#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:04:45 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312714.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312714
loop_
_publ_author_name
'Kanthapazham, Rajakumar'
'Osipov, Artyom A.'
'Zherebtsov, Dmitry A.'
'Efremov, Andrey N.'
'Nayfert, Sergey A.'
'Adonin, Sergey A.'
'Spiridonova, Dar'ya V.'
'Atapin, Sergey V.'
_publ_section_title
;
 Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.
;
_journal_coeditor_code           AW5097
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              751
_journal_page_last               759
_journal_paper_doi               10.1107/S2052520624009818
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         '3(O12 V4), 34(H2 O), 6(C18 H26 N2)'
_chemical_formula_sum            'C108 H224 N12 O70 V12'
_chemical_formula_weight         3422.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                92.859(2)
_cell_angle_beta                 94.838(2)
_cell_angle_gamma                101.7990(10)
_cell_formula_units_Z            1
_cell_length_a                   9.07440(10)
_cell_length_b                   17.4077(2)
_cell_length_c                   25.1209(7)
_cell_measurement_reflns_used    30200
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9260
_cell_measurement_theta_min      3.2240
_cell_volume                     3861.35(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -94.00 -69.00   0.50    0.30    --  -47.38 154.00   4.00   50
  2  ω    -91.00 -10.00   0.50    0.30    --  -47.38 120.00-154.00  162
  3  ω   -115.00 -86.00   0.50    0.30    --  -47.38-154.00 -35.00   58
  4  ω     73.00 112.00   0.50    0.30    --   47.38-154.00 -35.00   78
  5  ω     65.00  91.00   0.50    0.30    --   47.38 154.00   4.00   52
  6  ω     10.00  88.00   0.50    0.30    --   47.38-120.00 122.00  156
  7  ω   -102.00 -77.00   0.50    1.60    -- -106.00 154.00   4.00   50
  8  ω   -132.00-107.00   0.50    1.60    -- -106.00-154.00 -35.00   50
  9  ω   -103.00 -70.00   0.50    1.60    -- -106.00 120.00-154.00   66
 10  ω   -152.00-107.00   0.50    1.60    -- -106.00-120.00 122.00   90
 11  ω     54.00 130.00   0.50    1.60    --  113.25 154.00   4.00  152
 12  ω     94.00 131.00   0.50    1.60    --  113.25-154.00 -35.00   74
 13  ω    103.00 128.00   0.50    1.60    --  113.25 120.00-154.00   50
 14  ω     51.00  76.00   0.50    1.60    --  113.25-120.00 122.00   50
 15  ω   -118.00 -73.00   0.50    0.30    --  -47.38-125.00 150.00   90
 16  ω   -107.00 -81.00   0.50    0.30    --  -47.38-125.00-120.00   52
 17  ω    -26.00  15.00   0.50    0.30    --   47.38 -19.00-180.00   82
 18  ω     26.00 120.00   0.50    0.30    --   47.38  77.00-150.00  188
 19  ω     35.00 120.00   0.50    0.30    --   47.38  57.00 -30.00  170
 20  ω     78.00 119.00   0.50    0.30    --   47.38 125.00-120.00   82
 21  ω    -26.00  10.00   0.50    0.30    --   47.38 -19.00 -90.00   72
 22  ω   -177.00 -98.00   0.50    1.60    -- -106.00 -77.00  60.00  158
 23  ω    -67.00 -34.00   0.50    1.60    -- -106.00  61.00  60.00   66
 24  ω   -110.00 -33.00   0.50    1.60    -- -106.00 125.00-120.00  154
 25  ω   -162.00-135.00   0.50    1.60    -- -106.00 -30.00-180.00   54
 26  ω   -108.00 -54.00   0.50    1.60    -- -106.00 109.00 156.19  108
 27  ω   -121.00 -53.00   0.50    1.60    -- -106.00 139.00   2.02  136
 28  ω    -60.00 -33.00   0.50    1.60    -- -106.00  61.00-120.00   54
 29  ω   -108.00 -74.00   0.50    1.60    -- -106.00 112.00 114.23   68
 30  ω   -170.00 -84.00   0.50    1.60    -- -106.00 -77.00-180.00  172
 31  ω   -107.00 -38.00   0.50    1.60    -- -106.00 109.00  80.00  138
 32  ω    -69.00 -33.00   0.50    1.60    -- -106.00 125.00 -30.00   72
 33  ω    -70.00 -44.00   0.50    1.60    -- -106.00 140.00  90.43   52
 34  ω    -68.00 -35.00   0.50    1.60    -- -106.00  61.00-180.00   66
 35  ω   -105.00 -79.00   0.50    1.60    -- -106.00 125.00 -30.00   52
 36  ω   -108.00 -73.00   0.50    1.60    -- -106.00 125.00-180.00   70
 37  ω   -105.00 -33.00   0.50    1.60    -- -106.00 113.00  89.88  144
 38  ω   -122.00 -97.00   0.50    1.60    -- -106.00 -30.00-180.00   50
 39  ω   -119.00 -92.00   0.50    1.60    -- -106.00 135.00  -4.16   54
 40  ω    -62.00 -34.00   0.50    1.60    -- -106.00 125.00-180.00   56
 41  ω    104.00 178.00   0.50    1.60    --  113.25  30.00-150.00  148
 42  ω     97.00 174.00   0.50    1.60    --  113.25  61.00 -90.00  154
 43  ω    102.00 177.00   0.50    1.60    --  113.25  45.00 -30.00  150
 44  ω    102.00 167.00   0.50    1.60    --  113.25  15.00  90.00  130
 45  ω     50.00 103.00   0.50    1.60    --  113.25 -77.00 120.00  106
 46  ω     42.00  71.00   0.50    1.60    --  113.25 -61.00 -60.00   58
 47  ω     42.00  67.00   0.50    1.60    --  113.25 -61.00 -30.00   50
 48  ω    134.00 175.00   0.50    1.60    --  113.25  30.00 -60.00   82
 49  ω    102.00 127.00   0.50    1.60    --  113.25  30.00 -60.00   50
 50  ω     79.00 106.00   0.50    1.60    --  113.25 -94.00 -90.00   54
 51  ω     50.00  94.00   0.50    1.60    --  113.25 -94.00   0.00   88
 52  ω     45.00  81.00   0.50    1.60    --  113.25 -77.00  90.00   72
 53  ω     47.00  77.00   0.50    1.60    --  113.25 -94.00-150.00   60
 54  ω     45.00  70.00   0.50    1.60    --  113.25 -61.00   0.00   50
 55  ω     44.00 106.00   0.50    1.60    --  113.25 -94.00-120.00  124
 56  ω     60.00 106.00   0.50    1.60    --  113.25 -94.00 -30.00   92
 57  ω    105.00 163.00   0.50    1.60    --  113.25  15.00  30.00  116
 58  ω     47.00 102.00   0.50    1.60    --  113.25 -94.00 -60.00  110
 59  ω    117.00 142.00   0.50    1.60    --  113.25  61.00  90.00   50
 60  ω     45.00  70.00   0.50    1.60    --  113.25 -61.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0369552000
_diffrn_orient_matrix_UB_12      0.0328036000
_diffrn_orient_matrix_UB_13      0.0587853000
_diffrn_orient_matrix_UB_21      -0.0021883000
_diffrn_orient_matrix_UB_22      0.0834093000
_diffrn_orient_matrix_UB_23      -0.0174017000
_diffrn_orient_matrix_UB_31      -0.1702726000
_diffrn_orient_matrix_UB_32      -0.0133998000
_diffrn_orient_matrix_UB_33      0.0068771000
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         2.599
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.930
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.480
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         14611
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.495
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1236
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3152
_refine_ls_wR_factor_ref         0.3227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12930
_reflns_number_total             14611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            aw5097sup1.cif
_cod_data_source_block           hmbv
_cod_depositor_comments
'Adding full bibliography for 2312709--2312717.cif.'
_cod_database_code               2312714
_cod_database_fobs_code          2312714
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C18 H27 N2 V O4'
_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   0.693
_shelx_estimated_absorpt_t_min   0.418
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O36-H36B = O36-H36A = O21-H21B = O21-H21A
 0.87 with sigma of 0.00001
 H21A-H21B = H36B-H36A
 1.376 with sigma of 0.00001
 O35A-H35C = O35A-H35D = O35-H35B = O35-H35A
 0.87 with sigma of 0.0001
 H35A-H35B = H35D-H35C
 1.376 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(O36) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O33) = Uanis(O33A)
Uanis(O34) = Uanis(O34A)
Uanis(O28A) = Uanis(O28)
Uanis(O35A) = Uanis(O35)
4. Others
 Sof(O34A)=Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(O34)=Sof(H34A)=Sof(H34B)=FVAR(1)
 Sof(O35A)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(O35)=Sof(H35A)=Sof(H35B)=FVAR(2)
 Sof(O33A)=Sof(H33A)=Sof(H33B)=1-FVAR(3)
 Sof(O33)=Sof(H33C)=Sof(H33D)=FVAR(3)
 Sof(O28A)=Sof(H28D)=Sof(H28E)=1-FVAR(4)
 Sof(O28)=Sof(H28F)=Sof(H28G)=FVAR(4)
 Sof(O21)=Sof(H21A)=Sof(H21B)=1-FVAR(5)
 Sof(O36)=Sof(H36A)=Sof(H36B)=FVAR(5)
5.a Free rotating group:
 O29(H29D,H29E), O30(H30A,H30B), O31(H31A,H31B), O25(H25A,H25B), O23(H23A,
 H23B), O24(H24A,H24B), O22(H22A,H22B), O19(H19D,H19E), O20(H20A,H20B),
 O32(H32A,H32B), O27(H27D,H27E), O26(H26A,H26B), O28A(H28D,H28E), O35(H35A,
 H35B), O34(H34A,H34B), O33A(H33A,H33B), O33(H33C,H33D), O34A(H34C,H34D),
 O35A(H35C,H35D), O28(H28F,H28G)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C6(H6), C26(H26), C36(H36), C23(H23), C45(H45), C25(H25), C46(H46),
 C55(H55), C15(H15), C56(H56), C35(H35), C42(H42), C16(H16), C32(H32), C53(H53),
  C3(H3), C52(H52), C5(H5), C33(H33), C2(H2), C43(H43), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C47(H47A,H47B,H47C), C39(H39A,H39B,
 H39C), C48(H48A,H48B,H48C), C7(H7A,H7B,H7C), C38(H38A,H38B,H38C), C59(H59A,
 H59B,H59C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C58(H58A,H58B,H58C),
 C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C),
  C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_original_sample_id HMBV
_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 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.614
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_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V5 V 0.38742(8) 0.02088(4) 0.08185(3) 0.0121(2) Uani 1 1 d . . . . .
V6 V 0.38610(8) 0.09979(5) -0.03513(3) 0.0124(2) Uani 1 1 d . . . . .
V2 V 0.43924(8) 0.78114(4) 0.28986(3) 0.0091(2) Uani 1 1 d . . . . .
V4 V 0.65632(8) 0.58096(4) 0.36637(3) 0.0095(2) Uani 1 1 d . . . . .
V3 V 0.40857(7) 0.68680(4) 0.40243(3) 0.0094(2) Uani 1 1 d . . . . .
V1 V 0.64583(8) 0.65125(4) 0.24420(3) 0.0098(2) Uani 1 1 d . . . . .
O17 O 0.2518(4) 0.1187(2) -0.07813(13) 0.0151(7) Uani 1 1 d . . . . .
O16 O 0.3066(3) 0.05650(19) 0.02206(14) 0.0152(7) Uani 1 1 d . . . . .
O4 O 0.7230(3) 0.61524(19) 0.30416(13) 0.0154(7) Uani 1 1 d . . . . .
O11 O 0.7970(4) 0.5600(2) 0.40579(14) 0.0191(7) Uani 1 1 d . . . . .
O12 O 0.5236(4) 0.5020(2) 0.35418(13) 0.0171(7) Uani 1 1 d . . . . .
O10 O 0.5885(4) 0.6579(2) 0.40083(13) 0.0192(7) Uani 1 1 d . . . . .
O7 O 0.3542(3) 0.7190(2) 0.33820(13) 0.0173(7) Uani 1 1 d . . . . .
O8 O 0.4219(4) 0.7580(2) 0.44972(14) 0.0206(7) Uani 1 1 d . . . . .
O2 O 0.5101(4) 0.5812(2) 0.21408(15) 0.0241(8) Uani 1 1 d . . . . .
O1 O 0.7818(4) 0.6730(2) 0.20415(13) 0.0204(7) Uani 1 1 d . . . . .
O29 O 0.5495(4) 0.9137(2) 0.42614(16) 0.0242(8) Uani 1 1 d G . . . .
H29D H 0.536697 0.912472 0.391417 0.036 Uiso 1 1 d G U . . .
H29E H 0.516978 0.865261 0.433657 0.036 Uiso 1 1 d G U . . .
O6 O 0.3088(4) 0.7926(2) 0.24227(13) 0.0193(7) Uani 1 1 d . . . . .
O9 O 0.2770(3) 0.61149(19) 0.41403(13) 0.0181(7) Uani 1 1 d . . . . .
O5 O 0.5212(4) 0.8668(2) 0.31803(14) 0.0220(7) Uani 1 1 d . . . . .
O30 O 0.0530(4) 0.6140(2) 0.47817(14) 0.0237(8) Uani 1 1 d G . . . .
H30A H 0.109680 0.643409 0.457657 0.036 Uiso 1 1 d G U . . .
H30B H -0.030899 0.595419 0.458139 0.036 Uiso 1 1 d G U . . .
O31 O 0.1591(4) 0.5905(2) 0.57807(15) 0.0256(8) Uani 1 1 d G . . . .
H31A H 0.132892 0.591212 0.543945 0.038 Uiso 1 1 d G U . . .
H31B H 0.207418 0.638256 0.587728 0.038 Uiso 1 1 d G U . . .
O25 O 1.6684(4) 0.6113(3) 1.03638(17) 0.0316(9) Uani 1 1 d G . . . .
H25A H 1.708984 0.654131 1.056083 0.047 Uiso 1 1 d G U . . .
H25B H 1.629842 0.578351 1.059033 0.047 Uiso 1 1 d G U . . .
O23 O 0.0083(4) 0.7979(2) 0.25266(15) 0.0262(8) Uani 1 1 d G . . . .
H23A H 0.094161 0.783114 0.257352 0.039 Uiso 1 1 d G U . . .
H23B H -0.052571 0.758056 0.234894 0.039 Uiso 1 1 d G U . . .
N1 N 0.7058(4) 0.6431(2) 0.56092(15) 0.0144(8) Uani 1 1 d . . . . .
O24 O 1.6430(4) 0.6319(2) 0.92854(17) 0.0284(9) Uani 1 1 d G . . . .
H24A H 1.642199 0.629846 0.963037 0.043 Uiso 1 1 d G U . . .
H24B H 1.590586 0.667089 0.920449 0.043 Uiso 1 1 d G U . . .
O22 O 0.5246(5) 0.4318(2) 0.24854(18) 0.0308(9) Uani 1 1 d G . . . .
H22A H 0.545451 0.476659 0.234219 0.046 Uiso 1 1 d G U . . .
H22B H 0.427100 0.422275 0.249694 0.046 Uiso 1 1 d G U . . .
O19 O 1.8218(4) 0.7398(2) 1.10338(15) 0.0250(8) Uani 1 1 d G . . . .
H19D H 1.801153 0.786219 1.101150 0.037 Uiso 1 1 d G U . . .
H19E H 1.822424 0.731650 1.137314 0.037 Uiso 1 1 d G U . . .
N5 N 0.0013(4) 0.1681(2) 0.60282(16) 0.0132(8) Uani 1 1 d . . . . .
O3 O 0.5807(4) 0.7384(2) 0.26016(15) 0.0272(8) Uani 1 1 d . . . . .
N3 N 1.2527(5) 0.6949(2) 1.10646(16) 0.0172(8) Uani 1 1 d . . . . .
N2 N 1.0334(4) 0.8428(2) 0.94332(17) 0.0148(8) Uani 1 1 d . . . . .
O20 O 1.4840(5) 0.7553(2) 0.9121(2) 0.0372(10) Uani 1 1 d G . . . .
H20A H 1.516351 0.795299 0.893647 0.056 Uiso 1 1 d G U . . .
H20B H 1.489594 0.775290 0.944777 0.056 Uiso 1 1 d G U . . .
N4 N 0.9323(4) 0.4884(2) 0.72601(15) 0.0111(7) Uani 1 1 d . . . . .
N6 N -0.1624(4) -0.0202(2) 0.21391(15) 0.0133(7) Uani 1 1 d . . . . .
O32 O 0.6954(5) 0.2689(3) 0.3721(2) 0.0440(12) Uani 1 1 d G . . . .
H32A H 0.648427 0.224968 0.383517 0.066 Uiso 1 1 d G U . . .
H32B H 0.788888 0.263980 0.372140 0.066 Uiso 1 1 d G U . . .
O27 O 1.6357(6) 1.0486(3) 0.78150(17) 0.0399(10) Uani 1 1 d G . . . .
H27D H 1.672819 1.027270 0.808738 0.060 Uiso 1 1 d G U . . .
H27E H 1.599839 1.009446 0.757968 0.060 Uiso 1 1 d G U . . .
O26 O 1.4956(5) 0.5214(3) 1.10626(16) 0.0337(9) Uani 1 1 d G . . . .
H26A H 1.449722 0.472117 1.103536 0.051 Uiso 1 1 d G U . . .
H26B H 1.496013 0.536069 1.139904 0.051 Uiso 1 1 d G U . . .
C22 C 1.2598(5) 0.6115(3) 0.96580(18) 0.0105(8) Uani 1 1 d . . . . .
H22 H 1.332255 0.603973 0.941924 0.013 Uiso 1 1 calc R U . . .
C51 C -0.0695(5) 0.0776(3) 0.37641(19) 0.0122(9) Uani 1 1 d . . . . .
C6 C 0.9600(5) 0.7315(3) 0.68488(19) 0.0133(9) Uani 1 1 d . . . . .
H6 H 1.065349 0.747934 0.695237 0.016 Uiso 1 1 calc R U . . .
O18 O 0.5116(5) 0.1772(3) -0.01796(19) 0.0405(10) Uani 1 1 d . U . . .
C26 C 1.0020(5) 0.5989(3) 0.98506(19) 0.0113(9) Uani 1 1 d . . . . .
H26 H 0.896769 0.581952 0.974618 0.014 Uiso 1 1 calc R U . . .
C24 C 1.2042(5) 0.6556(3) 1.05193(17) 0.0102(8) Uani 1 1 d . . . . .
C21 C 1.1051(5) 0.5893(3) 0.94816(18) 0.0112(8) Uani 1 1 d . . . . .
C36 C 0.9204(5) 0.5740(3) 0.86649(19) 0.0132(9) Uani 1 1 d . . . . .
H36 H 0.857460 0.599749 0.886203 0.016 Uiso 1 1 calc R U . . .
C23 C 1.3093(5) 0.6442(2) 1.01753(18) 0.0109(8) Uani 1 1 d . . . . .
H23 H 1.414334 0.658454 1.028961 0.013 Uiso 1 1 calc R U . . .
C45 C 0.0958(5) 0.1100(2) 0.52160(18) 0.0127(8) Uani 1 1 d . . . . .
H45 H 0.177928 0.098290 0.543445 0.015 Uiso 1 1 calc R U . . .
C25 C 1.0494(5) 0.6324(3) 1.03643(18) 0.0124(9) Uani 1 1 d . . . . .
H25 H 0.977713 0.639470 1.060712 0.015 Uiso 1 1 calc R U . . .
C46 C 0.0780(5) 0.0899(3) 0.46673(18) 0.0131(8) Uani 1 1 d . . . . .
H46 H 0.149984 0.065291 0.451297 0.016 Uiso 1 1 calc R U . . .
C31 C 1.0542(5) 0.5599(3) 0.89250(18) 0.0121(9) Uani 1 1 d . . . . .
C55 C -0.2486(5) 0.0216(3) 0.29951(18) 0.0132(9) Uani 1 1 d . . . . .
H55 H -0.349709 0.004909 0.283620 0.016 Uiso 1 1 calc R U . . .
C34 C 0.9687(5) 0.5125(3) 0.78419(18) 0.0118(8) Uani 1 1 d . . . . .
C4 C 0.7557(5) 0.6772(3) 0.61728(18) 0.0120(8) Uani 1 1 d . . . . .
C54 C -0.1267(5) 0.0153(2) 0.27049(17) 0.0113(8) Uani 1 1 d . . . . .
C15 C 1.0815(5) 0.7748(3) 0.8580(2) 0.0155(9) Uani 1 1 d . . . . .
H15 H 1.171773 0.763997 0.875137 0.019 Uiso 1 1 calc R U . . .
C56 C -0.2186(5) 0.0529(3) 0.35246(18) 0.0128(8) Uani 1 1 d . . . . .
H56 H -0.300418 0.057739 0.372707 0.015 Uiso 1 1 calc R U . . .
C35 C 0.8774(5) 0.5514(2) 0.81283(19) 0.0126(9) Uani 1 1 d . . . . .
H35 H 0.787109 0.562274 0.795807 0.015 Uiso 1 1 calc R U . . .
C42 C -0.1433(5) 0.1443(3) 0.45771(19) 0.0154(9) Uani 1 1 d . . . . .
H42 H -0.225362 0.156288 0.435933 0.018 Uiso 1 1 calc R U . . .
C16 C 1.0377(5) 0.7513(3) 0.80465(19) 0.0136(9) Uani 1 1 d . . . . .
H16 H 1.099266 0.724405 0.785127 0.016 Uiso 1 1 calc R U . . .
C44 C -0.0083(5) 0.1475(3) 0.54405(18) 0.0126(8) Uani 1 1 d . . . . .
C18 C 1.1856(5) 0.8286(3) 0.9645(2) 0.0198(10) Uani 1 1 d . . . . .
H18A H 1.185197 0.772330 0.960228 0.030 Uiso 1 1 calc R U . . .
H18B H 1.206066 0.846523 1.002506 0.030 Uiso 1 1 calc R U . . .
H18C H 1.264341 0.857905 0.944462 0.030 Uiso 1 1 calc R U . . .
C32 C 1.1430(5) 0.5197(3) 0.8630(2) 0.0166(9) Uani 1 1 d . . . . .
H32 H 1.232556 0.507962 0.880049 0.020 Uiso 1 1 calc R U . . .
C53 C 0.0218(5) 0.0412(3) 0.29290(19) 0.0158(9) Uani 1 1 d . . . . .
H53 H 0.103753 0.037687 0.272382 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6501(5) 0.6850(3) 0.65308(19) 0.0133(8) Uani 1 1 d . . . . .
H3 H 0.544898 0.669798 0.642089 0.016 Uiso 1 1 calc R U . . .
C8 C 0.7697(5) 0.7013(3) 0.52209(19) 0.0172(9) Uani 1 1 d . . . . .
H8A H 0.748440 0.752818 0.531967 0.026 Uiso 1 1 calc R U . . .
H8B H 0.722913 0.683345 0.485807 0.026 Uiso 1 1 calc R U . . .
H8C H 0.879295 0.705543 0.523223 0.026 Uiso 1 1 calc R U . . .
C14 C 0.9907(5) 0.8146(3) 0.88632(19) 0.0143(9) Uani 1 1 d . . . . .
C52 C 0.0487(5) 0.0721(3) 0.34555(18) 0.0133(9) Uani 1 1 d . . . . .
H52 H 0.149996 0.090033 0.360900 0.016 Uiso 1 1 calc R U . . .
C5 C 0.9089(5) 0.7008(3) 0.63254(19) 0.0153(9) Uani 1 1 d . . . . .
H5 H 0.979740 0.696142 0.607413 0.018 Uiso 1 1 calc R U . . .
C11 C 0.9047(5) 0.7662(3) 0.77866(18) 0.0136(9) Uani 1 1 d . . . . .
C33 C 1.1017(5) 0.4969(3) 0.8095(2) 0.0150(9) Uani 1 1 d . . . . .
H33 H 1.163760 0.470518 0.789851 0.018 Uiso 1 1 calc R U . . .
O15 O 0.5365(7) -0.0243(4) 0.06809(19) 0.0570(16) Uani 1 1 d . . . . .
C1 C 0.8551(5) 0.7379(3) 0.72221(18) 0.0122(8) Uani 1 1 d . . . . .
C2 C 0.7009(5) 0.7154(3) 0.70553(18) 0.0126(8) Uani 1 1 d . . . . .
H2 H 0.629295 0.720737 0.730206 0.015 Uiso 1 1 calc R U . . .
C41 C -0.0431(5) 0.1052(3) 0.43387(18) 0.0124(8) Uani 1 1 d . . . . .
C43 C -0.1271(5) 0.1662(3) 0.51182(19) 0.0162(9) Uani 1 1 d . . . . .
H43 H -0.195782 0.193617 0.526883 0.019 Uiso 1 1 calc R U . . .
C47 C 0.0076(5) 0.2542(3) 0.61368(19) 0.0172(9) Uani 1 1 d . . . . .
H47A H -0.084211 0.267671 0.596705 0.026 Uiso 1 1 calc R U . . .
H47B H 0.096407 0.284649 0.599038 0.026 Uiso 1 1 calc R U . . .
H47C H 0.014658 0.266657 0.652416 0.026 Uiso 1 1 calc R U . . .
C39 C 0.7825(5) 0.5028(3) 0.70423(18) 0.0152(9) Uani 1 1 d . . . . .
H39A H 0.702981 0.475167 0.724677 0.023 Uiso 1 1 calc R U . . .
H39B H 0.761788 0.483225 0.666508 0.023 Uiso 1 1 calc R U . . .
H39C H 0.784471 0.559325 0.707221 0.023 Uiso 1 1 calc R U . . .
O13 O 0.2550(5) -0.0359(3) 0.10929(19) 0.0440(11) Uani 1 1 d . U . . .
C12 C 0.8166(5) 0.8064(3) 0.80829(19) 0.0147(9) Uani 1 1 d . . . . .
H12 H 0.726591 0.817713 0.791346 0.018 Uiso 1 1 calc R U . . .
C13 C 0.8583(5) 0.8300(3) 0.86178(19) 0.0158(9) Uani 1 1 d . . . . .
H13 H 0.796715 0.856584 0.881526 0.019 Uiso 1 1 calc R U . . .
C48 C 0.1398(5) 0.1501(3) 0.63267(19) 0.0187(10) Uani 1 1 d . . . . .
H48A H 0.230112 0.175746 0.616539 0.028 Uiso 1 1 calc R U . . .
H48B H 0.132853 0.093062 0.630674 0.028 Uiso 1 1 calc R U . . .
H48C H 0.146475 0.169667 0.670239 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5351(5) 0.6237(3) 0.54871(19) 0.0192(10) Uani 1 1 d . . . . .
H7A H 0.490694 0.583806 0.572230 0.029 Uiso 1 1 calc R U . . .
H7B H 0.509053 0.603394 0.511269 0.029 Uiso 1 1 calc R U . . .
H7C H 0.495397 0.671356 0.554734 0.029 Uiso 1 1 calc R U . . .
C38 C 0.9278(5) 0.4014(3) 0.7155(2) 0.0185(9) Uani 1 1 d . . . . .
H38A H 1.029061 0.391145 0.724119 0.028 Uiso 1 1 calc R U . . .
H38B H 0.894640 0.385789 0.677663 0.028 Uiso 1 1 calc R U . . .
H38C H 0.856943 0.371158 0.737890 0.028 Uiso 1 1 calc R U . . .
C59 C -0.2476(6) 0.0310(3) 0.1826(2) 0.0223(10) Uani 1 1 d . . . . .
H59A H -0.182642 0.083135 0.181156 0.033 Uiso 1 1 calc R U . . .
H59B H -0.338054 0.036111 0.199965 0.033 Uiso 1 1 calc R U . . .
H59C H -0.277498 0.007044 0.146082 0.033 Uiso 1 1 calc R U . . .
C17 C 1.0423(5) 0.9302(3) 0.9504(2) 0.0190(10) Uani 1 1 d . . . . .
H17A H 1.069096 0.947937 0.988230 0.029 Uiso 1 1 calc R U . . .
H17B H 0.943982 0.941771 0.938459 0.029 Uiso 1 1 calc R U . . .
H17C H 1.119531 0.957639 0.928988 0.029 Uiso 1 1 calc R U . . .
C37 C 1.0543(5) 0.5347(3) 0.69512(19) 0.0162(9) Uani 1 1 d . . . . .
H37A H 1.060957 0.591183 0.702622 0.024 Uiso 1 1 calc R U . . .
H37B H 1.028586 0.521170 0.656655 0.024 Uiso 1 1 calc R U . . .
H37C H 1.151859 0.521634 0.706203 0.024 Uiso 1 1 calc R U . . .
C58 C -0.2631(5) -0.1012(3) 0.2133(2) 0.0192(10) Uani 1 1 d . . . . .
H58A H -0.352980 -0.097678 0.231570 0.029 Uiso 1 1 calc R U . . .
H58B H -0.207462 -0.136384 0.231682 0.029 Uiso 1 1 calc R U . . .
H58C H -0.294180 -0.121913 0.176130 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7599(6) 0.5674(3) 0.5520(2) 0.0193(10) Uani 1 1 d . . . . .
H9A H 0.869358 0.576911 0.561469 0.029 Uiso 1 1 calc R U . . .
H9B H 0.736713 0.548329 0.514207 0.029 Uiso 1 1 calc R U . . .
H9C H 0.708627 0.527827 0.574409 0.029 Uiso 1 1 calc R U . . .
O28A O 0.3926(9) 0.0671(7) 0.2979(5) 0.041(2) Uani 0.68(2) 1 d G . P A 2
H28D H 0.374020 0.020618 0.281091 0.061 Uiso 0.68(2) 1 d G U P A 2
H28E H 0.304630 0.079728 0.297632 0.061 Uiso 0.68(2) 1 d G U P A 2
O35 O 0.4994(7) 0.8077(3) 0.5584(2) 0.0327(12) Uani 0.765(8) 1 d DG . P B 1
H35A H 0.474888 0.799703 0.524025 0.049 Uiso 0.765(8) 1 d DG U P B 1
H35B H 0.586732 0.794455 0.563381 0.049 Uiso 0.765(8) 1 d DG U P B 1
O34 O 0.6052(6) 0.9605(3) 0.5964(2) 0.0264(11) Uani 0.709(7) 1 d G . P C 1
H34A H 0.552357 0.916879 0.580410 0.040 Uiso 0.709(7) 1 d G U P C 1
H34B H 0.556429 0.996309 0.586415 0.040 Uiso 0.709(7) 1 d G U P C 1
C19 C 0.9155(6) 0.8015(3) 0.9772(2) 0.0232(11) Uani 1 1 d . . . . .
H19A H 0.907314 0.744523 0.972454 0.035 Uiso 1 1 calc R U . . .
H19B H 0.817555 0.814214 0.966248 0.035 Uiso 1 1 calc R U . . .
H19C H 0.945269 0.819043 1.015009 0.035 Uiso 1 1 calc R U . . .
O14 O 0.4549(7) 0.0965(3) 0.1268(2) 0.0542(14) Uani 1 1 d . . . . .
C49 C -0.1361(5) 0.1220(3) 0.6254(2) 0.0208(10) Uani 1 1 d . . . . .
H49A H -0.147035 0.065865 0.615187 0.031 Uiso 1 1 calc R U . . .
H49B H -0.226407 0.139706 0.611064 0.031 Uiso 1 1 calc R U . . .
H49C H -0.124208 0.130381 0.664491 0.031 Uiso 1 1 calc R U . . .
C57 C -0.0245(5) -0.0287(3) 0.18686(19) 0.0211(10) Uani 1 1 d . . . . .
H57A H 0.031433 -0.061721 0.207463 0.032 Uiso 1 1 calc R U . . .
H57B H 0.040330 0.023289 0.184874 0.032 Uiso 1 1 calc R U . . .
H57C H -0.055501 -0.053336 0.150612 0.032 Uiso 1 1 calc R U . . .
C27 C 1.4273(6) 0.7112(3) 1.1193(2) 0.0235(10) Uani 1 1 d . . . . .
H27A H 1.461992 0.661526 1.116695 0.035 Uiso 1 1 calc R U . . .
H27B H 1.454666 0.735918 1.155698 0.035 Uiso 1 1 calc R U . . .
H27C H 1.475477 0.746510 1.093678 0.035 Uiso 1 1 calc R U . . .
C28 C 1.1895(7) 0.6444(4) 1.1483(2) 0.0326(13) Uani 1 1 d . . . . .
H28A H 1.079910 0.640662 1.146619 0.049 Uiso 1 1 calc R U . . .
H28B H 1.236295 0.667502 1.183669 0.049 Uiso 1 1 calc R U . . .
H28C H 1.210400 0.591787 1.142443 0.049 Uiso 1 1 calc R U . . .
C29 C 1.2130(6) 0.7745(3) 1.1109(2) 0.0257(11) Uani 1 1 d . . . . .
H29A H 1.263632 0.807582 1.084561 0.039 Uiso 1 1 calc R U . . .
H29B H 1.246299 0.799084 1.146986 0.039 Uiso 1 1 calc R U . . .
H29C H 1.103272 0.768688 1.103899 0.039 Uiso 1 1 calc R U . . .
O33A O 0.6892(8) 0.3084(4) 0.2621(3) 0.0323(13) Uani 0.571(7) 1 d G . P D 2
H33A H 0.654217 0.259108 0.251742 0.048 Uiso 0.571(7) 1 d G U P D 2
H33B H 0.636510 0.333868 0.241653 0.048 Uiso 0.571(7) 1 d G U P D 2
O33 O 0.6357(10) 0.3133(6) 0.1973(4) 0.0323(13) Uani 0.429(7) 1 d G . P D 1
H33C H 0.726458 0.323007 0.187070 0.048 Uiso 0.429(7) 1 d G U P D 1
H33D H 0.622391 0.265257 0.206921 0.048 Uiso 0.429(7) 1 d G U P D 1
O21 O 0.54338(9) 0.15952(2) 0.22654(2) 0.067(4) Uani 0.559(12) 1 d D U P E 2
H21A H 0.55667(16) 0.17058(2) 0.19366(2) 0.100 Uiso 0.559(12) 1 d D U P E 2
H21B H 0.55873(10) 0.11195(2) 0.22832(2) 0.100 Uiso 0.559(12) 1 d D U P E 2
O34A O 0.5945(14) 0.9697(7) 0.5390(6) 0.0264(11) Uani 0.291(7) 1 d G . P C 2
H34C H 0.663772 1.000692 0.560715 0.040 Uiso 0.291(7) 1 d G U P C 2
H34D H 0.602246 0.989984 0.508234 0.040 Uiso 0.291(7) 1 d G U P C 2
O35A O 0.559(2) 0.8506(10) 0.6109(7) 0.0327(12) Uani 0.235(8) 1 d DG . P B 2
H35C H 0.552566 0.892706 0.629869 0.049 Uiso 0.235(8) 1 d DG U P B 2
H35D H 0.549951 0.863352 0.577860 0.049 Uiso 0.235(8) 1 d DG U P B 2
O28 O 1.604(2) 0.9047(16) 0.7200(10) 0.041(2) Uani 0.32(2) 1 d G . P A 1
H28F H 1.567145 0.900021 0.750907 0.061 Uiso 0.32(2) 1 d G U P A 1
H28G H 1.524592 0.895110 0.696757 0.061 Uiso 0.32(2) 1 d G U P A 1
O36 O 0.64362(7) 0.20046(2) 0.27262(2) 0.043(3) Uani 0.441(12) 1 d D U P E 1
H36A H 0.60016(6) 0.22284(3) 0.24731(2) 0.065 Uiso 0.441(12) 1 d D U P E 1
H36B H 0.68562(7) 0.23890(3) 0.29601(2) 0.065 Uiso 0.441(12) 1 d D U P E 1
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
O15 V5 O16 111.29(19) . . ?
O13 V5 O16 109.31(19) . . ?
O13 V5 O15 113.1(3) . . ?
O13 V5 O14 105.5(3) . . ?
O14 V5 O16 109.3(2) . . ?
O14 V5 O15 108.1(3) . . ?
O17 V6 O16 110.58(16) . . ?
O17 V6 O15 106.5(2) . 2_655 ?
O16 V6 O15 105.5(2) . 2_655 ?
O18 V6 O17 110.8(2) . . ?
O18 V6 O16 111.3(2) . . ?
O18 V6 O15 112.0(3) . 2_655 ?
O7 V2 O3 109.98(16) . . ?
O6 V2 O7 110.09(16) . . ?
O6 V2 O3 109.33(18) . . ?
O5 V2 O7 110.43(17) . . ?
O5 V2 O6 108.88(18) . . ?
O5 V2 O3 108.09(18) . . ?
O11 V4 O4 110.35(15) . . ?
O11 V4 O10 107.67(17) . . ?
O12 V4 O4 109.73(16) . . ?
O12 V4 O11 108.84(17) . . ?
O12 V4 O10 111.15(16) . . ?
O10 V4 O4 109.08(16) . . ?
O7 V3 O10 109.39(16) . . ?
O8 V3 O10 109.70(17) . . ?
O8 V3 O7 110.47(18) . . ?
O9 V3 O10 110.29(16) . . ?
O9 V3 O7 107.29(16) . . ?
O9 V3 O8 109.69(17) . . ?
O2 V1 O4 108.69(17) . . ?
O2 V1 O1 109.07(18) . . ?
O2 V1 O3 112.23(19) . . ?
O1 V1 O4 108.45(16) . . ?
O1 V1 O3 108.17(17) . . ?
O3 V1 O4 110.16(17) . . ?
V6 O16 V5 133.26(18) . . ?
V1 O4 V4 137.19(18) . . ?
V4 O10 V3 135.6(2) . . ?
V2 O7 V3 137.91(18) . . ?
H29D O29 H29E 104.5 . . ?
H30A O30 H30B 104.6 . . ?
H31A O31 H31B 104.6 . . ?
H25A O25 H25B 104.4 . . ?
H23A O23 H23B 104.6 . . ?
C4 N1 C8 109.5(3) . . ?
C4 N1 C7 112.9(4) . . ?
C4 N1 C9 109.8(3) . . ?
C8 N1 C7 107.7(3) . . ?
C8 N1 C9 110.0(4) . . ?
C9 N1 C7 107.0(4) . . ?
H24A O24 H24B 104.5 . . ?
H22A O22 H22B 104.6 . . ?
H19D O19 H19E 104.6 . . ?
C44 N5 C47 110.7(3) . . ?
C44 N5 C48 112.7(3) . . ?
C44 N5 C49 109.3(3) . . ?
C47 N5 C48 107.0(4) . . ?
C47 N5 C49 108.9(4) . . ?
C48 N5 C49 108.1(4) . . ?
V1 O3 V2 146.8(2) . . ?
C24 N3 C27 111.8(4) . . ?
C24 N3 C29 111.1(4) . . ?
C28 N3 C24 111.3(4) . . ?
C28 N3 C27 105.8(4) . . ?
C28 N3 C29 111.8(4) . . ?
C29 N3 C27 104.8(4) . . ?
C18 N2 C19 108.4(4) . . ?
C14 N2 C18 113.1(4) . . ?
C14 N2 C17 110.3(4) . . ?
C14 N2 C19 109.5(4) . . ?
C17 N2 C18 106.8(4) . . ?
C17 N2 C19 108.7(4) . . ?
H20A O20 H20B 104.6 . . ?
C34 N4 C39 112.9(3) . . ?
C34 N4 C38 110.8(3) . . ?
C34 N4 C37 108.9(3) . . ?
C39 N4 C38 107.1(4) . . ?
C39 N4 C37 108.3(3) . . ?
C38 N4 C37 108.6(3) . . ?
C54 N6 C58 109.8(3) . . ?
C59 N6 C54 108.2(4) . . ?
C59 N6 C58 108.2(4) . . ?
C59 N6 C57 109.5(4) . . ?
C57 N6 C54 113.5(3) . . ?
C57 N6 C58 107.6(4) . . ?
H32A O32 H32B 104.5 . . ?
H27D O27 H27E 104.5 . . ?
H26A O26 H26B 104.5 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(4) . . ?
C56 C51 C41 119.4(4) . . ?
C52 C51 C56 118.4(4) . . ?
C52 C51 C41 122.2(4) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 119.9(4) . . ?
C1 C6 H6 120.0 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C21 121.7(4) . . ?
C23 C24 N3 120.8(4) . . ?
C23 C24 C25 121.1(4) . . ?
C25 C24 N3 118.0(4) . . ?
C22 C21 C31 121.0(4) . . ?
C26 C21 C22 117.6(4) . . ?
C26 C21 C31 121.4(4) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C31 121.8(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C46 C45 H45 120.4 . . ?
C46 C45 C44 119.2(4) . . ?
C44 C45 H45 120.4 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C41 121.6(4) . . ?
C41 C46 H46 119.2 . . ?
C36 C31 C21 121.5(4) . . ?
C36 C31 C32 118.1(4) . . ?
C32 C31 C21 120.3(4) . . ?
C54 C55 H55 120.8 . . ?
C54 C55 C56 118.4(4) . . ?
C56 C55 H55 120.8 . . ?
C35 C34 N4 122.1(4) . . ?
C35 C34 C33 120.1(4) . . ?
C33 C34 N4 117.7(4) . . ?
C3 C4 N1 120.7(4) . . ?
C5 C4 N1 118.4(4) . . ?
C5 C4 C3 120.9(4) . . ?
C55 C54 N6 117.3(4) . . ?
C53 C54 N6 121.4(4) . . ?
C53 C54 C55 121.4(4) . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.3(4) . . ?
C55 C56 H56 119.4 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C43 C42 C41 122.2(4) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C11 121.6(4) . . ?
C11 C16 H16 119.2 . . ?
C45 C44 N5 121.8(4) . . ?
C45 C44 C43 120.5(4) . . ?
C43 C44 N5 117.7(4) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C54 C53 H53 120.4 . . ?
C52 C53 C54 119.1(4) . . ?
C52 C53 H53 120.4 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.1(4) . . ?
C2 C3 H3 120.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C14 N2 121.3(4) . . ?
C13 C14 N2 117.7(4) . . ?
C13 C14 C15 120.9(4) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(4) . . ?
C53 C52 H52 119.3 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C16 C11 C1 121.3(4) . . ?
C16 C11 C12 118.0(4) . . ?
C12 C11 C1 120.6(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
V5 O15 V6 152.6(4) . 2_655 ?
C6 C1 C11 121.6(4) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 C11 119.6(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2 119.5 . . ?
C46 C41 C51 121.5(4) . . ?
C46 C41 C42 117.5(4) . . ?
C42 C41 C51 120.9(4) . . ?
C42 C43 C44 119.0(4) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.3 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C58 H58A 109.5 . . ?
N6 C58 H58B 109.5 . . ?
N6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H28D O28A H28E 104.5 . . ?
H35A O35 H35B 104.5 . . ?
H34A O34 H34B 104.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N6 C57 H57A 109.5 . . ?
N6 C57 H57B 109.5 . . ?
N6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H33A O33A H33B 104.6 . . ?
H33C O33 H33D 104.5 . . ?
H21A O21 H21B 104.521(3) . . ?
H34C O34A H34D 104.6 . . ?
H35C O35A H35D 104.4 . . ?
H28F O28 H28G 104.6 . . ?
H36A O36 H36B 104.522(3) . . ?
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
V5 O16 1.809(3) . ?
V5 O15 1.748(4) . ?
V5 O13 1.618(4) . ?
V5 O14 1.671(5) . ?
V6 O17 1.655(3) . ?
V6 O16 1.792(3) . ?
V6 O18 1.591(4) . ?
V6 O15 1.809(5) 2_655 ?
V2 O7 1.786(3) . ?
V2 O6 1.659(3) . ?
V2 O5 1.622(3) . ?
V2 O3 1.804(3) . ?
V4 O4 1.808(3) . ?
V4 O11 1.661(3) . ?
V4 O12 1.629(3) . ?
V4 O10 1.799(3) . ?
V3 O10 1.807(3) . ?
V3 O7 1.797(3) . ?
V3 O8 1.653(3) . ?
V3 O9 1.639(3) . ?
V1 O4 1.802(3) . ?
V1 O2 1.647(4) . ?
V1 O1 1.653(3) . ?
V1 O3 1.777(4) . ?
O29 H29D 0.8687 . ?
O29 H29E 0.8705 . ?
O30 H30A 0.8695 . ?
O30 H30B 0.8694 . ?
O31 H31A 0.8716 . ?
O31 H31B 0.8690 . ?
O25 H25A 0.8702 . ?
O25 H25B 0.8711 . ?
O23 H23A 0.8697 . ?
O23 H23B 0.8694 . ?
N1 C4 1.504(6) . ?
N1 C8 1.506(6) . ?
N1 C7 1.517(6) . ?
N1 C9 1.510(6) . ?
O24 H24A 0.8698 . ?
O24 H24B 0.8706 . ?
O22 H22A 0.8688 . ?
O22 H22B 0.8699 . ?
O19 H19D 0.8699 . ?
O19 H19E 0.8707 . ?
N5 C44 1.493(6) . ?
N5 C47 1.499(6) . ?
N5 C48 1.505(6) . ?
N5 C49 1.509(6) . ?
N3 C24 1.489(6) . ?
N3 C27 1.555(6) . ?
N3 C28 1.481(7) . ?
N3 C29 1.503(6) . ?
N2 C18 1.510(6) . ?
N2 C14 1.483(6) . ?
N2 C17 1.508(6) . ?
N2 C19 1.512(6) . ?
O20 H20A 0.8704 . ?
O20 H20B 0.8689 . ?
N4 C34 1.491(6) . ?
N4 C39 1.496(5) . ?
N4 C38 1.515(6) . ?
N4 C37 1.523(5) . ?
N6 C54 1.503(6) . ?
N6 C59 1.503(6) . ?
N6 C58 1.514(6) . ?
N6 C57 1.503(6) . ?
O32 H32A 0.8709 . ?
O32 H32B 0.8697 . ?
O27 H27D 0.8706 . ?
O27 H27E 0.8703 . ?
O26 H26A 0.8696 . ?
O26 H26B 0.8702 . ?
C22 H22 0.9500 . ?
C22 C21 1.404(6) . ?
C22 C23 1.392(6) . ?
C51 C56 1.405(6) . ?
C51 C52 1.391(6) . ?
C51 C41 1.482(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.398(6) . ?
C6 C1 1.407(6) . ?
C26 H26 0.9500 . ?
C26 C21 1.399(7) . ?
C26 C25 1.386(6) . ?
C24 C23 1.377(6) . ?
C24 C25 1.396(6) . ?
C21 C31 1.468(6) . ?
C36 H36 0.9500 . ?
C36 C31 1.403(6) . ?
C36 C35 1.385(7) . ?
C23 H23 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.392(6) . ?
C45 C44 1.393(6) . ?
C25 H25 0.9500 . ?
C46 H46 0.9500 . ?
C46 C41 1.395(6) . ?
C31 C32 1.403(7) . ?
C55 H55 0.9500 . ?
C55 C54 1.395(6) . ?
C55 C56 1.395(6) . ?
C34 C35 1.394(6) . ?
C34 C33 1.399(6) . ?
C4 C3 1.389(6) . ?
C4 C5 1.382(7) . ?
C54 C53 1.391(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(7) . ?
C15 C14 1.396(7) . ?
C56 H56 0.9500 . ?
C35 H35 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.398(6) . ?
C42 C43 1.381(7) . ?
C16 H16 0.9500 . ?
C16 C11 1.400(6) . ?
C44 C43 1.395(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.380(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.399(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 C13 1.385(7) . ?
C52 H52 0.9500 . ?
C5 H5 0.9500 . ?
C11 C1 1.479(6) . ?
C11 C12 1.401(6) . ?
C33 H33 0.9500 . ?
C1 C2 1.396(6) . ?
C2 H2 0.9500 . ?
C43 H43 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O28A H28D 0.8712 . ?
O28A H28E 0.8698 . ?
O35 H35A 0.8697 . ?
O35 H35B 0.8705 . ?
O34 H34A 0.8701 . ?
O34 H34B 0.8699 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O33A H33A 0.8702 . ?
O33A H33B 0.8700 . ?
O33 H33C 0.8701 . ?
O33 H33D 0.8696 . ?
O21 H21A 0.87000(3) . ?
O21 H21B 0.870000(16) . ?
O34A H34C 0.8701 . ?
O34A H34D 0.8691 . ?
O35A H35C 0.8701 . ?
O35A H35D 0.8702 . ?
O28 H28F 0.8700 . ?
O28 H28G 0.8694 . ?
O36 H36A 0.87000(2) . ?
O36 H36B 0.87000(2) . ?
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
O17 V6 O16 V5 178.7(3) . . . . ?
O16 V5 O15 V6 -62.6(8) . . . 2_655 ?
O4 V4 O10 V3 90.8(3) . . . . ?
O4 V1 O3 V2 -72.1(5) . . . . ?
O11 V4 O4 V1 -177.4(3) . . . . ?
O11 V4 O10 V3 -149.4(3) . . . . ?
O12 V4 O4 V1 62.6(3) . . . . ?
O12 V4 O10 V3 -30.3(3) . . . . ?
O10 V4 O4 V1 -59.3(3) . . . . ?
O10 V3 O7 V2 -45.9(4) . . . . ?
O7 V2 O3 V1 24.8(5) . . . . ?
O7 V3 O10 V4 -66.0(3) . . . . ?
O8 V3 O10 V4 172.7(3) . . . . ?
O8 V3 O7 V2 74.9(3) . . . . ?
O2 V1 O4 V4 -62.5(3) . . . . ?
O2 V1 O3 V2 49.1(5) . . . . ?
O1 V1 O4 V4 179.1(3) . . . . ?
O1 V1 O3 V2 169.5(4) . . . . ?
O6 V2 O7 V3 -172.1(3) . . . . ?
O6 V2 O3 V1 -96.2(4) . . . . ?
O9 V3 O10 V4 51.8(3) . . . . ?
O9 V3 O7 V2 -165.5(3) . . . . ?
O5 V2 O7 V3 -51.8(4) . . . . ?
O5 V2 O3 V1 145.4(4) . . . . ?
N1 C4 C3 C2 178.6(4) . . . . ?
N1 C4 C5 C6 -178.8(4) . . . . ?
N5 C44 C43 C42 -176.8(4) . . . . ?
O3 V2 O7 V3 67.4(4) . . . . ?
O3 V1 O4 V4 60.8(3) . . . . ?
N3 C24 C23 C22 -176.3(4) . . . . ?
N3 C24 C25 C26 177.3(4) . . . . ?
N2 C14 C13 C12 178.4(4) . . . . ?
N4 C34 C35 C36 -178.3(4) . . . . ?
N4 C34 C33 C32 178.4(4) . . . . ?
N6 C54 C53 C52 -178.9(4) . . . . ?
C22 C21 C31 C36 -147.5(4) . . . . ?
C22 C21 C31 C32 29.4(6) . . . . ?
C6 C1 C2 C3 1.6(7) . . . . ?
O18 V6 O16 V5 -57.6(3) . . . . ?
C26 C21 C31 C36 30.3(6) . . . . ?
C26 C21 C31 C32 -152.7(4) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C21 C26 C25 C24 -1.4(7) . . . . ?
C21 C31 C32 C33 -175.1(4) . . . . ?
C36 C31 C32 C33 1.9(7) . . . . ?
C23 C22 C21 C26 -2.1(7) . . . . ?
C23 C22 C21 C31 175.8(4) . . . . ?
C23 C24 C25 C26 -1.4(7) . . . . ?
C45 C46 C41 C51 -174.6(4) . . . . ?
C45 C46 C41 C42 2.5(6) . . . . ?
C45 C44 C43 C42 2.5(7) . . . . ?
C25 C26 C21 C22 3.1(7) . . . . ?
C25 C26 C21 C31 -174.9(4) . . . . ?
C25 C24 C23 C22 2.4(7) . . . . ?
C46 C45 C44 N5 177.9(4) . . . . ?
C46 C45 C44 C43 -1.4(6) . . . . ?
C31 C36 C35 C34 1.0(7) . . . . ?
C31 C32 C33 C34 -1.1(7) . . . . ?
C55 C54 C53 C52 1.5(7) . . . . ?
C4 C3 C2 C1 0.0(7) . . . . ?
C54 C55 C56 C51 -0.2(7) . . . . ?
C54 C53 C52 C51 0.2(7) . . . . ?
C15 C16 C11 C1 -177.3(4) . . . . ?
C15 C16 C11 C12 0.5(7) . . . . ?
C15 C14 C13 C12 -0.8(7) . . . . ?
C56 C51 C52 C53 -1.9(7) . . . . ?
C56 C51 C41 C46 144.3(4) . . . . ?
C56 C51 C41 C42 -32.6(6) . . . . ?
C56 C55 C54 N6 178.8(4) . . . . ?
C56 C55 C54 C53 -1.5(7) . . . . ?
C35 C36 C31 C21 175.1(4) . . . . ?
C35 C36 C31 C32 -1.9(7) . . . . ?
C35 C34 C33 C32 0.2(7) . . . . ?
C16 C15 C14 N2 -178.7(4) . . . . ?
C16 C15 C14 C13 0.5(7) . . . . ?
C16 C11 C1 C6 -32.2(6) . . . . ?
C16 C11 C1 C2 146.4(4) . . . . ?
C16 C11 C12 C13 -0.8(7) . . . . ?
C44 C45 C46 C41 -1.2(6) . . . . ?
C18 N2 C14 C15 3.9(6) . . . . ?
C18 N2 C14 C13 -175.2(4) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C8 N1 C4 C3 122.8(4) . . . . ?
C8 N1 C4 C5 -57.1(5) . . . . ?
C14 C15 C16 C11 -0.3(7) . . . . ?
C52 C51 C56 C55 1.8(6) . . . . ?
C52 C51 C41 C46 -33.0(6) . . . . ?
C52 C51 C41 C42 150.0(4) . . . . ?
C5 C6 C1 C11 176.8(4) . . . . ?
C5 C6 C1 C2 -1.8(7) . . . . ?
C5 C4 C3 C2 -1.5(7) . . . . ?
C11 C1 C2 C3 -177.0(4) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
O15 V5 O16 V6 -36.5(4) . . . . ?
O15 V6 O16 V5 64.1(3) 2_655 . . . ?
C1 C6 C5 C4 0.4(7) . . . . ?
C1 C11 C12 C13 177.1(4) . . . . ?
C41 C51 C56 C55 -175.6(4) . . . . ?
C41 C51 C52 C53 175.5(4) . . . . ?
C41 C42 C43 C44 -1.1(7) . . . . ?
C43 C42 C41 C51 175.7(4) . . . . ?
C43 C42 C41 C46 -1.3(7) . . . . ?
C47 N5 C44 C45 124.4(4) . . . . ?
C47 N5 C44 C43 -56.2(5) . . . . ?
C39 N4 C34 C35 -5.9(6) . . . . ?
C39 N4 C34 C33 175.8(4) . . . . ?
O13 V5 O16 V6 -162.2(3) . . . . ?
O13 V5 O15 V6 61.0(8) . . . 2_655 ?
C12 C11 C1 C6 150.0(4) . . . . ?
C12 C11 C1 C2 -31.4(6) . . . . ?
C48 N5 C44 C45 4.6(6) . . . . ?
C48 N5 C44 C43 -176.0(4) . . . . ?
C7 N1 C4 C3 2.9(6) . . . . ?
C7 N1 C4 C5 -177.0(4) . . . . ?
C38 N4 C34 C35 -126.1(4) . . . . ?
C38 N4 C34 C33 55.7(5) . . . . ?
C59 N6 C54 C55 61.6(5) . . . . ?
C59 N6 C54 C53 -118.1(4) . . . . ?
C17 N2 C14 C15 123.4(5) . . . . ?
C17 N2 C14 C13 -55.8(5) . . . . ?
C37 N4 C34 C35 114.5(4) . . . . ?
C37 N4 C34 C33 -63.8(5) . . . . ?
C58 N6 C54 C55 -56.3(5) . . . . ?
C58 N6 C54 C53 124.0(4) . . . . ?
C9 N1 C4 C3 -116.3(4) . . . . ?
C9 N1 C4 C5 63.7(5) . . . . ?
C19 N2 C14 C15 -117.0(5) . . . . ?
C19 N2 C14 C13 63.8(5) . . . . ?
O14 V5 O16 V6 82.8(4) . . . . ?
O14 V5 O15 V6 177.4(7) . . . 2_655 ?
C49 N5 C44 C45 -115.6(5) . . . . ?
C49 N5 C44 C43 63.8(5) . . . . ?
C57 N6 C54 C55 -176.7(4) . . . . ?
C57 N6 C54 C53 3.6(6) . . . . ?
C27 N3 C24 C23 -5.7(6) . . . . ?
C27 N3 C24 C25 175.6(4) . . . . ?
C28 N3 C24 C23 -123.8(5) . . . . ?
C28 N3 C24 C25 57.5(6) . . . . ?
C29 N3 C24 C23 111.0(5) . . . . ?
C29 N3 C24 C25 -67.7(5) . . . . ?
