#------------------------------------------------------------------------------
#$Date: 2020-03-15 04:14:17 +0200 (Sun, 15 Mar 2020) $
#$Revision: 249394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240131.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_7240131
loop_
_publ_author_name
'Wang, Yu'
'Lin, Xinjun'
'Huang, Bo'
'Chen, Weizhou'
'Xiao, Zicheng'
'Wu, Pingfan'
_publ_section_title
;
 The crystal packing, morphology and hydrophobicity of
 polyoxometalate-based amphiphilic materials
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00129E
_journal_year                    2020
_chemical_formula_sum            'C124 H220 N8 O46 V12'
_chemical_formula_weight         3170.35
_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_method           SHELXL-2014/7
_audit_update_record
;
2020-01-18 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.532(2)
_cell_angle_beta                 93.120(3)
_cell_angle_gamma                99.117(2)
_cell_formula_units_Z            1
_cell_length_a                   13.709(2)
_cell_length_b                   13.919(2)
_cell_length_c                   19.530(3)
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.233
_cell_measurement_theta_min      2.253
_cell_volume                     3637.0(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32605
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.094
_diffrn_reflns_theta_min         1.497
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1088 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.8404.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         17407
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0894P)²+3.8551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11443
_reflns_number_total             17407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00129e2.cif
_cod_data_source_block           wo
_cod_database_code               7240131
_shelx_shelxl_version_number     2014/7
_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.
;
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
C0 C 0.2009(3) 1.1843(3) 0.14059(19) 0.0149(8) Uani 1 1 d . . . . .
O1 O -0.09642(19) 1.14706(19) -0.02002(14) 0.0156(6) Uani 1 1 d . . . . .
N1 N 0.2763(2) 1.2526(2) 0.18702(16) 0.0163(7) Uani 1 1 d . . . . .
H1 H 0.3237 1.2855 0.1684 0.020 Uiso 1 1 calc R U . . .
C1 C 0.2768(3) 1.2678(3) 0.2570(2) 0.0193(8) Uani 1 1 d . . . . .
V1 V 0.15884(5) 0.98210(5) 0.01220(3) 0.01391(15) Uani 1 1 d . . . . .
V2 V -0.01967(5) 1.01628(5) 0.11347(3) 0.01460(15) Uani 1 1 d . . . . .
O2 O 0.0000 1.0000 0.0000 0.0132(7) Uani 1 2 d S . P . .
N2 N -2.1843(2) -0.2918(2) -0.82298(16) 0.0167(7) Uani 1 1 d . . . . .
H2 H -2.1583 -0.2368 -0.8350 0.020 Uiso 1 1 calc R U . . .
C2 C 0.2382(3) 1.1864(3) 0.06823(18) 0.0139(7) Uani 1 1 d . . . . .
H2A H 0.2473 1.2534 0.0580 0.017 Uiso 1 1 calc R U . . .
H2B H 0.3020 1.1648 0.0677 0.017 Uiso 1 1 calc R U . . .
O3 O 0.12287(19) 1.01211(19) 0.11251(13) 0.0148(5) Uani 1 1 d . . . . .
C3 C 0.1009(3) 1.2219(3) 0.1427(2) 0.0174(8) Uani 1 1 d . . . . .
H3A H 0.0792 1.2240 0.1892 0.021 Uiso 1 1 calc R U . . .
H3B H 0.1095 1.2882 0.1310 0.021 Uiso 1 1 calc R U . . .
V3 V -2.44613(5) -0.56104(5) -0.90810(3) 0.01399(15) Uani 1 1 d . . . . .
V4 V -2.50492(5) -0.35018(5) -0.94151(3) 0.01414(15) Uani 1 1 d . . . . .
O4 O -0.05362(19) 0.8886(2) 0.09810(13) 0.0166(6) Uani 1 1 d . . . . .
C4 C 0.1919(3) 1.0807(3) 0.1602(2) 0.0168(8) Uani 1 1 d . . . . .
H4A H 0.2564 1.0603 0.1602 0.020 Uiso 1 1 calc R U . . .
H4B H 0.1700 1.0810 0.2066 0.020 Uiso 1 1 calc R U . . .
V5 V -2.35037(5) -0.45763(5) -1.03589(3) 0.01347(15) Uani 1 1 d . . . . .
O5 O -0.14720(18) 1.03853(19) 0.07917(14) 0.0155(6) Uani 1 1 d . . . . .
C5 C 0.3598(3) 1.3408(3) 0.29505(19) 0.0178(8) Uani 1 1 d . . . . .
V6 V 0.03241(5) 1.16201(5) -0.00474(3) 0.01348(15) Uani 1 1 d . . . . .
O6 O 0.02669(18) 1.15948(19) 0.09484(13) 0.0146(5) Uani 1 1 d . . . . .
C6 C 0.4466(3) 1.3775(3) 0.26728(19) 0.0169(8) Uani 1 1 d . . . . .
H6 H 0.4562 1.3547 0.2216 0.020 Uiso 1 1 calc R U . . .
O7 O 0.17148(18) 1.12519(19) 0.01581(13) 0.0141(5) Uani 1 1 d . . . . .
C7 C 0.5199(3) 1.4475(3) 0.3057(2) 0.0222(9) Uani 1 1 d . . . . .
H7 H 0.5778 1.4709 0.2863 0.027 Uiso 1 1 calc R U . . .
O8 O -0.0223(2) 1.0450(2) 0.19536(14) 0.0225(6) Uani 1 1 d . . . . .
C8 C 0.3479(4) 1.3750(4) 0.3642(2) 0.0352(12) Uani 1 1 d . . . . .
H8 H 0.2912 1.3500 0.3844 0.042 Uiso 1 1 calc R U . . .
O9 O 0.27297(19) 0.9788(2) 0.03201(14) 0.0197(6) Uani 1 1 d . . . . .
C9 C 0.4185(4) 1.4448(5) 0.4026(2) 0.0489(16) Uani 1 1 d . . . . .
H9 H 0.4090 1.4676 0.4482 0.059 Uiso 1 1 calc R U . . .
O10 O 0.0687(2) 1.2770(2) -0.00354(14) 0.0187(6) Uani 1 1 d . . . . .
C10 C 0.5045(4) 1.4815(4) 0.3735(2) 0.0360(13) Uani 1 1 d . . . . .
O11 O 0.2117(2) 1.2249(2) 0.28837(15) 0.0288(7) Uani 1 1 d . . . . .
C11 C 0.6618(4) 1.5919(4) 0.3919(2) 0.0475(16) Uani 1 1 d . U . . .
H11A H 0.6515 1.6196 0.3496 0.057 Uiso 1 1 calc R U . . .
H11B H 0.7029 1.5416 0.3834 0.057 Uiso 1 1 calc R U . . .
O12 O 0.5693(3) 1.5524(3) 0.41608(17) 0.0612(14) Uani 1 1 d . U . . .
C12 C 0.7092(5) 1.6716(5) 0.4508(3) 0.068(2) Uani 1 1 d . U . . .
H12A H 0.7039 1.6452 0.4942 0.081 Uiso 1 1 calc R U . . .
H12B H 0.6723 1.7258 0.4528 0.081 Uiso 1 1 calc R U . . .
C13 C 0.8186(4) 1.7114(5) 0.4434(2) 0.0497(16) Uani 1 1 d . U . . .
H13A H 0.8566 1.6581 0.4422 0.060 Uiso 1 1 calc R U . . .
H13B H 0.8249 1.7384 0.4003 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8596(4) 1.7910(5) 0.5041(3) 0.0518(17) Uani 1 1 d . . . . .
H14A H 0.8455 1.7659 0.5471 0.062 Uiso 1 1 calc R U . . .
H14B H 0.8259 1.8470 0.5019 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9712(4) 1.8252(4) 0.5042(3) 0.0487(16) Uani 1 1 d . . . . .
H15A H 1.0048 1.7694 0.5074 0.058 Uiso 1 1 calc R U . . .
H15B H 0.9853 1.8485 0.4605 0.058 Uiso 1 1 calc R U . . .
C16 C 1.0131(4) 1.9067(5) 0.5633(3) 0.0491(16) Uani 1 1 d . . . . .
H16A H 0.9822 1.9638 0.5586 0.059 Uiso 1 1 calc R U . . .
H16B H 0.9961 1.8847 0.6069 0.059 Uiso 1 1 calc R U . . .
C17 C 1.1249(4) 1.9365(5) 0.5651(3) 0.0495(16) Uani 1 1 d . . . . .
H17A H 1.1422 1.9539 0.5203 0.059 Uiso 1 1 calc R U . . .
H17B H 1.1559 1.8805 0.5731 0.059 Uiso 1 1 calc R U . . .
C18 C 1.1665(4) 2.0234(4) 0.6213(3) 0.0441(14) Uani 1 1 d . . . . .
H18A H 1.1393 2.0807 0.6115 0.053 Uiso 1 1 calc R U . . .
H18B H 1.1451 2.0079 0.6658 0.053 Uiso 1 1 calc R U . . .
C19 C 1.2777(4) 2.0476(5) 0.6262(3) 0.0504(16) Uani 1 1 d . U . . .
H19A H 1.2984 2.0659 0.5823 0.061 Uiso 1 1 calc R U . . .
H19B H 1.3044 1.9888 0.6333 0.061 Uiso 1 1 calc R U . . .
O20 O -2.42530(19) -0.40740(19) -1.10226(13) 0.0148(5) Uani 1 1 d . . . . .
C20 C 1.3225(4) 2.1303(5) 0.6840(3) 0.0514(16) Uani 1 1 d . U . . .
H20A H 1.3010 2.1127 0.7279 0.062 Uiso 1 1 calc R U . . .
H20B H 1.2972 2.1895 0.6764 0.062 Uiso 1 1 calc R U . . .
O21 O -2.4959(2) -0.24774(19) -0.89215(14) 0.0183(6) Uani 1 1 d . . . . .
C21 C 1.4358(4) 2.1522(5) 0.6889(4) 0.0605(19) Uani 1 1 d D U . . .
H21A H 1.4554 2.1636 0.6433 0.073 Uiso 0.472(12) 1 calc R U P A 1
H21B H 1.4559 2.2138 0.7195 0.073 Uiso 0.472(12) 1 calc R U P A 1
H21C H 1.4581 2.2010 0.7292 0.073 Uiso 0.528(12) 1 calc R U P A 2
H21D H 1.4607 2.0927 0.6965 0.073 Uiso 0.528(12) 1 calc R U P A 2
O22 O -2.3921(2) -0.5930(2) -0.84234(13) 0.0174(6) Uani 1 1 d . . . . .
O23 O -2.23962(19) -0.4168(2) -1.05230(13) 0.0171(6) Uani 1 1 d . . . . .
O24 O -2.62780(19) -0.41992(19) -0.91963(13) 0.0156(6) Uani 1 1 d . . . . .
O25 O -2.55436(19) -0.33075(19) -1.02295(13) 0.0156(6) Uani 1 1 d . . . . .
N4 N -0.7848(3) 0.6469(3) 0.15331(17) 0.0212(7) Uani 1 1 d . . . . .
H4 H -0.7246 0.6401 0.1295 0.025 Uiso 1 1 calc R U . . .
O26 O -2.31777(18) -0.50284(19) -0.94733(13) 0.0137(5) Uani 1 1 d . . . . .
O27 O -2.36955(18) -0.33350(19) -0.97124(13) 0.0135(5) Uani 1 1 d . . . . .
O28 O -2.5000 -0.5000 -1.0000 0.0126(7) Uani 1 2 d S . P . .
O29 O -2.44410(19) -0.42228(19) -0.86920(13) 0.0135(5) Uani 1 1 d . . . . .
O30 O -2.1778(2) -0.3934(2) -0.74137(15) 0.0278(7) Uani 1 1 d . . . . .
N3 N -0.6978(3) 0.8634(3) -0.1317(2) 0.0279(9) Uani 1 1 d . . . . .
H3 H -0.7495 0.9027 -0.1202 0.034 Uiso 1 1 calc R U . . .
C30 C -2.1436(3) -0.3187(3) -0.7643(2) 0.0209(9) Uani 1 1 d . . . . .
C31 C -2.2687(3) -0.3497(3) -0.86663(19) 0.0143(7) Uani 1 1 d . . . . .
O31 O -1.7952(3) -0.0847(4) -0.62761(19) 0.0651(14) Uani 1 1 d . . . . .
C32 C -2.3601(3) -0.3700(3) -0.82491(19) 0.0155(8) Uani 1 1 d . . . . .
H32A H -2.3455 -0.4084 -0.7888 0.019 Uiso 1 1 calc R U . . .
H32B H -2.3756 -0.3082 -0.8029 0.019 Uiso 1 1 calc R U . . .
C33 C -2.2898(3) -0.2856(3) -0.92194(18) 0.0136(7) Uani 1 1 d . . . . .
H33A H -2.3063 -0.2244 -0.8996 0.016 Uiso 1 1 calc R U . . .
H33B H -2.2305 -0.2699 -0.9460 0.016 Uiso 1 1 calc R U . . .
C34 C -2.2391(3) -0.4455(3) -0.90066(19) 0.0156(8) Uani 1 1 d . . . . .
H34A H -2.1809 -0.4300 -0.9259 0.019 Uiso 1 1 calc R U . . .
H34B H -2.2221 -0.4837 -0.8650 0.019 Uiso 1 1 calc R U . . .
C35 C -2.0532(3) -0.2523(3) -0.7304(2) 0.0232(9) Uani 1 1 d . . . . .
C36 C -1.9927(3) -0.2888(4) -0.6836(2) 0.0301(10) Uani 1 1 d . . . . .
H36 H -2.0100 -0.3530 -0.6747 0.036 Uiso 1 1 calc R U . . .
C37 C -1.9081(4) -0.2313(5) -0.6507(2) 0.0406(13) Uani 1 1 d . . . . .
H37 H -1.8692 -0.2570 -0.6196 0.049 Uiso 1 1 calc R U . . .
C38 C -2.0248(3) -0.1558(4) -0.7419(2) 0.0301(10) Uani 1 1 d . . . . .
H38 H -2.0638 -0.1300 -0.7729 0.036 Uiso 1 1 calc R U . . .
C39 C -1.9398(4) -0.0966(4) -0.7083(2) 0.0423(14) Uani 1 1 d . . . . .
H39 H -1.9230 -0.0316 -0.7159 0.051 Uiso 1 1 calc R U . . .
C40 C -1.8802(4) -0.1362(5) -0.6631(2) 0.0408(14) Uani 1 1 d . . . . .
C41 C -1.7608(6) 0.0126(7) -0.6391(3) 0.106(4) Uani 1 1 d D U . . .
H41A H -1.8105 0.0535 -0.6283 0.128 Uiso 1 1 calc R U . . .
H41B H -1.7472 0.0137 -0.6872 0.128 Uiso 1 1 calc R U . . .
C58 C -0.8320(4) 0.7165(3) -0.1264(2) 0.0330(11) Uani 1 1 d . . . . .
H58A H -0.8363 0.6952 -0.1755 0.049 Uiso 1 1 calc R U . . .
H58B H -0.8779 0.7608 -0.1163 0.049 Uiso 1 1 calc R U . . .
H58C H -0.8479 0.6605 -0.1027 0.049 Uiso 1 1 calc R U . . .
C61 C -0.7692(3) 0.6134(3) 0.2244(2) 0.0246(9) Uani 1 1 d . . . . .
H61 H -0.8214 0.6322 0.2531 0.029 Uiso 1 1 calc R U . . .
C66 C -0.8701(4) 0.6095(4) 0.0352(2) 0.0382(13) Uani 1 1 d . . . . .
H66A H -0.8866 0.6740 0.0352 0.057 Uiso 1 1 calc R U . . .
H66B H -0.9177 0.5626 0.0051 0.057 Uiso 1 1 calc R U . . .
H66C H -0.8052 0.6085 0.0193 0.057 Uiso 1 1 calc R U . . .
C64 C -0.8714(3) 0.5838(4) 0.1067(2) 0.0316(11) Uani 1 1 d . . . . .
H64 H -0.8600 0.5157 0.1035 0.038 Uiso 1 1 calc R U . . .
C57 C -0.7278(4) 0.7684(3) -0.1026(2) 0.0302(10) Uani 1 1 d . . . . .
H57A H -0.6818 0.7243 -0.1159 0.036 Uiso 1 1 calc R U . . .
H57B H -0.7222 0.7824 -0.0524 0.036 Uiso 1 1 calc R U . . .
C67 C -0.7934(4) 0.7547(4) 0.1612(3) 0.0366(12) Uani 1 1 d . . . . .
H67A H -0.8536 0.7627 0.1356 0.044 Uiso 1 1 calc R U . . .
H67B H -0.7980 0.7785 0.2096 0.044 Uiso 1 1 calc R U . . .
C56 C -0.5098(4) 0.8808(4) -0.1120(3) 0.0480(15) Uani 1 1 d . . . . .
H56A H -0.5144 0.8144 -0.1025 0.072 Uiso 1 1 calc R U . . .
H56B H -0.4528 0.9207 -0.0860 0.072 Uiso 1 1 calc R U . . .
H56C H -0.5034 0.8823 -0.1606 0.072 Uiso 1 1 calc R U . . .
C65 C -0.9710(4) 0.5864(5) 0.1371(3) 0.0469(15) Uani 1 1 d . . . . .
H65A H -0.9693 0.5634 0.1814 0.070 Uiso 1 1 calc R U . . .
H65B H -1.0222 0.5447 0.1065 0.070 Uiso 1 1 calc R U . . .
H65C H -0.9842 0.6525 0.1428 0.070 Uiso 1 1 calc R U . . .
C53 C -0.7894(5) 0.8759(5) -0.2411(3) 0.0526(17) Uani 1 1 d . . . . .
H53A H -0.8428 0.8255 -0.2339 0.079 Uiso 1 1 calc R U . . .
H53B H -0.7849 0.8768 -0.2899 0.079 Uiso 1 1 calc R U . . .
H53C H -0.8017 0.9385 -0.2197 0.079 Uiso 1 1 calc R U . . .
C51 C -0.6948(4) 0.8556(4) -0.2099(3) 0.0427(14) Uani 1 1 d . . . . .
H51 H -0.6429 0.9085 -0.2187 0.051 Uiso 1 1 calc R U . . .
C54 C -0.6030(4) 0.9207(4) -0.0913(3) 0.0404(13) Uani 1 1 d . . . . .
H54 H -0.6094 0.9144 -0.0423 0.048 Uiso 1 1 calc R U . . .
C68 C -0.7064(4) 0.8146(4) 0.1352(3) 0.0494(15) Uani 1 1 d . . . . .
H68A H -0.7016 0.7913 0.0872 0.074 Uiso 1 1 calc R U . . .
H68B H -0.6469 0.8088 0.1615 0.074 Uiso 1 1 calc R U . . .
H68C H -0.7147 0.8823 0.1402 0.074 Uiso 1 1 calc R U . . .
C63 C -0.7747(5) 0.5030(4) 0.2186(3) 0.0449(14) Uani 1 1 d . . . . .
H63A H -0.8410 0.4710 0.2032 0.067 Uiso 1 1 calc R U . . .
H63B H -0.7569 0.4858 0.2631 0.067 Uiso 1 1 calc R U . . .
H63C H -0.7298 0.4822 0.1859 0.067 Uiso 1 1 calc R U . . .
C55 C -0.5950(4) 1.0284(4) -0.0979(4) 0.0539(17) Uani 1 1 d . . . . .
H55A H -0.5842 1.0378 -0.1449 0.081 Uiso 1 1 calc R U . . .
H55B H -0.5404 1.0652 -0.0677 0.081 Uiso 1 1 calc R U . . .
H55C H -0.6552 1.0507 -0.0853 0.081 Uiso 1 1 calc R U . . .
C52 C -0.6669(5) 0.7603(4) -0.2440(3) 0.0496(16) Uani 1 1 d . . . . .
H52A H -0.6053 0.7508 -0.2223 0.074 Uiso 1 1 calc R U . . .
H52B H -0.6599 0.7635 -0.2923 0.074 Uiso 1 1 calc R U . . .
H52C H -0.7178 0.7063 -0.2390 0.074 Uiso 1 1 calc R U . . .
C62 C -0.6711(4) 0.6667(5) 0.2581(3) 0.0543(17) Uani 1 1 d . . . . .
H62A H -0.6189 0.6477 0.2313 0.081 Uiso 1 1 calc R U . . .
H62B H -0.6623 0.6503 0.3040 0.081 Uiso 1 1 calc R U . . .
H62C H -0.6695 0.7363 0.2605 0.081 Uiso 1 1 calc R U . . .
C42 C -1.6695(5) 0.0496(9) -0.5938(4) 0.147(5) Uani 1 1 d D U . . .
H42 H -1.6653 0.0307 -0.5499 0.177 Uiso 1 1 calc R U . . .
C48 C -1.2169(7) 0.3786(8) -0.4743(5) 0.115(3) Uani 1 1 d D U . . .
H48A H -1.2381 0.3621 -0.4301 0.138 Uiso 1 1 calc R U . . .
H48B H -1.1692 0.3368 -0.4886 0.138 Uiso 1 1 calc R U . . .
C43 C -1.5955(6) 0.1067(11) -0.6120(7) 0.202(6) Uani 1 1 d D U . . .
H43 H -1.5995 0.1308 -0.6541 0.242 Uiso 1 1 calc R U . . .
C29 C -1.0831(9) 0.4977(8) -0.4121(6) 0.175(6) Uani 1 1 d D U . . .
H29A H -1.0981 0.4523 -0.3791 0.210 Uiso 1 1 calc R U . . .
H29B H -1.0278 0.4777 -0.4361 0.210 Uiso 1 1 calc R U . . .
C44 C -1.5048(7) 0.1333(11) -0.5659(9) 0.244(8) Uani 1 1 d D U . . .
H44A H -1.5226 0.1274 -0.5191 0.292 Uiso 1 1 calc R U . . .
H44B H -1.4625 0.0850 -0.5781 0.292 Uiso 1 1 calc R U . . .
C46 C -1.3565(6) 0.2581(9) -0.5255(7) 0.154(5) Uani 1 1 d D U . . .
H46A H -1.3684 0.2500 -0.4779 0.185 Uiso 1 1 calc R U . . .
H46B H -1.3132 0.2122 -0.5409 0.185 Uiso 1 1 calc R U . . .
C27 C -0.9589(8) 0.6132(8) -0.3276(6) 0.150(5) Uani 1 1 d D U . . .
H27A H -0.9071 0.5809 -0.3459 0.225 Uiso 1 1 calc R U . . .
H27B H -0.9727 0.5943 -0.2831 0.225 Uiso 1 1 calc R U . . .
H27C H -0.9384 0.6831 -0.3228 0.225 Uiso 1 1 calc R U . . .
C45 C -1.4485(7) 0.2268(9) -0.5652(6) 0.134(4) Uani 1 1 d D U . . .
H45A H -1.4909 0.2741 -0.5508 0.161 Uiso 1 1 calc R U . . .
H45B H -1.4359 0.2334 -0.6129 0.161 Uiso 1 1 calc R U . . .
C28 C -1.0473(8) 0.5851(9) -0.3743(8) 0.195(7) Uani 1 1 d D U . . .
H28A H -1.1009 0.6009 -0.3467 0.233 Uiso 1 1 calc R U . . .
H28B H -1.0406 0.6315 -0.4074 0.233 Uiso 1 1 calc R U . . .
C47 C -1.3019(8) 0.3540(8) -0.5241(6) 0.133(4) Uani 1 1 d D U . . .
H47A H -1.3459 0.4014 -0.5139 0.159 Uiso 1 1 calc R U . . .
H47B H -1.2796 0.3604 -0.5698 0.159 Uiso 1 1 calc R U . . .
C49 C -1.1672(9) 0.4771(9) -0.4635(7) 0.196(7) Uani 1 1 d D U . . .
H49A H -1.2143 0.5196 -0.4493 0.235 Uiso 1 1 calc R U . . .
H49B H -1.1444 0.4939 -0.5072 0.235 Uiso 1 1 calc R U . . .
C0AA C 1.4950(8) 2.0809(9) 0.7127(6) 0.050(3) Uani 0.472(12) 1 d D U P A 1
H0AA H 1.5643 2.1065 0.7126 0.075 Uiso 0.472(12) 1 calc R U P A 1
H0AB H 1.4798 2.0702 0.7588 0.075 Uiso 0.472(12) 1 calc R U P A 1
H0AC H 1.4794 2.0198 0.6821 0.075 Uiso 0.472(12) 1 calc R U P A 1
C1AA C 1.4792(9) 2.1874(11) 0.6289(7) 0.084(5) Uani 0.528(12) 1 d D U P A 2
H1AA H 1.5501 2.1991 0.6366 0.126 Uiso 0.528(12) 1 calc R U P A 2
H1AB H 1.4594 2.1389 0.5888 0.126 Uiso 0.528(12) 1 calc R U P A 2
H1AC H 1.4569 2.2475 0.6216 0.126 Uiso 0.528(12) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C0 C4 110.5(3) . . ?
N1 C0 C2 105.0(3) . . ?
C4 C0 C2 110.4(3) . . ?
N1 C0 C3 109.7(3) . . ?
C4 C0 C3 111.5(3) . . ?
C2 C0 C3 109.5(3) . . ?
V6 O1 V1 112.04(13) . 2_575 ?
C1 N1 C0 124.9(3) . . ?
O11 C1 N1 122.3(4) . . ?
O11 C1 C5 120.8(4) . . ?
N1 C1 C5 116.8(3) . . ?
O9 V1 O5 104.30(13) . 2_575 ?
O9 V1 O1 102.58(13) . 2_575 ?
O5 V1 O1 93.44(12) 2_575 2_575 ?
O9 V1 O7 97.25(13) . . ?
O5 V1 O7 92.99(12) 2_575 . ?
O1 V1 O7 156.91(11) 2_575 . ?
O9 V1 O3 95.35(13) . . ?
O5 V1 O3 160.29(11) 2_575 . ?
O1 V1 O3 83.58(11) 2_575 . ?
O7 V1 O3 82.92(11) . . ?
O9 V1 O2 171.49(10) . . ?
O5 V1 O2 83.53(8) 2_575 . ?
O1 V1 O2 79.95(8) 2_575 . ?
O7 V1 O2 78.78(8) . . ?
O3 V1 O2 76.77(7) . . ?
O9 V1 V6 134.99(11) . 2_575 ?
O5 V1 V6 86.20(9) 2_575 2_575 ?
O1 V1 V6 32.46(8) 2_575 2_575 ?
O7 V1 V6 126.26(8) . 2_575 ?
O3 V1 V6 80.86(7) . 2_575 ?
O2 V1 V6 47.678(19) . 2_575 ?
O9 V1 V2 140.12(11) . 2_575 ?
O5 V1 V2 36.49(8) 2_575 2_575 ?
O1 V1 V2 90.00(8) 2_575 2_575 ?
O7 V1 V2 82.13(8) . 2_575 ?
O3 V1 V2 123.85(8) . 2_575 ?
O2 V1 V2 47.277(17) . 2_575 ?
V6 V1 V2 66.12(2) 2_575 2_575 ?
O8 V2 O4 105.08(14) . . ?
O8 V2 O5 102.20(13) . . ?
O4 V2 O5 93.32(12) . . ?
O8 V2 O3 97.40(13) . . ?
O4 V2 O3 93.84(12) . . ?
O5 V2 O3 156.58(12) . . ?
O8 V2 O6 95.01(13) . . ?
O4 V2 O6 159.87(12) . . ?
O5 V2 O6 83.55(11) . . ?
O3 V2 O6 82.08(11) . . ?
O8 V2 O2 170.61(11) . . ?
O4 V2 O2 83.74(9) . . ?
O5 V2 O2 80.14(8) . . ?
O3 V2 O2 78.53(8) . . ?
O6 V2 O2 76.12(7) . . ?
O8 V2 V6 140.68(11) . 2_575 ?
O4 V2 V6 36.40(9) . 2_575 ?
O5 V2 V6 90.59(8) . 2_575 ?
O3 V2 V6 82.14(8) . 2_575 ?
O6 V2 V6 123.55(7) . 2_575 ?
O2 V2 V6 47.666(18) . 2_575 ?
O8 V2 V1 135.18(11) . 2_575 ?
O4 V2 V1 85.82(9) . 2_575 ?
O5 V2 V1 33.06(8) . 2_575 ?
O3 V2 V1 125.61(8) . 2_575 ?
O6 V2 V1 80.73(7) . 2_575 ?
O2 V2 V1 47.300(18) . 2_575 ?
V6 V2 V1 66.16(2) 2_575 2_575 ?
V2 O2 V2 180.0 . 2_575 ?
V2 O2 V1 94.58(2) . . ?
V2 O2 V1 85.42(2) 2_575 . ?
V2 O2 V1 85.43(2) . 2_575 ?
V2 O2 V1 94.57(2) 2_575 2_575 ?
V1 O2 V1 180.0 . 2_575 ?
V2 O2 V6 84.95(2) . 2_575 ?
V2 O2 V6 95.05(2) 2_575 2_575 ?
V1 O2 V6 84.90(2) . 2_575 ?
V1 O2 V6 95.10(2) 2_575 2_575 ?
V2 O2 V6 95.05(2) . . ?
V2 O2 V6 84.95(2) 2_575 . ?
V1 O2 V6 95.10(2) . . ?
V1 O2 V6 84.90(2) 2_575 . ?
V6 O2 V6 180.0 2_575 . ?
C30 N2 C31 124.8(3) . . ?
O7 C2 C0 112.4(3) . . ?
C4 O3 V2 119.8(2) . . ?
C4 O3 V1 118.3(2) . . ?
V2 O3 V1 109.58(12) . . ?
O6 C3 C0 111.1(3) . . ?
O22 V3 O20 104.75(13) . 2_043 ?
O22 V3 O25 102.43(13) . 2_043 ?
O20 V3 O25 93.59(12) 2_043 2_043 ?
O22 V3 O29 97.33(13) . . ?
O20 V3 O29 92.24(11) 2_043 . ?
O25 V3 O29 157.22(12) 2_043 . ?
O22 V3 O26 95.02(12) . . ?
O20 V3 O26 160.05(12) 2_043 . ?
O25 V3 O26 84.60(11) 2_043 . ?
O29 V3 O26 82.46(10) . . ?
O22 V3 O28 171.15(11) . . ?
O20 V3 O28 83.29(9) 2_043 . ?
O25 V3 O28 80.43(8) 2_043 . ?
O29 V3 O28 78.41(8) . . ?
O26 V3 O28 76.81(7) . . ?
O22 V3 V5 140.20(10) . 2_043 ?
O20 V3 V5 36.02(9) 2_043 2_043 ?
O25 V3 V5 89.77(8) 2_043 2_043 ?
O29 V3 V5 82.12(8) . 2_043 ?
O26 V3 V5 124.03(8) . 2_043 ?
O28 V3 V5 47.429(18) . 2_043 ?
O22 V3 V4 135.02(10) . 2_043 ?
O20 V3 V4 86.49(8) 2_043 2_043 ?
O25 V3 V4 32.68(8) 2_043 2_043 ?
O29 V3 V4 126.10(8) . 2_043 ?
O26 V3 V4 81.28(7) . 2_043 ?
O28 V3 V4 47.891(19) . 2_043 ?
V5 V3 V4 66.12(2) 2_043 2_043 ?
O21 V4 O25 105.95(13) . . ?
O21 V4 O24 102.40(13) . . ?
O25 V4 O24 93.07(12) . . ?
O21 V4 O27 98.01(13) . . ?
O25 V4 O27 91.95(12) . . ?
O24 V4 O27 156.73(11) . . ?
O21 V4 O29 95.71(12) . . ?
O25 V4 O29 158.21(11) . . ?
O24 V4 O29 84.43(11) . . ?
O27 V4 O29 82.53(11) . . ?
O21 V4 O28 171.34(10) . . ?
O25 V4 O28 82.06(8) . . ?
O24 V4 O28 80.06(8) . . ?
O27 V4 O28 78.15(8) . . ?
O29 V4 O28 76.18(7) . . ?
O21 V4 V3 140.67(11) . 2_043 ?
O25 V4 V3 35.21(8) . 2_043 ?
O24 V4 V3 89.17(8) . 2_043 ?
O27 V4 V3 81.96(8) . 2_043 ?
O29 V4 V3 123.00(7) . 2_043 ?
O28 V4 V3 46.997(17) . 2_043 ?
O21 V4 V5 135.58(10) . 2_043 ?
O25 V4 V5 85.82(9) . 2_043 ?
O24 V4 V5 33.32(8) . 2_043 ?
O27 V4 V5 124.77(8) . 2_043 ?
O29 V4 V5 80.23(8) . 2_043 ?
O28 V4 V5 46.840(18) . 2_043 ?
V3 V4 V5 65.39(2) 2_043 2_043 ?
V2 O4 V6 110.97(14) . 2_575 ?
O3 C4 C0 111.0(3) . . ?
O23 V5 O24 103.15(13) . 2_043 ?
O23 V5 O20 101.64(13) . . ?
O24 V5 O20 94.83(12) 2_043 . ?
O23 V5 O26 97.52(13) . . ?
O24 V5 O26 91.78(12) 2_043 . ?
O20 V5 O26 157.71(11) . . ?
O23 V5 O27 95.99(12) . . ?
O24 V5 O27 160.59(12) 2_043 . ?
O20 V5 O27 84.36(11) . . ?
O26 V5 O27 82.40(10) . . ?
O23 V5 O28 172.26(10) . . ?
O24 V5 O28 83.73(9) 2_043 . ?
O20 V5 O28 81.09(8) . . ?
O26 V5 O28 78.50(8) . . ?
O27 V5 O28 76.98(7) . . ?
O23 V5 V3 135.31(10) . 2_043 ?
O24 V5 V3 87.46(8) 2_043 2_043 ?
O20 V5 V3 33.71(8) . 2_043 ?
O26 V5 V3 125.80(8) . 2_043 ?
O27 V5 V3 81.12(7) . 2_043 ?
O28 V5 V3 47.525(19) . 2_043 ?
O23 V5 V4 138.73(10) . 2_043 ?
O24 V5 V4 36.00(8) 2_043 2_043 ?
O20 V5 V4 90.55(8) . 2_043 ?
O26 V5 V4 82.38(8) . 2_043 ?
O27 V5 V4 124.60(8) . 2_043 ?
O28 V5 V4 47.827(17) . 2_043 ?
V3 V5 V4 66.26(2) 2_043 2_043 ?
V1 O5 V2 110.45(13) 2_575 . ?
C6 C5 C8 117.9(4) . . ?
C6 C5 C1 125.3(3) . . ?
C8 C5 C1 116.8(4) . . ?
O10 V6 O1 104.13(13) . . ?
O10 V6 O4 101.49(13) . 2_575 ?
O1 V6 O4 94.41(12) . 2_575 ?
O10 V6 O6 98.99(13) . . ?
O1 V6 O6 93.51(12) . . ?
O4 V6 O6 155.50(12) 2_575 . ?
O10 V6 O7 96.92(12) . . ?
O1 V6 O7 158.91(12) . . ?
O4 V6 O7 82.57(11) 2_575 . ?
O6 V6 O7 81.73(10) . . ?
O10 V6 O2 172.85(10) . . ?
O1 V6 O2 82.73(9) . . ?
O4 V6 O2 79.71(8) 2_575 . ?
O6 V6 O2 78.34(8) . . ?
O7 V6 O2 76.19(7) . . ?
O10 V6 V1 139.22(10) . 2_575 ?
O1 V6 V1 35.51(9) . 2_575 ?
O4 V6 V1 90.34(8) 2_575 2_575 ?
O6 V6 V1 82.80(8) . 2_575 ?
O7 V6 V1 123.43(8) . 2_575 ?
O2 V6 V1 47.421(18) . 2_575 ?
O10 V6 V2 134.11(10) . 2_575 ?
O1 V6 V2 85.70(8) . 2_575 ?
O4 V6 V2 32.63(8) 2_575 2_575 ?
O6 V6 V2 125.45(8) . 2_575 ?
O7 V6 V2 80.55(7) . 2_575 ?
O2 V6 V2 47.383(19) . 2_575 ?
V1 V6 V2 65.78(2) 2_575 2_575 ?
C3 O6 V6 119.9(2) . . ?
C3 O6 V2 118.3(2) . . ?
V6 O6 V2 109.81(12) . . ?
C5 C6 C7 122.0(4) . . ?
C2 O7 V1 118.3(2) . . ?
C2 O7 V6 118.8(2) . . ?
V1 O7 V6 109.44(12) . . ?
C10 C7 C6 118.5(4) . . ?
C9 C8 C5 120.9(4) . . ?
C8 C9 C10 120.2(4) . . ?
O12 C10 C7 124.2(4) . . ?
O12 C10 C9 115.4(4) . . ?
C7 C10 C9 120.4(4) . . ?
O12 C11 C12 104.2(4) . . ?
C10 O12 C11 119.6(4) . . ?
C11 C12 C13 114.0(5) . . ?
C14 C13 C12 110.4(5) . . ?
C13 C14 C15 112.8(5) . . ?
C16 C15 C14 113.6(5) . . ?
C17 C16 C15 113.2(5) . . ?
C16 C17 C18 113.4(5) . . ?
C19 C18 C17 113.0(5) . . ?
C18 C19 C20 114.7(5) . . ?
V3 O20 V5 110.27(14) 2_043 . ?
C19 C20 C21 113.8(5) . . ?
C1AA C21 C20 115.3(8) . . ?
C0AA C21 C20 120.8(7) . . ?
V5 O24 V4 110.68(13) 2_043 . ?
V4 O25 V3 112.11(14) . 2_043 ?
C67 N4 C64 111.5(3) . . ?
C67 N4 C61 110.9(3) . . ?
C64 N4 C61 114.1(3) . . ?
C34 O26 V5 119.2(2) . . ?
C34 O26 V3 119.0(2) . . ?
V5 O26 V3 109.16(12) . . ?
C33 O27 V4 118.6(2) . . ?
C33 O27 V5 118.7(2) . . ?
V4 O27 V5 109.64(12) . . ?
V5 O28 V5 180.0 . 2_043 ?
V5 O28 V3 94.95(3) . . ?
V5 O28 V3 85.05(3) 2_043 . ?
V5 O28 V3 85.05(2) . 2_043 ?
V5 O28 V3 94.95(2) 2_043 2_043 ?
V3 O28 V3 180.00(3) . 2_043 ?
V5 O28 V4 94.67(2) . . ?
V5 O28 V4 85.33(2) 2_043 . ?
V3 O28 V4 94.89(2) . . ?
V3 O28 V4 85.11(2) 2_043 . ?
V5 O28 V4 85.33(2) . 2_043 ?
V5 O28 V4 94.67(2) 2_043 2_043 ?
V3 O28 V4 85.11(2) . 2_043 ?
V3 O28 V4 94.89(2) 2_043 2_043 ?
V4 O28 V4 180.0 . 2_043 ?
C32 O29 V3 119.5(2) . . ?
C32 O29 V4 118.1(2) . . ?
V3 O29 V4 110.03(12) . . ?
C57 N3 C51 116.6(4) . . ?
C57 N3 C54 109.2(4) . . ?
C51 N3 C54 114.0(4) . . ?
O30 C30 N2 122.5(4) . . ?
O30 C30 C35 121.6(4) . . ?
N2 C30 C35 116.0(4) . . ?
N2 C31 C33 104.7(3) . . ?
N2 C31 C34 109.2(3) . . ?
C33 C31 C34 110.0(3) . . ?
N2 C31 C32 111.3(3) . . ?
C33 C31 C32 109.8(3) . . ?
C34 C31 C32 111.5(3) . . ?
C40 O31 C41 119.7(5) . . ?
O29 C32 C31 110.8(3) . . ?
O27 C33 C31 112.0(3) . . ?
O26 C34 C31 111.5(3) . . ?
C38 C35 C36 117.5(4) . . ?
C38 C35 C30 124.3(4) . . ?
C36 C35 C30 118.2(4) . . ?
C37 C36 C35 121.1(5) . . ?
C36 C37 C40 120.9(5) . . ?
C35 C38 C39 121.9(5) . . ?
C40 C39 C38 118.9(5) . . ?
O31 C40 C37 116.6(5) . . ?
O31 C40 C39 123.7(6) . . ?
C37 C40 C39 119.6(5) . . ?
O31 C41 C42 107.7(8) . . ?
C62 C61 C63 111.3(5) . . ?
C62 C61 N4 108.3(4) . . ?
C63 C61 N4 111.9(3) . . ?
C66 C64 C65 113.2(4) . . ?
C66 C64 N4 110.5(4) . . ?
C65 C64 N4 112.9(4) . . ?
C58 C57 N3 114.2(4) . . ?
C68 C67 N4 111.7(4) . . ?
C53 C51 C52 112.7(5) . . ?
C53 C51 N3 109.8(4) . . ?
C52 C51 N3 114.3(4) . . ?
C55 C54 C56 111.7(4) . . ?
C55 C54 N3 109.7(4) . . ?
C56 C54 N3 113.3(4) . . ?
C43 C42 C41 123.1(9) . . ?
C49 C48 C47 117.5(9) . . ?
C42 C43 C44 119.3(11) . . ?
C28 C29 C49 126.1(9) . . ?
C45 C44 C43 117.9(12) . . ?
C47 C46 C45 121.6(10) . . ?
C44 C45 C46 122.5(11) . . ?
C29 C28 C27 129.1(10) . . ?
C46 C47 C48 114.7(11) . . ?
C48 C49 C29 115.0(11) . . ?
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
C0 N1 1.468(5) . ?
C0 C4 1.528(5) . ?
C0 C2 1.531(5) . ?
C0 C3 1.543(5) . ?
O1 V6 1.750(3) . ?
O1 V1 1.894(3) 2_575 ?
N1 C1 1.354(5) . ?
C1 O11 1.231(5) . ?
C1 C5 1.491(5) . ?
V1 O9 1.600(3) . ?
V1 O5 1.764(3) 2_575 ?
V1 O1 1.894(3) 2_575 ?
V1 O7 1.963(3) . ?
V1 O3 2.052(3) . ?
V1 O2 2.2342(7) . ?
V1 V6 3.0222(10) 2_575 ?
V1 V2 3.0304(10) 2_575 ?
V2 O8 1.601(3) . ?
V2 O4 1.746(3) . ?
V2 O5 1.923(3) . ?
V2 O3 1.965(3) . ?
V2 O6 2.079(3) . ?
V2 O2 2.2333(7) . ?
V2 V6 3.0230(9) 2_575 ?
V2 V1 3.0304(10) 2_575 ?
O2 V2 2.2333(7) 2_575 ?
O2 V1 2.2342(7) 2_575 ?
O2 V6 2.2434(7) 2_575 ?
O2 V6 2.2434(7) . ?
N2 C30 1.369(5) . ?
N2 C31 1.460(5) . ?
C2 O7 1.425(4) . ?
O3 C4 1.436(4) . ?
C3 O6 1.438(4) . ?
V3 O22 1.596(3) . ?
V3 O20 1.777(3) 2_043 ?
V3 O25 1.885(3) 2_043 ?
V3 O29 1.976(3) . ?
V3 O26 2.049(3) . ?
V3 O28 2.2233(7) . ?
V3 V5 3.0032(10) 2_043 ?
V3 V4 3.0292(10) 2_043 ?
V4 O21 1.596(3) . ?
V4 O25 1.765(3) . ?
V4 O24 1.906(3) . ?
V4 O27 1.962(3) . ?
V4 O29 2.051(3) . ?
V4 O28 2.2554(7) . ?
V4 V3 3.0291(10) 2_043 ?
V4 V5 3.0332(10) 2_043 ?
O4 V6 1.921(3) 2_575 ?
V5 O23 1.599(3) . ?
V5 O24 1.781(3) 2_043 ?
V5 O20 1.883(3) . ?
V5 O26 1.969(3) . ?
V5 O27 2.063(3) . ?
V5 O28 2.2199(7) . ?
V5 V3 3.0031(10) 2_043 ?
V5 V4 3.0332(10) 2_043 ?
O5 V1 1.764(3) 2_575 ?
C5 C6 1.386(5) . ?
C5 C8 1.399(6) . ?
V6 O10 1.595(3) . ?
V6 O4 1.921(3) 2_575 ?
V6 O6 1.955(3) . ?
V6 O7 2.083(3) . ?
V6 V1 3.0222(10) 2_575 ?
V6 V2 3.0231(9) 2_575 ?
C6 C7 1.392(5) . ?
C7 C10 1.386(6) . ?
C8 C9 1.369(6) . ?
C9 C10 1.389(6) . ?
C10 O12 1.372(5) . ?
C11 O12 1.429(6) . ?
C11 C12 1.527(7) . ?
C12 C13 1.535(7) . ?
C13 C14 1.528(7) . ?
C14 C15 1.529(7) . ?
C15 C16 1.525(7) . ?
C16 C17 1.520(7) . ?
C17 C18 1.536(7) . ?
C18 C19 1.503(7) . ?
C19 C20 1.529(7) . ?
O20 V3 1.777(3) 2_043 ?
C20 C21 1.529(7) . ?
C21 C1AA 1.450(13) . ?
C21 C0AA 1.481(12) . ?
O24 V5 1.781(3) 2_043 ?
O25 V3 1.885(3) 2_043 ?
N4 C67 1.513(6) . ?
N4 C64 1.534(6) . ?
N4 C61 1.535(5) . ?
O26 C34 1.436(4) . ?
O27 C33 1.433(4) . ?
O28 V5 2.2199(7) 2_043 ?
O28 V3 2.2233(7) 2_043 ?
O28 V4 2.2554(7) 2_043 ?
O29 C32 1.437(4) . ?
O30 C30 1.222(5) . ?
N3 C57 1.514(6) . ?
N3 C51 1.520(6) . ?
N3 C54 1.530(6) . ?
C30 C35 1.489(6) . ?
C31 C33 1.532(5) . ?
C31 C34 1.533(5) . ?
C31 C32 1.540(5) . ?
O31 C40 1.367(6) . ?
O31 C41 1.413(10) . ?
C35 C38 1.388(7) . ?
C35 C36 1.397(6) . ?
C36 C37 1.374(7) . ?
C37 C40 1.375(8) . ?
C38 C39 1.393(6) . ?
C39 C40 1.393(8) . ?
C41 C42 1.473(8) . ?
C58 C57 1.514(7) . ?
C61 C62 1.500(7) . ?
C61 C63 1.516(7) . ?
C66 C64 1.486(7) . ?
C64 C65 1.522(6) . ?
C67 C68 1.496(8) . ?
C56 C54 1.526(6) . ?
C53 C51 1.486(7) . ?
C51 C52 1.519(7) . ?
C54 C55 1.508(7) . ?
C42 C43 1.282(10) . ?
C48 C49 1.414(11) . ?
C48 C47 1.444(9) . ?
C43 C44 1.462(10) . ?
C29 C28 1.343(9) . ?
C29 C49 1.453(9) . ?
C44 C45 1.403(11) . ?
C46 C47 1.419(10) . ?
C46 C45 1.420(10) . ?
C27 C28 1.444(9) . ?
