#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:06:35 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561005.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_1561005
loop_
_publ_author_name
'Fertig, Alex A.'
'Rabbani, S. M. Gulam'
'Koch, Melissa D.'
'Brennessel, William W.'
'Miró, Pere'
'Matson, Ellen M.'
_publ_section_title
;
 Physicochemical implications of surface alkylation of high-valent,
 Lindqvist-type polyoxovanadate-alkoxide clusters.
;
_journal_issue                   12
_journal_name_full               Nanoscale
_journal_page_first              6162
_journal_page_last               6173
_journal_paper_doi               10.1039/d0nr09201k
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C12 H24 O19 V6, 2(C16 H36 N), C2 H3 N'
_chemical_formula_sum            'C46 H99 N3 O19 V6'
_chemical_formula_weight         1303.92
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-12-21
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2020-12-30 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8308(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.13612(16)
_cell_length_b                   16.90558(16)
_cell_length_c                   19.59064(19)
_cell_measurement_reflns_used    35039
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.3000
_cell_measurement_theta_min      3.0230
_cell_volume                     5899.52(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  71.00   0.50    2.22    --   49.75 -78.00  56.00  184
  2  ω     34.00 127.00   0.50    8.87    --  105.75 -78.00  56.00  186
  3  ω     98.00 164.00   0.50    8.87    --  105.75  15.00 120.00  132
  4  ω    129.00 163.00   0.50    8.87    --  105.75  15.00 150.00   68
  5  ω     98.00 164.00   0.50    8.87    --  105.75  15.00  90.00  132
  6  ω     98.00 164.00   0.50    8.87    --  105.75  15.00  30.00  132
  7  ω    105.00 135.00   0.50    8.87    --  105.75  30.00 150.00   60
  8  ω     92.00 178.00   0.50    8.87    --  105.75  61.00 150.00  172
  9  ω     90.00 137.00   0.50    8.87    --  105.75  77.00 -90.00   94
 10  ω    135.00 160.00   0.50    8.87    --  105.75  15.00-150.00   50
 11  ω     85.00 178.00   0.50    8.87    --  105.75  78.00-177.00  186
 12  ω     51.00  85.00   0.50    8.87    --  105.75 -61.00  60.00   68
 13  ω     34.00  87.00   0.50    8.87    --  105.75 -61.00 -30.00  106
 14  ω     34.00  87.00   0.50    8.87    --  105.75 -61.00 -90.00  106
 15  ω     34.00  87.00   0.50    8.87    --  105.75 -61.00-120.00  106
 16  ω     34.00  87.00   0.50    8.87    --  105.75 -61.00-150.00  106
 17  ω     51.00 115.00   0.50    8.87    --  105.75-125.00-150.00  128
 18  ω     36.00  86.00   0.50    8.87    --  105.75 -61.00   0.00  100
 19  ω     34.00  87.00   0.50    8.87    --  105.75 -61.00  90.00  106
 20  ω     38.00 101.00   0.50    8.87    --  105.75 -94.00  30.00  126
 21  ω    -23.00   5.00   0.50    2.22    --   49.75 -19.00-120.00   56
 22  ω     29.00 121.00   0.50    2.22    --   49.75  78.00-177.00  184
 23  ω    -23.00   5.00   0.50    2.22    --   49.75 -19.00  60.00   56
 24  ω    -71.00  22.00   0.50    2.22    --  -49.75  78.00-177.00  186
 25  ω    -42.00 -12.00   0.50    8.87    --  -84.25  45.00  30.00   60
 26  ω    -42.00 -12.00   0.50    8.87    --  -84.25  45.00   0.00   60
 27  ω   -105.00 -12.00   0.50    8.87    --  -84.25  78.00-177.00  186
 28  ω   -121.00 -29.00   0.50    2.22    --  -49.75 -78.00  56.00  184
 29  ω   -121.00 -70.00   0.50    2.22    --  -49.75-125.00 -60.00  102
;
_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      -0.0427906000
_diffrn_orient_matrix_UB_12      0.0377257000
_diffrn_orient_matrix_UB_13      -0.0675359000
_diffrn_orient_matrix_UB_21      -0.0583857000
_diffrn_orient_matrix_UB_22      -0.0670915000
_diffrn_orient_matrix_UB_23      -0.0070797000
_diffrn_orient_matrix_UB_31      -0.0472791000
_diffrn_orient_matrix_UB_32      0.0488115000
_diffrn_orient_matrix_UB_33      0.0424200000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76396
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.886
_diffrn_reflns_theta_min         3.048
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12405
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0761P)²+7.5303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10455
_reflns_number_total             12405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr09201k2.cif
_cod_data_source_block           mataf29
_cod_depositor_comments
'Adding full bibliography for 1561002--1561005.cif.'
_cod_original_cell_volume        5899.53(10)
_cod_database_code               1561005
_shelx_shelxl_version_number     2018/3
_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   0.688
_shelx_estimated_absorpt_t_min   0.364
_reflns_odcompleteness_completeness 99.84
_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. Restrained distances
 C34-C35 \\sim C34-C35' \\sim C35-C36 \\sim C35'-C36'
 with sigma of 0.01
 C38-C39 \\sim C38-C39' \\sim C39-C40 \\sim C39'-C40'
 with sigma of 0.01
 N2-C41 \\sim N2-C41'
 with sigma of 0.01
 N1-C25 \\sim N1-C25'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.2A
C28 \\sim C28': within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Rigid body (RIGU) restrains
 C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, C35', C36'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39', C40'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C42, C43, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41', C42', C43', C44'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25', C26', C27', C28'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C25, C26, C27, C28} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C25', C26', C27', C28'}
{C41, C42, C43, C44} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C41', C42', C43', C44'}
6. Others
 Sof(C25')=Sof(H25C)=Sof(H25D)=Sof(C26')=Sof(H26C)=Sof(H26D)=Sof(C27')=
 Sof(H27C)=Sof(H27D)=Sof(C28')=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H34C)=Sof(H34D)=Sof(C35')=Sof(H35C)=Sof(H35D)=Sof(C36')=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(2)
 Sof(H38C)=Sof(H38D)=Sof(C39')=Sof(H39C)=Sof(H39D)=Sof(C40')=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=1-FVAR(3)
 Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=FVAR(3)
 Sof(C41')=Sof(H41C)=Sof(H41D)=Sof(C42')=Sof(H42C)=Sof(H42D)=Sof(C43')=
 Sof(H43C)=Sof(H43D)=Sof(C44')=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(4)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C25'(H25C,H25D), C26'(H26C,H26D),
 C27'(H27C,H27D), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C34(H34C,H34D), C37(H37A,H37B), C38(H38A,H38B),
 C38(H38C,H38D), C35(H35A,H35B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B),
  C43(H43A,H43B), C35'(H35C,H35D), C39'(H39C,H39D), C41'(H41C,H41D), C42'(H42C,
 H42D), C43'(H43C,H43D)
7.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,
 H28B,H28C), C28'(H28D,H28E,H28F), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C),
 C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C36'(H36D,H36E,H36F), C40'(H40D,H40E,
 H40F), C44'(H44D,H44E,H44F), C46(H46A,H46B,H46C)
;
_olex2_submission_original_sample_id mataf29
_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 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.720
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 0.52799(3) 0.57192(3) 0.31007(3) 0.03837(14) Uani 1 1 d . . . . .
V2 V 0.38634(3) 0.69896(4) 0.27378(3) 0.04026(14) Uani 1 1 d . . . . .
V3 V 0.55829(3) 0.76313(3) 0.32200(3) 0.03758(14) Uani 1 1 d . . . . .
V4 V 0.60467(3) 0.65401(3) 0.20325(3) 0.03779(14) Uani 1 1 d . . . . .
V5 V 0.42959(3) 0.59925(3) 0.15688(3) 0.04178(15) Uani 1 1 d . . . . .
V6 V 0.46903(3) 0.78755(3) 0.17365(3) 0.04146(14) Uani 1 1 d . . . . .
O1 O 0.54311(14) 0.49806(14) 0.36335(14) 0.0487(6) Uani 1 1 d . . . . .
O2 O 0.31277(13) 0.71500(16) 0.30689(13) 0.0491(6) Uani 1 1 d . . . . .
O3 O 0.60208(14) 0.81589(15) 0.38531(13) 0.0474(6) Uani 1 1 d . . . . .
O4 O 0.68098(13) 0.64124(15) 0.17410(13) 0.0481(6) Uani 1 1 d . . . . .
O5 O 0.38685(15) 0.54399(17) 0.09534(14) 0.0548(6) Uani 1 1 d . . . . .
O6 O 0.45318(16) 0.86129(16) 0.12108(14) 0.0549(6) Uani 1 1 d . . . . .
O7 O 0.42731(12) 0.60679(13) 0.33357(12) 0.0383(5) Uani 1 1 d . . . . .
O8 O 0.57002(12) 0.65709(13) 0.37511(11) 0.0375(5) Uani 1 1 d . . . . .
O9 O 0.60724(13) 0.57080(13) 0.26861(13) 0.0432(5) Uani 1 1 d . . . . .
O10 O 0.46487(13) 0.51868(13) 0.22862(13) 0.0437(5) Uani 1 1 d . . . . .
O11 O 0.45770(12) 0.76303(13) 0.34654(11) 0.0373(5) Uani 1 1 d . . . . .
O12 O 0.64373(12) 0.72769(13) 0.28258(12) 0.0405(5) Uani 1 1 d . . . . .
O13 O 0.53330(13) 0.59271(14) 0.13252(12) 0.0428(5) Uani 1 1 d . . . . .
O14 O 0.35340(12) 0.62928(15) 0.20259(13) 0.0450(5) Uani 1 1 d . . . . .
O15 O 0.38653(13) 0.78409(14) 0.21407(13) 0.0437(5) Uani 1 1 d . . . . .
O16 O 0.53014(13) 0.83240(13) 0.25298(12) 0.0404(5) Uani 1 1 d . . . . .
O17 O 0.56585(13) 0.75067(13) 0.14617(12) 0.0404(5) Uani 1 1 d . . . . .
O18 O 0.42171(13) 0.70306(15) 0.10740(12) 0.0443(5) Uani 1 1 d . . . . .
O19 O 0.49748(11) 0.67676(11) 0.24037(11) 0.0325(4) Uani 1 1 d . . . . .
C1 C 0.42276(18) 0.6088(2) 0.40543(17) 0.0415(7) Uani 1 1 d . . . . .
H1A H 0.436979 0.557373 0.425724 0.050 Uiso 1 1 calc R U . . .
H1B H 0.371084 0.618509 0.409607 0.050 Uiso 1 1 calc R U . . .
C2 C 0.55494(19) 0.6562(2) 0.44409(18) 0.0427(7) Uani 1 1 d . . . . .
H2A H 0.585609 0.696027 0.471562 0.051 Uiso 1 1 calc R U . . .
H2B H 0.569188 0.605049 0.464960 0.051 Uiso 1 1 calc R U . . .
C3 C 0.45070(19) 0.7541(2) 0.41753(17) 0.0418(7) Uani 1 1 d . . . . .
H3A H 0.399146 0.764626 0.421631 0.050 Uiso 1 1 calc R U . . .
H3B H 0.482272 0.792988 0.445371 0.050 Uiso 1 1 calc R U . . .
C4 C 0.47261(19) 0.6717(2) 0.44650(18) 0.0415(7) Uani 1 1 d . . . . .
C5 C 0.4620(2) 0.6695(2) 0.52228(19) 0.0517(9) Uani 1 1 d . . . . .
H5A H 0.492645 0.709448 0.548428 0.078 Uiso 1 1 calc R U . . .
H5B H 0.476377 0.618422 0.541782 0.078 Uiso 1 1 calc R U . . .
H5C H 0.410204 0.679135 0.524084 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5691(2) 0.7480(2) 0.07394(18) 0.0474(8) Uani 1 1 d . . . . .
H6A H 0.620169 0.736599 0.068918 0.057 Uiso 1 1 calc R U . . .
H6B H 0.555875 0.799688 0.053702 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4356(2) 0.7050(3) 0.03808(19) 0.0538(9) Uani 1 1 d . . . . .
H7A H 0.423151 0.757112 0.018631 0.065 Uiso 1 1 calc R U . . .
H7B H 0.402825 0.667113 0.010070 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5384(2) 0.6033(2) 0.0614(2) 0.0518(9) Uani 1 1 d . . . . .
H8A H 0.506101 0.565065 0.033483 0.062 Uiso 1 1 calc R U . . .
H8B H 0.589589 0.592643 0.055970 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5166(2) 0.6860(2) 0.03372(19) 0.0520(9) Uani 1 1 d . . . . .
C10 C 0.5239(3) 0.6890(3) -0.0435(2) 0.0692(13) Uani 1 1 d . . . . .
H10A H 0.575167 0.679708 -0.047304 0.104 Uiso 1 1 calc R U . . .
H10B H 0.508473 0.740082 -0.062326 0.104 Uiso 1 1 calc R U . . .
H10C H 0.492505 0.648995 -0.068878 0.104 Uiso 1 1 calc R U . . .
C11 C 0.4909(2) 0.4439(2) 0.2083(3) 0.0599(11) Uani 1 1 d . . . . .
H11A H 0.537514 0.451149 0.192508 0.090 Uiso 1 1 calc R U . . .
H11B H 0.454312 0.421940 0.171336 0.090 Uiso 1 1 calc R U . . .
H11C H 0.498458 0.408507 0.247263 0.090 Uiso 1 1 calc R U . . .
C12 C 0.7115(2) 0.7053(3) 0.3309(2) 0.0565(9) Uani 1 1 d . . . . .
H12A H 0.726443 0.747811 0.363026 0.085 Uiso 1 1 calc R U . . .
H12B H 0.750853 0.694631 0.305590 0.085 Uiso 1 1 calc R U . . .
H12C H 0.701849 0.658834 0.355919 0.085 Uiso 1 1 calc R U . . .
N1 N 0.77703(17) 0.4328(2) 0.31964(17) 0.0549(8) Uani 1 1 d D . . . .
C13 C 0.7505(2) 0.4689(2) 0.2479(2) 0.0532(9) Uani 1 1 d . . . . .
H13A H 0.761340 0.525117 0.250116 0.064 Uiso 1 1 calc R U . . .
H13B H 0.696466 0.462662 0.235035 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7873(2) 0.4315(3) 0.1917(2) 0.0584(10) Uani 1 1 d . . . . .
H14A H 0.840660 0.442981 0.201297 0.070 Uiso 1 1 calc R U . . .
H14B H 0.781077 0.374551 0.192369 0.070 Uiso 1 1 calc R U . . .
C15 C 0.7524(3) 0.4634(3) 0.1201(2) 0.0628(11) Uani 1 1 d . . . . .
H15A H 0.756000 0.520694 0.121003 0.075 Uiso 1 1 calc R U . . .
H15B H 0.781115 0.444170 0.086527 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6743(3) 0.4413(3) 0.0973(2) 0.0701(12) Uani 1 1 d . . . . .
H16A H 0.643919 0.468407 0.125067 0.105 Uiso 1 1 calc R U . . .
H16B H 0.669042 0.385217 0.102453 0.105 Uiso 1 1 calc R U . . .
H16C H 0.658365 0.455612 0.049420 0.105 Uiso 1 1 calc R U . . .
C17 C 0.7574(2) 0.3464(3) 0.3210(2) 0.0597(10) Uani 1 1 d . . . . .
H17A H 0.771900 0.327009 0.368181 0.072 Uiso 1 1 calc R U . . .
H17B H 0.786419 0.317569 0.292301 0.072 Uiso 1 1 calc R U . . .
C18 C 0.6749(2) 0.3286(3) 0.2956(3) 0.0683(12) Uani 1 1 d . . . . .
H18A H 0.645165 0.366039 0.316408 0.082 Uiso 1 1 calc R U . . .
H18B H 0.662979 0.335833 0.245607 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6540(3) 0.2460(4) 0.3129(4) 0.0896(18) Uani 1 1 d . . . . .
H19A H 0.662430 0.240119 0.363012 0.108 Uiso 1 1 calc R U . . .
H19B H 0.686396 0.208798 0.295102 0.108 Uiso 1 1 calc R U . . .
C20 C 0.5733(4) 0.2260(4) 0.2831(5) 0.130(3) Uani 1 1 d . . . . .
H20A H 0.540959 0.264993 0.297729 0.194 Uiso 1 1 calc R U . . .
H20B H 0.561520 0.174853 0.299452 0.194 Uiso 1 1 calc R U . . .
H20C H 0.565961 0.225523 0.233327 0.194 Uiso 1 1 calc R U . . .
C21 C 0.7390(2) 0.4792(3) 0.3694(2) 0.0622(11) Uani 1 1 d . . . . .
H21A H 0.685556 0.481062 0.350646 0.075 Uiso 1 1 calc R U . . .
H21B H 0.757562 0.533123 0.371425 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7500(3) 0.4468(3) 0.4438(2) 0.0662(12) Uani 1 1 d . . . . .
H22A H 0.721720 0.398188 0.444131 0.079 Uiso 1 1 calc R U . . .
H22B H 0.802683 0.434889 0.460220 0.079 Uiso 1 1 calc R U . . .
C23 C 0.7239(3) 0.5070(4) 0.4920(2) 0.0826(16) Uani 1 1 d . . . . .
H23A H 0.674533 0.525996 0.470379 0.099 Uiso 1 1 calc R U . . .
H23B H 0.718865 0.480542 0.534838 0.099 Uiso 1 1 calc R U . . .
C24 C 0.7754(5) 0.5774(4) 0.5097(3) 0.109(2) Uani 1 1 d . . . . .
H24A H 0.756924 0.610520 0.542546 0.163 Uiso 1 1 calc R U . . .
H24B H 0.777056 0.607073 0.468205 0.163 Uiso 1 1 calc R U . . .
H24C H 0.825000 0.559313 0.529503 0.163 Uiso 1 1 calc R U . . .
C25 C 0.8624(4) 0.4476(8) 0.3394(15) 0.053(3) Uani 0.592(12) 1 d D U P A 1
H25A H 0.876906 0.437010 0.388725 0.063 Uiso 0.592(12) 1 calc R U P A 1
H25B H 0.886642 0.407730 0.315600 0.063 Uiso 0.592(12) 1 calc R U P A 1
C26 C 0.8966(6) 0.5271(7) 0.3258(5) 0.067(2) Uani 0.592(12) 1 d D U P A 1
H26A H 0.893986 0.532655 0.276159 0.080 Uiso 0.592(12) 1 calc R U P A 1
H26B H 0.866160 0.568692 0.340351 0.080 Uiso 0.592(12) 1 calc R U P A 1
C27 C 0.9746(6) 0.5392(9) 0.3607(8) 0.095(4) Uani 0.592(12) 1 d D U P A 1
H27A H 0.991057 0.589977 0.345885 0.114 Uiso 0.592(12) 1 calc R U P A 1
H27B H 1.005182 0.498897 0.344359 0.114 Uiso 0.592(12) 1 calc R U P A 1
C28 C 0.9901(10) 0.5376(11) 0.4371(7) 0.149(5) Uani 0.592(12) 1 d D U P A 1
H28A H 0.956078 0.572458 0.454327 0.224 Uiso 0.592(12) 1 calc R U P A 1
H28B H 1.040815 0.554500 0.454008 0.224 Uiso 0.592(12) 1 calc R U P A 1
H28C H 0.983680 0.484706 0.452854 0.224 Uiso 0.592(12) 1 calc R U P A 1
C25' C 0.8631(5) 0.4301(12) 0.342(3) 0.066(5) Uani 0.408(12) 1 d D U P A 2
H25C H 0.877752 0.398219 0.383067 0.080 Uiso 0.408(12) 1 calc R U P A 2
H25D H 0.885824 0.408068 0.304740 0.080 Uiso 0.408(12) 1 calc R U P A 2
C26' C 0.8870(9) 0.5155(11) 0.3556(13) 0.094(5) Uani 0.408(12) 1 d D U P A 2
H26C H 0.874486 0.544662 0.312310 0.113 Uiso 0.408(12) 1 calc R U P A 2
H26D H 0.857635 0.537797 0.387462 0.113 Uiso 0.408(12) 1 calc R U P A 2
C27' C 0.9664(12) 0.5287(14) 0.3844(14) 0.121(8) Uani 0.408(12) 1 d D U P A 2
H27C H 0.996105 0.520214 0.348716 0.145 Uiso 0.408(12) 1 calc R U P A 2
H27D H 0.983133 0.491458 0.421845 0.145 Uiso 0.408(12) 1 calc R U P A 2
C28' C 0.9770(14) 0.6097(13) 0.4108(13) 0.156(6) Uani 0.408(12) 1 d D U P A 2
H28D H 0.951652 0.645759 0.376397 0.234 Uiso 0.408(12) 1 calc R U P A 2
H28E H 1.029642 0.621912 0.420805 0.234 Uiso 0.408(12) 1 calc R U P A 2
H28F H 0.956726 0.614466 0.452466 0.234 Uiso 0.408(12) 1 calc R U P A 2
N2 N 0.31260(19) 0.9762(2) 0.2887(2) 0.0712(11) Uani 1 1 d D . . . .
C29 C 0.2821(3) 0.9793(3) 0.3567(3) 0.0768(15) Uani 1 1 d . . . . .
H29A H 0.310852 1.018202 0.387048 0.092 Uiso 1 1 calc R U . . .
H29B H 0.230554 0.997672 0.346121 0.092 Uiso 1 1 calc R U . . .
C30 C 0.2840(3) 0.9026(3) 0.3958(3) 0.0768(14) Uani 1 1 d . . . . .
H30A H 0.335602 0.884584 0.408179 0.092 Uiso 1 1 calc R U . . .
H30B H 0.255933 0.863006 0.365789 0.092 Uiso 1 1 calc R U . . .
C31 C 0.2511(3) 0.9107(4) 0.4615(3) 0.0891(18) Uani 1 1 d . . . . .
H31A H 0.275112 0.954880 0.488503 0.107 Uiso 1 1 calc R U . . .
H31B H 0.198047 0.922705 0.448445 0.107 Uiso 1 1 calc R U . . .
C32 C 0.2601(3) 0.8396(4) 0.5055(3) 0.0877(17) Uani 1 1 d . . . . .
H32A H 0.233749 0.796225 0.480246 0.132 Uiso 1 1 calc R U . . .
H32B H 0.240042 0.849393 0.546653 0.132 Uiso 1 1 calc R U . . .
H32C H 0.312460 0.826721 0.518203 0.132 Uiso 1 1 calc R U . . .
C33 C 0.2659(2) 0.9215(3) 0.2368(3) 0.0615(11) Uani 1 1 d . . . . .
H33A H 0.269016 0.868372 0.255812 0.074 Uiso 1 1 calc R U . . .
H33B H 0.286856 0.920369 0.194744 0.074 Uiso 1 1 calc R U . . .
C34 C 0.1841(2) 0.9453(3) 0.2181(3) 0.0767(14) Uani 1 1 d D . . . .
H34A H 0.161536 0.943609 0.259224 0.092 Uiso 0.74(2) 1 calc R U P B 1
H34B H 0.180119 0.998917 0.200190 0.092 Uiso 0.74(2) 1 calc R U P B 1
H34C H 0.161738 0.934748 0.258438 0.092 Uiso 0.26(2) 1 calc R U P B 2
H34D H 0.182740 1.002151 0.211338 0.092 Uiso 0.26(2) 1 calc R U P B 2
C37 C 0.3129(3) 1.0594(3) 0.2636(4) 0.0867(18) Uani 1 1 d . . . . .
H37A H 0.350615 1.088922 0.295221 0.104 Uiso 1 1 calc R U . . .
H37B H 0.264492 1.083101 0.265039 0.104 Uiso 1 1 calc R U . . .
C38 C 0.3285(3) 1.0674(3) 0.1909(4) 0.0931(19) Uani 1 1 d D . . . .
H38A H 0.367973 1.031277 0.183910 0.112 Uiso 0.705(10) 1 calc R U P C 1
H38B H 0.283718 1.055815 0.156776 0.112 Uiso 0.705(10) 1 calc R U P C 1
H38C H 0.293944 1.031227 0.162786 0.112 Uiso 0.295(10) 1 calc R U P C 2
H38D H 0.378172 1.045138 0.192954 0.112 Uiso 0.295(10) 1 calc R U P C 2
C35 C 0.1438(8) 0.8895(6) 0.1643(6) 0.075(3) Uani 0.74(2) 1 d D U P B 1
H35A H 0.094835 0.911089 0.144713 0.091 Uiso 0.74(2) 1 calc R U P B 1
H35B H 0.171915 0.884389 0.126961 0.091 Uiso 0.74(2) 1 calc R U P B 1
C36 C 0.1343(5) 0.8099(5) 0.1940(8) 0.092(4) Uani 0.74(2) 1 d D U P B 1
H36A H 0.180495 0.780895 0.198377 0.138 Uiso 0.74(2) 1 calc R U P B 1
H36B H 0.095192 0.781742 0.163868 0.138 Uiso 0.74(2) 1 calc R U P B 1
H36C H 0.121204 0.815721 0.238993 0.138 Uiso 0.74(2) 1 calc R U P B 1
C39 C 0.3527(4) 1.1520(4) 0.1840(4) 0.079(2) Uani 0.705(10) 1 d D U P C 1
H39A H 0.404829 1.159178 0.205909 0.095 Uiso 0.705(10) 1 calc R U P C 1
H39B H 0.321924 1.187908 0.205261 0.095 Uiso 0.705(10) 1 calc R U P C 1
C40 C 0.3420(5) 1.1664(5) 0.1065(5) 0.098(3) Uani 0.705(10) 1 d D U P C 1
H40A H 0.291051 1.154590 0.085281 0.147 Uiso 0.705(10) 1 calc R U P C 1
H40B H 0.375422 1.132893 0.087008 0.147 Uiso 0.705(10) 1 calc R U P C 1
H40C H 0.352676 1.220746 0.098157 0.147 Uiso 0.705(10) 1 calc R U P C 1
C41 C 0.3906(3) 0.9355(4) 0.3086(4) 0.0457(17) Uani 0.629(10) 1 d D U P D 1
H41A H 0.382585 0.881718 0.322734 0.055 Uiso 0.629(10) 1 calc R U P D 1
H41B H 0.412438 0.932499 0.267106 0.055 Uiso 0.629(10) 1 calc R U P D 1
C42 C 0.4482(4) 0.9743(5) 0.3661(4) 0.0610(19) Uani 0.629(10) 1 d D U P D 1
H42A H 0.422708 1.013894 0.388931 0.073 Uiso 0.629(10) 1 calc R U P D 1
H42B H 0.467185 0.934254 0.400408 0.073 Uiso 0.629(10) 1 calc R U P D 1
C43 C 0.5119(4) 1.0116(6) 0.3436(5) 0.080(3) Uani 0.629(10) 1 d D U P D 1
H43A H 0.493365 1.053410 0.310904 0.096 Uiso 0.629(10) 1 calc R U P D 1
H43B H 0.536494 0.972714 0.319163 0.096 Uiso 0.629(10) 1 calc R U P D 1
C44 C 0.5687(5) 1.0459(8) 0.4015(6) 0.086(3) Uani 0.629(10) 1 d D U P D 1
H44A H 0.544732 1.083760 0.426720 0.129 Uiso 0.629(10) 1 calc R U P D 1
H44B H 0.607595 1.071656 0.382637 0.129 Uiso 0.629(10) 1 calc R U P D 1
H44C H 0.590199 1.004405 0.432387 0.129 Uiso 0.629(10) 1 calc R U P D 1
C35' C 0.1341(19) 0.9095(14) 0.1569(13) 0.064(5) Uani 0.26(2) 1 d D U P B 2
H35C H 0.082166 0.915213 0.161997 0.077 Uiso 0.26(2) 1 calc R U P B 2
H35D H 0.140390 0.937270 0.115052 0.077 Uiso 0.26(2) 1 calc R U P B 2
C36' C 0.1516(13) 0.8245(15) 0.1502(17) 0.078(7) Uani 0.26(2) 1 d D U P B 2
H36D H 0.162318 0.814656 0.104831 0.116 Uiso 0.26(2) 1 calc R U P B 2
H36E H 0.109255 0.793161 0.156686 0.116 Uiso 0.26(2) 1 calc R U P B 2
H36F H 0.194446 0.810568 0.184835 0.116 Uiso 0.26(2) 1 calc R U P B 2
C39' C 0.3271(12) 1.1424(7) 0.1469(10) 0.088(5) Uani 0.295(10) 1 d D U P C 2
H39C H 0.347073 1.127381 0.106156 0.106 Uiso 0.295(10) 1 calc R U P C 2
H39D H 0.274554 1.154877 0.130562 0.106 Uiso 0.295(10) 1 calc R U P C 2
C40' C 0.3652(9) 1.2201(10) 0.1723(9) 0.075(5) Uani 0.295(10) 1 d D . P C 2
H40D H 0.417618 1.210875 0.189693 0.113 Uiso 0.295(10) 1 calc R U P C 2
H40E H 0.342396 1.241439 0.208696 0.113 Uiso 0.295(10) 1 calc R U P C 2
H40F H 0.359708 1.257045 0.134414 0.113 Uiso 0.295(10) 1 calc R U P C 2
C41' C 0.3959(4) 0.9577(7) 0.2837(8) 0.055(3) Uani 0.371(10) 1 d D U P D 2
H41C H 0.406187 0.902898 0.296644 0.066 Uiso 0.371(10) 1 calc R U P D 2
H41D H 0.401334 0.963527 0.235657 0.066 Uiso 0.371(10) 1 calc R U P D 2
C42' C 0.4554(8) 1.0097(8) 0.3291(8) 0.077(4) Uani 0.371(10) 1 d D U P D 2
H42C H 0.492376 1.023806 0.301304 0.092 Uiso 0.371(10) 1 calc R U P D 2
H42D H 0.430873 1.058396 0.338697 0.092 Uiso 0.371(10) 1 calc R U P D 2
C43' C 0.4951(11) 0.9802(10) 0.3939(9) 0.103(6) Uani 0.371(10) 1 d D U P D 2
H43C H 0.519332 0.931161 0.384762 0.124 Uiso 0.371(10) 1 calc R U P D 2
H43D H 0.458533 0.967173 0.422419 0.124 Uiso 0.371(10) 1 calc R U P D 2
C44' C 0.5532(10) 1.0319(14) 0.4357(10) 0.089(5) Uani 0.371(10) 1 d D U P D 2
H44D H 0.592098 1.042582 0.409845 0.133 Uiso 0.371(10) 1 calc R U P D 2
H44E H 0.574326 1.005745 0.478391 0.133 Uiso 0.371(10) 1 calc R U P D 2
H44F H 0.530530 1.080810 0.445840 0.133 Uiso 0.371(10) 1 calc R U P D 2
N3 N 0.6066(3) 0.8456(4) 0.5643(3) 0.1065(18) Uani 1 1 d . U . . .
C45 C 0.6653(3) 0.8303(3) 0.5556(3) 0.0815(15) Uani 1 1 d . U . . .
C46 C 0.7388(3) 0.8141(4) 0.5431(4) 0.100(2) Uani 1 1 d . . . . .
H46A H 0.735277 0.781942 0.502260 0.150 Uiso 1 1 calc R U . . .
H46B H 0.767141 0.786522 0.582291 0.150 Uiso 1 1 calc R U . . .
H46C H 0.763501 0.862951 0.536463 0.150 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 0.0181 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
_geom_angle_publ_flag
O1 V1 O7 97.30(11) . . ?
O1 V1 O8 98.52(12) . . ?
O1 V1 O9 103.47(11) . . ?
O1 V1 O10 99.79(12) . . ?
O1 V1 O19 174.66(10) . . ?
O7 V1 O19 77.37(8) . . ?
O8 V1 O7 84.14(9) . . ?
O8 V1 O10 159.61(10) . . ?
O8 V1 O19 80.68(8) . . ?
O9 V1 O7 159.23(10) . . ?
O9 V1 O8 93.17(10) . . ?
O9 V1 O10 91.22(11) . . ?
O9 V1 O19 81.87(9) . . ?
O10 V1 O7 84.72(9) . . ?
O10 V1 O19 80.25(9) . . ?
O2 V2 O7 98.01(12) . . ?
O2 V2 O11 95.38(11) . . ?
O2 V2 O14 103.74(12) . . ?
O2 V2 O15 102.89(12) . . ?
O2 V2 O19 173.19(11) . . ?
O7 V2 O11 83.57(9) . . ?
O7 V2 O19 77.75(8) . . ?
O11 V2 O19 78.94(8) . . ?
O14 V2 O7 88.69(11) . . ?
O14 V2 O11 160.21(10) . . ?
O14 V2 O15 93.30(11) . . ?
O14 V2 O19 81.63(9) . . ?
O15 V2 O7 157.87(10) . . ?
O15 V2 O11 87.29(10) . . ?
O15 V2 O19 80.74(9) . . ?
O3 V3 O8 95.95(11) . . ?
O3 V3 O11 99.07(11) . . ?
O3 V3 O12 99.30(12) . . ?
O3 V3 O16 104.41(12) . . ?
O3 V3 O19 173.72(11) . . ?
O8 V3 O19 77.80(8) . . ?
O11 V3 O8 83.61(9) . . ?
O11 V3 O19 79.83(8) . . ?
O12 V3 O8 85.33(9) . . ?
O12 V3 O11 159.42(10) . . ?
O12 V3 O19 80.90(8) . . ?
O16 V3 O8 159.63(10) . . ?
O16 V3 O11 92.24(10) . . ?
O16 V3 O12 92.12(10) . . ?
O16 V3 O19 81.84(9) . . ?
O4 V4 O9 103.10(12) . . ?
O4 V4 O12 98.96(11) . . ?
O4 V4 O13 99.94(11) . . ?
O4 V4 O17 98.34(12) . . ?
O4 V4 O19 177.25(11) . . ?
O9 V4 O12 88.70(10) . . ?
O9 V4 O13 90.80(10) . . ?
O9 V4 O17 158.57(9) . . ?
O9 V4 O19 79.65(9) . . ?
O12 V4 O17 87.85(9) . . ?
O12 V4 O19 81.00(8) . . ?
O13 V4 O12 160.70(9) . . ?
O13 V4 O17 85.59(10) . . ?
O13 V4 O19 79.93(8) . . ?
O17 V4 O19 78.91(8) . . ?
O5 V5 O10 100.32(13) . . ?
O5 V5 O13 97.47(12) . . ?
O5 V5 O14 102.93(12) . . ?
O5 V5 O18 99.59(13) . . ?
O5 V5 O19 175.88(11) . . ?
O10 V5 O13 86.51(10) . . ?
O10 V5 O18 159.29(10) . . ?
O10 V5 O19 79.98(8) . . ?
O13 V5 O19 78.43(8) . . ?
O14 V5 O10 90.94(10) . . ?
O14 V5 O13 159.57(10) . . ?
O14 V5 O18 90.11(11) . . ?
O14 V5 O19 81.16(9) . . ?
O18 V5 O13 85.33(10) . . ?
O18 V5 O19 79.75(8) . . ?
O6 V6 O15 103.94(13) . . ?
O6 V6 O16 102.84(12) . . ?
O6 V6 O17 97.34(12) . . ?
O6 V6 O18 97.70(12) . . ?
O6 V6 O19 174.25(12) . . ?
O15 V6 O16 93.34(11) . . ?
O15 V6 O17 158.19(10) . . ?
O15 V6 O18 88.39(10) . . ?
O15 V6 O19 80.83(9) . . ?
O16 V6 O17 86.47(10) . . ?
O16 V6 O18 158.30(10) . . ?
O16 V6 O19 79.87(9) . . ?
O17 V6 O19 77.66(8) . . ?
O18 V6 O17 84.03(9) . . ?
O18 V6 O19 79.06(9) . . ?
V2 O7 V1 109.86(10) . . ?
C1 O7 V1 116.57(19) . . ?
C1 O7 V2 118.32(19) . . ?
V1 O8 V3 108.47(10) . . ?
C2 O8 V1 118.83(19) . . ?
C2 O8 V3 117.82(19) . . ?
V1 O9 V4 112.38(11) . . ?
V5 O10 V1 108.57(10) . . ?
C11 O10 V1 116.8(2) . . ?
C11 O10 V5 119.3(2) . . ?
V3 O11 V2 108.88(10) . . ?
C3 O11 V2 117.51(19) . . ?
C3 O11 V3 119.54(19) . . ?
V3 O12 V4 107.76(10) . . ?
C12 O12 V3 117.4(2) . . ?
C12 O12 V4 118.3(2) . . ?
V4 O13 V5 108.48(10) . . ?
C8 O13 V4 117.4(2) . . ?
C8 O13 V5 117.2(2) . . ?
V2 O14 V5 112.14(11) . . ?
V6 O15 V2 113.47(12) . . ?
V3 O16 V6 113.51(11) . . ?
V6 O17 V4 109.22(10) . . ?
C6 O17 V4 116.5(2) . . ?
C6 O17 V6 118.1(2) . . ?
V5 O18 V6 109.15(11) . . ?
C7 O18 V5 118.2(2) . . ?
C7 O18 V6 117.9(2) . . ?
V1 O19 V2 94.95(7) . . ?
V1 O19 V3 92.72(8) . . ?
V1 O19 V5 91.20(7) . . ?
V1 O19 V6 177.21(11) . . ?
V2 O19 V3 91.75(7) . . ?
V2 O19 V5 84.96(7) . . ?
V2 O19 V6 84.95(7) . . ?
V4 O19 V1 86.09(7) . . ?
V4 O19 V2 177.78(11) . . ?
V4 O19 V3 90.16(7) . . ?
V4 O19 V5 93.06(8) . . ?
V4 O19 V6 94.11(7) . . ?
V5 O19 V3 175.09(10) . . ?
V5 O19 V6 91.57(8) . . ?
V6 O19 V3 84.50(7) . . ?
O7 C1 H1A 108.9 . . ?
O7 C1 H1B 108.9 . . ?
O7 C1 C4 113.5(3) . . ?
H1A C1 H1B 107.7 . . ?
C4 C1 H1A 108.9 . . ?
C4 C1 H1B 108.9 . . ?
O8 C2 H2A 109.0 . . ?
O8 C2 H2B 109.0 . . ?
O8 C2 C4 113.0(3) . . ?
H2A C2 H2B 107.8 . . ?
C4 C2 H2A 109.0 . . ?
C4 C2 H2B 109.0 . . ?
O11 C3 H3A 108.9 . . ?
O11 C3 H3B 108.9 . . ?
O11 C3 C4 113.2(3) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C1 C4 C2 110.5(3) . . ?
C1 C4 C3 110.7(3) . . ?
C1 C4 C5 108.9(3) . . ?
C2 C4 C3 109.5(3) . . ?
C2 C4 C5 109.1(3) . . ?
C3 C4 C5 108.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O17 C6 H6A 108.9 . . ?
O17 C6 H6B 108.9 . . ?
O17 C6 C9 113.2(3) . . ?
H6A C6 H6B 107.7 . . ?
C9 C6 H6A 108.9 . . ?
C9 C6 H6B 108.9 . . ?
O18 C7 H7A 108.9 . . ?
O18 C7 H7B 108.9 . . ?
O18 C7 C9 113.2(3) . . ?
H7A C7 H7B 107.8 . . ?
C9 C7 H7A 108.9 . . ?
C9 C7 H7B 108.9 . . ?
O13 C8 H8A 108.8 . . ?
O13 C8 H8B 108.8 . . ?
O13 C8 C9 113.7(3) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C6 C9 C10 108.8(3) . . ?
C7 C9 C6 109.9(3) . . ?
C7 C9 C8 111.2(3) . . ?
C7 C9 C10 108.0(3) . . ?
C8 C9 C6 110.5(3) . . ?
C8 C9 C10 108.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C11 H11A 109.5 . . ?
O10 C11 H11B 109.5 . . ?
O10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O12 C12 H12A 109.5 . . ?
O12 C12 H12B 109.5 . . ?
O12 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N1 C25 107.1(10) . . ?
C13 N1 C25' 113.4(18) . . ?
C17 N1 C13 111.7(3) . . ?
C17 N1 C21 110.7(3) . . ?
C17 N1 C25 112.5(6) . . ?
C17 N1 C25' 101.4(8) . . ?
C21 N1 C13 106.4(3) . . ?
C21 N1 C25 108.2(9) . . ?
C21 N1 C25' 113.3(17) . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
N1 C13 C14 113.1(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.7(3) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.9(4) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 108.7 . . ?
N1 C17 H17B 108.7 . . ?
N1 C17 C18 114.1(3) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.7(4) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 112.9(5) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 108.4 . . ?
N1 C21 H21B 108.4 . . ?
N1 C21 C22 115.6(3) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.5(4) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.6(5) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 107.0 . . ?
N1 C25 H25B 107.0 . . ?
H25A C25 H25B 106.7 . . ?
C26 C25 N1 121.4(10) . . ?
C26 C25 H25A 107.0 . . ?
C26 C25 H25B 107.0 . . ?
C25 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 C25 115.6(9) . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C26 C27 H27A 108.0 . . ?
C26 C27 H27B 108.0 . . ?
C26 C27 C28 117.1(11) . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C25' H25C 110.7 . . ?
N1 C25' H25D 110.7 . . ?
H25C C25' H25D 108.8 . . ?
C26' C25' N1 105.2(12) . . ?
C26' C25' H25C 110.7 . . ?
C26' C25' H25D 110.7 . . ?
C25' C26' H26C 108.2 . . ?
C25' C26' H26D 108.2 . . ?
H26C C26' H26D 107.4 . . ?
C27' C26' C25' 116.2(14) . . ?
C27' C26' H26C 108.2 . . ?
C27' C26' H26D 108.2 . . ?
C26' C27' H27C 109.8 . . ?
C26' C27' H27D 109.8 . . ?
C26' C27' C28' 109.4(18) . . ?
H27C C27' H27D 108.2 . . ?
C28' C27' H27C 109.8 . . ?
C28' C27' H27D 109.8 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C29 N2 C41 104.8(4) . . ?
C29 N2 C41' 124.7(6) . . ?
C33 N2 C29 110.9(4) . . ?
C33 N2 C41 105.4(4) . . ?
C33 N2 C41' 105.2(5) . . ?
C37 N2 C29 106.1(4) . . ?
C37 N2 C33 113.1(4) . . ?
C37 N2 C41 116.2(4) . . ?
C37 N2 C41' 96.0(6) . . ?
N2 C29 H29A 108.3 . . ?
N2 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 N2 115.8(3) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.2(4) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.8(4) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 108.9 . . ?
N2 C33 H33B 108.9 . . ?
N2 C33 C34 113.5(3) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C33 C34 H34C 107.2 . . ?
C33 C34 H34D 107.2 . . ?
H34A C34 H34B 108.3 . . ?
H34C C34 H34D 106.8 . . ?
C35 C34 C33 109.2(7) . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C35' C34 C33 120.5(13) . . ?
C35' C34 H34C 107.2 . . ?
C35' C34 H34D 107.2 . . ?
N2 C37 H37A 108.7 . . ?
N2 C37 H37B 108.7 . . ?
N2 C37 C38 114.1(4) . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
C37 C38 H38C 105.2 . . ?
C37 C38 H38D 105.2 . . ?
C37 C38 C39' 128.3(10) . . ?
H38A C38 H38B 108.7 . . ?
H38C C38 H38D 105.9 . . ?
C39 C38 C37 106.2(6) . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C39' C38 H38C 105.2 . . ?
C39' C38 H38D 105.2 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 111.7(8) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
C38 C39 C40 104.9(7) . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 H41A 108.0 . . ?
N2 C41 H41B 108.0 . . ?
H41A C41 H41B 107.2 . . ?
C42 C41 N2 117.3(5) . . ?
C42 C41 H41A 108.0 . . ?
C42 C41 H41B 108.0 . . ?
C41 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.4 . . ?
C43 C42 C41 115.6(7) . . ?
C43 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C42 C43 C44 114.2(8) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C35' H35C 109.5 . . ?
C34 C35' H35D 109.5 . . ?
H35C C35' H35D 108.0 . . ?
C36' C35' C34 110.9(16) . . ?
C36' C35' H35C 109.5 . . ?
C36' C35' H35D 109.5 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C38 C39' H39C 106.1 . . ?
C38 C39' H39D 106.1 . . ?
H39C C39' H39D 106.3 . . ?
C40' C39' C38 124.9(14) . . ?
C40' C39' H39C 106.1 . . ?
C40' C39' H39D 106.1 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40E 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
N2 C41' H41C 108.4 . . ?
N2 C41' H41D 108.4 . . ?
H41C C41' H41D 107.5 . . ?
C42' C41' N2 115.5(10) . . ?
C42' C41' H41C 108.4 . . ?
C42' C41' H41D 108.4 . . ?
C41' C42' H42C 107.4 . . ?
C41' C42' H42D 107.4 . . ?
H42C C42' H42D 106.9 . . ?
C43' C42' C41' 119.8(12) . . ?
C43' C42' H42C 107.4 . . ?
C43' C42' H42D 107.4 . . ?
C42' C43' H43C 107.8 . . ?
C42' C43' H43D 107.8 . . ?
C42' C43' C44' 118.0(14) . . ?
H43C C43' H43D 107.1 . . ?
C44' C43' H43C 107.8 . . ?
C44' C43' H43D 107.8 . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44E 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
N3 C45 C46 177.6(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 1.618(2) . ?
V1 O7 2.052(2) . ?
V1 O8 1.978(2) . ?
V1 O9 1.779(2) . ?
V1 O10 1.995(2) . ?
V1 O19 2.242(2) . ?
V2 O2 1.612(2) . ?
V2 O7 2.006(2) . ?
V2 O11 2.046(2) . ?
V2 O14 1.838(2) . ?
V2 O15 1.855(2) . ?
V2 O19 2.2646(19) . ?
V3 O3 1.611(2) . ?
V3 O8 2.064(2) . ?
V3 O11 1.972(2) . ?
V3 O12 1.951(2) . ?
V3 O16 1.789(2) . ?
V3 O19 2.290(2) . ?
V4 O4 1.608(2) . ?
V4 O9 1.897(2) . ?
V4 O12 2.014(2) . ?
V4 O13 1.999(2) . ?
V4 O17 2.030(2) . ?
V4 O19 2.2332(19) . ?
V5 O5 1.605(2) . ?
V5 O10 1.975(3) . ?
V5 O13 2.029(2) . ?
V5 O14 1.853(2) . ?
V5 O18 1.997(3) . ?
V5 O19 2.270(2) . ?
V6 O6 1.608(3) . ?
V6 O15 1.820(2) . ?
V6 O16 1.890(2) . ?
V6 O17 2.029(2) . ?
V6 O18 2.011(2) . ?
V6 O19 2.287(2) . ?
O7 C1 1.426(4) . ?
O8 C2 1.428(4) . ?
O10 C11 1.432(4) . ?
O11 C3 1.428(4) . ?
O12 C12 1.453(4) . ?
O13 C8 1.426(4) . ?
O17 C6 1.428(4) . ?
O18 C7 1.427(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.525(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.526(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(5) . ?
C4 C5 1.533(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C9 1.531(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.522(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.524(6) . ?
C9 C10 1.544(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N1 C13 1.525(5) . ?
N1 C17 1.505(6) . ?
N1 C21 1.516(5) . ?
N1 C25 1.543(7) . ?
N1 C25' 1.540(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.527(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.525(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.451(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.514(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.503(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.508(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.533(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.524(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.513(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.525(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.464(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.471(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C25' C26' 1.518(17) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C26' C27' 1.462(15) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C27' C28' 1.46(2) . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
N2 C29 1.537(7) . ?
N2 C33 1.512(5) . ?
N2 C37 1.489(7) . ?
N2 C41 1.555(6) . ?
N2 C41' 1.564(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.502(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.525(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.469(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.513(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 C35 1.500(7) . ?
C34 C35' 1.490(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.511(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C38 H38D 0.9700 . ?
C38 C39 1.509(7) . ?
C38 C39' 1.530(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.489(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.513(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.533(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.454(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.500(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C35' C36' 1.483(10) . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C39' C40' 1.524(10) . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
C41' C42' 1.539(13) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
C42' C43' 1.426(15) . ?
C43' H43C 0.9700 . ?
C43' H43D 0.9700 . ?
C43' C44' 1.490(15) . ?
C44' H44D 0.9600 . ?
C44' H44E 0.9600 . ?
C44' H44F 0.9600 . ?
N3 C45 1.140(7) . ?
C45 C46 1.426(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O7 C1 C4 66.7(3) . . . . ?
V1 O8 C2 C4 -67.9(3) . . . . ?
V2 O7 C1 C4 -67.8(3) . . . . ?
V2 O11 C3 C4 66.9(3) . . . . ?
V3 O8 C2 C4 66.5(3) . . . . ?
V3 O11 C3 C4 -68.7(3) . . . . ?
V4 O13 C8 C9 -66.6(4) . . . . ?
V4 O17 C6 C9 66.6(4) . . . . ?
V5 O13 C8 C9 65.2(3) . . . . ?
V5 O18 C7 C9 -66.3(4) . . . . ?
V6 O17 C6 C9 -66.5(4) . . . . ?
V6 O18 C7 C9 68.5(4) . . . . ?
O1 V1 O9 V4 -179.04(14) . . . . ?
O2 V2 O14 V5 -178.61(14) . . . . ?
O2 V2 O15 V6 174.89(13) . . . . ?
O3 V3 O16 V6 -174.65(13) . . . . ?
O4 V4 O9 V1 179.36(14) . . . . ?
O5 V5 O14 V2 -176.61(15) . . . . ?
O6 V6 O15 V2 175.96(14) . . . . ?
O6 V6 O16 V3 -179.55(14) . . . . ?
O7 V1 O9 V4 2.3(4) . . . . ?
O7 V2 O14 V5 -80.68(13) . . . . ?
O7 V2 O15 V6 14.4(4) . . . . ?
O7 C1 C4 C2 -61.3(4) . . . . ?
O7 C1 C4 C3 60.2(4) . . . . ?
O7 C1 C4 C5 178.9(3) . . . . ?
O8 V1 O9 V4 -79.49(13) . . . . ?
O8 V3 O16 V6 2.9(4) . . . . ?
O8 C2 C4 C1 60.3(4) . . . . ?
O8 C2 C4 C3 -61.9(4) . . . . ?
O8 C2 C4 C5 179.9(3) . . . . ?
O10 V1 O9 V4 80.60(14) . . . . ?
O10 V5 O14 V2 82.57(14) . . . . ?
O11 V2 O14 V5 -13.9(4) . . . . ?
O11 V2 O15 V6 79.99(13) . . . . ?
O11 V3 O16 V6 -74.69(13) . . . . ?
O11 C3 C4 C1 -60.3(4) . . . . ?
O11 C3 C4 C2 61.8(4) . . . . ?
O11 C3 C4 C5 -179.4(3) . . . . ?
O12 V3 O16 V6 85.19(13) . . . . ?
O12 V4 O9 V1 80.46(13) . . . . ?
O13 V4 O9 V1 -80.24(14) . . . . ?
O13 V5 O14 V2 0.1(4) . . . . ?
O13 C8 C9 C6 61.5(4) . . . . ?
O13 C8 C9 C7 -60.9(4) . . . . ?
O13 C8 C9 C10 -179.4(3) . . . . ?
O14 V2 O15 V6 -80.20(14) . . . . ?
O15 V2 O14 V5 77.27(14) . . . . ?
O15 V6 O16 V3 75.33(13) . . . . ?
O16 V6 O15 V2 -79.92(13) . . . . ?
O17 V4 O9 V1 -0.3(4) . . . . ?
O17 V6 O15 V2 8.9(4) . . . . ?
O17 V6 O16 V3 -82.82(13) . . . . ?
O17 C6 C9 C7 61.2(4) . . . . ?
O17 C6 C9 C8 -61.9(4) . . . . ?
O17 C6 C9 C10 179.3(4) . . . . ?
O18 V5 O14 V2 -76.75(14) . . . . ?
O18 V6 O15 V2 78.42(14) . . . . ?
O18 V6 O16 V3 -18.7(3) . . . . ?
O18 C7 C9 C6 -62.1(4) . . . . ?
O18 C7 C9 C8 60.6(4) . . . . ?
O18 C7 C9 C10 179.3(3) . . . . ?
O19 V1 O9 V4 0.62(12) . . . . ?
O19 V2 O14 V5 -2.86(12) . . . . ?
O19 V2 O15 V6 0.76(12) . . . . ?
O19 V3 O16 V6 4.70(11) . . . . ?
O19 V4 O9 V1 -0.63(12) . . . . ?
O19 V5 O14 V2 2.86(12) . . . . ?
O19 V6 O15 V2 -0.75(12) . . . . ?
O19 V6 O16 V3 -4.73(11) . . . . ?
N1 C13 C14 C15 173.7(4) . . . . ?
N1 C17 C18 C19 -166.6(4) . . . . ?
N1 C21 C22 C23 168.0(4) . . . . ?
N1 C25 C26 C27 166.7(15) . . . . ?
N1 C25' C26' C27' 174(2) . . . . ?
C13 N1 C17 C18 -54.2(4) . . . . ?
C13 N1 C21 C22 172.9(4) . . . . ?
C13 N1 C25 C26 43(2) . . . . ?
C13 N1 C25' C26' 71(3) . . . . ?
C13 C14 C15 C16 -66.0(5) . . . . ?
C17 N1 C13 C14 -62.3(4) . . . . ?
C17 N1 C21 C22 51.4(5) . . . . ?
C17 N1 C25 C26 165.9(15) . . . . ?
C17 N1 C25' C26' -169(2) . . . . ?
C17 C18 C19 C20 -175.7(6) . . . . ?
C21 N1 C13 C14 176.8(4) . . . . ?
C21 N1 C17 C18 64.2(5) . . . . ?
C21 N1 C25 C26 -71(2) . . . . ?
C21 N1 C25' C26' -50(3) . . . . ?
C21 C22 C23 C24 -73.3(6) . . . . ?
C25 N1 C13 C14 61.3(8) . . . . ?
C25 N1 C17 C18 -174.7(12) . . . . ?
C25 N1 C21 C22 -72.3(10) . . . . ?
C25 C26 C27 C28 -61(2) . . . . ?
C25' N1 C13 C14 51.5(12) . . . . ?
C25' N1 C17 C18 -175(2) . . . . ?
C25' N1 C21 C22 -61.8(15) . . . . ?
C25' C26' C27' C28' -166(3) . . . . ?
N2 C29 C30 C31 -178.6(4) . . . . ?
N2 C33 C34 C35 177.5(7) . . . . ?
N2 C33 C34 C35' 166.2(17) . . . . ?
N2 C37 C38 C39 -161.1(5) . . . . ?
N2 C37 C38 C39' 174.8(10) . . . . ?
N2 C41 C42 C43 -109.7(8) . . . . ?
N2 C41' C42' C43' 99.8(19) . . . . ?
C29 N2 C33 C34 59.3(5) . . . . ?
C29 N2 C37 C38 -170.0(4) . . . . ?
C29 N2 C41 C42 -57.5(7) . . . . ?
C29 N2 C41' C42' -53.7(13) . . . . ?
C29 C30 C31 C32 -173.1(5) . . . . ?
C33 N2 C29 C30 62.8(5) . . . . ?
C33 N2 C37 C38 -48.2(5) . . . . ?
C33 N2 C41 C42 -174.6(6) . . . . ?
C33 N2 C41' C42' 176.6(9) . . . . ?
C33 C34 C35 C36 71.6(13) . . . . ?
C33 C34 C35' C36' 38(4) . . . . ?
C37 N2 C29 C30 -173.9(4) . . . . ?
C37 N2 C33 C34 -59.9(6) . . . . ?
C37 N2 C41 C42 59.3(8) . . . . ?
C37 N2 C41' C42' 60.7(11) . . . . ?
C37 C38 C39 C40 -161.0(6) . . . . ?
C37 C38 C39' C40' 48(2) . . . . ?
C41 N2 C29 C30 -50.5(5) . . . . ?
C41 N2 C33 C34 172.2(5) . . . . ?
C41 N2 C37 C38 73.9(6) . . . . ?
C41 C42 C43 C44 -177.6(8) . . . . ?
C41' N2 C29 C30 -64.5(8) . . . . ?
C41' N2 C33 C34 -163.4(7) . . . . ?
C41' N2 C37 C38 61.1(7) . . . . ?
C41' C42' C43' C44' 179.0(16) . . . . ?
