#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/42/7124205.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_7124205
loop_
_publ_author_name
'VanGelder, Lauren E.'
'Pratt III, Harry D'
'Anderson, Travis M.'
'Matson, Ellen'
_publ_section_title
;
 Surface functionalization of polyoxovanadium clusters: Generation of
 highly soluble charge carriers for nonaqueous energy storage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05380H
_journal_year                    2019
_chemical_formula_moiety         'C36 H84 O31 V6, 2(C16 H36 N)'
_chemical_formula_sum            'C68 H156 N2 O31 V6'
_chemical_formula_weight         1803.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-09-05
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.12380(10)
_cell_length_b                   17.5194(2)
_cell_length_c                   17.40260(10)
_cell_measurement_reflns_used    22911
_cell_measurement_temperature    222.99(10)
_cell_measurement_theta_max      77.2330
_cell_measurement_theta_min      3.5700
_cell_volume                     4572.56(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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      222.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  23.00   0.50    0.42    --  -49.75  19.00  90.00  138
  2  ω    -49.00 -24.00   0.50    1.67    --  -84.25 108.00 -63.00   50
  3  ω    -85.00   0.00   0.50    0.42    --  -49.75 108.00 -63.00  170
  4  ω    -98.00 -71.00   0.50    0.42    --  -49.75-125.00 -30.00   54
  5  ω   -120.00 -71.00   0.50    0.42    --  -49.75-125.00   0.00   98
  6  ω   -121.00 -77.00   0.50    0.42    --  -49.75-125.00 -90.00   88
  7  ω   -117.00 -80.00   0.50    1.67    --  -84.25-108.00-160.00   74
  8  ω    -37.00 -11.00   0.50    0.42    --  -49.75  19.00-180.00   52
  9  ω     20.00  57.00   0.50    0.42    --   49.75-108.00-160.00   74
 10  ω     43.00 111.00   0.50    1.67    --  105.75-108.00-160.00  136
 11  ω     77.00 120.00   0.50    1.67    --  105.75 -77.00-150.00   86
 12  ω     86.00 112.00   0.50    1.67    --  105.75 -61.00-120.00   52
 13  ω     73.00  99.00   0.50    1.67    --  105.75-125.00-180.00   52
 14  ω     90.00 116.00   0.50    1.67    --  105.75-125.00 -90.00   52
 15  ω     77.00 109.00   0.50    1.67    --  105.75 -94.00   0.00   64
 16  ω     84.00 126.00   0.50    1.67    --  105.75 -77.00  60.00   84
 17  ω     44.00  89.00   0.50    1.67    --  105.75 -45.00  30.00   90
 18  ω     34.00  72.00   0.50    1.67    --  105.75 -30.00   0.00   76
 19  ω     42.00  72.00   0.50    1.67    --  105.75 -30.00  30.00   60
 20  ω     33.00  58.00   0.50    1.67    --  105.75 -15.00  30.00   50
 21  ω     39.00  80.00   0.50    1.67    --  105.75 -15.00  60.00   82
 22  ω     38.00  67.00   0.50    1.67    --  105.75 -30.00  60.00   58
 23  ω     34.00  72.00   0.50    1.67    --  105.75 -15.00 120.00   76
 24  ω     35.00  70.00   0.50    1.67    --  105.75 -30.00 150.00   70
 25  ω     41.00  96.00   0.50    1.67    --  105.75 -94.00 -30.00  110
 26  ω     40.00 109.00   0.50    1.67    --  105.75 -94.00-120.00  138
 27  ω     34.00  72.00   0.50    1.67    --  105.75 -30.00-150.00   76
 28  ω     37.00  78.00   0.50    1.67    --  105.75 -15.00-120.00   82
 29  ω     35.00  62.00   0.50    1.67    --  105.75 -61.00-120.00   54
 30  ω     38.00  72.00   0.50    1.67    --  105.75 -30.00 -90.00   68
 31  ω     39.00  69.00   0.50    1.67    --  105.75 -30.00-120.00   60
 32  ω     33.00  58.00   0.50    1.67    --  105.75 -15.00 -90.00   50
 33  ω     36.00  62.00   0.50    1.67    --  105.75-125.00 -90.00   52
 34  ω    114.00 139.00   0.50    1.67    --  105.75 108.00 -63.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0944833000
_diffrn_orient_matrix_UB_12      0.0314697000
_diffrn_orient_matrix_UB_13      0.0036052000
_diffrn_orient_matrix_UB_21      0.0394631000
_diffrn_orient_matrix_UB_22      0.0796289000
_diffrn_orient_matrix_UB_23      0.0203694000
_diffrn_orient_matrix_UB_31      -0.0082807000
_diffrn_orient_matrix_UB_32      0.0200305000
_diffrn_orient_matrix_UB_33      -0.0868340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45341
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.922
_diffrn_reflns_theta_min         3.595
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80209
_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            blue-green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       needle
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9586
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0385
_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)+(0.0565P)²+1.7695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8319
_reflns_number_total             9586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05380h2.cif
_cod_data_source_block           matlv29
_cod_database_code               7124205
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         V6O37C68H156N2
_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   0.620
_shelx_estimated_absorpt_t_min   0.523
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C20, C20'}
3. Uiso/Uaniso restraints and constraints
C21 \\sim C22: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C20) = Uanis(C20')
Uanis(C21) = Uanis(C21')
4. Same fragment restrains
{C20, C21, C22} sigma for 1-2: 0.02, 1-3: 0.04
as
{C20', C21', C22'}
5. Others
 Sof(H19C)=Sof(H19D)=Sof(C20')=Sof(H20C)=Sof(H20D)=Sof(C21')=Sof(H21C)=
 Sof(H21D)=Sof(C22')=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B),
  C17(H17A,H17B), C19(H19A,H19B), C19(H19C,H19D), C20(H20A,H20B), C21(H21A,
 H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
  C20'(H20C,H20D), C21'(H21C,H21D)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C22'(H22D,H22E,H22F)
;
_olex2_submission_original_sample_id matlv29
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.798
loop_
_space_group_symop_operation_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_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 0.58798(2) 0.54205(2) 0.40908(2) 0.02966(9) Uani 1 1 d . . . . .
V2 V 0.61708(2) 0.42348(2) 0.55676(2) 0.02911(9) Uani 1 1 d . . . . .
V3 V 0.55048(2) 0.59839(2) 0.58122(2) 0.02959(9) Uani 1 1 d . . . . .
O1 O 0.65017(10) 0.57217(9) 0.34733(8) 0.0388(3) Uani 1 1 d . . . . .
O2 O 0.69763(9) 0.37051(9) 0.59486(8) 0.0384(3) Uani 1 1 d . . . . .
O3 O 0.58398(10) 0.66773(8) 0.63797(8) 0.0391(3) Uani 1 1 d . . . . .
O4 O 0.67478(9) 0.46838(8) 0.46868(8) 0.0321(3) Uani 1 1 d . . . . .
O5 O 0.62010(9) 0.61954(8) 0.49332(8) 0.0321(3) Uani 1 1 d . . . . .
O6 O 0.47587(9) 0.60181(8) 0.37373(7) 0.0319(3) Uani 1 1 d . . . . .
O7 O 0.53077(9) 0.45211(8) 0.35097(7) 0.0329(3) Uani 1 1 d . . . . .
O8 O 0.64193(9) 0.51895(8) 0.61863(7) 0.0326(3) Uani 1 1 d . . . . .
O9 O 0.44583(9) 0.65009(7) 0.51983(7) 0.0324(3) Uani 1 1 d . . . . .
O10 O 0.500000 0.500000 0.500000 0.0274(4) Uani 1 2 d S T P . .
O11 O 0.89763(12) 0.48371(14) 0.41036(12) 0.0681(6) Uani 1 1 d . . . . .
O12 O 0.78411(12) 0.70731(12) 0.53084(11) 0.0572(4) Uani 1 1 d . . . . .
O13 O 0.45977(15) 0.68371(14) 0.17839(11) 0.0706(6) Uani 1 1 d . . . . .
O14 O 0.62081(17) 0.39341(13) 0.17724(12) 0.0756(6) Uani 1 1 d . . . . .
O15 O 0.81004(13) 0.58868(11) 0.77278(11) 0.0636(5) Uani 1 1 d . . . . .
O16 O 0.37575(15) 0.84563(10) 0.53200(11) 0.0612(5) Uani 1 1 d . . . . .
C1 C 0.76704(13) 0.48611(14) 0.47773(12) 0.0397(5) Uani 1 1 d . . . . .
H1A H 0.797252 0.459028 0.522170 0.048 Uiso 1 1 calc R . . . .
H1B H 0.775294 0.540419 0.486826 0.048 Uiso 1 1 calc R . . . .
C2 C 0.80656(16) 0.46342(18) 0.40565(15) 0.0540(6) Uani 1 1 d . . . . .
H2A H 0.800577 0.408696 0.398288 0.065 Uiso 1 1 calc R . . . .
H2B H 0.773623 0.488245 0.361021 0.065 Uiso 1 1 calc R . . . .
C3 C 0.9558(2) 0.4254(3) 0.4410(2) 0.0937(13) Uani 1 1 d . . . . .
H3A H 1.016332 0.440441 0.438048 0.141 Uiso 1 1 calc GR . . . .
H3B H 0.942889 0.379366 0.411705 0.141 Uiso 1 1 calc GR . . . .
H3C H 0.947979 0.416469 0.494132 0.141 Uiso 1 1 calc GR . . . .
C4 C 0.63428(14) 0.69633(12) 0.47154(13) 0.0382(4) Uani 1 1 d . . . . .
H4A H 0.619130 0.730445 0.511760 0.046 Uiso 1 1 calc R . . . .
H4B H 0.595588 0.708118 0.424147 0.046 Uiso 1 1 calc R . . . .
C5 C 0.72932(16) 0.70888(14) 0.45929(14) 0.0461(5) Uani 1 1 d . . . . .
H5A H 0.747774 0.669339 0.425725 0.055 Uiso 1 1 calc R . . . .
H5B H 0.735094 0.757815 0.434343 0.055 Uiso 1 1 calc R . . . .
C6 C 0.87523(19) 0.7087(2) 0.5210(2) 0.0771(9) Uani 1 1 d . . . . .
H6A H 0.910805 0.711004 0.570741 0.116 Uiso 1 1 calc GR . . . .
H6B H 0.887057 0.752810 0.491109 0.116 Uiso 1 1 calc GR . . . .
H6C H 0.889832 0.663405 0.494284 0.116 Uiso 1 1 calc GR . . . .
C7 C 0.44455(15) 0.60856(13) 0.29371(11) 0.0390(5) Uani 1 1 d . . . . .
H7A H 0.381743 0.621769 0.287182 0.047 Uiso 1 1 calc R . . . .
H7B H 0.450950 0.559924 0.268363 0.047 Uiso 1 1 calc R . . . .
C8 C 0.49560(19) 0.66854(18) 0.25668(16) 0.0596(7) Uani 1 1 d . . . . .
H8A H 0.495367 0.715340 0.286441 0.072 Uiso 1 1 calc R . . . .
H8B H 0.557051 0.652133 0.258169 0.072 Uiso 1 1 calc R . . . .
C9 C 0.4765(4) 0.6253(3) 0.1260(2) 0.1095(16) Uani 1 1 d . . . . .
H9A H 0.455746 0.641219 0.074043 0.164 Uiso 1 1 calc GR . . . .
H9B H 0.445814 0.579684 0.137770 0.164 Uiso 1 1 calc GR . . . .
H9C H 0.539444 0.615458 0.130736 0.164 Uiso 1 1 calc GR . . . .
C10 C 0.57853(16) 0.40723(13) 0.30254(13) 0.0425(5) Uani 1 1 d . . . . .
H10A H 0.551920 0.356853 0.296569 0.051 Uiso 1 1 calc R . . . .
H10B H 0.639662 0.401387 0.326597 0.051 Uiso 1 1 calc R . . . .
C11 C 0.5777(2) 0.44330(16) 0.22454(14) 0.0579(7) Uani 1 1 d . . . . .
H11A H 0.516760 0.452265 0.201362 0.069 Uiso 1 1 calc R . . . .
H11B H 0.608541 0.491944 0.229532 0.069 Uiso 1 1 calc R . . . .
C12 C 0.6362(3) 0.4271(3) 0.1075(2) 0.1069(15) Uani 1 1 d . . . . .
H12A H 0.658519 0.389363 0.074933 0.160 Uiso 1 1 calc GR . . . .
H12B H 0.679251 0.467278 0.117791 0.160 Uiso 1 1 calc GR . . . .
H12C H 0.581433 0.447784 0.081873 0.160 Uiso 1 1 calc GR . . . .
C13 C 0.72740(14) 0.54316(13) 0.65270(12) 0.0394(5) Uani 1 1 d . . . . .
H13A H 0.745368 0.587879 0.625723 0.047 Uiso 1 1 calc R . . . .
H13B H 0.770608 0.503033 0.648137 0.047 Uiso 1 1 calc R . . . .
C14 C 0.72527(16) 0.56196(15) 0.73704(13) 0.0472(5) Uani 1 1 d . . . . .
H14A H 0.680540 0.600864 0.741363 0.057 Uiso 1 1 calc R . . . .
H14B H 0.708596 0.516760 0.763977 0.057 Uiso 1 1 calc R . . . .
C15 C 0.8217(3) 0.6679(2) 0.7608(2) 0.0828(10) Uani 1 1 d . . . . .
H15A H 0.880280 0.682889 0.783738 0.124 Uiso 1 1 calc GR . . . .
H15B H 0.777837 0.695973 0.784389 0.124 Uiso 1 1 calc GR . . . .
H15C H 0.814977 0.678343 0.706235 0.124 Uiso 1 1 calc GR . . . .
C16 C 0.40024(15) 0.71282(12) 0.54663(12) 0.0372(4) Uani 1 1 d . . . . .
H16A H 0.424398 0.724150 0.599759 0.045 Uiso 1 1 calc R . . . .
H16B H 0.337636 0.700236 0.545605 0.045 Uiso 1 1 calc R . . . .
C17 C 0.40947(19) 0.78156(13) 0.49678(14) 0.0481(5) Uani 1 1 d . . . . .
H17A H 0.471715 0.789619 0.490968 0.058 Uiso 1 1 calc R . . . .
H17B H 0.376635 0.773720 0.445735 0.058 Uiso 1 1 calc R . . . .
C18 C 0.3803(3) 0.91293(15) 0.48889(19) 0.0746(9) Uani 1 1 d . . . . .
H18A H 0.349230 0.953057 0.511764 0.112 Uiso 1 1 calc GR . . . .
H18B H 0.353186 0.904520 0.436605 0.112 Uiso 1 1 calc GR . . . .
H18C H 0.441560 0.927222 0.488833 0.112 Uiso 1 1 calc GR . . . .
N1 N 0.51408(13) 0.86272(11) 0.76140(11) 0.0429(4) Uani 1 1 d . . . . .
C19 C 0.42502(15) 0.82436(14) 0.73528(13) 0.0442(5) Uani 1 1 d . . . . .
H19A H 0.404065 0.841757 0.683194 0.053 Uiso 0.835(7) 1 calc R . . A 1
H19B H 0.435173 0.769818 0.732468 0.053 Uiso 0.835(7) 1 calc R . . A 1
H19C H 0.404065 0.841757 0.683194 0.053 Uiso 0.165(7) 1 calc R . . A 2
H19D H 0.435173 0.769818 0.732468 0.053 Uiso 0.165(7) 1 calc R . . A 2
C20 C 0.35128(19) 0.8374(2) 0.78500(16) 0.0635(7) Uani 0.835(7) 1 d D . . A 1
H20A H 0.336685 0.891308 0.785335 0.076 Uiso 0.835(7) 1 calc R . . A 1
H20B H 0.371422 0.821888 0.837869 0.076 Uiso 0.835(7) 1 calc R . . A 1
C21 C 0.2679(2) 0.7915(3) 0.7534(2) 0.0631(12) Uani 0.835(7) 1 d D U . A 1
H21A H 0.284319 0.738231 0.749255 0.076 Uiso 0.835(7) 1 calc R . . A 1
H21B H 0.224818 0.794679 0.790019 0.076 Uiso 0.835(7) 1 calc R . . A 1
C22 C 0.2255(3) 0.8186(5) 0.6764(3) 0.112(3) Uani 0.835(7) 1 d D U . A 1
H22A H 0.213517 0.872272 0.678969 0.169 Uiso 0.835(7) 1 calc GR . . A 1
H22B H 0.170613 0.791550 0.662167 0.169 Uiso 0.835(7) 1 calc GR . . A 1
H22C H 0.264960 0.809435 0.638386 0.169 Uiso 0.835(7) 1 calc GR . . A 1
C23 C 0.50323(18) 0.94823(14) 0.76931(15) 0.0509(6) Uani 1 1 d . . . . .
H23A H 0.465680 0.957618 0.809491 0.061 Uiso 1 1 calc R . . . .
H23B H 0.561311 0.970040 0.786706 0.061 Uiso 1 1 calc R . . . .
C24 C 0.4641(2) 0.98965(16) 0.69762(18) 0.0655(7) Uani 1 1 d . . . . .
H24A H 0.410798 0.963449 0.674407 0.079 Uiso 1 1 calc R . . . .
H24B H 0.506625 0.989965 0.660351 0.079 Uiso 1 1 calc R . . . .
C25 C 0.4411(3) 1.07103(18) 0.7171(2) 0.0772(9) Uani 1 1 d . . . . .
H25A H 0.397242 1.069824 0.753168 0.093 Uiso 1 1 calc R . . . .
H25B H 0.494236 1.095534 0.743156 0.093 Uiso 1 1 calc R . . . .
C26 C 0.4060(4) 1.1174(2) 0.6499(3) 0.1057(14) Uani 1 1 d . . . . .
H26A H 0.387616 1.166232 0.667224 0.159 Uiso 1 1 calc GR . . . .
H26B H 0.355829 1.091932 0.621598 0.159 Uiso 1 1 calc GR . . . .
H26C H 0.451598 1.124375 0.616953 0.159 Uiso 1 1 calc GR . . . .
C27 C 0.57304(15) 0.84340(14) 0.69957(13) 0.0430(5) Uani 1 1 d . . . . .
H27A H 0.573955 0.788381 0.693464 0.052 Uiso 1 1 calc R . . . .
H27B H 0.546211 0.864913 0.650702 0.052 Uiso 1 1 calc R . . . .
C28 C 0.66841(17) 0.87150(17) 0.71566(15) 0.0546(6) Uani 1 1 d . . . . .
H28A H 0.697138 0.849006 0.763385 0.065 Uiso 1 1 calc R . . . .
H28B H 0.668894 0.926529 0.721895 0.065 Uiso 1 1 calc R . . . .
C29 C 0.71934(18) 0.84973(17) 0.64885(15) 0.0558(6) Uani 1 1 d . . . . .
H29A H 0.782705 0.855360 0.665558 0.067 Uiso 1 1 calc R . . . .
H29B H 0.708071 0.796388 0.636219 0.067 Uiso 1 1 calc R . . . .
C30 C 0.6951(3) 0.8961(2) 0.5781(2) 0.0795(9) Uani 1 1 d . . . . .
H30A H 0.727699 0.878301 0.537833 0.119 Uiso 1 1 calc GR . . . .
H30B H 0.709527 0.948643 0.589229 0.119 Uiso 1 1 calc GR . . . .
H30C H 0.632287 0.891412 0.561492 0.119 Uiso 1 1 calc GR . . . .
C31 C 0.55439(18) 0.83411(16) 0.84071(13) 0.0517(6) Uani 1 1 d . . . . .
H31A H 0.610887 0.859946 0.854765 0.062 Uiso 1 1 calc R . . . .
H31B H 0.515291 0.849053 0.878104 0.062 Uiso 1 1 calc R . . . .
C32 C 0.5703(2) 0.74922(17) 0.84819(16) 0.0604(7) Uani 1 1 d . . . . .
H32A H 0.605569 0.732337 0.808603 0.072 Uiso 1 1 calc R . . . .
H32B H 0.513701 0.722497 0.840506 0.072 Uiso 1 1 calc R . . . .
C33 C 0.6193(2) 0.7301(2) 0.92835(18) 0.0745(9) Uani 1 1 d . . . . .
H33A H 0.675896 0.756885 0.935480 0.089 Uiso 1 1 calc R . . . .
H33B H 0.584227 0.748156 0.967596 0.089 Uiso 1 1 calc R . . . .
C34 C 0.6360(3) 0.6461(2) 0.9395(2) 0.0973(13) Uani 1 1 d . . . . .
H34A H 0.665789 0.637054 0.990813 0.146 Uiso 1 1 calc GR . . . .
H34B H 0.672677 0.628292 0.902132 0.146 Uiso 1 1 calc GR . . . .
H34C H 0.580177 0.619288 0.932736 0.146 Uiso 1 1 calc GR . . . .
C20' C 0.35128(19) 0.8374(2) 0.78500(16) 0.0635(7) Uani 0.165(7) 1 d D . . A 2
H20C H 0.356269 0.888243 0.807218 0.076 Uiso 0.165(7) 1 calc R . . A 2
H20D H 0.356105 0.800652 0.827021 0.076 Uiso 0.165(7) 1 calc R . . A 2
C21' C 0.2619(11) 0.8285(11) 0.7346(13) 0.0631(12) Uani 0.165(7) 1 d D . . A 2
H21C H 0.214840 0.848365 0.762003 0.076 Uiso 0.165(7) 1 calc R . . A 2
H21D H 0.262135 0.857787 0.687357 0.076 Uiso 0.165(7) 1 calc R . . A 2
C22' C 0.2441(13) 0.7474(12) 0.7151(14) 0.078(8) Uani 0.165(7) 1 d D . . A 2
H22D H 0.281295 0.731375 0.677444 0.118 Uiso 0.165(7) 1 calc GR . . A 2
H22E H 0.182575 0.741319 0.694255 0.118 Uiso 0.165(7) 1 calc GR . . A 2
H22F H 0.256789 0.716920 0.761054 0.118 Uiso 0.165(7) 1 calc GR . . 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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 O4 98.92(7) . .
O1 V1 O5 99.13(7) . .
O1 V1 O6 99.61(7) . .
O1 V1 O7 99.93(7) . .
O1 V1 O10 178.86(6) . .
O4 V1 O10 80.74(4) . .
O5 V1 O4 88.69(6) . .
O5 V1 O6 89.23(6) . .
O5 V1 O10 79.79(4) . .
O6 V1 O4 161.46(6) . .
O6 V1 O10 80.75(4) . .
O7 V1 O4 88.09(6) . .
O7 V1 O5 160.94(6) . .
O7 V1 O6 87.88(6) . .
O7 V1 O10 81.15(4) . .
O2 V2 O4 99.19(7) . .
O2 V2 O6 100.11(7) . 3_666
O2 V2 O8 100.44(7) . .
O2 V2 O9 99.96(7) . 3_666
O2 V2 O10 179.38(6) . .
O4 V2 O10 80.42(4) . .
O6 V2 O4 160.61(5) 3_666 .
O6 V2 O10 80.26(4) 3_666 .
O8 V2 O4 90.76(6) . .
O8 V2 O6 87.59(6) . 3_666
O8 V2 O9 159.52(5) . 3_666
O8 V2 O10 80.05(4) . .
O9 V2 O4 87.72(6) 3_666 .
O9 V2 O6 87.12(6) 3_666 3_666
O9 V2 O10 79.56(4) 3_666 .
O3 V3 O5 100.06(7) . .
O3 V3 O7 98.04(7) . 3_666
O3 V3 O8 100.09(7) . .
O3 V3 O9 98.66(7) . .
O3 V3 O10 178.98(6) . .
O5 V3 O7 161.84(6) . 3_666
O5 V3 O8 88.16(6) . .
O5 V3 O9 88.06(6) . .
O5 V3 O10 80.47(4) . .
O7 V3 O10 81.45(4) 3_666 .
O8 V3 O7 87.27(6) . 3_666
O8 V3 O10 80.79(4) . .
O9 V3 O7 90.65(6) . 3_666
O9 V3 O8 161.24(5) . .
O9 V3 O10 80.47(4) . .
V2 O4 V1 108.76(6) . .
C1 O4 V1 118.69(12) . .
C1 O4 V2 121.09(12) . .
V3 O5 V1 109.32(6) . .
C4 O5 V1 118.37(12) . .
C4 O5 V3 119.44(12) . .
V2 O6 V1 109.01(6) 3_666 .
C7 O6 V1 120.25(12) . .
C7 O6 V2 115.91(12) . 3_666
V1 O7 V3 107.78(6) . 3_666
C10 O7 V1 121.05(13) . .
C10 O7 V3 120.06(13) . 3_666
V2 O8 V3 109.34(6) . .
C13 O8 V2 125.07(12) . .
C13 O8 V3 118.75(12) . .
V2 O9 V3 109.75(6) 3_666 .
C16 O9 V2 120.75(12) . 3_666
C16 O9 V3 124.18(12) . .
V1 O10 V1 179.999(12) . 3_666
V1 O10 V2 89.972(11) 3_666 .
V1 O10 V2 90.029(11) 3_666 3_666
V1 O10 V2 89.971(11) . 3_666
V1 O10 V2 90.028(11) . .
V2 O10 V2 180.0 . 3_666
V3 O10 V1 90.404(12) 3_666 3_666
V3 O10 V1 89.595(11) 3_666 .
V3 O10 V1 90.403(12) . .
V3 O10 V1 89.598(12) . 3_666
V3 O10 V2 90.187(11) 3_666 .
V3 O10 V2 90.188(11) . 3_666
V3 O10 V2 89.812(11) . .
V3 O10 V2 89.813(11) 3_666 3_666
V3 O10 V3 180.0 3_666 .
C3 O11 C2 113.3(3) . .
C5 O12 C6 111.4(2) . .
C9 O13 C8 113.8(3) . .
C12 O14 C11 112.7(3) . .
C15 O15 C14 112.2(2) . .
C18 O16 C17 113.1(2) . .
O4 C1 H1A 109.7 . .
O4 C1 H1B 109.7 . .
O4 C1 C2 109.82(18) . .
H1A C1 H1B 108.2 . .
C2 C1 H1A 109.7 . .
C2 C1 H1B 109.7 . .
O11 C2 C1 111.9(2) . .
O11 C2 H2A 109.2 . .
O11 C2 H2B 109.2 . .
C1 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
O11 C3 H3A 109.5 . .
O11 C3 H3B 109.5 . .
O11 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O5 C4 H4A 109.4 . .
O5 C4 H4B 109.4 . .
O5 C4 C5 110.96(18) . .
H4A C4 H4B 108.0 . .
C5 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
O12 C5 C4 109.80(19) . .
O12 C5 H5A 109.7 . .
O12 C5 H5B 109.7 . .
C4 C5 H5A 109.7 . .
C4 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
O12 C6 H6A 109.5 . .
O12 C6 H6B 109.5 . .
O12 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O6 C7 H7A 109.5 . .
O6 C7 H7B 109.5 . .
O6 C7 C8 110.84(19) . .
H7A C7 H7B 108.1 . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
O13 C8 C7 112.9(2) . .
O13 C8 H8A 109.0 . .
O13 C8 H8B 109.0 . .
C7 C8 H8A 109.0 . .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
O13 C9 H9A 109.5 . .
O13 C9 H9B 109.5 . .
O13 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O7 C10 H10A 109.4 . .
O7 C10 H10B 109.4 . .
O7 C10 C11 111.10(19) . .
H10A C10 H10B 108.0 . .
C11 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
O14 C11 C10 108.4(2) . .
O14 C11 H11A 110.0 . .
O14 C11 H11B 110.0 . .
C10 C11 H11A 110.0 . .
C10 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
O14 C12 H12A 109.5 . .
O14 C12 H12B 109.5 . .
O14 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O8 C13 H13A 109.7 . .
O8 C13 H13B 109.7 . .
O8 C13 C14 109.88(18) . .
H13A C13 H13B 108.2 . .
C14 C13 H13A 109.7 . .
C14 C13 H13B 109.7 . .
O15 C14 C13 111.4(2) . .
O15 C14 H14A 109.4 . .
O15 C14 H14B 109.4 . .
C13 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
O15 C15 H15A 109.5 . .
O15 C15 H15B 109.5 . .
O15 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O9 C16 H16A 109.6 . .
O9 C16 H16B 109.6 . .
O9 C16 C17 110.41(17) . .
H16A C16 H16B 108.1 . .
C17 C16 H16A 109.6 . .
C17 C16 H16B 109.6 . .
O16 C17 C16 108.82(19) . .
O16 C17 H17A 109.9 . .
O16 C17 H17B 109.9 . .
C16 C17 H17A 109.9 . .
C16 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
O16 C18 H18A 109.5 . .
O16 C18 H18B 109.5 . .
O16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C19 N1 C27 105.51(16) . .
C23 N1 C19 111.21(18) . .
C23 N1 C27 111.37(19) . .
C23 N1 C31 106.20(18) . .
C31 N1 C19 111.20(19) . .
C31 N1 C27 111.45(18) . .
N1 C19 H19A 108.1 . .
N1 C19 H19B 108.1 . .
N1 C19 H19C 108.1 . .
N1 C19 H19D 108.1 . .
H19A C19 H19B 107.3 . .
H19C C19 H19D 107.3 . .
C20 C19 N1 116.83(19) . .
C20 C19 H19A 108.1 . .
C20 C19 H19B 108.1 . .
C20' C19 N1 116.83(19) . .
C20' C19 H19C 108.1 . .
C20' C19 H19D 108.1 . .
C19 C20 H20A 109.6 . .
C19 C20 H20B 109.6 . .
C19 C20 C21 110.3(2) . .
H20A C20 H20B 108.1 . .
C21 C20 H20A 109.6 . .
C21 C20 H20B 109.6 . .
C20 C21 H21A 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.8 . .
C22 C21 C20 113.2(4) . .
C22 C21 H21A 108.9 . .
C22 C21 H21B 108.9 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N1 C23 H23A 108.3 . .
N1 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C24 C23 N1 116.1(2) . .
C24 C23 H23A 108.3 . .
C24 C23 H23B 108.3 . .
C23 C24 H24A 109.6 . .
C23 C24 H24B 109.6 . .
C23 C24 C25 110.3(3) . .
H24A C24 H24B 108.1 . .
C25 C24 H24A 109.6 . .
C25 C24 H24B 109.6 . .
C24 C25 H25A 108.7 . .
C24 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C26 C25 C24 114.3(3) . .
C26 C25 H25A 108.7 . .
C26 C25 H25B 108.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 H27A 108.4 . .
N1 C27 H27B 108.4 . .
H27A C27 H27B 107.5 . .
C28 C27 N1 115.31(18) . .
C28 C27 H27A 108.4 . .
C28 C27 H27B 108.4 . .
C27 C28 H28A 109.7 . .
C27 C28 H28B 109.7 . .
C27 C28 C29 109.9(2) . .
H28A C28 H28B 108.2 . .
C29 C28 H28A 109.7 . .
C29 C28 H28B 109.7 . .
C28 C29 H29A 108.8 . .
C28 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C30 C29 C28 113.7(3) . .
C30 C29 H29A 108.8 . .
C30 C29 H29B 108.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N1 C31 H31A 108.2 . .
N1 C31 H31B 108.2 . .
H31A C31 H31B 107.3 . .
C32 C31 N1 116.4(2) . .
C32 C31 H31A 108.2 . .
C32 C31 H31B 108.2 . .
C31 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
C31 C32 C33 110.3(2) . .
H32A C32 H32B 108.1 . .
C33 C32 H32A 109.6 . .
C33 C32 H32B 109.6 . .
C32 C33 H33A 109.1 . .
C32 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
C34 C33 C32 112.7(3) . .
C34 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C19 C20' H20C 109.9 . .
C19 C20' H20D 109.9 . .
C19 C20' C21' 108.7(9) . .
H20C C20' H20D 108.3 . .
C21' C20' H20C 109.9 . .
C21' C20' H20D 109.9 . .
C20' C21' H21C 109.5 . .
C20' C21' H21D 109.5 . .
H21C C21' H21D 108.1 . .
C22' C21' C20' 110.7(15) . .
C22' C21' H21C 109.5 . .
C22' C21' H21D 109.5 . .
C21' C22' H22D 109.5 . .
C21' C22' H22E 109.5 . .
C21' C22' H22F 109.5 . .
H22D C22' H22E 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.6058(15) .
V1 O4 2.0283(13) .
V1 O5 2.0111(14) .
V1 O6 2.0201(13) .
V1 O7 2.0071(14) .
V1 O10 2.3149(3) .
V2 O2 1.6051(14) .
V2 O4 2.0184(14) .
V2 O6 2.0184(14) 3_666
V2 O8 1.9984(14) .
V2 O9 2.0041(13) 3_666
V2 O10 2.3362(3) .
V3 O3 1.6060(14) .
V3 O5 2.0002(14) .
V3 O7 2.0148(14) 3_666
V3 O8 2.0105(14) .
V3 O9 2.0078(13) .
V3 O10 2.2965(3) .
O4 C1 1.418(2) .
O5 C4 1.422(2) .
O6 C7 1.417(2) .
O7 C10 1.417(2) .
O8 C13 1.416(2) .
O9 C16 1.408(2) .
O11 C2 1.415(3) .
O11 C3 1.408(4) .
O12 C5 1.404(3) .
O12 C6 1.411(4) .
O13 C8 1.425(3) .
O13 C9 1.414(5) .
O14 C11 1.416(3) .
O14 C12 1.395(4) .
O15 C14 1.430(3) .
O15 C15 1.417(4) .
O16 C17 1.406(3) .
O16 C18 1.404(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.511(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.496(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.498(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.496(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.509(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.501(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
N1 C19 1.521(3) .
N1 C23 1.515(3) .
N1 C27 1.521(3) .
N1 C31 1.520(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C19 H19D 0.9700 .
C19 C20 1.514(3) .
C19 C20' 1.514(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.536(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.487(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.497(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C25 1.517(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.466(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.516(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.524(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.481(4) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.510(4) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.530(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.502(5) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C20' H20C 0.9700 .
C20' H20D 0.9700 .
C20' C21' 1.522(15) .
C21' H21C 0.9700 .
C21' H21D 0.9700 .
C21' C22' 1.477(17) .
C22' H22D 0.9600 .
C22' H22E 0.9600 .
C22' H22F 0.9600 .
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
V1 O4 C1 C2 -81.6(2) .
V1 O5 C4 C5 -88.02(18) .
V1 O6 C7 C8 -79.8(2) .
V1 O7 C10 C11 -82.3(2) .
V2 O4 C1 C2 139.11(16) .
V2 O6 C7 C8 145.61(18) 3_666
V2 O8 C13 C14 -129.10(16) .
V2 O9 C16 C17 -91.8(2) 3_666
V3 O5 C4 C5 134.54(15) .
V3 O7 C10 C11 138.23(18) 3_666
V3 O8 C13 C14 83.1(2) .
V3 O9 C16 C17 116.65(17) .
O4 C1 C2 O11 176.9(2) .
O5 C4 C5 O12 -71.1(2) .
O6 C7 C8 O13 -173.1(2) .
O7 C10 C11 O14 -175.9(2) .
O8 C13 C14 O15 -178.39(18) .
O9 C16 C17 O16 -170.72(19) .
C3 O11 C2 C1 91.6(3) .
C6 O12 C5 C4 172.1(2) .
C9 O13 C8 C7 -73.3(4) .
C12 O14 C11 C10 -170.3(3) .
C15 O15 C14 C13 84.3(3) .
C18 O16 C17 C16 -179.1(2) .
N1 C19 C20 C21 -176.9(3) .
N1 C19 C20' C21' 154.0(9) .
N1 C23 C24 C25 169.4(3) .
N1 C27 C28 C29 -178.9(2) .
N1 C31 C32 C33 174.4(2) .
C19 N1 C23 C24 -58.9(3) .
C19 N1 C27 C28 -176.2(2) .
C19 N1 C31 C32 57.8(3) .
C19 C20 C21 C22 -66.8(5) .
C19 C20' C21' C22' 72.7(18) .
C23 N1 C19 C20 -56.4(3) .
C23 N1 C19 C20' -56.4(3) .
C23 N1 C27 C28 63.0(3) .
C23 N1 C31 C32 179.0(2) .
C23 C24 C25 C26 177.4(4) .
C27 N1 C19 C20 -177.3(2) .
C27 N1 C19 C20' -177.3(2) .
C27 N1 C23 C24 58.5(3) .
C27 N1 C31 C32 -59.6(3) .
C27 C28 C29 C30 73.8(3) .
C31 N1 C19 C20 61.8(3) .
C31 N1 C19 C20' 61.8(3) .
C31 N1 C23 C24 -180.0(2) .
C31 N1 C27 C28 -55.4(3) .
C31 C32 C33 C34 179.3(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350986
