uiso 1 1 calc R
C9 C 0.9333(5) 1.1380(6) 0.2362(5) 0.079(2) Uani 1 1 d D
H9A H 1.0247 1.1893 0.2418 0.119 Uiso 1 1 calc R
H9B H 0.9116 1.0798 0.2848 0.119 Uiso 1 1 calc R
H9C H 0.8913 1.1867 0.2447 0.119 Uiso 1 1 calc R
C10 C 0.9514(5) 0.9919(6) 0.1331(6) 0.090(2) Uani 1 1 d D
H10A H 1.0431 1.0403 0.1364 0.134 Uiso 1 1 calc R
H10B H 0.9204 0.9441 0.0731 0.134 Uiso 1 1 calc R
H10C H 0.9294 0.9393 0.1857 0.134 Uiso 1 1 calc R
C11 C 0.4799(4) 0.8134(4) 0.2764(3) 0.0318(10) Uani 1 1 d D
H11A H 0.3906 0.7953 0.2661 0.038 Uiso 1 1 calc R
H11B H 0.5193 0.8689 0.3329 0.038 Uiso 1 1 calc R
C12 C 0.3937(3) 0.5898(4) 0.2516(3) 0.0275(9) Uani 1 1 d D
C13 C 0.4876(4) 0.6989(4) 0.2926(3) 0.0278(9) Uani 1 1 d D
C14 C 0.5914(4) 0.7024(4) 0.3451(3) 0.0292(10) Uani 1 1 d D
H14 H 0.6530 0.7757 0.3760 0.035 Uiso 1 1 calc R
C15 C 0.6080(4) 0.6017(4) 0.3541(3) 0.0292(10) Uani 1 1 d D
C16 C 0.5152(4) 0.4957(4) 0.3110(3) 0.0283(9) Uani 1 1 d D
H16 H 0.5250 0.4264 0.3167 0.034 Uiso 1 1 calc R
C17 C 0.4073(3) 0.4863(3) 0.2595(3) 0.0264(9) Uani 1 1 d D
C18 C 0.7255(4) 0.6113(4) 0.4130(3) 0.0334(10) Uani 1 1 d D
C19 C 0.8470(5) 0.7201(6) 0.3835(5) 0.0708(18) Uani 1 1 d D
H19A H 0.8410 0.7933 0.3941 0.106 Uiso 1 1 calc R
H19B H 0.8547 0.7091 0.3164 0.106 Uiso 1 1 calc R
H19C H 0.9212 0.7259 0.4215 0.106 Uiso 1 1 calc R
C20 C 0.7178(6) 0.6342(6) 0.5148(4) 0.0686(18) Uani 1 1 d D
H20A H 0.6549 0.5612 0.5399 0.103 Uiso 1 1 calc R
H20B H 0.6934 0.6969 0.5214 0.103 Uiso 1 1 calc R
H20C H 0.8001 0.6594 0.5502 0.103 Uiso 1 1 calc R
C21 C 0.7451(5) 0.5059(6) 0.3957(5) 0.0713(19) Uani 1 1 d D
H21A H 0.8260 0.5203 0.4283 0.107 Uiso 1 1 calc R
H21B H 0.7454 0.4926 0.3277 0.107 Uiso 1 1 calc R
H21C H 0.6769 0.4356 0.4196 0.107 Uiso 1 1 calc R
C22 C 0.3042(4) 0.3711(3) 0.2126(3) 0.0295(10) Uani 1 1 d D
H22A H 0.2875 0.3845 0.1458 0.035 Uiso 1 1 calc R
H22B H 0.2264 0.3498 0.2435 0.035 Uiso 1 1 calc R
C23 C 0.4116(4) 0.2585(4) 0.1532(3) 0.0289(9) Uani 1 1 d D
C24 C 0.3310(4) 0.2664(4) 0.2151(3) 0.0298(10) Uani 1 1 d D
C25 C 0.2774(4) 0.1768(4) 0.2766(3) 0.0291(10) Uani 1 1 d D
H25 H 0.2241 0.1828 0.3197 0.035 Uiso 1 1 calc R
C26 C 0.2982(4) 0.0784(4) 0.2783(3) 0.0310(10) Uani 1 1 d D
C27 C 0.3759(4) 0.0729(4) 0.2129(3) 0.0314(10) Uani 1 1 d D
H27 H 0.3900 0.0057 0.2111 0.038 Uiso 1 1 calc R
C28 C 0.4334(4) 0.1606(4) 0.1506(3) 0.0315(10) Uani 1 1 d D
C29 C 0.2431(4) -0.0192(4) 0.3485(3) 0.0363(11) Uani 1 1 d D
C30 C 0.3518(5) -0.0151(4) 0.4154(4) 0.0455(12) Uani 1 1 d D
H30A H 0.3182 -0.0796 0.4586 0.068 Uiso 1 1 calc R
H30B H 0.3947 0.0615 0.4519 0.068 Uiso 1 1 calc R
H30C H 0.4118 -0.0247 0.3783 0.068 Uiso 1 1 calc R
C31 C 0.1705(4) -0.1410(4) 0.2948(4) 0.0443(12) Uani 1 1 d D
H31A H 0.0993 -0.1439 0.2545 0.067 Uiso 1 1 calc R
H31B H 0.1391 -0.2033 0.3400 0.067 Uiso 1 1 calc R
H31C H 0.2266 -0.1539 0.2555 0.067 Uiso 1 1 calc R
C32 C 0.1536(5) -0.0013(4) 0.4097(4) 0.0471(13) Uani 1 1 d D
H32A H 0.0841 -0.0015 0.3690 0.071 Uiso 1 1 calc R
H32B H 0.1997 0.0750 0.4465 0.071 Uiso 1 1 calc R
H32C H 0.1199 -0.0659 0.4528 0.071 Uiso 1 1 calc R
C33 C 0.5134(4) 0.1477(4) 0.0785(3) 0.0322(10) Uani 1 1 d D
H33A H 0.5917 0.2241 0.0779 0.039 Uiso 1 1 calc R
H33B H 0.5376 0.0866 0.0984 0.039 Uiso 1 1 calc R
Li1 Li -0.0414(7) 0.5341(7) 0.0751(6) 0.0417(19) Uani 1 1 d D
N1 N -0.1210(4) 0.6399(4) 0.0985(3) 0.0464(10) Uani 1 1 d D
C34 C -0.2087(4) 0.6511(4) 0.1030(3) 0.0383(11) Uani 1 1 d D
C35 C -0.3215(4) 0.6640(4) 0.1091(3) 0.0405(11) Uani 1 1 d D
H35A H -0.3961 0.5859 0.0979 0.061 Uiso 1 1 calc R
H35B H -0.3250 0.7172 0.0614 0.061 Uiso 1 1 calc R
H35C H -0.3192 0.6974 0.1722 0.061 Uiso 1 1 calc R
N2 N -0.0315(5) 0.4802(5) 0.2077(4) 0.0646(14) Uani 1 1 d D
C36 C 0.0277(5) 0.4995(5) 0.2799(4) 0.0548(14) Uani 1 1 d D
C37 C 0.0991(5) 0.5245(5) 0.3682(4) 0.0586(15) Uani 1 1 d D
H37A H 0.1842 0.5377 0.3591 0.088 Uiso 1 1 calc R
H37B H 0.0588 0.4572 0.4080 0.088 Uiso 1 1 calc R
H37C H 0.1042 0.5961 0.3991 0.088 Uiso 1 1 calc R
N3 N 0.8653(5) 0.2816(5) 0.4483(4) 0.0705(14) Uani 1 1 d D
C38 C 0.7830(5) 0.2528(5) 0.3891(4) 0.0580(15) Uani 1 1 d D
C39 C 0.6841(5) 0.2200(5) 0.3088(5) 0.0699(19) Uani 1 1 d D
H39A H 0.7172 0.2759 0.2591 0.105 Uiso 1 1 calc R
H39B H 0.6109 0.2234 0.3308 0.105 Uiso 1 1 calc R
H39C H 0.6588 0.1392 0.2836 0.105 Uiso 1 1 calc R
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'
Li Li -0.0003 0.0001 '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
O5 V1 O4 111.55(15) . .
O5 V1 O1 106.49(14) . .
O4 V1 O1 110.49(13) . .
O5 V1 O2 109.12(13) . .
O4 V1 O2 111.66(14) . .
O1 V1 O2 107.32(13) . .
O5 V1 Li1 83.36(17) . 2_565
O4 V1 Li1 28.19(17) . 2_565
O1 V1 Li1 121.56(17) . 2_565
O2 V1 Li1 123.74(17) . 2_565
C1 O1 V1 120.3(2) . .
C12 O2 V1 124.2(2) . .
V1 O4 Li1 128.5(3) . 2_565
V1 O4 Li1 141.9(3) . .
Li1 O4 Li1 87.2(4) 2_565 .
O1 C1 C6 120.1(4) . .
O1 C1 C2 118.6(4) . .
C6 C1 C2 121.3(4) . .
C3 C2 C1 117.0(4) . .
C3 C2 C33 121.5(4) . 2_665
C1 C2 C33 121.5(4) . 2_665
C4 C3 C2 123.3(4) . .
C3 C4 C5 117.4(4) . .
C3 C4 C7 121.2(4) . .
C5 C4 C7 121.2(4) . .
C4 C5 C6 122.1(4) . .
C1 C6 C5 118.5(4) . .
C1 C6 C11 122.2(4) . .
C5 C6 C11 119.2(4) . .
C8 C7 C9 109.7(5) . .
C8 C7 C10 109.5(5) . .
C9 C7 C10 107.2(5) . .
C8 C7 C4 111.2(4) . .
C9 C7 C4 111.8(4) . .
C10 C7 C4 107.3(4) . .
C6 C11 C13 110.0(3) . .
O2 C12 C13 120.8(3) . .
O2 C12 C17 118.8(3) . .
C13 C12 C17 120.4(4) . .
C14 C13 C12 118.8(4) . .
C14 C13 C11 120.3(4) . .
C12 C13 C11 120.8(4) . .
C13 C14 C15 122.1(4) . .
C16 C15 C14 117.7(4) . .
C16 C15 C18 122.6(4) . .
C14 C15 C18 119.7(4) . .
C15 C16 C17 122.7(4) . .
C16 C17 C12 118.2(4) . .
C16 C17 C22 123.5(3) . .
C12 C17 C22 118.4(3) . .
C20 C18 C21 112.8(5) . .
C20 C18 C15 109.5(4) . .
C21 C18 C15 112.4(4) . .
C20 C18 C19 106.9(5) . .
C21 C18 C19 105.1(4) . .
C15 C18 C19 110.0(4) . .
C17 C22 C24 115.6(3) . .
O3 C23 C28 124.4(4) . .
O3 C23 C24 114.7(4) . .
C28 C23 C24 120.9(4) . .
C25 C24 C23 118.4(4) . .
C25 C24 C22 122.0(4) . .
C23 C24 C22 119.6(4) . .
C24 C25 C26 122.9(4) . .
C25 C26 C27 116.3(4) . .
C25 C26 C29 123.4(4) . .
C27 C26 C29 120.3(4) . .
C28 C27 C26 123.3(4) . .
C27 C28 C23 118.0(4) . .
C27 C28 C33 121.0(4) . .
C23 C28 C33 120.9(4) . .
C31 C29 C32 108.5(4) . .
C31 C29 C26 109.9(4) . .
C32 C29 C26 112.2(4) . .
C31 C29 C30 110.1(4) . .
C32 C29 C30 107.4(4) . .
C26 C29 C30 108.7(4) . .
C2 C33 C28 113.4(3) 2_665 .
O4 Li1 O4 92.8(4) 2_565 .
O4 Li1 N1 109.9(4) 2_565 .
O4 Li1 N1 131.4(4) . .
O4 Li1 N2 125.8(5) 2_565 .
O4 Li1 N2 100.4(4) . .
N1 Li1 N2 99.6(4) . .
O4 Li1 Li1 46.4(3) 2_565 2_565
O4 Li1 Li1 46.4(2) . 2_565
N1 Li1 Li1 136.6(6) . 2_565
N2 Li1 Li1 123.7(5) . 2_565
O4 Li1 V1 23.31(13) 2_565 2_565
O4 Li1 V1 115.3(3) . 2_565
N1 Li1 V1 89.3(3) . 2_565
N2 Li1 V1 122.3(4) . 2_565
Li1 Li1 V1 69.1(3) 2_565 2_565
C34 N1 Li1 149.9(4) . .
N1 C34 C35 179.3(5) . .
C36 N2 Li1 146.4(5) . .
N2 C36 C37 179.0(6) . .
N3 C38 C39 176.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O5 1.612(3) .
V1 O4 1.652(3) .
V1 O1 1.814(3) .
V1 O2 1.816(3) .
V1 Li1 3.267(8) 2_565
O1 C1 1.378(4) .
O2 C12 1.372(4) .
O3 C23 1.369(5) .
O4 Li1 1.972(8) 2_565
O4 Li1 1.973(8) .
C1 C6 1.386(6) .
C1 C2 1.414(6) .
C2 C3 1.403(5) .
C2 C33 1.506(6) 2_665
C3 C4 1.385(6) .
C4 C5 1.387(6) .
C4 C7 1.540(6) .
C5 C6 1.408(5) .
C6 C11 1.520(6) .
C7 C8 1.506(8) .
C7 C9 1.509(8) .
C7 C10 1.538(7) .
C11 C13 1.526(5) .
C12 C13 1.398(6) .
C12 C17 1.410(5) .
C13 C14 1.388(5) .
C14 C15 1.396(6) .
C15 C16 1.379(6) .
C15 C18 1.542(5) .
C16 C17 1.395(5) .
C17 C22 1.509(6) .
C18 C20 1.491(7) .
C18 C21 1.491(7) .
C18 C19 1.569(7) .
C22 C24 1.515(5) .
C23 C28 1.392(5) .
C23 C24 1.399(6) .
C24 C25 1.385(6) .
C25 C26 1.391(6) .
C26 C27 1.395(6) .
C26 C29 1.534(6) .
C27 C28 1.385(6) .
C28 C33 1.521(6) .
C29 C31 1.532(7) .
C29 C32 1.534(6) .
C29 C30 1.540(6) .
C33 C2 1.506(6) 2_665
Li1 O4 1.972(8) 2_565
Li1 N1 2.028(9) .
Li1 N2 2.031(10) .
Li1 Li1 2.722(16) 2_565
Li1 V1 3.267(8) 2_565
N1 C34 1.141(5) .
C34 C35 1.455(6) .
N2 C36 1.156(7) .
C36 C37 1.408(8) .
N3 C38 1.161(7) .
C38 C39 1.485(8) .
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
O3 H3 O5 0.80(5) 1.99(5) 2.707(4) 149(5) 2_665
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_4
O5 V1 O1 C1 -43.0(3) . .
O4 V1 O1 C1 -164.3(3) . .
O2 V1 O1 C1 73.8(3) . .
Li1 V1 O1 C1 -135.3(3) 2_565 .
O5 V1 O2 C12 41.7(3) . .
O4 V1 O2 C12 165.5(3) . .
O1 V1 O2 C12 -73.3(3) . .
Li1 V1 O2 C12 136.5(3) 2_565 .
O5 V1 O4 Li1 0.8(4) . 2_565
O1 V1 O4 Li1 119.0(4) . 2_565
O2 V1 O4 Li1 -121.6(4) . 2_565
O5 V1 O4 Li1 156.9(5) . .
O1 V1 O4 Li1 -84.8(5) . .
O2 V1 O4 Li1 34.5(5) . .
Li1 V1 O4 Li1 156.1(5) 2_565 .
V1 O1 C1 C6 -83.4(4) . .
V1 O1 C1 C2 97.7(4) . .
O1 C1 C2 C3 172.8(3) . .
C6 C1 C2 C3 -6.1(6) . .
O1 C1 C2 C33 -6.2(5) . 2_665
C6 C1 C2 C33 175.0(3) . 2_665
C1 C2 C3 C4 1.2(6) . .
C33 C2 C3 C4 -179.8(4) 2_665 .
C2 C3 C4 C5 3.0(6) . .
C2 C3 C4 C7 178.7(4) . .
C3 C4 C5 C6 -2.8(6) . .
C7 C4 C5 C6 -178.4(4) . .
O1 C1 C6 C5 -172.5(3) . .
C2 C1 C6 C5 6.3(6) . .
O1 C1 C6 C11 11.2(5) . .
C2 C1 C6 C11 -169.9(3) . .
C4 C5 C6 C1 -1.8(6) . .
C4 C5 C6 C11 174.6(4) . .
C3 C4 C7 C8 34.1(7) . .
C5 C4 C7 C8 -150.4(5) . .
C3 C4 C7 C9 157.2(5) . .
C5 C4 C7 C9 -27.4(6) . .
C3 C4 C7 C10 -85.6(6) . .
C5 C4 C7 C10 89.9(6) . .
C1 C6 C11 C13 91.2(4) . .
C5 C6 C11 C13 -85.1(4) . .
V1 O2 C12 C13 79.4(4) . .
V1 O2 C12 C17 -101.9(4) . .
O2 C12 C13 C14 175.7(4) . .
C17 C12 C13 C14 -3.1(6) . .
O2 C12 C13 C11 -7.3(6) . .
C17 C12 C13 C11 174.0(4) . .
C6 C11 C13 C14 85.9(5) . .
C6 C11 C13 C12 -91.1(4) . .
C12 C13 C14 C15 3.4(6) . .
C11 C13 C14 C15 -173.7(4) . .
C13 C14 C15 C16 -2.0(6) . .
C13 C14 C15 C18 179.8(4) . .
C14 C15 C16 C17 0.2(6) . .
C18 C15 C16 C17 178.4(4) . .
C15 C16 C17 C12 0.0(6) . .
C15 C16 C17 C22 -179.5(4) . .
O2 C12 C17 C16 -177.3(4) . .
C13 C12 C17 C16 1.4(6) . .
O2 C12 C17 C22 2.2(6) . .
C13 C12 C17 C22 -179.0(4) . .
C16 C15 C18 C20 -109.8(5) . .
C14 C15 C18 C20 68.3(5) . .
C16 C15 C18 C21 16.3(6) . .
C14 C15 C18 C21 -165.5(5) . .
C16 C15 C18 C19 133.0(5) . .
C14 C15 C18 C19 -48.9(6) . .
C16 C17 C22 C24 -6.7(6) . .
C12 C17 C22 C24 173.8(4) . .
O3 C23 C24 C25 -177.5(4) . .
C28 C23 C24 C25 2.8(6) . .
O3 C23 C24 C22 2.8(5) . .
C28 C23 C24 C22 -176.9(4) . .
C17 C22 C24 C25 103.4(5) . .
C17 C22 C24 C23 -77.0(5) . .
C23 C24 C25 C26 -1.4(6) . .
C22 C24 C25 C26 178.3(4) . .
C24 C25 C26 C27 -0.8(6) . .
C24 C25 C26 C29 177.8(4) . .
C25 C26 C27 C28 1.7(6) . .
C29 C26 C27 C28 -176.9(4) . .
C26 C27 C28 C23 -0.4(6) . .
C26 C27 C28 C33 -177.8(4) . .
O3 C23 C28 C27 178.4(4) . .
C24 C23 C28 C27 -1.9(6) . .
O3 C23 C28 C33 -4.2(6) . .
C24 C23 C28 C33 175.5(4) . .
C25 C26 C29 C31 126.0(4) . .
C27 C26 C29 C31 -55.4(5) . .
C25 C26 C29 C32 5.2(6) . .
C27 C26 C29 C32 -176.3(4) . .
C25 C26 C29 C30 -113.5(4) . .
C27 C26 C29 C30 65.1(5) . .
C27 C28 C33 C2 103.2(5) . 2_665
C23 C28 C33 C2 -74.2(5) . 2_665
