#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:03:28 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305362 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/01/7720197.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_7720197
loop_
_publ_author_name
'Topić, Edi'
'Sarjanović, Josipa'
'Kuzman, Dino'
'Cocut, Andrea'
'Hrenar, Tomica'
'Pisk, Jana'
'Vrdoljak, Višnja'
_publ_section_title
;
 Nicotinoyl hydrazone-directed vanadium assemblies: metallosupramolecular
 isomerism, polymorphism, and catalytic oxidation performance.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4237
_journal_page_last               4249
_journal_paper_doi               10.1039/d5dt03088a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C68 H72 N12 O20 V4'
_chemical_formula_sum            'C68 H72 N12 O20 V4'
_chemical_formula_weight         1581.13
_chemical_name_systematic
'oxo-n-propoxo-[N''-(2-oxo-3-methoxybenzylidene)nicotinoylhydrazonato]vanadium(v) tetramer'
_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   geom
_audit_creation_date             2025-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-22 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.8740(10)
_cell_angle_beta                 100.0230(10)
_cell_angle_gamma                108.9320(10)
_cell_formula_units_Z            4
_cell_length_a                   15.7349(2)
_cell_length_b                   19.5409(3)
_cell_length_c                   26.1973(4)
_cell_measurement_reflns_used    49209
_cell_measurement_temperature    173.4(4)
_cell_measurement_theta_max      77.4530
_cell_measurement_theta_min      3.1000
_cell_volume                     7157.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_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      173.4(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -58.00   0.50    0.90    --  -46.91-149.00  71.00  100
  2  ω    -94.00 -64.00   0.50    0.90    --  -46.91 149.00 118.00   60
  3  ω    -44.00 -17.00   0.50    0.90    --  -46.91 124.00 -45.00   54
  4  ω     55.00 108.00   0.50    0.90    --   46.91-149.00  71.00  106
  5  ω     34.00  93.00   0.50    0.90    --   46.91-124.00-124.00  118
  6  ω    -88.00 -63.00   0.50    2.10    --  -86.25 149.00 118.00   50
  7  ω   -128.00-103.00   0.50    2.10    --  -86.25-149.00  71.00   50
  8  ω    -73.00 -48.00   0.50    2.10    --  -86.25 124.00 -45.00   50
  9  ω   -101.00 -75.00   0.50    2.10    --  -86.25-124.00-124.00   52
 10  ω     99.00 124.00   0.50    2.10    --  107.75 149.00 118.00   50
 11  ω     72.00 100.00   0.50    2.10    --  107.75-124.00-124.00   56
 12  ω     75.00 129.00   0.50    2.10    --  107.75-149.00  71.00  108
 13  ω    106.00 138.00   0.50    2.10    --  107.75 124.00 -45.00   64
 14  ω    -27.00  19.00   0.50    0.90    --  -46.91  19.00-120.00   92
 15  ω   -118.00 -24.00   0.50    0.90    --  -46.91 -77.00 120.00  188
 16  ω   -118.00 -75.00   0.50    0.90    --  -46.91-125.00-150.00   86
 17  ω    -14.00  12.00   0.50    0.90    --  -46.91  19.00  90.00   52
 18  ω    -25.00  14.00   0.50    0.90    --   46.91 -19.00 -30.00   78
 19  ω    -22.00   6.00   0.50    0.90    --   46.91 -19.00-120.00   56
 20  ω   -121.00 -77.00   0.50    2.10    --  -86.25 -61.00 -60.00   88
 21  ω     35.00  83.00   0.50    2.10    --  107.75 -95.00 -90.00   96
 22  ω    130.00 175.00   0.50    2.10    --  107.75  45.00 -60.00   90
 23  ω     35.00  66.00   0.50    2.10    --  107.75 -61.00-150.00   62
 24  ω     39.00  87.00   0.50    2.10    --  107.75 -77.00 -60.00   96
 25  ω     94.00 169.00   0.50    2.10    --  107.75  15.00-150.00  150
 26  ω     96.00 177.00   0.50    2.10    --  107.75  45.00 -90.00  162
 27  ω     42.00  78.00   0.50    2.10    --  107.75 -77.00 -30.00   72
 28  ω     38.00  70.00   0.50    2.10    --  107.75 -61.00-180.00   64
 29  ω     38.00  66.00   0.50    2.10    --  107.75 -61.00 -60.00   56
 30  ω     98.00 174.00   0.50    2.10    --  107.75  30.00  60.00  152
 31  ω     35.00 112.00   0.50    2.10    --  107.75-125.00 150.00  154
 32  ω     47.00  96.00   0.50    2.10    --  107.75 -77.00 -90.00   98
 33  ω     96.00 178.00   0.50    2.10    --  107.75  15.00  30.00  164
 34  ω    113.00 172.00   0.50    2.10    --  107.75 125.00-180.00  118
 35  ω     57.00 112.00   0.50    2.10    --  107.75-125.00-150.00  110
 36  ω     78.00 107.00   0.50    2.10    --  107.75-108.00-107.33   58
 37  ω    102.00 128.00   0.50    2.10    --  107.75 125.00-150.00   52
 38  ω    142.00 175.00   0.50    2.10    --  107.75 125.00-150.00   66
 39  ω     77.00 112.00   0.50    2.10    --  107.75-125.00   0.00   70
 40  ω     70.00 108.00   0.50    2.10    --  107.75-109.00  33.72   76
 41  ω    105.00 145.00   0.50    2.10    --  107.75  30.00 150.00   80
 42  ω    153.00 178.00   0.50    2.10    --  107.75  30.00 150.00   50
 43  ω     45.00  70.00   0.50    2.10    --  107.75 -61.00   0.00   50
 44  ω     45.00  97.00   0.50    2.10    --  107.75 -95.00  60.00  104
 45  ω    100.00 126.00   0.50    2.10    --  107.75  15.00-120.00   52
 46  ω     83.00 112.00   0.50    2.10    --  107.75-125.00 120.00   58
 47  ω     48.00  73.00   0.50    2.10    --  107.75-108.00-107.33   50
 48  ω    140.00 174.00   0.50    2.10    --  107.75  15.00-120.00   68
 49  ω     62.00 119.00   0.50    2.10    --  107.75-134.00-156.50  114
 50  ω     37.00  62.00   0.50    2.10    --  107.75 -61.00 -30.00   50
 51  ω     76.00 118.00   0.50    2.10    --  107.75-133.00 -49.05   84
 52  ω     40.00  89.00   0.50    2.10    --  107.75 -77.00-180.00   98
 53  ω     94.00 162.00   0.50    2.10    --  107.75  15.00 -30.00  136
 54  ω     53.00  79.00   0.50    2.10    --  107.75-125.00  60.00   52
 55  ω     87.00 112.00   0.50    2.10    --  107.75-125.00  60.00   50
 56  ω    104.00 151.00   0.50    2.10    --  107.75  45.00  90.00   94
 57  ω     59.00  84.00   0.50    2.10    --  107.75 -77.00 120.00   50
 58  ω     52.00  77.00   0.50    2.10    --  107.75-110.00-154.45   50
 59  ω     57.00 111.00   0.50    2.10    --  107.75-125.00 -30.00  108
 60  ω     53.00 111.00   0.50    2.10    --  107.75-125.00-180.00  116
 61  ω     36.00  68.00   0.50    2.10    --  107.75 -61.00  60.00   64
 62  ω     69.00  94.00   0.50    2.10    --  107.75 -77.00   0.00   50
 63  ω     44.00 112.00   0.50    2.10    --  107.75-125.00 -90.00  136
 64  ω     46.00  71.00   0.50    2.10    --  107.75 -61.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0533518000
_diffrn_orient_matrix_UB_12      -0.0537344000
_diffrn_orient_matrix_UB_13      -0.0049763000
_diffrn_orient_matrix_UB_21      0.0404477000
_diffrn_orient_matrix_UB_22      0.0275510000
_diffrn_orient_matrix_UB_23      0.0621658000
_diffrn_orient_matrix_UB_31      -0.0839907000
_diffrn_orient_matrix_UB_32      -0.0631370000
_diffrn_orient_matrix_UB_33      0.0053922000
_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  0.1043
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            126447
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.267
_diffrn_reflns_theta_min         3.124
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.935
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.978
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1889
_refine_ls_number_reflns         29938
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.1521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0956P)²+181.7927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4032
_refine_ls_wR_factor_ref         0.4076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25122
_reflns_number_total             29938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03088a2.cif
_cod_data_source_block           3t
_cod_depositor_comments
'Adding full bibliography for 7720194--7720204.cif.'
_cod_original_cell_volume        7157.79(19)
_cod_database_code               7720197
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'V2 N6 O10 C34'
_chemical_oxdiff_usercomment     ' '
_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   0.638
_shelx_estimated_absorpt_t_min   0.285
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15H-C16H
 1.5 with sigma of 0.02
 H17X-H16O
 2.1 with sigma of 0.02
3. Rigid bond restraints
 O4E, C15E, C16E, C17E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C15G(H15I,H15J), C15B(H15A,H15B), C16G(H16I,H16J), C15A(H15C,H15D), C15C(H15E,
 H15F), C16A(H16A,H16B), C16B(H16C,H16D), C15F(H15K,H15L), C15E(H15M,H15N),
 C16F(H16K,H16L), C15D(H15G,H15H), C16E(H16M,H16N), C16C(H16E,H16F), C15H(H15O,
 H15P), C16D(H16G,H16H), C16H(H16O,H16P)
4.b Aromatic/amide H refined with riding coordinates:
 C10F(H10F), C12H(H12H), C2G(H2G), C10G(H10G), C2F(H2F), C2E(H2E), C8E(H8E),
 C10H(H10H), C6F(H6F), C2H(H2H), C10E(H10E), C13F(H13F), C6H(H6H), C2A(H2A),
 C10D(H10D), C2B(H2B), C11E(H11E), C13H(H13H), C12F(H12F), C10C(H10C),
 C12C(H12C), C8G(H8G), C6E(H6E), C10A(H10A), C13C(H13C), C11A(H11A), C2D(H2D),
 C11C(H11C), C13A(H13A), C8B(H8B), C10B(H10B), C7B(H7B), C13D(H13D), C11H(H11H),
  C12D(H12D), C7F(H7F), C6B(H6B), C6G(H6G), C13E(H13E), C8F(H8F), C12E(H12E),
 C12A(H12A), C12G(H12G), C11D(H11D), C11F(H11F), C7C(H7C), C7G(H7G), C2C(H2C),
 C7H(H7H), C8A(H8A), C7E(H7E), C13B(H13B), C8H(H8H), C6C(H6C), C7A(H7A),
 C13G(H13G), C11G(H11G), C6A(H6A), C8C(H8C), C11B(H11B), C12B(H12B), C8D(H8D),
 C6D(H6D), C7D(H7D)
4.c Idealised Me refined as rotating group:
 C14G(H14M,H14N,H14O), C14E(H14P,H14Q,H14R), C14A(H14A,H14B,H14C), C14B(H14D,
 H14E,H14F), C17G(H17M,H17N,H17O), C17E(H17P,H17Q,H17R), C17F(H17S,H17T,H17U),
 C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C14D(H14G,H14H,H14I), C14F(H14S,
 H14T,H14U), C14H(H14V,H14W,H14X), C14C(H14J,H14K,H14L), C17H(H17V,H17W,H17X),
 C17C(H17G,H17H,H17I), C17D(H17J,H17K,H17L)
;
_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 2.180
_oxdiff_exptl_absorpt_empirical_full_min 0.556
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
V1B V 0.06524(11) 0.87718(10) 1.03694(7) 0.0296(4) Uani 1 1 d . . . . .
V1G V 0.46710(11) 0.16188(9) 0.54578(7) 0.0268(4) Uani 1 1 d . . . . .
V1A V -0.03219(12) 0.45251(10) 0.81411(7) 0.0309(4) Uani 1 1 d . . . . .
V1E V 0.03292(12) 0.33934(10) 0.46515(8) 0.0311(4) Uani 1 1 d . . . . .
V1F V 0.37979(13) 0.38424(11) 0.31046(7) 0.0329(4) Uani 1 1 d . . . . .
V1D V 0.44354(12) 0.63651(10) 0.98719(8) 0.0325(4) Uani 1 1 d . . . . .
V1H V 0.10143(12) 0.10361(11) 0.69332(8) 0.0337(4) Uani 1 1 d . . . . .
V1C V 0.55954(12) 1.07363(11) 1.19045(8) 0.0334(4) Uani 1 1 d . . . . .
O2A O -0.1235(4) 0.3609(4) 0.8087(3) 0.0298(15) Uani 1 1 d . . . . .
O2B O -0.0433(4) 0.8095(4) 0.9845(3) 0.0287(14) Uani 1 1 d . . . . .
O1A O 0.0554(5) 0.5560(4) 0.8541(3) 0.0326(15) Uani 1 1 d . . . . .
O4G O 0.4759(5) 0.2536(4) 0.5826(3) 0.0343(16) Uani 1 1 d . . . . .
O1G O 0.3558(5) 0.1113(4) 0.5666(3) 0.0301(14) Uani 1 1 d . . . . .
O1B O 0.1957(5) 0.9462(4) 1.0572(3) 0.0324(15) Uani 1 1 d . . . . .
O1H O 0.1679(5) 0.1811(4) 0.6610(3) 0.0335(15) Uani 1 1 d . . . . .
O3G O 0.6719(5) 0.2557(4) 0.4610(3) 0.0385(17) Uani 1 1 d . . . . .
O1E O 0.1452(5) 0.3876(4) 0.4439(3) 0.0320(15) Uani 1 1 d . . . . .
O3E O -0.1622(5) 0.2516(4) 0.5559(4) 0.0407(18) Uani 1 1 d . . . . .
O1F O 0.3205(5) 0.3133(4) 0.3482(3) 0.0331(15) Uani 1 1 d . . . . .
O4A O 0.0532(5) 0.4221(4) 0.7913(3) 0.0354(16) Uani 1 1 d . . . . .
O2C O 0.6470(5) 1.1605(4) 1.1849(3) 0.0388(17) Uani 1 1 d . . . . .
O1C O 0.4697(5) 0.9674(4) 1.1606(3) 0.0369(17) Uani 1 1 d . . . . .
O1D O 0.3112(5) 0.5699(4) 0.9629(3) 0.0339(16) Uani 1 1 d . . . . .
O2H O 0.0103(5) 0.0119(5) 0.6885(3) 0.0387(17) Uani 1 1 d . . . . .
O2G O 0.5341(5) 0.1823(4) 0.4956(3) 0.0306(15) Uani 1 1 d . . . . .
O2D O 0.5512(5) 0.6972(4) 1.0427(3) 0.0388(18) Uani 1 1 d . . . . .
O4B O 0.0814(5) 0.8237(4) 1.0821(3) 0.0338(16) Uani 1 1 d . . . . .
O2F O 0.4698(5) 0.4737(5) 0.3100(3) 0.0379(17) Uani 1 1 d . . . . .
O5G O 0.5392(5) 0.1444(4) 0.5868(3) 0.0354(16) Uani 1 1 d . . . . .
O3B O -0.2176(5) 0.7152(4) 0.9598(3) 0.0402(18) Uani 1 1 d . . . . .
N2G N 0.4052(5) 0.0517(4) 0.4908(3) 0.0261(16) Uani 1 1 d . . . . .
O2E O -0.0300(5) 0.3224(4) 0.5176(3) 0.0365(17) Uani 1 1 d . . . . .
O4F O 0.2727(5) 0.3901(4) 0.2814(3) 0.0394(17) Uani 1 1 d . . . . .
O4E O 0.0201(6) 0.2463(4) 0.4284(3) 0.0434(18) Uani 1 1 d . U . . .
N1E N 0.1779(6) 0.4995(5) 0.5088(4) 0.0296(17) Uani 1 1 d . . . . .
O4D O 0.4294(6) 0.6950(4) 0.9454(3) 0.0419(18) Uani 1 1 d . . . . .
O5E O -0.0389(5) 0.3570(4) 0.4245(4) 0.0423(18) Uani 1 1 d . . . . .
O5F O 0.3891(6) 0.3246(5) 0.2620(3) 0.046(2) Uani 1 1 d . . . . .
N3A N 0.1280(5) 0.7981(5) 0.9803(4) 0.0302(18) Uani 1 1 d . . . . .
O5A O -0.0801(6) 0.4718(5) 0.7634(3) 0.0447(19) Uani 1 1 d . . . . .
N3E N 0.3705(6) 0.4703(5) 0.3889(4) 0.0321(18) Uani 1 1 d . . . . .
N1G N 0.3223(5) 0.0022(4) 0.4977(4) 0.0284(17) Uani 1 1 d . . . . .
O5B O 0.0226(5) 0.9301(4) 1.0704(3) 0.0385(17) Uani 1 1 d . . . . .
N2A N -0.0994(5) 0.4973(5) 0.8692(3) 0.0285(17) Uani 1 1 d . . . . .
O4C O 0.4760(6) 1.1061(5) 1.2133(3) 0.0439(19) Uani 1 1 d . . . . .
N3F N 0.3500(6) 0.1811(5) 0.4797(3) 0.0280(17) Uani 1 1 d . . . . .
O3A O -0.2423(6) 0.2274(5) 0.7437(4) 0.050(2) Uani 1 1 d . . . . .
O5D O 0.4840(6) 0.5848(4) 0.9517(4) 0.046(2) Uani 1 1 d . . . . .
O5H O 0.0871(6) 0.1580(5) 0.7420(3) 0.051(2) Uani 1 1 d . . . . .
O3C O 0.7682(6) 1.3007(5) 1.2324(4) 0.058(3) Uani 1 1 d . . . . .
O3D O 0.7238(5) 0.7933(5) 1.0731(4) 0.054(2) Uani 1 1 d . . . . .
N2C N 0.6198(6) 1.0169(5) 1.1367(4) 0.0349(19) Uani 1 1 d . . . . .
N3H N 0.1476(6) 0.3180(5) 0.5320(4) 0.0323(18) Uani 1 1 d . . . . .
N3G N 0.1194(6) 0.0250(5) 0.6127(4) 0.0323(18) Uani 1 1 d . . . . .
O5C O 0.6148(6) 1.0662(5) 1.2440(3) 0.050(2) Uani 1 1 d . . . . .
N3D N 0.0414(6) 0.4335(5) 0.8959(4) 0.0325(18) Uani 1 1 d . . . . .
N1B N 0.1681(6) 0.9877(4) 0.9833(4) 0.0314(18) Uani 1 1 d . . . . .
N1F N 0.4657(6) 0.3391(5) 0.4033(4) 0.0318(18) Uani 1 1 d . . . . .
N1D N 0.3354(6) 0.5128(5) 1.0293(4) 0.0334(19) Uani 1 1 d . . . . .
N2E N 0.0963(6) 0.4522(5) 0.5186(4) 0.0319(18) Uani 1 1 d . . . . .
O4H O 0.2050(5) 0.0951(5) 0.7234(4) 0.047(2) Uani 1 1 d . . . . .
N3C N 0.3858(6) 0.7160(5) 1.0456(4) 0.0312(18) Uani 1 1 d . . . . .
N3B N 0.4736(6) 1.0745(5) 1.1053(4) 0.0343(19) Uani 1 1 d . . . . .
N1H N 0.0250(6) 0.1556(5) 0.6027(4) 0.0340(19) Uani 1 1 d . . . . .
N2F N 0.4906(6) 0.3840(5) 0.3704(4) 0.0313(18) Uani 1 1 d . . . . .
N2D N 0.4243(6) 0.5671(5) 1.0392(4) 0.0333(19) Uani 1 1 d . . . . .
N2H N -0.0040(6) 0.1078(5) 0.6327(4) 0.0308(18) Uani 1 1 d . . . . .
O3F O 0.5467(6) 0.5764(5) 0.2641(4) 0.051(2) Uani 1 1 d . . . . .
O3H O -0.0714(6) -0.0952(6) 0.7309(4) 0.053(2) Uani 1 1 d . . . . .
N1A N -0.0485(6) 0.5717(5) 0.9030(3) 0.0307(18) Uani 1 1 d . . . . .
N1C N 0.5668(7) 0.9408(5) 1.1095(4) 0.039(2) Uani 1 1 d . . . . .
C3G C 0.5139(7) 0.0622(5) 0.4352(4) 0.029(2) Uani 1 1 d . . . . .
N2B N 0.0781(6) 0.9349(5) 0.9774(4) 0.0321(18) Uani 1 1 d . . . . .
C10F C 0.3837(7) 0.2263(5) 0.4505(4) 0.0268(19) Uani 1 1 d . . . . .
H10F H 0.448102 0.240587 0.452167 0.032 Uiso 1 1 calc R U . . .
C1B C 0.2222(7) 0.9881(5) 1.0271(4) 0.028(2) Uani 1 1 d . . . . .
C4G C 0.5592(6) 0.1414(5) 0.4575(4) 0.0262(19) Uani 1 1 d . . . . .
C1E C 0.1942(7) 0.4587(6) 0.4683(4) 0.030(2) Uani 1 1 d . . . . .
C1F C 0.3741(7) 0.3041(6) 0.3885(4) 0.0278(19) Uani 1 1 d . . . . .
C12H C 0.2971(7) 0.3164(6) 0.5702(5) 0.036(2) Uani 1 1 d . . . . .
H12H H 0.362194 0.334124 0.573441 0.044 Uiso 1 1 calc R U . . .
C5E C -0.1275(7) 0.3283(6) 0.5756(5) 0.033(2) Uani 1 1 d . . . . .
C2G C 0.4344(6) 0.0206(5) 0.4519(4) 0.0267(19) Uani 1 1 d . . . . .
H2G H 0.402205 -0.032009 0.433478 0.032 Uiso 1 1 calc R U . . .
C10G C 0.2004(7) 0.0495(6) 0.5980(4) 0.031(2) Uani 1 1 d . . . . .
H10G H 0.246958 0.097725 0.618483 0.037 Uiso 1 1 calc R U . . .
C3E C -0.0127(7) 0.4439(6) 0.5729(4) 0.030(2) Uani 1 1 d . . . . .
C3B C -0.0828(7) 0.8796(5) 0.9255(4) 0.029(2) Uani 1 1 d . . . . .
C9G C 0.2167(7) 0.0062(5) 0.5539(4) 0.029(2) Uani 1 1 d . . . . .
C4E C -0.0554(6) 0.3654(6) 0.5539(4) 0.030(2) Uani 1 1 d . . . . .
C2F C 0.5795(7) 0.4205(6) 0.3778(4) 0.031(2) Uani 1 1 d . . . . .
H2F H 0.621465 0.412722 0.404567 0.038 Uiso 1 1 calc R U . . .
C5G C 0.6333(7) 0.1795(6) 0.4376(4) 0.032(2) Uani 1 1 d . . . . .
C2E C 0.0659(7) 0.4842(6) 0.5551(4) 0.030(2) Uani 1 1 d . . . . .
H2E H 0.096471 0.537414 0.571521 0.036 Uiso 1 1 calc R U . . .
C8E C -0.0423(7) 0.4862(7) 0.6117(4) 0.036(2) Uani 1 1 d . . . . .
H8E H -0.012710 0.539938 0.624329 0.043 Uiso 1 1 calc R U . . .
C10H C 0.1127(7) 0.2720(5) 0.5597(4) 0.030(2) Uani 1 1 d . . . . .
H10H H 0.047804 0.256713 0.556746 0.036 Uiso 1 1 calc R U . . .
C6F C 0.7019(9) 0.5786(7) 0.3012(5) 0.043(3) Uani 1 1 d . . . . .
H6F H 0.730389 0.614449 0.284020 0.052 Uiso 1 1 calc R U . . .
C2H C -0.0929(7) 0.0719(6) 0.6231(4) 0.034(2) Uani 1 1 d . . . . .
H2H H -0.132953 0.081750 0.596552 0.041 Uiso 1 1 calc R U . . .
C10E C 0.2943(7) 0.4471(5) 0.4062(4) 0.029(2) Uani 1 1 d . . . . .
H10E H 0.248665 0.397751 0.387685 0.035 Uiso 1 1 calc R U . . .
C13F C 0.2361(7) 0.2298(6) 0.4143(4) 0.032(2) Uani 1 1 d . . . . .
H13F H 0.196831 0.245887 0.392088 0.039 Uiso 1 1 calc R U . . .
C9B C 0.3231(7) 1.0375(6) 1.0431(4) 0.033(2) Uani 1 1 d . . . . .
C6H C -0.2226(8) -0.0935(7) 0.6933(5) 0.041(3) Uani 1 1 d . . . . .
H6H H -0.253273 -0.130896 0.708762 0.049 Uiso 1 1 calc R U . . .
C3A C -0.2430(8) 0.3898(6) 0.8426(4) 0.034(2) Uani 1 1 d . . . . .
C1D C 0.2830(7) 0.5188(5) 0.9869(4) 0.030(2) Uani 1 1 d . . . . .
C2A C -0.1815(7) 0.4655(6) 0.8750(4) 0.032(2) Uani 1 1 d . . . . .
H2A H -0.201973 0.492999 0.901560 0.039 Uiso 1 1 calc R U . . .
C1A C 0.0306(7) 0.5960(6) 0.8911(4) 0.031(2) Uani 1 1 d . . . . .
C9F C 0.3324(7) 0.2541(5) 0.4177(4) 0.029(2) Uani 1 1 d . . . . .
C10D C 0.1317(7) 0.4767(5) 0.9199(4) 0.030(2) Uani 1 1 d . . . . .
H10D H 0.161216 0.516764 0.906282 0.036 Uiso 1 1 calc R U . . .
C2B C 0.0134(7) 0.9319(5) 0.9378(4) 0.032(2) Uani 1 1 d . . . . .
H2B H 0.029164 0.964874 0.916230 0.038 Uiso 1 1 calc R U . . .
C11E C 0.4346(7) 0.5393(6) 0.4160(5) 0.037(2) Uani 1 1 d . . . . .
H11E H 0.490716 0.555485 0.405304 0.045 Uiso 1 1 calc R U . . .
C13H C 0.2598(7) 0.2672(6) 0.5976(5) 0.036(2) Uani 1 1 d . . . . .
H13H H 0.297886 0.249262 0.619032 0.043 Uiso 1 1 calc R U . . .
C1G C 0.3044(6) 0.0410(6) 0.5388(4) 0.0269(19) Uani 1 1 d . . . . .
C9H C 0.1634(7) 0.2438(6) 0.5933(4) 0.031(2) Uani 1 1 d . . . . .
C12F C 0.1998(7) 0.1823(6) 0.4436(5) 0.034(2) Uani 1 1 d . . . . .
H12F H 0.135352 0.165736 0.442120 0.040 Uiso 1 1 calc R U . . .
C3F C 0.6186(7) 0.4710(6) 0.3491(4) 0.033(2) Uani 1 1 d . . . . .
C1C C 0.4909(7) 0.9219(5) 1.1255(4) 0.031(2) Uani 1 1 d . . . . .
C10C C 0.4453(7) 0.7877(6) 1.0713(4) 0.031(2) Uani 1 1 d . . . . .
H10C H 0.507641 0.801458 1.068509 0.037 Uiso 1 1 calc R U . . .
C12C C 0.2686(7) 0.7493(6) 1.0806(5) 0.038(2) Uani 1 1 d . . . . .
H12C H 0.206584 0.733844 1.083969 0.046 Uiso 1 1 calc R U . . .
C8G C 0.5424(7) 0.0225(6) 0.3947(4) 0.034(2) Uani 1 1 d . . . . .
H8G H 0.511619 -0.030949 0.379838 0.040 Uiso 1 1 calc R U . . .
C3C C 0.7642(8) 1.1216(6) 1.1529(5) 0.036(2) Uani 1 1 d . . . . .
C9D C 0.1842(7) 0.4661(6) 0.9636(4) 0.032(2) Uani 1 1 d . . . . .
C3H C -0.1350(7) 0.0185(6) 0.6495(4) 0.033(2) Uani 1 1 d . . . . .
C9E C 0.2784(7) 0.4923(5) 0.4504(4) 0.030(2) Uani 1 1 d . . . . .
C5B C -0.1997(7) 0.7714(6) 0.9357(5) 0.033(2) Uani 1 1 d . . . . .
C6E C -0.1559(7) 0.3706(7) 0.6138(5) 0.040(3) Uani 1 1 d . . . . .
H6E H -0.204314 0.345630 0.628172 0.049 Uiso 1 1 calc R U . . .
C4B C -0.1062(6) 0.8221(6) 0.9497(4) 0.028(2) Uani 1 1 d . . . . .
C9A C 0.0984(7) 0.6746(6) 0.9209(4) 0.029(2) Uani 1 1 d . . . . .
C10A C 0.0712(7) 0.7270(6) 0.9514(4) 0.029(2) Uani 1 1 d . . . . .
H10A H 0.007671 0.711381 0.951907 0.035 Uiso 1 1 calc R U . . .
C13C C 0.3306(8) 0.8233(6) 1.1064(5) 0.038(2) Uani 1 1 d . . . . .
H13C H 0.311680 0.859798 1.126652 0.045 Uiso 1 1 calc R U . . .
C11A C 0.2189(7) 0.8173(6) 0.9793(5) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.261638 0.866801 1.000302 0.042 Uiso 1 1 calc R U . . .
C1H C 0.1173(7) 0.1912(6) 0.6207(4) 0.031(2) Uani 1 1 d . . . . .
C2D C 0.4907(7) 0.5625(6) 1.0742(5) 0.034(2) Uani 1 1 d . . . . .
H2D H 0.475084 0.523900 1.091431 0.041 Uiso 1 1 calc R U . . .
C11C C 0.2971(7) 0.6980(6) 1.0501(5) 0.036(2) Uani 1 1 d . . . . .
H11C H 0.252860 0.648176 1.031415 0.044 Uiso 1 1 calc R U . . .
C13A C 0.1916(7) 0.6957(6) 0.9203(4) 0.033(2) Uani 1 1 d . . . . .
H13A H 0.213261 0.660985 0.900484 0.040 Uiso 1 1 calc R U . . .
C8B C -0.1511(8) 0.8878(6) 0.8881(5) 0.038(2) Uani 1 1 d . . . . .
H8B H -0.134274 0.927611 0.872034 0.045 Uiso 1 1 calc R U . . .
C4F C 0.5621(7) 0.4967(6) 0.3164(4) 0.032(2) Uani 1 1 d . . . . .
C10B C 0.3812(7) 1.0372(6) 1.0894(4) 0.032(2) Uani 1 1 d . . . . .
H10B H 0.353400 1.008408 1.111118 0.038 Uiso 1 1 calc R U . . .
C5C C 0.7999(8) 1.2518(7) 1.2050(5) 0.041(3) Uani 1 1 d . . . . .
C4H C -0.0823(7) -0.0112(6) 0.6811(4) 0.032(2) Uani 1 1 d . . . . .
C7B C -0.2417(7) 0.8389(7) 0.8745(5) 0.039(2) Uani 1 1 d . . . . .
H7B H -0.287528 0.844001 0.848431 0.046 Uiso 1 1 calc R U . . .
C13D C 0.1420(8) 0.4081(6) 0.9834(5) 0.039(2) Uani 1 1 d . . . . .
H13D H 0.175967 0.399614 1.013533 0.046 Uiso 1 1 calc R U . . .
C4C C 0.7349(7) 1.1750(6) 1.1815(4) 0.034(2) Uani 1 1 d . . . . .
C11H C 0.2409(7) 0.3405(6) 0.5377(5) 0.035(2) Uani 1 1 d . . . . .
H11H H 0.268625 0.374026 0.518742 0.042 Uiso 1 1 calc R U . . .
C12D C 0.0485(8) 0.3618(7) 0.9586(5) 0.045(3) Uani 1 1 d . . . . .
H12D H 0.017699 0.320791 0.971084 0.053 Uiso 1 1 calc R U . . .
C15G C 0.5173(7) 0.2967(6) 0.6373(4) 0.034(2) Uani 1 1 d . . . . .
H15I H 0.497483 0.264387 0.660595 0.040 Uiso 1 1 calc R U . . .
H15J H 0.494892 0.338771 0.645480 0.040 Uiso 1 1 calc R U . . .
C4A C -0.2139(7) 0.3410(6) 0.8094(4) 0.033(2) Uani 1 1 d . . . . .
C7F C 0.7562(8) 0.5527(7) 0.3334(5) 0.042(3) Uani 1 1 d . . . . .
H7F H 0.821775 0.571260 0.338617 0.050 Uiso 1 1 calc R U . . .
C14G C 0.7544(7) 0.2966(7) 0.4464(5) 0.042(3) Uani 1 1 d . . . . .
H14M H 0.738529 0.290609 0.407346 0.063 Uiso 1 1 calc R U . . .
H14N H 0.802563 0.276187 0.455080 0.063 Uiso 1 1 calc R U . . .
H14O H 0.777920 0.350493 0.466808 0.063 Uiso 1 1 calc R U . . .
C15B C 0.0617(9) 0.8292(7) 1.1335(5) 0.044(3) Uani 1 1 d . . . . .
H15A H 0.022165 0.778078 1.133509 0.053 Uiso 1 1 calc R U . . .
H15B H 0.025412 0.861961 1.138544 0.053 Uiso 1 1 calc R U . . .
C3D C 0.5861(7) 0.6133(6) 1.0879(5) 0.035(2) Uani 1 1 d . . . . .
C6B C -0.2675(7) 0.7808(6) 0.8992(5) 0.039(3) Uani 1 1 d . . . . .
H6B H -0.331086 0.748235 0.890968 0.047 Uiso 1 1 calc R U . . .
C6G C 0.6616(8) 0.1392(7) 0.3987(5) 0.040(2) Uani 1 1 d . . . . .
H6G H 0.713349 0.164905 0.386948 0.048 Uiso 1 1 calc R U . . .
C13E C 0.3453(8) 0.5644(6) 0.4756(5) 0.037(2) Uani 1 1 d . . . . .
H13E H 0.337007 0.597605 0.505146 0.045 Uiso 1 1 calc R U . . .
C8F C 0.7154(7) 0.5005(6) 0.3578(5) 0.036(2) Uani 1 1 d . . . . .
H8F H 0.753105 0.484076 0.380812 0.043 Uiso 1 1 calc R U . . .
C12E C 0.4233(8) 0.5876(7) 0.4580(5) 0.043(3) Uani 1 1 d . . . . .
H12E H 0.469533 0.637155 0.474876 0.051 Uiso 1 1 calc R U . . .
C12A C 0.2523(7) 0.7699(6) 0.9501(5) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.316099 0.787089 0.949957 0.047 Uiso 1 1 calc R U . . .
C12G C 0.0675(9) -0.0873(7) 0.5386(5) 0.049(3) Uani 1 1 d . . . . .
H12G H 0.020008 -0.135228 0.518438 0.059 Uiso 1 1 calc R U . . .
C11D C 0.0023(8) 0.3768(6) 0.9158(5) 0.042(3) Uani 1 1 d . . . . .
H11D H -0.061458 0.345238 0.899165 0.050 Uiso 1 1 calc R U . . .
C11F C 0.2585(7) 0.1591(5) 0.4753(5) 0.033(2) Uani 1 1 d . . . . .
H11F H 0.232462 0.125800 0.494926 0.039 Uiso 1 1 calc R U . . .
C7C C 0.9170(8) 1.2158(7) 1.1705(5) 0.046(3) Uani 1 1 d . . . . .
H7C H 0.978753 1.229251 1.166777 0.055 Uiso 1 1 calc R U . . .
C5F C 0.6057(8) 0.5524(7) 0.2939(5) 0.039(2) Uani 1 1 d . . . . .
C7G C 0.6152(8) 0.0610(7) 0.3763(5) 0.041(3) Uani 1 1 d . . . . .
H7G H 0.633683 0.034013 0.348310 0.049 Uiso 1 1 calc R U . . .
C2C C 0.7011(7) 1.0444(6) 1.1288(5) 0.039(2) Uani 1 1 d . . . . .
H2C H 0.720426 1.011188 1.105445 0.047 Uiso 1 1 calc R U . . .
C7H C -0.2757(8) -0.0652(7) 0.6614(5) 0.042(3) Uani 1 1 d . . . . .
H7H H -0.341578 -0.083743 0.654981 0.051 Uiso 1 1 calc R U . . .
C8A C -0.3368(8) 0.3640(6) 0.8442(5) 0.038(2) Uani 1 1 d . . . . .
H8A H -0.357702 0.396332 0.867195 0.045 Uiso 1 1 calc R U . . .
C5H C -0.1277(8) -0.0686(7) 0.7028(4) 0.038(2) Uani 1 1 d . . . . .
C7E C -0.1146(8) 0.4495(8) 0.6313(5) 0.045(3) Uani 1 1 d . . . . .
H7E H -0.135943 0.478005 0.656783 0.053 Uiso 1 1 calc R U . . .
C5D C 0.7077(7) 0.7305(7) 1.0897(5) 0.042(3) Uani 1 1 d . . . . .
C9C C 0.4218(7) 0.8425(6) 1.1015(4) 0.034(2) Uani 1 1 d . . . . .
C13B C 0.3647(9) 1.0812(8) 1.0122(5) 0.052(3) Uani 1 1 d . . . . .
H13B H 0.328501 1.084623 0.980580 0.062 Uiso 1 1 calc R U . . .
C16G C 0.6238(8) 0.3296(7) 0.6510(5) 0.041(3) Uani 1 1 d . . . . .
H16I H 0.647104 0.289070 0.654395 0.050 Uiso 1 1 calc R U . . .
H16J H 0.643148 0.347605 0.620843 0.050 Uiso 1 1 calc R U . . .
C8H C -0.2325(7) -0.0113(7) 0.6397(5) 0.039(2) Uani 1 1 d . . . . .
H8H H -0.268925 0.006765 0.617324 0.046 Uiso 1 1 calc R U . . .
C14E C -0.2436(9) 0.2123(8) 0.5714(6) 0.052(3) Uani 1 1 d . . . . .
H14P H -0.267376 0.158093 0.551798 0.078 Uiso 1 1 calc R U . . .
H14Q H -0.291704 0.232586 0.562421 0.078 Uiso 1 1 calc R U . . .
H14R H -0.226925 0.219586 0.610624 0.078 Uiso 1 1 calc R U . . .
C6C C 0.8905(8) 1.2698(7) 1.1990(5) 0.045(3) Uani 1 1 d . . . . .
H6C H 0.934574 1.320401 1.214934 0.054 Uiso 1 1 calc R U . . .
C7A C -0.3985(8) 0.2927(7) 0.8131(5) 0.046(3) Uani 1 1 d . . . . .
H7A H -0.461401 0.275769 0.814972 0.055 Uiso 1 1 calc R U . . .
C13G C 0.1497(8) -0.0628(7) 0.5245(5) 0.042(3) Uani 1 1 d . . . . .
H13G H 0.159800 -0.093736 0.494488 0.051 Uiso 1 1 calc R U . . .
C4D C 0.6131(7) 0.6786(6) 1.0724(5) 0.037(2) Uani 1 1 d . . . . .
C11G C 0.0547(8) -0.0417(6) 0.5822(5) 0.041(3) Uani 1 1 d . . . . .
H11G H -0.003094 -0.058630 0.590973 0.049 Uiso 1 1 calc R U . . .
C5A C -0.2762(8) 0.2692(7) 0.7765(5) 0.044(3) Uani 1 1 d . . . . .
C14A C -0.3029(10) 0.1548(7) 0.7097(6) 0.055(3) Uani 1 1 d . . . . .
H14A H -0.348792 0.159584 0.681628 0.083 Uiso 1 1 calc R U . . .
H14B H -0.335149 0.125644 0.731329 0.083 Uiso 1 1 calc R U . . .
H14C H -0.266924 0.128613 0.692428 0.083 Uiso 1 1 calc R U . . .
C6A C -0.3693(8) 0.2458(7) 0.7792(6) 0.048(3) Uani 1 1 d . . . . .
H6A H -0.412634 0.196888 0.757336 0.058 Uiso 1 1 calc R U . . .
C8C C 0.8542(8) 1.1423(7) 1.1473(5) 0.045(3) Uani 1 1 d . . . . .
H8C H 0.872681 1.105379 1.127310 0.055 Uiso 1 1 calc R U . . .
C11B C 0.5102(8) 1.1140(7) 1.0742(5) 0.048(3) Uani 1 1 d . . . . .
H11B H 0.575941 1.140268 1.084190 0.057 Uiso 1 1 calc R U . . .
C15A C 0.0703(9) 0.4080(7) 0.7397(5) 0.047(3) Uani 1 1 d . . . . .
H15C H 0.134533 0.441444 0.742430 0.057 Uiso 1 1 calc R U . . .
H15D H 0.026519 0.419753 0.714383 0.057 Uiso 1 1 calc R U . . .
C15C C 0.4579(10) 1.1184(8) 1.2650(6) 0.053(3) Uani 1 1 d . . . . .
H15E H 0.491857 1.096404 1.287784 0.063 Uiso 1 1 calc R U . . .
H15F H 0.390396 1.093090 1.260812 0.063 Uiso 1 1 calc R U . . .
C16A C 0.0587(11) 0.3277(8) 0.7181(6) 0.058(4) Uani 1 1 d . . . . .
H16A H 0.103989 0.316734 0.743031 0.070 Uiso 1 1 calc R U . . .
H16B H 0.073223 0.320043 0.682423 0.070 Uiso 1 1 calc R U . . .
C14B C -0.3139(7) 0.6714(7) 0.9546(5) 0.043(3) Uani 1 1 d . . . . .
H14D H -0.345691 0.643402 0.916253 0.064 Uiso 1 1 calc R U . . .
H14E H -0.344304 0.705489 0.968199 0.064 Uiso 1 1 calc R U . . .
H14F H -0.317065 0.635551 0.975727 0.064 Uiso 1 1 calc R U . . .
C12B C 0.4592(9) 1.1189(9) 1.0289(6) 0.058(4) Uani 1 1 d . . . . .
H12B H 0.489394 1.148894 1.008469 0.070 Uiso 1 1 calc R U . . .
C16B C 0.1455(10) 0.8600(8) 1.1802(6) 0.055(3) Uani 1 1 d . . . . .
H16C H 0.182755 0.828086 1.174673 0.066 Uiso 1 1 calc R U . . .
H16D H 0.125476 0.856577 1.213607 0.066 Uiso 1 1 calc R U . . .
C8D C 0.6557(8) 0.5958(7) 1.1183(5) 0.047(3) Uani 1 1 d . . . . .
H8D H 0.639245 0.549949 1.127796 0.056 Uiso 1 1 calc R U . . .
C17G C 0.6677(10) 0.3948(8) 0.7033(5) 0.052(3) Uani 1 1 d . . . . .
H17M H 0.645210 0.435342 0.700172 0.078 Uiso 1 1 calc R U . . .
H17N H 0.735714 0.414343 0.709961 0.078 Uiso 1 1 calc R U . . .
H17O H 0.650759 0.376937 0.733610 0.078 Uiso 1 1 calc R U . . .
C15F C 0.2088(10) 0.3493(8) 0.2287(6) 0.056(3) Uani 1 1 d . . . . .
H15K H 0.144528 0.329556 0.232471 0.068 Uiso 1 1 calc R U . . .
H15L H 0.223734 0.305469 0.211872 0.068 Uiso 1 1 calc R U . . .
C17E C -0.1411(12) 0.1223(11) 0.2927(7) 0.083(5) Uani 1 1 d . U . . .
H17P H -0.133707 0.153304 0.267884 0.124 Uiso 1 1 calc R U . . .
H17Q H -0.206434 0.087833 0.283527 0.124 Uiso 1 1 calc R U . . .
H17R H -0.101580 0.092612 0.289233 0.124 Uiso 1 1 calc R U . . .
C15E C -0.0095(10) 0.2080(8) 0.3704(6) 0.056(3) Uani 1 1 d . U . . .
H15M H 0.015297 0.167440 0.362355 0.067 Uiso 1 1 calc R U . . .
H15N H 0.014750 0.244540 0.350671 0.067 Uiso 1 1 calc R U . . .
C17F C 0.3074(15) 0.4307(11) 0.1829(7) 0.080(6) Uani 1 1 d . . . . .
H17S H 0.302937 0.457522 0.155746 0.120 Uiso 1 1 calc R U . . .
H17T H 0.327825 0.389345 0.169490 0.120 Uiso 1 1 calc R U . . .
H17U H 0.352643 0.466063 0.216832 0.120 Uiso 1 1 calc R U . . .
C16F C 0.2141(13) 0.3988(10) 0.1932(6) 0.072(5) Uani 1 1 d . . . . .
H16K H 0.197013 0.441368 0.209901 0.087 Uiso 1 1 calc R U . . .
H16L H 0.167308 0.369428 0.157858 0.087 Uiso 1 1 calc R U . . .
C17A C -0.0374(10) 0.2729(8) 0.7113(7) 0.065(4) Uani 1 1 d . . . . .
H17A H -0.083110 0.286683 0.689770 0.098 Uiso 1 1 calc R U . . .
H17B H -0.048686 0.274521 0.747049 0.098 Uiso 1 1 calc R U . . .
H17C H -0.043254 0.221553 0.692508 0.098 Uiso 1 1 calc R U . . .
C15D C 0.4511(15) 0.6870(10) 0.8931(8) 0.083(5) Uani 1 1 d . . . . .
H15G H 0.477491 0.737999 0.888638 0.099 Uiso 1 1 calc R U . . .
H15H H 0.499541 0.664936 0.893147 0.099 Uiso 1 1 calc R U . . .
C17B C 0.2065(12) 0.9411(9) 1.1883(6) 0.071(4) Uani 1 1 d . . . . .
H17D H 0.221889 0.946049 1.154243 0.107 Uiso 1 1 calc R U . . .
H17E H 0.264004 0.955795 1.216786 0.107 Uiso 1 1 calc R U . . .
H17F H 0.173253 0.974181 1.199005 0.107 Uiso 1 1 calc R U . . .
C14D C 0.8198(9) 0.8408(9) 1.0826(7) 0.064(4) Uani 1 1 d . . . . .
H14G H 0.853693 0.809813 1.068775 0.096 Uiso 1 1 calc R U . . .
H14H H 0.847662 0.865758 1.121649 0.096 Uiso 1 1 calc R U . . .
H14I H 0.823700 0.879348 1.063721 0.096 Uiso 1 1 calc R U . . .
C14F C 0.5871(13) 0.6375(10) 0.2457(7) 0.073(5) Uani 1 1 d . . . . .
H14S H 0.538082 0.648433 0.224541 0.109 Uiso 1 1 calc R U . . .
H14T H 0.626277 0.625048 0.222789 0.109 Uiso 1 1 calc R U . . .
H14U H 0.625528 0.682055 0.276898 0.109 Uiso 1 1 calc R U . . .
C14H C -0.1160(12) -0.1580(10) 0.7479(7) 0.071(4) Uani 1 1 d . . . . .
H14V H -0.158993 -0.199994 0.716194 0.107 Uiso 1 1 calc R U . . .
H14W H -0.150940 -0.143842 0.773154 0.107 Uiso 1 1 calc R U . . .
H14X H -0.069152 -0.173932 0.766125 0.107 Uiso 1 1 calc R U . . .
C16E C -0.1115(11) 0.1754(10) 0.3529(7) 0.070(4) Uani 1 1 d . U . . .
H16M H -0.136292 0.216088 0.354636 0.085 Uiso 1 1 calc R U . . .
H16N H -0.136343 0.145744 0.376816 0.085 Uiso 1 1 calc R U . . .
C16C C 0.4885(15) 1.2014(10) 1.2919(8) 0.081(5) Uani 1 1 d . . . . .
H16E H 0.450485 1.221643 1.269892 0.097 Uiso 1 1 calc R U . . .
H16F H 0.475216 1.208765 1.327865 0.097 Uiso 1 1 calc R U . . .
C14C C 0.8319(12) 1.3762(9) 1.2576(10) 0.099(8) Uani 1 1 d . . . . .
H14J H 0.858171 1.396780 1.230452 0.148 Uiso 1 1 calc R U . . .
H14K H 0.882275 1.377232 1.286053 0.148 Uiso 1 1 calc R U . . .
H14L H 0.799621 1.406989 1.273807 0.148 Uiso 1 1 calc R U . . .
C17H C 0.3934(12) 0.1072(13) 0.7470(11) 0.121(10) Uani 1 1 d . . . . .
H17V H 0.379711 0.122885 0.714472 0.182 Uiso 1 1 calc R U . . .
H17W H 0.367507 0.051728 0.737216 0.182 Uiso 1 1 calc R U . . .
H17X H 0.461027 0.126157 0.762239 0.182 Uiso 1 1 calc DR U . . .
C17C C 0.5865(17) 1.2457(10) 1.2995(8) 0.096(7) Uani 1 1 d . . . . .
H17G H 0.601463 1.237077 1.264438 0.144 Uiso 1 1 calc R U . . .
H17H H 0.625029 1.230147 1.324562 0.144 Uiso 1 1 calc R U . . .
H17I H 0.599001 1.299668 1.314681 0.144 Uiso 1 1 calc R U . . .
C15H C 0.2583(13) 0.1272(17) 0.7779(7) 0.123(10) Uani 1 1 d D . . . .
H15O H 0.230929 0.094409 0.799481 0.148 Uiso 1 1 calc R U . . .
H15P H 0.255496 0.177412 0.792587 0.148 Uiso 1 1 calc R U . . .
C16D C 0.3736(19) 0.641(2) 0.8484(10) 0.144(12) Uani 1 1 d . . . . .
H16G H 0.326787 0.664806 0.845016 0.173 Uiso 1 1 calc R U . . .
H16H H 0.343926 0.590420 0.852652 0.173 Uiso 1 1 calc R U . . .
C17D C 0.413(2) 0.635(2) 0.7977(9) 0.156(14) Uani 1 1 d . . . . .
H17J H 0.373413 0.587126 0.769501 0.234 Uiso 1 1 calc R U . . .
H17K H 0.476612 0.636025 0.808013 0.234 Uiso 1 1 calc R U . . .
H17L H 0.414175 0.677552 0.783644 0.234 Uiso 1 1 calc R U . . .
C16H C 0.3547(14) 0.136(2) 0.7841(12) 0.172(15) Uani 1 1 d D . . . .
H16O H 0.390476 0.191331 0.796271 0.206 Uiso 1 1 calc DR U . . .
H16P H 0.370884 0.117887 0.815517 0.206 Uiso 1 1 calc R U . . .
C6D C 0.7740(8) 0.7123(8) 1.1197(5) 0.050(3) Uani 1 1 d . . . . .
H6D H 0.837672 0.745422 1.130605 0.060 Uiso 1 1 calc R U . . .
C7D C 0.7477(9) 0.6458(9) 1.1340(5) 0.054(4) Uani 1 1 d . . . . .
H7D H 0.793875 0.634241 1.155027 0.065 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -1 0.0880
-1 -1 1 0.1009
0 0 1 0.0592
1 1 -17 0.0313
-6 6 12 0.0798
6 -6 -12 0.0507
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
O2B V1B O1B 150.8(3) . . ?
O2B V1B N3A 79.3(3) . . ?
O2B V1B N2B 82.9(3) . . ?
O1B V1B N3A 80.2(3) . . ?
O1B V1B N2B 74.0(3) . . ?
O4B V1B O2B 102.3(3) . . ?
O4B V1B O1B 95.8(3) . . ?
O4B V1B N3A 83.5(3) . . ?
O4B V1B N2B 164.0(3) . . ?
O5B V1B O2B 99.0(4) . . ?
O5B V1B O1B 100.2(4) . . ?
O5B V1B O4B 100.1(4) . . ?
O5B V1B N3A 176.4(4) . . ?
O5B V1B N2B 94.0(4) . . ?
N2B V1B N3A 82.6(3) . . ?
O4G V1G O1G 92.5(3) . . ?
O4G V1G O2G 103.0(3) . . ?
O4G V1G N2G 158.1(3) . . ?
O4G V1G N3F 80.0(3) . . ?
O1G V1G N2G 74.2(3) . . ?
O1G V1G N3F 81.0(3) . . ?
O2G V1G O1G 153.4(3) . . ?
O2G V1G N2G 84.0(3) . . ?
O2G V1G N3F 80.6(3) . . ?
O5G V1G O4G 102.9(4) . . ?
O5G V1G O1G 97.3(3) . . ?
O5G V1G O2G 100.0(4) . . ?
O5G V1G N2G 96.1(3) . . ?
O5G V1G N3F 176.7(3) . . ?
N2G V1G N3F 80.7(3) . . ?
O2A V1A O1A 152.8(3) . . ?
O2A V1A N2A 83.1(3) . . ?
O2A V1A N3D 82.2(3) . . ?
O1A V1A N2A 74.4(3) . . ?
O1A V1A N3D 79.1(3) . . ?
O4A V1A O2A 101.4(3) . . ?
O4A V1A O1A 94.7(3) . . ?
O4A V1A N2A 158.9(3) . . ?
O4A V1A N3D 80.1(3) . . ?
O5A V1A O2A 100.5(4) . . ?
O5A V1A O1A 96.9(4) . . ?
O5A V1A O4A 103.2(4) . . ?
O5A V1A N2A 96.1(4) . . ?
O5A V1A N3D 175.1(4) . . ?
N2A V1A N3D 80.0(3) . . ?
O1E V1E N3H 81.4(3) . . ?
O1E V1E N2E 74.1(3) . . ?
O2E V1E O1E 151.4(3) . . ?
O2E V1E N3H 78.2(3) . . ?
O2E V1E N2E 83.4(3) . . ?
O4E V1E O1E 92.9(3) . . ?
O4E V1E O2E 103.2(4) . . ?
O4E V1E N3H 80.5(3) . . ?
O4E V1E N2E 159.9(4) . . ?
O5E V1E O1E 98.3(4) . . ?
O5E V1E O2E 101.1(4) . . ?
O5E V1E O4E 102.3(4) . . ?
O5E V1E N3H 177.2(4) . . ?
O5E V1E N2E 94.8(4) . . ?
N2E V1E N3H 82.4(3) . . ?
O1F V1F N3E 79.0(3) . . ?
O1F V1F N2F 74.0(3) . . ?
O2F V1F O1F 151.7(3) . . ?
O2F V1F N3E 80.8(3) . . ?
O2F V1F N2F 83.3(3) . . ?
O4F V1F O1F 92.6(3) . . ?
O4F V1F O2F 103.9(4) . . ?
O4F V1F N3E 81.7(3) . . ?
O4F V1F N2F 159.5(4) . . ?
O5F V1F O1F 98.0(4) . . ?
O5F V1F O2F 100.9(4) . . ?
O5F V1F O4F 101.8(4) . . ?
O5F V1F N3E 175.5(4) . . ?
O5F V1F N2F 95.5(4) . . ?
N2F V1F N3E 80.6(3) . . ?
O1D V1D N3C 81.8(3) . . ?
O1D V1D N2D 74.0(3) . . ?
O2D V1D O1D 150.5(4) . . ?
O2D V1D N3C 78.6(3) . . ?
O2D V1D N2D 83.1(4) . . ?
O4D V1D O1D 93.7(4) . . ?
O4D V1D O2D 104.9(4) . . ?
O4D V1D N3C 81.7(3) . . ?
O4D V1D N2D 164.3(4) . . ?
O5D V1D O1D 99.5(4) . . ?
O5D V1D O2D 99.3(4) . . ?
O5D V1D O4D 100.4(4) . . ?
O5D V1D N3C 177.3(4) . . ?
O5D V1D N2D 91.4(4) . . ?
N2D V1D N3C 86.7(3) . . ?
O1H V1H N3G 78.2(3) . . ?
O1H V1H N2H 74.7(3) . . ?
O2H V1H O1H 152.5(3) . . ?
O2H V1H N3G 81.7(3) . . ?
O2H V1H N2H 83.5(3) . . ?
O5H V1H O1H 98.3(4) . . ?
O5H V1H O2H 100.4(4) . . ?
O5H V1H N3G 175.1(4) . . ?
O5H V1H O4H 102.2(5) . . ?
O5H V1H N2H 95.6(4) . . ?
O4H V1H O1H 92.6(4) . . ?
O4H V1H O2H 102.9(4) . . ?
O4H V1H N3G 81.6(4) . . ?
O4H V1H N2H 159.5(4) . . ?
N2H V1H N3G 80.1(3) . . ?
O2C V1C O1C 152.8(3) . . ?
O2C V1C N2C 83.4(3) . . ?
O2C V1C N3B 82.6(3) . . ?
O1C V1C N2C 74.5(3) . . ?
O1C V1C N3B 78.4(3) . . ?
O4C V1C O2C 103.4(4) . . ?
O4C V1C O1C 92.7(4) . . ?
O4C V1C N2C 159.2(4) . . ?
O4C V1C N3B 80.8(3) . . ?
N2C V1C N3B 80.6(3) . . ?
O5C V1C O2C 100.1(4) . . ?
O5C V1C O1C 97.7(4) . . ?
O5C V1C O4C 102.1(4) . . ?
O5C V1C N2C 95.9(4) . . ?
O5C V1C N3B 175.3(4) . . ?
C4A O2A V1A 132.5(6) . . ?
C4B O2B V1B 130.6(6) . . ?
C1A O1A V1A 117.7(6) . . ?
C15G O4G V1G 131.8(7) . . ?
C1G O1G V1G 118.3(6) . . ?
C1B O1B V1B 118.5(6) . . ?
C1H O1H V1H 116.5(6) . . ?
C5G O3G C14G 116.5(8) . . ?
C1E O1E V1E 118.4(6) . . ?
C5E O3E C14E 115.9(9) . . ?
C1F O1F V1F 118.2(6) . . ?
C15A O4A V1A 130.7(8) . . ?
C4C O2C V1C 130.1(7) . . ?
C1C O1C V1C 116.6(6) . . ?
C1D O1D V1D 117.7(6) . . ?
C4H O2H V1H 132.9(7) . . ?
C4G O2G V1G 135.4(6) . . ?
C4D O2D V1D 130.5(7) . . ?
C15B O4B V1B 128.5(7) . . ?
C4F O2F V1F 133.2(7) . . ?
C5B O3B C14B 117.6(8) . . ?
N1G N2G V1G 117.0(6) . . ?
C2G N2G V1G 128.8(6) . . ?
C2G N2G N1G 114.1(8) . . ?
C4E O2E V1E 134.4(7) . . ?
C15F O4F V1F 129.5(8) . . ?
C15E O4E V1E 130.5(8) . . ?
C1E N1E N2E 107.1(8) . . ?
C15D O4D V1D 123.3(9) . . ?
C10A N3A V1B 118.4(6) . . ?
C10A N3A C11A 115.5(9) . . ?
C11A N3A V1B 125.7(7) . . ?
C10E N3E V1F 116.9(7) . . ?
C10E N3E C11E 117.6(9) . . ?
C11E N3E V1F 125.5(7) . . ?
C1G N1G N2G 106.3(8) . . ?
N1A N2A V1A 115.7(6) . . ?
C2A N2A V1A 128.6(7) . . ?
C2A N2A N1A 115.7(8) . . ?
C15C O4C V1C 130.2(8) . . ?
C10F N3F V1G 116.2(6) . . ?
C10F N3F C11F 116.6(8) . . ?
C11F N3F V1G 126.6(7) . . ?
C5A O3A C14A 118.8(10) . . ?
C5C O3C C14C 117.1(11) . . ?
C5D O3D C14D 116.3(11) . . ?
N1C N2C V1C 115.7(6) . . ?
C2C N2C V1C 127.3(8) . . ?
C2C N2C N1C 117.0(9) . . ?
C10H N3H V1E 116.5(7) . . ?
C10H N3H C11H 116.3(9) . . ?
C11H N3H V1E 126.6(7) . . ?
C10G N3G V1H 119.0(7) . . ?
C11G N3G V1H 123.6(7) . . ?
C11G N3G C10G 117.4(9) . . ?
C10D N3D V1A 118.1(7) . . ?
C10D N3D C11D 116.5(9) . . ?
C11D N3D V1A 124.9(7) . . ?
C1B N1B N2B 106.8(8) . . ?
C1F N1F N2F 108.5(8) . . ?
C1D N1D N2D 106.6(8) . . ?
N1E N2E V1E 115.7(6) . . ?
C2E N2E V1E 127.9(7) . . ?
C2E N2E N1E 116.0(9) . . ?
C15H O4H V1H 128.1(10) . . ?
C10C N3C V1D 116.2(6) . . ?
C10C N3C C11C 116.7(9) . . ?
C11C N3C V1D 126.6(7) . . ?
C10B N3B V1C 118.9(7) . . ?
C11B N3B V1C 124.6(7) . . ?
C11B N3B C10B 116.4(10) . . ?
C1H N1H N2H 108.7(8) . . ?
N1F N2F V1F 116.8(6) . . ?
C2F N2F V1F 126.3(7) . . ?
C2F N2F N1F 116.9(8) . . ?
N1D N2D V1D 117.3(6) . . ?
C2D N2D V1D 125.6(8) . . ?
C2D N2D N1D 116.2(9) . . ?
N1H N2H V1H 116.6(6) . . ?
C2H N2H V1H 126.2(7) . . ?
C2H N2H N1H 117.1(9) . . ?
C5F O3F C14F 117.3(11) . . ?
C5H O3H C14H 116.4(11) . . ?
C1A N1A N2A 107.9(8) . . ?
C1C N1C N2C 108.2(8) . . ?
C4G C3G C2G 121.0(9) . . ?
C8G C3G C4G 120.4(9) . . ?
C8G C3G C2G 118.6(9) . . ?
N1B N2B V1B 116.2(6) . . ?
C2B N2B V1B 128.8(7) . . ?
C2B N2B N1B 114.9(9) . . ?
N3F C10F H10F 117.2 . . ?
N3F C10F C9F 125.5(9) . . ?
C9F C10F H10F 117.2 . . ?
O1B C1B N1B 124.5(9) . . ?
O1B C1B C9B 116.4(9) . . ?
N1B C1B C9B 119.0(9) . . ?
O2G C4G C3G 122.9(8) . . ?
O2G C4G C5G 118.6(9) . . ?
C3G C4G C5G 118.5(9) . . ?
O1E C1E N1E 124.5(9) . . ?
O1E C1E C9E 116.1(8) . . ?
N1E C1E C9E 119.3(9) . . ?
O1F C1F N1F 122.6(9) . . ?
O1F C1F C9F 119.3(9) . . ?
N1F C1F C9F 118.1(9) . . ?
C13H C12H H12H 119.7 . . ?
C13H C12H C11H 120.7(10) . . ?
C11H C12H H12H 119.7 . . ?
O3E C5E C4E 114.3(9) . . ?
O3E C5E C6E 126.0(9) . . ?
C6E C5E C4E 119.7(10) . . ?
N2G C2G C3G 123.3(9) . . ?
N2G C2G H2G 118.4 . . ?
C3G C2G H2G 118.4 . . ?
N3G C10G H10G 119.0 . . ?
N3G C10G C9G 122.0(9) . . ?
C9G C10G H10G 119.0 . . ?
C4E C3E C2E 121.1(9) . . ?
C4E C3E C8E 120.7(9) . . ?
C8E C3E C2E 118.2(10) . . ?
C4B C3B C2B 121.0(9) . . ?
C4B C3B C8B 120.6(9) . . ?
C8B C3B C2B 118.4(10) . . ?
C10G C9G C1G 117.5(9) . . ?
C13G C9G C10G 118.9(9) . . ?
C13G C9G C1G 123.5(9) . . ?
O2E C4E C5E 117.6(9) . . ?
O2E C4E C3E 123.4(9) . . ?
C3E C4E C5E 118.9(9) . . ?
N2F C2F H2F 117.4 . . ?
N2F C2F C3F 125.2(10) . . ?
C3F C2F H2F 117.4 . . ?
O3G C5G C4G 114.3(9) . . ?
O3G C5G C6G 125.5(10) . . ?
C6G C5G C4G 120.1(10) . . ?
N2E C2E C3E 123.7(10) . . ?
N2E C2E H2E 118.2 . . ?
C3E C2E H2E 118.2 . . ?
C3E C8E H8E 120.1 . . ?
C7E C8E C3E 119.8(11) . . ?
C7E C8E H8E 120.1 . . ?
N3H C10H H10H 117.2 . . ?
N3H C10H C9H 125.6(9) . . ?
C9H C10H H10H 117.2 . . ?
C7F C6F H6F 119.8 . . ?
C7F C6F C5F 120.4(11) . . ?
C5F C6F H6F 119.8 . . ?
N2H C2H H2H 117.7 . . ?
N2H C2H C3H 124.5(10) . . ?
C3H C2H H2H 117.7 . . ?
N3E C10E H10E 118.5 . . ?
N3E C10E C9E 123.1(9) . . ?
C9E C10E H10E 118.5 . . ?
C9F C13F H13F 120.4 . . ?
C12F C13F H13F 120.4 . . ?
C12F C13F C9F 119.2(9) . . ?
C10B C9B C1B 119.1(9) . . ?
C10B C9B C13B 117.0(10) . . ?
C13B C9B C1B 123.7(10) . . ?
C7H C6H H6H 119.1 . . ?
C5H C6H H6H 119.1 . . ?
C5H C6H C7H 121.8(11) . . ?
C4A C3A C2A 122.7(10) . . ?
C4A C3A C8A 118.4(10) . . ?
C8A C3A C2A 118.9(10) . . ?
O1D C1D N1D 124.2(9) . . ?
O1D C1D C9D 115.0(9) . . ?
N1D C1D C9D 120.8(9) . . ?
N2A C2A C3A 122.3(10) . . ?
N2A C2A H2A 118.8 . . ?
C3A C2A H2A 118.8 . . ?
O1A C1A C9A 116.7(9) . . ?
N1A C1A O1A 124.2(9) . . ?
N1A C1A C9A 119.1(9) . . ?
C10F C9F C1F 122.3(9) . . ?
C10F C9F C13F 116.1(9) . . ?
C13F C9F C1F 121.6(9) . . ?
N3D C10D H10D 118.2 . . ?
N3D C10D C9D 123.6(10) . . ?
C9D C10D H10D 118.2 . . ?
N2B C2B C3B 121.9(10) . . ?
N2B C2B H2B 119.1 . . ?
C3B C2B H2B 119.1 . . ?
N3E C11E H11E 118.4 . . ?
N3E C11E C12E 123.2(10) . . ?
C12E C11E H11E 118.4 . . ?
C12H C13H H13H 120.9 . . ?
C12H C13H C9H 118.3(10) . . ?
C9H C13H H13H 120.9 . . ?
O1G C1G C9G 116.3(8) . . ?
N1G C1G O1G 124.2(8) . . ?
N1G C1G C9G 119.4(9) . . ?
C10H C9H C13H 116.6(10) . . ?
C10H C9H C1H 121.1(9) . . ?
C13H C9H C1H 122.3(10) . . ?
C13F C12F H12F 120.4 . . ?
C13F C12F C11F 119.2(9) . . ?
C11F C12F H12F 120.4 . . ?
C4F C3F C2F 120.7(9) . . ?
C8F C3F C2F 118.7(10) . . ?
C8F C3F C4F 120.3(10) . . ?
O1C C1C N1C 124.9(9) . . ?
O1C C1C C9C 116.8(9) . . ?
N1C C1C C9C 118.3(9) . . ?
N3C C10C H10C 117.9 . . ?
N3C C10C C9C 124.2(9) . . ?
C9C C10C H10C 117.9 . . ?
C13C C12C H12C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C11C C12C C13C 119.9(10) . . ?
C3G C8G H8G 120.0 . . ?
C7G C8G C3G 120.0(10) . . ?
C7G C8G H8G 120.0 . . ?
C4C C3C C2C 120.2(10) . . ?
C8C C3C C4C 120.7(11) . . ?
C8C C3C C2C 119.1(10) . . ?
C10D C9D C1D 118.1(9) . . ?
C13D C9D C1D 123.4(10) . . ?
C13D C9D C10D 118.5(10) . . ?
C4H C3H C2H 121.7(9) . . ?
C8H C3H C2H 119.5(10) . . ?
C8H C3H C4H 118.5(10) . . ?
C10E C9E C1E 118.3(9) . . ?
C13E C9E C1E 124.7(10) . . ?
C13E C9E C10E 116.9(9) . . ?
O3B C5B C4B 116.3(9) . . ?
O3B C5B C6B 123.9(9) . . ?
C6B C5B C4B 119.7(10) . . ?
C5E C6E H6E 119.5 . . ?
C5E C6E C7E 120.9(10) . . ?
C7E C6E H6E 119.5 . . ?
O2B C4B C3B 123.5(9) . . ?
O2B C4B C5B 117.2(9) . . ?
C3B C4B C5B 119.3(9) . . ?
C10A C9A C1A 120.9(9) . . ?
C10A C9A C13A 118.6(9) . . ?
C13A C9A C1A 120.4(9) . . ?
N3A C10A C9A 124.8(9) . . ?
N3A C10A H10A 117.6 . . ?
C9A C10A H10A 117.6 . . ?
C12C C13C H13C 121.1 . . ?
C12C C13C C9C 117.7(10) . . ?
C9C C13C H13C 121.1 . . ?
N3A C11A H11A 117.9 . . ?
N3A C11A C12A 124.1(10) . . ?
C12A C11A H11A 117.9 . . ?
O1H C1H N1H 123.4(9) . . ?
O1H C1H C9H 118.6(9) . . ?
N1H C1H C9H 117.9(9) . . ?
N2D C2D H2D 118.6 . . ?
N2D C2D C3D 122.8(11) . . ?
C3D C2D H2D 118.6 . . ?
N3C C11C C12C 122.6(10) . . ?
N3C C11C H11C 118.7 . . ?
C12C C11C H11C 118.7 . . ?
C9A C13A H13A 121.1 . . ?
C9A C13A C12A 117.8(10) . . ?
C12A C13A H13A 121.1 . . ?
C3B C8B H8B 119.9 . . ?
C7B C8B C3B 120.3(11) . . ?
C7B C8B H8B 119.9 . . ?
O2F C4F C3F 122.1(9) . . ?
O2F C4F C5F 119.5(10) . . ?
C5F C4F C3F 118.1(10) . . ?
N3B C10B C9B 124.4(10) . . ?
N3B C10B H10B 117.8 . . ?
C9B C10B H10B 117.8 . . ?
O3C C5C C4C 116.0(10) . . ?
O3C C5C C6C 125.3(11) . . ?
C6C C5C C4C 118.6(11) . . ?
O2H C4H C3H 120.5(9) . . ?
O2H C4H C5H 119.4(10) . . ?
C5H C4H C3H 120.0(10) . . ?
C8B C7B H7B 119.9 . . ?
C8B C7B C6B 120.1(10) . . ?
C6B C7B H7B 119.9 . . ?
C9D C13D H13D 120.6 . . ?
C9D C13D C12D 118.9(11) . . ?
C12D C13D H13D 120.6 . . ?
O2C C4C C3C 124.0(10) . . ?
O2C C4C C5C 117.2(10) . . ?
C3C C4C C5C 118.6(10) . . ?
N3H C11H C12H 122.5(10) . . ?
N3H C11H H11H 118.8 . . ?
C12H C11H H11H 118.8 . . ?
C13D C12D H12D 120.8 . . ?
C11D C12D C13D 118.4(11) . . ?
C11D C12D H12D 120.8 . . ?
O4G C15G H15I 109.1 . . ?
O4G C15G H15J 109.1 . . ?
O4G C15G C16G 112.6(9) . . ?
H15I C15G H15J 107.8 . . ?
C16G C15G H15I 109.1 . . ?
C16G C15G H15J 109.1 . . ?
O2A C4A C3A 121.0(9) . . ?
O2A C4A C5A 117.6(10) . . ?
C3A C4A C5A 121.4(10) . . ?
C6F C7F H7F 120.0 . . ?
C8F C7F C6F 120.1(11) . . ?
C8F C7F H7F 120.0 . . ?
O3G C14G H14M 109.5 . . ?
O3G C14G H14N 109.5 . . ?
O3G C14G H14O 109.5 . . ?
H14M C14G H14N 109.5 . . ?
H14M C14G H14O 109.5 . . ?
H14N C14G H14O 109.5 . . ?
O4B C15B H15A 108.7 . . ?
O4B C15B H15B 108.7 . . ?
O4B C15B C16B 114.2(11) . . ?
H15A C15B H15B 107.6 . . ?
C16B C15B H15A 108.7 . . ?
C16B C15B H15B 108.7 . . ?
C4D C3D C2D 122.6(10) . . ?
C4D C3D C8D 118.6(10) . . ?
C8D C3D C2D 118.8(11) . . ?
C5B C6B C7B 119.9(10) . . ?
C5B C6B H6B 120.1 . . ?
C7B C6B H6B 120.1 . . ?
C5G C6G H6G 119.6 . . ?
C5G C6G C7G 120.8(10) . . ?
C7G C6G H6G 119.6 . . ?
C9E C13E H13E 120.2 . . ?
C12E C13E C9E 119.7(10) . . ?
C12E C13E H13E 120.2 . . ?
C3F C8F H8F 119.8 . . ?
C7F C8F C3F 120.5(11) . . ?
C7F C8F H8F 119.8 . . ?
C11E C12E C13E 119.5(11) . . ?
C11E C12E H12E 120.2 . . ?
C13E C12E H12E 120.2 . . ?
C11A C12A C13A 119.2(9) . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A H12A 120.4 . . ?
C13G C12G H12G 120.4 . . ?
C11G C12G H12G 120.4 . . ?
C11G C12G C13G 119.1(10) . . ?
N3D C11D C12D 124.1(10) . . ?
N3D C11D H11D 118.0 . . ?
C12D C11D H11D 118.0 . . ?
N3F C11F C12F 123.3(9) . . ?
N3F C11F H11F 118.4 . . ?
C12F C11F H11F 118.4 . . ?
C6C C7C H7C 119.9 . . ?
C6C C7C C8C 120.1(11) . . ?
C8C C7C H7C 119.9 . . ?
O3F C5F C6F 124.6(11) . . ?
O3F C5F C4F 114.9(10) . . ?
C6F C5F C4F 120.5(11) . . ?
C8G C7G C6G 120.2(11) . . ?
C8G C7G H7G 119.9 . . ?
C6G C7G H7G 119.9 . . ?
N2C C2C C3C 124.3(10) . . ?
N2C C2C H2C 117.9 . . ?
C3C C2C H2C 117.9 . . ?
C6H C7H H7H 120.2 . . ?
C8H C7H C6H 119.6(10) . . ?
C8H C7H H7H 120.2 . . ?
C3A C8A H8A 119.6 . . ?
C7A C8A C3A 120.9(11) . . ?
C7A C8A H8A 119.6 . . ?
O3H C5H C6H 125.8(11) . . ?
O3H C5H C4H 115.5(10) . . ?
C6H C5H C4H 118.7(11) . . ?
C8E C7E C6E 119.9(11) . . ?
C8E C7E H7E 120.1 . . ?
C6E C7E H7E 120.1 . . ?
O3D C5D C4D 114.9(10) . . ?
O3D C5D C6D 126.2(11) . . ?
C6D C5D C4D 118.8(12) . . ?
C10C C9C C1C 120.3(9) . . ?
C10C C9C C13C 118.8(10) . . ?
C13C C9C C1C 120.8(9) . . ?
C9B C13B H13B 121.0 . . ?
C12B C13B C9B 118.0(12) . . ?
C12B C13B H13B 121.0 . . ?
C15G C16G H16I 109.1 . . ?
C15G C16G H16J 109.1 . . ?
H16I C16G H16J 107.8 . . ?
C17G C16G C15G 112.7(10) . . ?
C17G C16G H16I 109.1 . . ?
C17G C16G H16J 109.1 . . ?
C3H C8H H8H 119.3 . . ?
C7H C8H C3H 121.5(11) . . ?
C7H C8H H8H 119.3 . . ?
O3E C14E H14P 109.5 . . ?
O3E C14E H14Q 109.5 . . ?
O3E C14E H14R 109.5 . . ?
H14P C14E H14Q 109.5 . . ?
H14P C14E H14R 109.5 . . ?
H14Q C14E H14R 109.5 . . ?
C5C C6C H6C 119.4 . . ?
C7C C6C C5C 121.2(11) . . ?
C7C C6C H6C 119.4 . . ?
C8A C7A H7A 120.0 . . ?
C8A C7A C6A 120.1(11) . . ?
C6A C7A H7A 120.0 . . ?
C9G C13G C12G 119.4(11) . . ?
C9G C13G H13G 120.3 . . ?
C12G C13G H13G 120.3 . . ?
O2D C4D C3D 121.4(10) . . ?
O2D C4D C5D 117.4(11) . . ?
C3D C4D C5D 121.1(10) . . ?
N3G C11G C12G 123.2(10) . . ?
N3G C11G H11G 118.4 . . ?
C12G C11G H11G 118.4 . . ?
O3A C5A C4A 116.9(11) . . ?
O3A C5A C6A 124.6(11) . . ?
C4A C5A C6A 118.4(11) . . ?
O3A C14A H14A 109.5 . . ?
O3A C14A H14B 109.5 . . ?
O3A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C7A C6A C5A 120.8(11) . . ?
C7A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C3C C8C H8C 119.7 . . ?
C7C C8C C3C 120.7(12) . . ?
C7C C8C H8C 119.7 . . ?
N3B C11B H11B 118.2 . . ?
N3B C11B C12B 123.5(11) . . ?
C12B C11B H11B 118.2 . . ?
O4A C15A H15C 109.4 . . ?
O4A C15A H15D 109.4 . . ?
O4A C15A C16A 111.0(11) . . ?
H15C C15A H15D 108.0 . . ?
C16A C15A H15C 109.4 . . ?
C16A C15A H15D 109.4 . . ?
O4C C15C H15E 109.7 . . ?
O4C C15C H15F 109.7 . . ?
O4C C15C C16C 109.8(12) . . ?
H15E C15C H15F 108.2 . . ?
C16C C15C H15E 109.7 . . ?
C16C C15C H15F 109.7 . . ?
C15A C16A H16A 109.0 . . ?
C15A C16A H16B 109.0 . . ?
C15A C16A C17A 113.1(12) . . ?
H16A C16A H16B 107.8 . . ?
C17A C16A H16A 109.0 . . ?
C17A C16A H16B 109.0 . . ?
O3B C14B H14D 109.5 . . ?
O3B C14B H14E 109.5 . . ?
O3B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C12B H12B 119.7 . . ?
C11B C12B C13B 120.6(12) . . ?
C11B C12B H12B 119.7 . . ?
C15B C16B H16C 108.8 . . ?
C15B C16B H16D 108.8 . . ?
C15B C16B C17B 113.9(12) . . ?
H16C C16B H16D 107.7 . . ?
C17B C16B H16C 108.8 . . ?
C17B C16B H16D 108.8 . . ?
C3D C8D H8D 120.1 . . ?
C7D C8D C3D 119.7(13) . . ?
C7D C8D H8D 120.1 . . ?
C16G C17G H17M 109.5 . . ?
C16G C17G H17N 109.5 . . ?
C16G C17G H17O 109.5 . . ?
H17M C17G H17N 109.5 . . ?
H17M C17G H17O 109.5 . . ?
H17N C17G H17O 109.5 . . ?
O4F C15F H15K 109.5 . . ?
O4F C15F H15L 109.5 . . ?
O4F C15F C16F 110.9(12) . . ?
H15K C15F H15L 108.1 . . ?
C16F C15F H15K 109.5 . . ?
C16F C15F H15L 109.5 . . ?
H17P C17E H17Q 109.5 . . ?
H17P C17E H17R 109.5 . . ?
H17Q C17E H17R 109.5 . . ?
C16E C17E H17P 109.5 . . ?
C16E C17E H17Q 109.5 . . ?
C16E C17E H17R 109.5 . . ?
O4E C15E H15M 109.9 . . ?
O4E C15E H15N 109.9 . . ?
O4E C15E C16E 108.8(12) . . ?
H15M C15E H15N 108.3 . . ?
C16E C15E H15M 109.9 . . ?
C16E C15E H15N 109.9 . . ?
H17S C17F H17T 109.5 . . ?
H17S C17F H17U 109.5 . . ?
H17T C17F H17U 109.5 . . ?
C16F C17F H17S 109.5 . . ?
C16F C17F H17T 109.5 . . ?
C16F C17F H17U 109.5 . . ?
C15F C16F C17F 114.8(13) . . ?
C15F C16F H16K 108.6 . . ?
C15F C16F H16L 108.6 . . ?
C17F C16F H16K 108.6 . . ?
C17F C16F H16L 108.6 . . ?
H16K C16F H16L 107.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O4D C15D H15G 108.8 . . ?
O4D C15D H15H 108.8 . . ?
H15G C15D H15H 107.7 . . ?
C16D C15D O4D 113.9(19) . . ?
C16D C15D H15G 108.8 . . ?
C16D C15D H15H 108.8 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
O3D C14D H14G 109.5 . . ?
O3D C14D H14H 109.5 . . ?
O3D C14D H14I 109.5 . . ?
H14G C14D H14H 109.5 . . ?
H14G C14D H14I 109.5 . . ?
H14H C14D H14I 109.5 . . ?
O3F C14F H14S 109.5 . . ?
O3F C14F H14T 109.5 . . ?
O3F C14F H14U 109.5 . . ?
H14S C14F H14T 109.5 . . ?
H14S C14F H14U 109.5 . . ?
H14T C14F H14U 109.5 . . ?
O3H C14H H14V 109.5 . . ?
O3H C14H H14W 109.5 . . ?
O3H C14H H14X 109.5 . . ?
H14V C14H H14W 109.5 . . ?
H14V C14H H14X 109.5 . . ?
H14W C14H H14X 109.5 . . ?
C17E C16E H16M 110.2 . . ?
C17E C16E H16N 110.2 . . ?
C15E C16E C17E 107.4(14) . . ?
C15E C16E H16M 110.2 . . ?
C15E C16E H16N 110.2 . . ?
H16M C16E H16N 108.5 . . ?
C15C C16C H16E 108.5 . . ?
C15C C16C H16F 108.5 . . ?
H16E C16C H16F 107.5 . . ?
C17C C16C C15C 115.2(15) . . ?
C17C C16C H16E 108.5 . . ?
C17C C16C H16F 108.5 . . ?
O3C C14C H14J 109.5 . . ?
O3C C14C H14K 109.5 . . ?
O3C C14C H14L 109.5 . . ?
H14J C14C H14K 109.5 . . ?
H14J C14C H14L 109.5 . . ?
H14K C14C H14L 109.5 . . ?
H17V C17H H17W 109.5 . . ?
H17V C17H H17X 109.5 . . ?
H17W C17H H17X 109.5 . . ?
C16H C17H H17V 109.5 . . ?
C16H C17H H17W 109.5 . . ?
C16H C17H H17X 109.5 . . ?
C16C C17C H17G 109.5 . . ?
C16C C17C H17H 109.5 . . ?
C16C C17C H17I 109.5 . . ?
H17G C17C H17H 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
O4H C15H H15O 109.1 . . ?
O4H C15H H15P 109.1 . . ?
O4H C15H C16H 112.5(17) . . ?
H15O C15H H15P 107.8 . . ?
C16H C15H H15O 109.1 . . ?
C16H C15H H15P 109.1 . . ?
C15D C16D H16G 110.6 . . ?
C15D C16D H16H 110.6 . . ?
C15D C16D C17D 106(2) . . ?
H16G C16D H16H 108.8 . . ?
C17D C16D H16G 110.6 . . ?
C17D C16D H16H 110.6 . . ?
C16D C17D H17J 109.5 . . ?
C16D C17D H17K 109.5 . . ?
C16D C17D H17L 109.5 . . ?
H17J C17D H17K 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C17H C16H C15H 128(2) . . ?
C17H C16H H16O 105.2 . . ?
C17H C16H H16P 105.2 . . ?
C15H C16H H16O 105.2 . . ?
C15H C16H H16P 105.2 . . ?
H16O C16H H16P 105.9 . . ?
C5D C6D H6D 119.9 . . ?
C5D C6D C7D 120.2(11) . . ?
C7D C6D H6D 119.9 . . ?
C8D C7D C6D 121.3(12) . . ?
C8D C7D H7D 119.3 . . ?
C6D C7D H7D 119.3 . . ?
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
V1B O2B 1.860(7) . ?
V1B O1B 1.954(7) . ?
V1B O4B 1.782(7) . ?
V1B N3A 2.458(9) . ?
V1B O5B 1.593(8) . ?
V1B N2B 2.120(9) . ?
V1G O4G 1.784(7) . ?
V1G O1G 1.946(7) . ?
V1G O2G 1.854(7) . ?
V1G O5G 1.598(7) . ?
V1G N2G 2.104(8) . ?
V1G N3F 2.482(8) . ?
V1A O2A 1.853(7) . ?
V1A O1A 1.958(7) . ?
V1A O4A 1.776(7) . ?
V1A O5A 1.592(9) . ?
V1A N2A 2.130(8) . ?
V1A N3D 2.415(9) . ?
V1E O1E 1.953(7) . ?
V1E O2E 1.854(8) . ?
V1E O4E 1.786(8) . ?
V1E O5E 1.590(8) . ?
V1E N3H 2.491(9) . ?
V1E N2E 2.128(9) . ?
V1F O1F 1.967(8) . ?
V1F O2F 1.863(8) . ?
V1F O4F 1.774(8) . ?
V1F O5F 1.583(8) . ?
V1F N3E 2.408(9) . ?
V1F N2F 2.135(9) . ?
V1D O1D 1.961(7) . ?
V1D O2D 1.861(8) . ?
V1D O4D 1.787(8) . ?
V1D O5D 1.579(8) . ?
V1D N3C 2.434(9) . ?
V1D N2D 2.118(10) . ?
V1H O1H 1.990(7) . ?
V1H O2H 1.858(8) . ?
V1H O5H 1.568(9) . ?
V1H N3G 2.438(9) . ?
V1H O4H 1.758(8) . ?
V1H N2H 2.123(9) . ?
V1C O2C 1.861(9) . ?
V1C O1C 1.976(8) . ?
V1C O4C 1.771(8) . ?
V1C N2C 2.137(9) . ?
V1C O5C 1.579(9) . ?
V1C N3B 2.405(10) . ?
O2A C4A 1.353(12) . ?
O2B C4B 1.348(11) . ?
O1A C1A 1.301(12) . ?
O4G C15G 1.403(13) . ?
O1G C1G 1.304(12) . ?
O1B C1B 1.284(12) . ?
O1H C1H 1.299(13) . ?
O3G C5G 1.356(13) . ?
O3G C14G 1.452(12) . ?
O1E C1E 1.292(12) . ?
O3E C5E 1.355(13) . ?
O3E C14E 1.441(13) . ?
O1F C1F 1.315(12) . ?
O4A C15A 1.409(13) . ?
O2C C4C 1.342(13) . ?
O1C C1C 1.298(12) . ?
O1D C1D 1.296(13) . ?
O2H C4H 1.342(12) . ?
O2G C4G 1.335(11) . ?
O2D C4D 1.334(13) . ?
O4B C15B 1.423(14) . ?
O2F C4F 1.340(12) . ?
O3B C5B 1.361(13) . ?
O3B C14B 1.442(12) . ?
N2G N1G 1.417(10) . ?
N2G C2G 1.300(12) . ?
O2E C4E 1.330(12) . ?
O4F C15F 1.435(15) . ?
O4E C15E 1.451(16) . ?
N1E N2E 1.421(11) . ?
N1E C1E 1.296(13) . ?
O4D C15D 1.46(2) . ?
N3A C10A 1.339(13) . ?
N3A C11A 1.362(12) . ?
N3E C10E 1.331(13) . ?
N3E C11E 1.334(14) . ?
N1G C1G 1.300(13) . ?
N2A N1A 1.401(11) . ?
N2A C2A 1.290(13) . ?
O4C C15C 1.415(15) . ?
N3F C10F 1.337(13) . ?
N3F C11F 1.338(13) . ?
O3A C5A 1.350(14) . ?
O3A C14A 1.407(14) . ?
O3C C5C 1.345(14) . ?
O3C C14C 1.412(18) . ?
O3D C5D 1.355(16) . ?
O3D C14D 1.437(15) . ?
N2C N1C 1.389(12) . ?
N2C C2C 1.289(14) . ?
N3H C10H 1.323(13) . ?
N3H C11H 1.360(13) . ?
N3G C10G 1.364(13) . ?
N3G C11G 1.329(14) . ?
N3D C10D 1.342(12) . ?
N3D C11D 1.344(15) . ?
N1B N2B 1.413(12) . ?
N1B C1B 1.301(13) . ?
N1F N2F 1.379(11) . ?
N1F C1F 1.320(12) . ?
N1D N2D 1.392(12) . ?
N1D C1D 1.314(14) . ?
N2E C2E 1.273(13) . ?
O4H C15H 1.407(18) . ?
N3C C10C 1.343(13) . ?
N3C C11C 1.357(13) . ?
N3B C10B 1.336(13) . ?
N3B C11B 1.322(15) . ?
N1H N2H 1.369(12) . ?
N1H C1H 1.332(13) . ?
N2F C2F 1.304(13) . ?
N2D C2D 1.306(13) . ?
N2H C2H 1.294(13) . ?
O3F C5F 1.372(14) . ?
O3F C14F 1.390(17) . ?
O3H C5H 1.356(14) . ?
O3H C14H 1.411(17) . ?
N1A C1A 1.299(13) . ?
N1C C1C 1.302(14) . ?
C3G C4G 1.406(13) . ?
C3G C2G 1.452(13) . ?
C3G C8G 1.397(14) . ?
N2B C2B 1.297(13) . ?
C10F H10F 0.9500 . ?
C10F C9F 1.391(13) . ?
C1B C9B 1.491(13) . ?
C4G C5G 1.417(14) . ?
C1E C9E 1.480(14) . ?
C1F C9F 1.436(14) . ?
C12H H12H 0.9500 . ?
C12H C13H 1.369(16) . ?
C12H C11H 1.383(15) . ?
C5E C4E 1.418(13) . ?
C5E C6E 1.382(15) . ?
C2G H2G 0.9500 . ?
C10G H10G 0.9500 . ?
C10G C9G 1.387(14) . ?
C3E C4E 1.388(15) . ?
C3E C2E 1.449(14) . ?
C3E C8E 1.403(14) . ?
C3B C2B 1.456(14) . ?
C3B C4B 1.388(15) . ?
C3B C8B 1.399(15) . ?
C9G C1G 1.490(13) . ?
C9G C13G 1.363(15) . ?
C2F H2F 0.9500 . ?
C2F C3F 1.418(14) . ?
C5G C6G 1.373(15) . ?
C2E H2E 0.9500 . ?
C8E H8E 0.9500 . ?
C8E C7E 1.384(16) . ?
C10H H10H 0.9500 . ?
C10H C9H 1.403(14) . ?
C6F H6F 0.9500 . ?
C6F C7F 1.385(18) . ?
C6F C5F 1.393(17) . ?
C2H H2H 0.9500 . ?
C2H C3H 1.428(15) . ?
C10E H10E 0.9500 . ?
C10E C9E 1.406(14) . ?
C13F H13F 0.9500 . ?
C13F C9F 1.413(14) . ?
C13F C12F 1.380(15) . ?
C9B C10B 1.389(15) . ?
C9B C13B 1.392(16) . ?
C6H H6H 0.9500 . ?
C6H C7H 1.403(18) . ?
C6H C5H 1.369(16) . ?
C3A C2A 1.438(15) . ?
C3A C4A 1.388(15) . ?
C3A C8A 1.409(15) . ?
C1D C9D 1.483(14) . ?
C2A H2A 0.9500 . ?
C1A C9A 1.489(14) . ?
C10D H10D 0.9500 . ?
C10D C9D 1.387(15) . ?
C2B H2B 0.9500 . ?
C11E H11E 0.9500 . ?
C11E C12E 1.358(16) . ?
C13H H13H 0.9500 . ?
C13H C9H 1.411(15) . ?
C9H C1H 1.457(14) . ?
C12F H12F 0.9500 . ?
C12F C11F 1.387(15) . ?
C3F C4F 1.412(15) . ?
C3F C8F 1.398(15) . ?
C1C C9C 1.489(14) . ?
C10C H10C 0.9500 . ?
C10C C9C 1.374(14) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.385(16) . ?
C12C C11C 1.379(15) . ?
C8G H8G 0.9500 . ?
C8G C7G 1.379(16) . ?
C3C C4C 1.395(15) . ?
C3C C2C 1.430(15) . ?
C3C C8C 1.384(16) . ?
C9D C13D 1.376(15) . ?
C3H C4H 1.414(15) . ?
C3H C8H 1.405(15) . ?
C9E C13E 1.383(15) . ?
C5B C4B 1.409(13) . ?
C5B C6B 1.392(15) . ?
C6E H6E 0.9500 . ?
C6E C7E 1.392(18) . ?
C9A C10A 1.381(13) . ?
C9A C13A 1.392(13) . ?
C10A H10A 0.9500 . ?
C13C H13C 0.9500 . ?
C13C C9C 1.398(15) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.364(15) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.433(14) . ?
C11C H11C 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.401(15) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.364(16) . ?
C4F C5F 1.396(15) . ?
C10B H10B 0.9500 . ?
C5C C4C 1.431(15) . ?
C5C C6C 1.399(16) . ?
C4H C5H 1.414(15) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.411(17) . ?
C13D H13D 0.9500 . ?
C13D C12D 1.395(15) . ?
C11H H11H 0.9500 . ?
C12D H12D 0.9500 . ?
C12D C11D 1.370(17) . ?
C15G H15I 0.9900 . ?
C15G H15J 0.9900 . ?
C15G C16G 1.529(15) . ?
C4A C5A 1.395(15) . ?
C7F H7F 0.9500 . ?
C7F C8F 1.367(16) . ?
C14G H14M 0.9800 . ?
C14G H14N 0.9800 . ?
C14G H14O 0.9800 . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.479(18) . ?
C3D C4D 1.384(17) . ?
C3D C8D 1.418(15) . ?
C6B H6B 0.9500 . ?
C6G H6G 0.9500 . ?
C6G C7G 1.393(17) . ?
C13E H13E 0.9500 . ?
C13E C12E 1.363(16) . ?
C8F H8F 0.9500 . ?
C12E H12E 0.9500 . ?
C12A H12A 0.9500 . ?
C12G H12G 0.9500 . ?
C12G C13G 1.372(16) . ?
C12G C11G 1.371(17) . ?
C11D H11D 0.9500 . ?
C11F H11F 0.9500 . ?
C7C H7C 0.9500 . ?
C7C C6C 1.374(18) . ?
C7C C8C 1.374(17) . ?
C7G H7G 0.9500 . ?
C2C H2C 0.9500 . ?
C7H H7H 0.9500 . ?
C7H C8H 1.352(17) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.375(16) . ?
C7E H7E 0.9500 . ?
C5D C4D 1.425(15) . ?
C5D C6D 1.383(17) . ?
C13B H13B 0.9500 . ?
C13B C12B 1.365(18) . ?
C16G H16I 0.9900 . ?
C16G H16J 0.9900 . ?
C16G C17G 1.516(16) . ?
C8H H8H 0.9500 . ?
C14E H14P 0.9800 . ?
C14E H14Q 0.9800 . ?
C14E H14R 0.9800 . ?
C6C H6C 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.376(18) . ?
C13G H13G 0.9500 . ?
C11G H11G 0.9500 . ?
C5A C6A 1.406(18) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C6A H6A 0.9500 . ?
C8C H8C 0.9500 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.355(18) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.483(18) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C15C C16C 1.49(2) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.49(2) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C12B H12B 0.9500 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.51(2) . ?
C8D H8D 0.9500 . ?
C8D C7D 1.384(18) . ?
C17G H17M 0.9800 . ?
C17G H17N 0.9800 . ?
C17G H17O 0.9800 . ?
C15F H15K 0.9900 . ?
C15F H15L 0.9900 . ?
C15F C16F 1.48(2) . ?
C17E H17P 0.9800 . ?
C17E H17Q 0.9800 . ?
C17E H17R 0.9800 . ?
C17E C16E 1.58(2) . ?
C15E H15M 0.9900 . ?
C15E H15N 0.9900 . ?
C15E C16E 1.46(2) . ?
C17F H17S 0.9800 . ?
C17F H17T 0.9800 . ?
C17F H17U 0.9800 . ?
C17F C16F 1.49(3) . ?
C16F H16K 0.9900 . ?
C16F H16L 0.9900 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C15D C16D 1.41(3) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C14D H14G 0.9800 . ?
C14D H14H 0.9800 . ?
C14D H14I 0.9800 . ?
C14F H14S 0.9800 . ?
C14F H14T 0.9800 . ?
C14F H14U 0.9800 . ?
C14H H14V 0.9800 . ?
C14H H14W 0.9800 . ?
C14H H14X 0.9800 . ?
C16E H16M 0.9900 . ?
C16E H16N 0.9900 . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C16C C17C 1.45(3) . ?
C14C H14J 0.9800 . ?
C14C H14K 0.9800 . ?
C14C H14L 0.9800 . ?
C17H H17V 0.9800 . ?
C17H H17W 0.9800 . ?
C17H H17X 0.9800 . ?
C17H C16H 1.35(3) . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C15H H15O 0.9900 . ?
C15H H15P 0.9900 . ?
C15H C16H 1.445(17) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C16D C17D 1.56(3) . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C16H H16O 0.9900 . ?
C16H H16P 0.9900 . ?
C6D H6D 0.9500 . ?
C6D C7D 1.39(2) . ?
C7D H7D 0.9500 . ?
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
V1B O2B C4B C3B 35.4(13) . . . . ?
V1B O2B C4B C5B -147.5(8) . . . . ?
V1B O1B C1B N1B -0.7(13) . . . . ?
V1B O1B C1B C9B -177.7(6) . . . . ?
V1B O4B C15B C16B -111.1(11) . . . . ?
V1B N3A C10A C9A -175.3(8) . . . . ?
V1B N3A C11A C12A 175.3(9) . . . . ?
V1B N2B C2B C3B -5.8(15) . . . . ?
V1G O4G C15G C16G 73.3(12) . . . . ?
V1G O1G C1G N1G -0.4(13) . . . . ?
V1G O1G C1G C9G -176.2(6) . . . . ?
V1G O2G C4G C3G 20.1(15) . . . . ?
V1G O2G C4G C5G -161.5(7) . . . . ?
V1G N2G N1G C1G 0.7(9) . . . . ?
V1G N2G C2G C3G -7.7(14) . . . . ?
V1G N3F C10F C9F -169.3(8) . . . . ?
V1G N3F C11F C12F 169.1(8) . . . . ?
V1A O2A C4A C3A -36.4(15) . . . . ?
V1A O2A C4A C5A 144.9(9) . . . . ?
V1A O1A C1A N1A -0.1(14) . . . . ?
V1A O1A C1A C9A -179.9(7) . . . . ?
V1A O4A C15A C16A -118.5(11) . . . . ?
V1A N2A N1A C1A 0.7(10) . . . . ?
V1A N2A C2A C3A 0.0(15) . . . . ?
V1A N3D C10D C9D -173.1(8) . . . . ?
V1A N3D C11D C12D 172.3(10) . . . . ?
V1E O1E C1E N1E 5.1(14) . . . . ?
V1E O1E C1E C9E -179.8(7) . . . . ?
V1E O2E C4E C5E 160.4(8) . . . . ?
V1E O2E C4E C3E -22.1(15) . . . . ?
V1E O4E C15E C16E -83.4(14) . . . . ?
V1E N3H C10H C9H 170.3(8) . . . . ?
V1E N3H C11H C12H -169.9(8) . . . . ?
V1E N2E C2E C3E 10.7(15) . . . . ?
V1F O1F C1F N1F -1.8(12) . . . . ?
V1F O1F C1F C9F 178.4(7) . . . . ?
V1F O2F C4F C3F -30.2(15) . . . . ?
V1F O2F C4F C5F 155.0(8) . . . . ?
V1F O4F C15F C16F -106.4(13) . . . . ?
V1F N3E C10E C9E -178.1(7) . . . . ?
V1F N3E C11E C12E 175.7(9) . . . . ?
V1F N2F C2F C3F 3.9(16) . . . . ?
V1D O1D C1D N1D 5.7(13) . . . . ?
V1D O1D C1D C9D -175.0(6) . . . . ?
V1D O2D C4D C3D -35.8(15) . . . . ?
V1D O2D C4D C5D 147.2(8) . . . . ?
V1D O4D C15D C16D 95(2) . . . . ?
V1D N3C C10C C9C 173.2(8) . . . . ?
V1D N3C C11C C12C -173.9(8) . . . . ?
V1D N2D C2D C3D 9.8(14) . . . . ?
V1H O1H C1H N1H 3.5(12) . . . . ?
V1H O1H C1H C9H -176.1(7) . . . . ?
V1H O2H C4H C3H 32.0(15) . . . . ?
V1H O2H C4H C5H -151.1(8) . . . . ?
V1H N3G C10G C9G 177.3(7) . . . . ?
V1H N3G C11G C12G -176.4(10) . . . . ?
V1H O4H C15H C16H -156(2) . . . . ?
V1H N2H C2H C3H -4.7(16) . . . . ?
V1C O2C C4C C3C 37.1(15) . . . . ?
V1C O2C C4C C5C -148.4(9) . . . . ?
V1C O1C C1C N1C 1.1(15) . . . . ?
V1C O1C C1C C9C -177.9(7) . . . . ?
V1C O4C C15C C16C 109.3(14) . . . . ?
V1C N2C N1C C1C -1.6(12) . . . . ?
V1C N2C C2C C3C -4.5(17) . . . . ?
V1C N3B C10B C9B 175.5(8) . . . . ?
V1C N3B C11B C12B -174.0(12) . . . . ?
O2A V1A O4A C15A 96.4(9) . . . . ?
O2A C4A C5A O3A -4.6(16) . . . . ?
O2A C4A C5A C6A 176.2(11) . . . . ?
O2B V1B O4B C15B -102.2(9) . . . . ?
O1A V1A O2A C4A 69.8(12) . . . . ?
O1A V1A O4A C15A -105.6(9) . . . . ?
O1A C1A C9A C10A 165.0(10) . . . . ?
O1A C1A C9A C13A -17.8(15) . . . . ?
O4G V1G O2G C4G 176.5(9) . . . . ?
O4G C15G C16G C17G 161.8(10) . . . . ?
O1G V1G O4G C15G 85.4(9) . . . . ?
O1G V1G O2G C4G -59.4(12) . . . . ?
O1B V1B O2B C4B -75.8(10) . . . . ?
O1B V1B O4B C15B 100.9(9) . . . . ?
O1B C1B C9B C10B -1.8(14) . . . . ?
O1B C1B C9B C13B 174.0(11) . . . . ?
O1H V1H O2H C4H -74.9(12) . . . . ?
O1H V1H O4H C15H 101.3(18) . . . . ?
O3G C5G C6G C7G -178.2(10) . . . . ?
O1E V1E O2E C4E 65.7(12) . . . . ?
O1E V1E O4E C15E -73.0(10) . . . . ?
O1E C1E C9E C10E 5.1(14) . . . . ?
O1E C1E C9E C13E -172.0(10) . . . . ?
O3E C5E C4E O2E 0.0(14) . . . . ?
O3E C5E C4E C3E -177.6(9) . . . . ?
O3E C5E C6E C7E 179.5(11) . . . . ?
O1F V1F O2F C4F 71.1(12) . . . . ?
O1F V1F O4F C15F -96.3(11) . . . . ?
O1F C1F C9F C10F 162.9(9) . . . . ?
O1F C1F C9F C13F -16.4(14) . . . . ?
O4A V1A O2A C4A -165.1(9) . . . . ?
O4A C15A C16A C17A 60.5(17) . . . . ?
O2C V1C O4C C15C -107.0(11) . . . . ?
O1C V1C O2C C4C -72.3(12) . . . . ?
O1C V1C O4C C15C 95.2(11) . . . . ?
O1C C1C C9C C10C -168.9(10) . . . . ?
O1C C1C C9C C13C 14.9(16) . . . . ?
O1D V1D O2D C4D 80.8(11) . . . . ?
O1D V1D O4D C15D -99.0(12) . . . . ?
O1D C1D C9D C10D -1.2(14) . . . . ?
O1D C1D C9D C13D 179.6(10) . . . . ?
O2H V1H O4H C15H -101.6(18) . . . . ?
O2H C4H C5H O3H 1.0(15) . . . . ?
O2H C4H C5H C6H -177.8(10) . . . . ?
O2G V1G O4G C15G -116.3(8) . . . . ?
O2G C4G C5G O3G 0.7(13) . . . . ?
O2G C4G C5G C6G 179.4(9) . . . . ?
O2D V1D O4D C15D 104.1(12) . . . . ?
O4B V1B O2B C4B 157.2(8) . . . . ?
O4B C15B C16B C17B 64.6(16) . . . . ?
O2F V1F O4F C15F 106.9(11) . . . . ?
O2F C4F C5F O3F -3.0(15) . . . . ?
O2F C4F C5F C6F 178.3(10) . . . . ?
O5G V1G O4G C15G -12.7(9) . . . . ?
O5G V1G O2G C4G 70.6(9) . . . . ?
O3B C5B C4B O2B 1.2(14) . . . . ?
O3B C5B C4B C3B 178.5(9) . . . . ?
O3B C5B C6B C7B -177.4(10) . . . . ?
N2G V1G O4G C15G 137.0(9) . . . . ?
N2G V1G O2G C4G -24.6(9) . . . . ?
N2G N1G C1G O1G -0.2(13) . . . . ?
N2G N1G C1G C9G 175.4(8) . . . . ?
O2E V1E O4E C15E 130.8(10) . . . . ?
O4F V1F O2F C4F -165.0(9) . . . . ?
O4F C15F C16F C17F 60.7(18) . . . . ?
O4E V1E O2E C4E -171.5(9) . . . . ?
O4E C15E C16E C17E -170.0(13) . . . . ?
N1E N2E C2E C3E -175.9(9) . . . . ?
N1E C1E C9E C10E -179.5(9) . . . . ?
N1E C1E C9E C13E 3.4(16) . . . . ?
O4D V1D O2D C4D -151.8(9) . . . . ?
O4D C15D C16D C17D -175.6(19) . . . . ?
O5E V1E O2E C4E -66.0(10) . . . . ?
O5E V1E O4E C15E 26.1(11) . . . . ?
O5F V1F O2F C4F -59.8(10) . . . . ?
O5F V1F O4F C15F 2.4(11) . . . . ?
N3A V1B O2B C4B -121.9(8) . . . . ?
N3A V1B O4B C15B -179.7(9) . . . . ?
N3A C11A C12A C13A -2.3(18) . . . . ?
O5A V1A O2A C4A -59.1(10) . . . . ?
O5A V1A O4A C15A -7.4(10) . . . . ?
N3E V1F O2F C4F 116.0(10) . . . . ?
N3E V1F O4F C15F -174.8(11) . . . . ?
N3E C10E C9E C1E -176.0(9) . . . . ?
N3E C10E C9E C13E 1.4(15) . . . . ?
N3E C11E C12E C13E 3.1(19) . . . . ?
N1G N2G C2G C3G 175.3(8) . . . . ?
O5B V1B O2B C4B 54.8(9) . . . . ?
O5B V1B O4B C15B -0.5(9) . . . . ?
N2A V1A O2A C4A 35.9(9) . . . . ?
N2A V1A O4A C15A -163.3(10) . . . . ?
N2A N1A C1A O1A -0.4(14) . . . . ?
N2A N1A C1A C9A 179.3(9) . . . . ?
O4C V1C O2C C4C 163.0(9) . . . . ?
O4C C15C C16C C17C -58(2) . . . . ?
N3F V1G O4G C15G 165.8(9) . . . . ?
N3F V1G O2G C4G -106.1(9) . . . . ?
N3F C10F C9F C1F 178.4(9) . . . . ?
N3F C10F C9F C13F -2.3(15) . . . . ?
O3A C5A C6A C7A -178.6(12) . . . . ?
O5D V1D O2D C4D -48.3(10) . . . . ?
O5D V1D O4D C15D 1.4(13) . . . . ?
O5H V1H O2H C4H 57.3(10) . . . . ?
O5H V1H O4H C15H 2.2(19) . . . . ?
O3C C5C C4C O2C 5.6(16) . . . . ?
O3C C5C C4C C3C -179.5(11) . . . . ?
O3C C5C C6C C7C 179.5(13) . . . . ?
O3D C5D C4D O2D -0.7(15) . . . . ?
O3D C5D C4D C3D -177.8(10) . . . . ?
O3D C5D C6D C7D -180.0(11) . . . . ?
N2C V1C O2C C4C -37.0(9) . . . . ?
N2C V1C O4C C15C 146.0(11) . . . . ?
N2C N1C C1C O1C 0.4(16) . . . . ?
N2C N1C C1C C9C 179.4(9) . . . . ?
N3H V1E O2E C4E 111.3(10) . . . . ?
N3H V1E O4E C15E -153.8(10) . . . . ?
N3H C10H C9H C13H 0.3(15) . . . . ?
N3H C10H C9H C1H -177.9(9) . . . . ?
N3G V1H O2H C4H -118.2(10) . . . . ?
N3G V1H O4H C15H 179.0(18) . . . . ?
N3G C10G C9G C1G 175.4(9) . . . . ?
N3G C10G C9G C13G 0.1(16) . . . . ?
O5C V1C O2C C4C 57.9(9) . . . . ?
O5C V1C O4C C15C -3.3(11) . . . . ?
N3D V1A O2A C4A 116.7(9) . . . . ?
N3D V1A O4A C15A 176.3(10) . . . . ?
N3D C10D C9D C1D -179.0(9) . . . . ?
N3D C10D C9D C13D 0.3(16) . . . . ?
N1B N2B C2B C3B 178.8(9) . . . . ?
N1B C1B C9B C10B -178.9(9) . . . . ?
N1B C1B C9B C13B -3.1(16) . . . . ?
N1F N2F C2F C3F -178.1(10) . . . . ?
N1F C1F C9F C10F -17.0(14) . . . . ?
N1F C1F C9F C13F 163.7(9) . . . . ?
N1D N2D C2D C3D 178.7(9) . . . . ?
N1D C1D C9D C10D 178.1(9) . . . . ?
N1D C1D C9D C13D -1.1(16) . . . . ?
N2E V1E O2E C4E 27.7(9) . . . . ?
N2E V1E O4E C15E -121.7(13) . . . . ?
N2E N1E C1E O1E -2.1(13) . . . . ?
N2E N1E C1E C9E -177.1(8) . . . . ?
O4H V1H O2H C4H 162.5(10) . . . . ?
O4H C15H C16H C17H -11(6) . . . . ?
N3C V1D O2D C4D 130.1(10) . . . . ?
N3C V1D O4D C15D 179.8(12) . . . . ?
N3C C10C C9C C1C -175.9(10) . . . . ?
N3C C10C C9C C13C 0.3(17) . . . . ?
N3B V1C O2C C4C -118.3(9) . . . . ?
N3B V1C O4C C15C 172.9(11) . . . . ?
N3B C11B C12B C13B -1(3) . . . . ?
N1H N2H C2H C3H 178.3(10) . . . . ?
N2F V1F O2F C4F 34.5(10) . . . . ?
N2F V1F O4F C15F -144.4(12) . . . . ?
N2F N1F C1F O1F 0.4(13) . . . . ?
N2F N1F C1F C9F -179.7(8) . . . . ?
N2F C2F C3F C4F 12.1(17) . . . . ?
N2F C2F C3F C8F -174.0(10) . . . . ?
N2D V1D O2D C4D 42.0(9) . . . . ?
N2D V1D O4D C15D -136.9(15) . . . . ?
N2D N1D C1D O1D -3.9(13) . . . . ?
N2D N1D C1D C9D 176.9(8) . . . . ?
N2D C2D C3D C4D 11.4(17) . . . . ?
N2D C2D C3D C8D -168.3(10) . . . . ?
N2H V1H O2H C4H -37.2(10) . . . . ?
N2H V1H O4H C15H 152.1(18) . . . . ?
N2H N1H C1H O1H -1.2(13) . . . . ?
N2H N1H C1H C9H 178.5(8) . . . . ?
N2H C2H C3H C4H -12.9(17) . . . . ?
N2H C2H C3H C8H 173.7(10) . . . . ?
N1A N2A C2A C3A 178.8(9) . . . . ?
N1A C1A C9A C10A -14.7(15) . . . . ?
N1A C1A C9A C13A 162.5(10) . . . . ?
N1C N2C C2C C3C 179.1(11) . . . . ?
N1C C1C C9C C10C 12.0(16) . . . . ?
N1C C1C C9C C13C -164.2(11) . . . . ?
C3G C4G C5G O3G 179.2(9) . . . . ?
C3G C4G C5G C6G -2.1(15) . . . . ?
C3G C8G C7G C6G 1.2(17) . . . . ?
N2B V1B O2B C4B -38.2(8) . . . . ?
N2B V1B O4B C15B 150.2(12) . . . . ?
N2B N1B C1B O1B 1.5(13) . . . . ?
N2B N1B C1B C9B 178.4(8) . . . . ?
C10F N3F C11F C12F -1.7(15) . . . . ?
C1B N1B N2B V1B -1.5(10) . . . . ?
C1B N1B N2B C2B 174.5(9) . . . . ?
C1B C9B C10B N3B 174.8(9) . . . . ?
C1B C9B C13B C12B -174.4(13) . . . . ?
C4G C3G C2G N2G -5.8(15) . . . . ?
C4G C3G C8G C7G -0.1(16) . . . . ?
C4G C5G C6G C7G 3.2(17) . . . . ?
C1E N1E N2E V1E -1.4(10) . . . . ?
C1E N1E N2E C2E -175.7(9) . . . . ?
C1E C9E C13E C12E 175.5(11) . . . . ?
C1F N1F N2F V1F 1.0(10) . . . . ?
C1F N1F N2F C2F -177.1(9) . . . . ?
C12H C13H C9H C10H 1.4(14) . . . . ?
C12H C13H C9H C1H 179.6(10) . . . . ?
C5E C6E C7E C8E -1.8(18) . . . . ?
C2G N2G N1G C1G 178.1(8) . . . . ?
C2G C3G C4G O2G 1.6(15) . . . . ?
C2G C3G C4G C5G -176.8(9) . . . . ?
C2G C3G C8G C7G 177.3(10) . . . . ?
C10G N3G C11G C12G 2.6(18) . . . . ?
C10G C9G C1G O1G -4.0(13) . . . . ?
C10G C9G C1G N1G -180.0(9) . . . . ?
C10G C9G C13G C12G 0.9(18) . . . . ?
C3E C8E C7E C6E 1.8(17) . . . . ?
C3B C8B C7B C6B 1.5(17) . . . . ?
C4E C5E C6E C7E -0.1(17) . . . . ?
C4E C3E C2E N2E 5.5(16) . . . . ?
C4E C3E C8E C7E 0.2(16) . . . . ?
C2F C3F C4F O2F -1.6(16) . . . . ?
C2F C3F C4F C5F 173.3(10) . . . . ?
C2F C3F C8F C7F -176.1(10) . . . . ?
C5G C6G C7G C8G -2.7(18) . . . . ?
C2E C3E C4E O2E -2.1(15) . . . . ?
C2E C3E C4E C5E 175.4(9) . . . . ?
C2E C3E C8E C7E -177.3(10) . . . . ?
C8E C3E C4E O2E -179.6(9) . . . . ?
C8E C3E C4E C5E -2.0(15) . . . . ?
C8E C3E C2E N2E -177.0(10) . . . . ?
C10H N3H C11H C12H 0.8(15) . . . . ?
C10H C9H C1H O1H -163.3(9) . . . . ?
C10H C9H C1H N1H 17.0(14) . . . . ?
C6F C7F C8F C3F 2.0(17) . . . . ?
C2H C3H C4H O2H 2.1(16) . . . . ?
C2H C3H C4H C5H -174.8(10) . . . . ?
C2H C3H C8H C7H 176.2(10) . . . . ?
C10E N3E C11E C12E -3.4(17) . . . . ?
C10E C9E C13E C12E -1.7(16) . . . . ?
C13F C12F C11F N3F 0.9(16) . . . . ?
C9B C13B C12B C11B 0(2) . . . . ?
C6H C7H C8H C3H -1.6(17) . . . . ?
C3A C4A C5A O3A 176.7(11) . . . . ?
C3A C4A C5A C6A -2.5(18) . . . . ?
C3A C8A C7A C6A -0.8(19) . . . . ?
C1D N1D N2D V1D 0.5(10) . . . . ?
C1D N1D N2D C2D -169.4(9) . . . . ?
C1D C9D C13D C12D 179.8(11) . . . . ?
C2A N2A N1A C1A -178.2(9) . . . . ?
C2A C3A C4A O2A 4.4(16) . . . . ?
C2A C3A C4A C5A -177.0(11) . . . . ?
C2A C3A C8A C7A 178.7(11) . . . . ?
C1A C9A C10A N3A 178.5(9) . . . . ?
C1A C9A C13A C12A -178.6(10) . . . . ?
C9F C13F C12F C11F -0.6(15) . . . . ?
C10D N3D C11D C12D 0.6(17) . . . . ?
C10D C9D C13D C12D 0.6(17) . . . . ?
C2B C3B C4B O2B -1.4(15) . . . . ?
C2B C3B C4B C5B -178.4(9) . . . . ?
C2B C3B C8B C7B 178.5(10) . . . . ?
C11E N3E C10E C9E 1.1(15) . . . . ?
C13H C12H C11H N3H 0.9(17) . . . . ?
C13H C9H C1H O1H 18.6(14) . . . . ?
C13H C9H C1H N1H -161.1(10) . . . . ?
C1G C9G C13G C12G -174.1(11) . . . . ?
C12F C13F C9F C10F 1.2(14) . . . . ?
C12F C13F C9F C1F -179.4(9) . . . . ?
C3F C4F C5F O3F -177.9(10) . . . . ?
C3F C4F C5F C6F 3.3(16) . . . . ?
C10C N3C C11C C12C -1.9(16) . . . . ?
C12C C13C C9C C1C 176.7(10) . . . . ?
C12C C13C C9C C10C 0.5(17) . . . . ?
C8G C3G C4G O2G 179.0(9) . . . . ?
C8G C3G C4G C5G 0.6(15) . . . . ?
C8G C3G C2G N2G 176.8(9) . . . . ?
C9D C13D C12D C11D -0.8(18) . . . . ?
C3H C4H C5H O3H 177.8(10) . . . . ?
C3H C4H C5H C6H -0.9(16) . . . . ?
C9E C13E C12E C11E -0.4(18) . . . . ?
C6E C5E C4E O2E 179.6(10) . . . . ?
C6E C5E C4E C3E 2.0(15) . . . . ?
C4B C3B C2B N2B -10.9(15) . . . . ?
C4B C3B C8B C7B -0.4(16) . . . . ?
C4B C5B C6B C7B 2.9(16) . . . . ?
C9A C13A C12A C11A 1.9(17) . . . . ?
C10A N3A C11A C12A 2.0(16) . . . . ?
C10A C9A C13A C12A -1.3(16) . . . . ?
C13C C12C C11C N3C 2.8(18) . . . . ?
C11A N3A C10A C9A -1.5(15) . . . . ?
C1H N1H N2H V1H -1.5(10) . . . . ?
C1H N1H N2H C2H 175.7(9) . . . . ?
C2D C3D C4D O2D -1.2(17) . . . . ?
C2D C3D C4D C5D 175.7(10) . . . . ?
C2D C3D C8D C7D -177.1(11) . . . . ?
C11C N3C C10C C9C 0.4(16) . . . . ?
C11C C12C C13C C9C -1.9(17) . . . . ?
C13A C9A C10A N3A 1.2(16) . . . . ?
C8B C3B C2B N2B 170.1(10) . . . . ?
C8B C3B C4B O2B 177.5(9) . . . . ?
C8B C3B C4B C5B 0.5(15) . . . . ?
C8B C7B C6B C5B -2.8(17) . . . . ?
C4F C3F C8F C7F -2.1(16) . . . . ?
C10B N3B C11B C12B 1(2) . . . . ?
C10B C9B C13B C12B 1.4(19) . . . . ?
C4H C3H C8H C7H 2.5(16) . . . . ?
C13D C12D C11D N3D 0(2) . . . . ?
C4C C3C C2C N2C -8.6(18) . . . . ?
C4C C3C C8C C7C 0.9(19) . . . . ?
C4C C5C C6C C7C 1.1(19) . . . . ?
C11H N3H C10H C9H -1.4(15) . . . . ?
C11H C12H C13H C9H -2.0(16) . . . . ?
C4A C3A C2A N2A 11.0(17) . . . . ?
C4A C3A C8A C7A -1.1(17) . . . . ?
C4A C5A C6A C7A 0.6(19) . . . . ?
C7F C6F C5F O3F 178.0(11) . . . . ?
C7F C6F C5F C4F -3.5(18) . . . . ?
C14G O3G C5G C4G 173.6(9) . . . . ?
C14G O3G C5G C6G -5.0(16) . . . . ?
C3D C8D C7D C6D -1.3(19) . . . . ?
C6B C5B C4B O2B -179.0(9) . . . . ?
C6B C5B C4B C3B -1.8(15) . . . . ?
C8F C3F C4F O2F -175.5(10) . . . . ?
C8F C3F C4F C5F -0.6(16) . . . . ?
C11D N3D C10D C9D -0.8(15) . . . . ?
C11F N3F C10F C9F 2.5(15) . . . . ?
C5F C6F C7F C8F 0.7(18) . . . . ?
C2C N2C N1C C1C 175.2(10) . . . . ?
C2C C3C C4C O2C -5.4(17) . . . . ?
C2C C3C C4C C5C -179.9(11) . . . . ?
C2C C3C C8C C7C -179.2(12) . . . . ?
C7H C6H C5H O3H -176.7(11) . . . . ?
C7H C6H C5H C4H 1.9(17) . . . . ?
C8A C3A C2A N2A -168.7(10) . . . . ?
C8A C3A C4A O2A -175.9(10) . . . . ?
C8A C3A C4A C5A 2.8(17) . . . . ?
C8A C7A C6A C5A 1(2) . . . . ?
C5H C6H C7H C8H -0.7(17) . . . . ?
C5D C6D C7D C8D 1(2) . . . . ?
C13B C9B C10B N3B -1.3(17) . . . . ?
C8H C3H C4H O2H 175.6(9) . . . . ?
C8H C3H C4H C5H -1.3(15) . . . . ?
C14E O3E C5E C4E -172.1(10) . . . . ?
C14E O3E C5E C6E 8.3(16) . . . . ?
C6C C5C C4C O2C -175.8(11) . . . . ?
C6C C5C C4C C3C -0.9(17) . . . . ?
C6C C7C C8C C3C -1(2) . . . . ?
C13G C9G C1G O1G 171.1(10) . . . . ?
C13G C9G C1G N1G -4.9(15) . . . . ?
C13G C12G C11G N3G -2(2) . . . . ?
C4D C3D C8D C7D 3.2(17) . . . . ?
C4D C5D C6D C7D -2.1(18) . . . . ?
C11G N3G C10G C9G -1.8(15) . . . . ?
C11G C12G C13G C9G 0(2) . . . . ?
C14A O3A C5A C4A -179.8(11) . . . . ?
C14A O3A C5A C6A -0.5(19) . . . . ?
C8C C3C C4C O2C 174.5(11) . . . . ?
C8C C3C C4C C5C 0.0(17) . . . . ?
C8C C3C C2C N2C 171.5(12) . . . . ?
C8C C7C C6C C5C 0(2) . . . . ?
C11B N3B C10B C9B 0.0(16) . . . . ?
C14B O3B C5B C4B 168.6(10) . . . . ?
C14B O3B C5B C6B -11.2(16) . . . . ?
C8D C3D C4D O2D 178.4(10) . . . . ?
C8D C3D C4D C5D -4.6(16) . . . . ?
C14D O3D C5D C4D -170.6(11) . . . . ?
C14D O3D C5D C6D 7.3(18) . . . . ?
C14F O3F C5F C6F -8.3(18) . . . . ?
C14F O3F C5F C4F 173.1(12) . . . . ?
C14H O3H C5H C6H 5.3(18) . . . . ?
C14H O3H C5H C4H -173.3(12) . . . . ?
C14C O3C C5C C4C 177.8(15) . . . . ?
C14C O3C C5C C6C -1(2) . . . . ?
C6D C5D C4D O2D -178.8(10) . . . . ?
C6D C5D C4D C3D 4.1(17) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0025 1.9991 -1.0060 0.0044 0.0735 -0.2998
-1.0005 -0.9995 1.0028 -0.0047 -0.0057 0.1526
0.0014 0.0000 0.9997 -0.0049 0.0622 0.0053
0.9536 1.0089 -16.6561 0.0795 -0.9691 -0.2336
-6.1725 5.9968 12.1588 -0.7121 0.6714 0.2054
6.2273 -5.9080 -12.2082 0.7105 -0.6698 -0.2158
