#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:13:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000485.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_7000485
loop_
_publ_author_name
'Lin, Jing-Xiang'
'Lü, Jian'
'Cao, Rong'
'Chen, Jiu-Tong'
'Su, Cheng-Yong'
_publ_section_title
;
 Supramolecular assembly from decavanadate anion and
 decamethylcucurbit[5]uril
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1101
_journal_page_last               1103
_journal_paper_doi               10.1039/b817537n
_journal_year                    2009
_chemical_formula_sum            'C80 H102 K4 N40 O60 V10'
_chemical_formula_weight         3265
_chemical_name_common            triclinic
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.959(5)
_cell_angle_beta                 90.6480(10)
_cell_angle_gamma                98.611(3)
_cell_formula_units_Z            1
_cell_length_a                   13.071(4)
_cell_length_b                   15.175(5)
_cell_length_c                   17.812(6)
_cell_measurement_reflns_used    8230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      0.601
_cell_volume                     3182.1(18)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker mercury'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24335
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.528
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         13835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1347P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                8230
_reflns_number_total             14561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817537n.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3182.0(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000485
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7484(5) -0.2228(4) 0.3528(4) 0.0375(14) Uani 1 1 d . . .
H1A H 0.8119 -0.2496 0.3386 0.045 Uiso 1 1 calc R . .
H1B H 0.7109 -0.2546 0.3843 0.045 Uiso 1 1 calc R . .
C2 C 0.5277(4) -0.1149(5) 0.3940(4) 0.0342(13) Uani 1 1 d . . .
H2A H 0.4684 -0.0813 0.4027 0.041 Uiso 1 1 calc R . .
H2B H 0.5165 -0.1602 0.4202 0.041 Uiso 1 1 calc R . .
C3 C 0.8680(4) -0.0651(5) 0.4020(3) 0.0308(12) Uani 1 1 d . . .
C4 C 0.7122(4) -0.0605(4) 0.4682(3) 0.0309(12) Uani 1 1 d . . .
C5 C 0.7813(4) 0.0443(4) 0.5052(3) 0.0272(12) Uani 1 1 d . . .
C6 C 0.6877(5) -0.1059(5) 0.5306(4) 0.0439(16) Uani 1 1 d . . .
H6A H 0.7510 -0.1164 0.5511 0.066 Uiso 1 1 calc R . .
H6B H 0.6417 -0.1673 0.5040 0.066 Uiso 1 1 calc R . .
H6C H 0.6552 -0.0623 0.5756 0.066 Uiso 1 1 calc R . .
C7 C 0.8078(5) 0.0875(5) 0.5987(3) 0.0389(14) Uani 1 1 d . . .
H7A H 0.8486 0.0473 0.6117 0.058 Uiso 1 1 calc R . .
H7B H 0.7449 0.0899 0.6262 0.058 Uiso 1 1 calc R . .
H7C H 0.8466 0.1525 0.6166 0.058 Uiso 1 1 calc R . .
C8 C 0.6250(4) 0.0503(4) 0.4422(3) 0.0302(12) Uani 1 1 d . . .
C9 C 0.7459(4) 0.2053(4) 0.5022(3) 0.0301(12) Uani 1 1 d . . .
H9A H 0.7814 0.2375 0.5570 0.036 Uiso 1 1 calc R . .
H9B H 0.6823 0.2316 0.5039 0.036 Uiso 1 1 calc R . .
C10 C 0.9676(4) 0.1009(5) 0.4736(4) 0.0333(13) Uani 1 1 d . . .
H10A H 0.9768 0.1442 0.5318 0.040 Uiso 1 1 calc R . .
H10B H 1.0267 0.0671 0.4605 0.040 Uiso 1 1 calc R . .
C11 C 0.9250(4) 0.2491(4) 0.4518(3) 0.0246(11) Uani 1 1 d . . .
C12 C 0.9480(4) 0.2808(4) 0.3782(3) 0.0253(11) Uani 1 1 d . . .
C13 C 0.9705(5) 0.3240(5) 0.5356(4) 0.0449(16) Uani 1 1 d . . .
H13A H 0.9401 0.3820 0.5497 0.067 Uiso 1 1 calc R . .
H13B H 1.0442 0.3400 0.5347 0.067 Uiso 1 1 calc R . .
H13C H 0.9560 0.2977 0.5759 0.067 Uiso 1 1 calc R . .
C14 C 1.0134(4) 0.3806(4) 0.4018(4) 0.0358(13) Uani 1 1 d . . .
H14A H 1.0813 0.3811 0.4231 0.054 Uiso 1 1 calc R . .
H14B H 0.9812 0.4292 0.4431 0.054 Uiso 1 1 calc R . .
H14C H 1.0191 0.3949 0.3540 0.054 Uiso 1 1 calc R . .
C15 C 1.0132(4) 0.1361(4) 0.3544(3) 0.0278(12) Uani 1 1 d . . .
C16 C 0.7690(4) 0.2478(4) 0.3856(3) 0.0242(11) Uani 1 1 d . . .
C17 C 0.8209(4) 0.3107(4) 0.2824(3) 0.0266(11) Uani 1 1 d . . .
H17A H 0.7566 0.3368 0.2933 0.032 Uiso 1 1 calc R . .
H17B H 0.8755 0.3637 0.2864 0.032 Uiso 1 1 calc R . .
C18 C 1.0382(4) 0.1955(4) 0.2458(3) 0.0296(12) Uani 1 1 d . . .
H18A H 1.0692 0.2605 0.2517 0.035 Uiso 1 1 calc R . .
H18B H 1.0926 0.1558 0.2334 0.035 Uiso 1 1 calc R . .
C19 C 0.8951(4) 0.2066(4) 0.1473(3) 0.0257(11) Uani 1 1 d . . .
C20 C 0.8373(4) 0.1236(4) 0.0656(3) 0.0261(11) Uani 1 1 d . . .
C21 C 0.7143(4) 0.1847(4) 0.1623(3) 0.0258(11) Uani 1 1 d . . .
C22 C 0.9498(4) 0.0564(4) 0.1235(3) 0.0281(12) Uani 1 1 d . . .
C23 C 0.9595(5) 0.2911(5) 0.1381(4) 0.0399(14) Uani 1 1 d . . .
H23A H 1.0143 0.2686 0.1035 0.060 Uiso 1 1 calc R . .
H23B H 0.9889 0.3388 0.1914 0.060 Uiso 1 1 calc R . .
H23C H 0.9168 0.3202 0.1136 0.060 Uiso 1 1 calc R . .
C24 C 0.8474(5) 0.1432(5) -0.0107(4) 0.0378(14) Uani 1 1 d . . .
H24A H 0.8169 0.1995 -0.0037 0.057 Uiso 1 1 calc R . .
H24B H 0.8122 0.0874 -0.0574 0.057 Uiso 1 1 calc R . .
H24C H 0.9194 0.1551 -0.0197 0.057 Uiso 1 1 calc R . .
C25 C 0.6417(4) 0.0528(4) 0.0308(3) 0.0303(12) Uani 1 1 d . . .
H25A H 0.6547 0.0468 -0.0244 0.036 Uiso 1 1 calc R . .
H25B H 0.5810 0.0841 0.0463 0.036 Uiso 1 1 calc R . .
C26 C 0.8583(4) -0.0587(4) -0.0073(3) 0.0309(12) Uani 1 1 d . . .
H26A H 0.9188 -0.0903 -0.0128 0.037 Uiso 1 1 calc R . .
H26B H 0.8452 -0.0520 -0.0583 0.037 Uiso 1 1 calc R . .
C27 C 0.5492(4) -0.0647(4) 0.0798(3) 0.0301(12) Uani 1 1 d . . .
C28 C 0.7835(4) -0.1941(4) 0.0279(3) 0.0315(12) Uani 1 1 d . . .
C29 C 0.6616(4) -0.1292(4) -0.0241(3) 0.0293(12) Uani 1 1 d . . .
C30 C 0.6030(4) -0.2137(4) -0.0026(3) 0.0307(12) Uani 1 1 d . . .
C31 C 0.5363(6) -0.2973(5) -0.0742(4) 0.0500(17) Uani 1 1 d . . .
H31A H 0.4809 -0.2731 -0.0916 0.075 Uiso 1 1 calc R . .
H31B H 0.5078 -0.3474 -0.0567 0.075 Uiso 1 1 calc R . .
H31C H 0.5782 -0.3241 -0.1192 0.075 Uiso 1 1 calc R . .
C32 C 0.6489(5) -0.1444(5) -0.1147(3) 0.0423(15) Uani 1 1 d . . .
H32A H 0.6785 -0.2004 -0.1486 0.063 Uiso 1 1 calc R . .
H32B H 0.6839 -0.0875 -0.1204 0.063 Uiso 1 1 calc R . .
H32C H 0.5765 -0.1550 -0.1316 0.063 Uiso 1 1 calc R . .
C33 C 0.4597(4) -0.2053(4) 0.0984(4) 0.0348(13) Uani 1 1 d . . .
H33A H 0.4298 -0.2698 0.0575 0.042 Uiso 1 1 calc R . .
H33B H 0.4053 -0.1657 0.1121 0.042 Uiso 1 1 calc R . .
C34 C 0.6766(5) -0.3216(4) 0.0585(4) 0.0395(14) Uani 1 1 d . . .
H34A H 0.6223 -0.3747 0.0247 0.047 Uiso 1 1 calc R . .
H34B H 0.7409 -0.3475 0.0532 0.047 Uiso 1 1 calc R . .
C35 C 0.4819(4) -0.1474(4) 0.2495(4) 0.0317(12) Uani 1 1 d . . .
C36 C 0.7292(5) -0.2632(5) 0.2047(4) 0.0400(14) Uani 1 1 d . . .
C37 C 0.5495(5) -0.2928(4) 0.1722(4) 0.0370(14) Uani 1 1 d . . .
C38 C 0.5734(5) -0.2620(4) 0.2680(4) 0.0367(14) Uani 1 1 d . . .
C39 C 0.4836(6) -0.3921(5) 0.1267(5) 0.057(2) Uani 1 1 d . . .
H39A H 0.4165 -0.3924 0.1481 0.086 Uiso 1 1 calc R . .
H39B H 0.5165 -0.4409 0.1339 0.086 Uiso 1 1 calc R . .
H39C H 0.4758 -0.4062 0.0691 0.086 Uiso 1 1 calc R . .
C40 C 0.5242(6) -0.3363(5) 0.3004(5) 0.059(2) Uani 1 1 d . . .
H40A H 0.4500 -0.3452 0.2925 0.088 Uiso 1 1 calc R . .
H40B H 0.5448 -0.3128 0.3581 0.088 Uiso 1 1 calc R . .
H40C H 0.5471 -0.3977 0.2710 0.088 Uiso 1 1 calc R . .
N1 N 0.9992(3) 0.2024(3) 0.3234(3) 0.0276(10) Uani 1 1 d . . .
N2 N 0.8444(3) 0.2776(3) 0.3455(3) 0.0254(9) Uani 1 1 d . . .
N3 N 0.9681(3) 0.1597(3) 0.4269(3) 0.0295(10) Uani 1 1 d . . .
N4 N 0.8108(3) 0.2294(3) 0.4457(3) 0.0281(10) Uani 1 1 d . . .
N5 N 0.8734(3) 0.0281(4) 0.4592(3) 0.0294(10) Uani 1 1 d . . .
N6 N 0.7191(3) 0.1025(4) 0.4823(3) 0.0303(10) Uani 1 1 d . . .
N7 N 0.7748(4) -0.1179(4) 0.4043(3) 0.0322(11) Uani 1 1 d . . .
N8 N 0.6193(3) -0.0435(3) 0.4346(3) 0.0314(11) Uani 1 1 d . . .
N9 N 0.6855(4) -0.2450(4) 0.2775(3) 0.0390(12) Uani 1 1 d . . .
N10 N 0.5309(4) -0.1708(4) 0.3063(3) 0.0359(11) Uani 1 1 d . . .
N11 N 0.6521(4) -0.2882(4) 0.1432(3) 0.0380(12) Uani 1 1 d . . .
N12 N 0.4964(4) -0.2143(4) 0.1723(3) 0.0359(11) Uani 1 1 d . . .
N13 N 0.6877(4) -0.2460(4) 0.0265(3) 0.0361(11) Uani 1 1 d . . .
N14 N 0.5402(4) -0.1621(4) 0.0631(3) 0.0337(11) Uani 1 1 d . . .
N15 N 0.7695(3) -0.1220(4) 0.0032(3) 0.0315(11) Uani 1 1 d . . .
N16 N 0.6178(4) -0.0445(3) 0.0287(3) 0.0306(10) Uani 1 1 d . . .
N17 N 0.8819(4) 0.0377(3) 0.0589(3) 0.0289(10) Uani 1 1 d . . .
N18 N 0.7284(3) 0.1151(3) 0.0856(3) 0.0292(10) Uani 1 1 d . . .
N19 N 0.8107(3) 0.2358(3) 0.1991(3) 0.0286(10) Uani 1 1 d . . .
N20 N 0.9601(3) 0.1540(3) 0.1771(3) 0.0278(10) Uani 1 1 d . . .
O1 O 0.5565(3) 0.0826(3) 0.4191(3) 0.0387(10) Uani 1 1 d . . .
O2 O 0.6741(3) 0.2393(3) 0.3688(2) 0.0290(8) Uani 1 1 d . . .
O3 O 0.6314(3) 0.1988(3) 0.1910(2) 0.0361(9) Uani 1 1 d . . .
O4 O 0.4329(3) -0.0813(3) 0.2649(3) 0.0420(10) Uani 1 1 d . . .
O5 O 0.5020(3) -0.0075(3) 0.1296(2) 0.0369(9) Uani 1 1 d . . .
O6 O 0.9366(3) -0.0982(3) 0.3581(3) 0.0403(10) Uani 1 1 d . . .
O7 O 1.0580(3) 0.0656(3) 0.3217(3) 0.0377(10) Uani 1 1 d . . .
O8 O 0.9996(3) -0.0018(3) 0.1317(2) 0.0356(9) Uani 1 1 d . . .
O9 O 0.8674(3) -0.2107(3) 0.0455(3) 0.0434(11) Uani 1 1 d . . .
O10 O 0.8235(3) -0.2617(4) 0.1951(3) 0.0521(12) Uani 1 1 d . . .
O11 O 0.5791(3) 0.4197(3) 0.2570(2) 0.0358(9) Uani 1 1 d . . .
O12 O 0.4325(3) 0.3073(3) 0.3018(2) 0.0247(8) Uani 1 1 d . . .
O13 O 0.6000(3) 0.4045(3) 0.4100(2) 0.0230(8) Uani 1 1 d . . .
O14 O 0.2774(3) 0.1859(3) 0.3190(2) 0.0352(9) Uani 1 1 d . . .
O15 O 0.4427(3) 0.2850(3) 0.4396(2) 0.0257(8) Uani 1 1 d . . .
O16 O 0.6082(3) 0.3743(3) 0.5516(2) 0.0280(8) Uani 1 1 d . . .
O17 O 0.7880(3) 0.4578(3) 0.6604(3) 0.0449(11) Uani 1 1 d . . .
O18 O 0.5992(3) 0.5198(3) 0.6934(2) 0.0294(8) Uani 1 1 d . . .
O19 O 0.2474(3) 0.3668(3) 0.3331(2) 0.0311(9) Uani 1 1 d . . .
O20 O 0.4184(2) 0.4565(2) 0.4460(2) 0.0215(7) Uani 1 1 d . . .
O21 O 0.2594(3) 0.3381(3) 0.4691(2) 0.0306(8) Uani 1 1 d . . .
O22 O 0.4232(3) 0.4375(3) 0.5865(2) 0.0227(7) Uani 1 1 d . . .
O23 O 0.2224(3) 0.4749(3) 0.6122(3) 0.0366(10) Uani 1 1 d . . .
O24 O 0.2353(3) 0.5154(3) 0.4777(2) 0.0293(8) Uani 1 1 d . . .
K2 K 0.49853(10) 0.12661(10) 0.28808(8) 0.0357(3) Uani 1 1 d . . .
V1 V 0.70981(7) 0.49860(7) 0.61723(6) 0.0289(2) Uani 1 1 d . . .
V2 V 0.51068(6) 0.39540(6) 0.50118(5) 0.0207(2) Uani 1 1 d . . .
V3 V 0.29737(7) 0.45990(7) 0.53856(6) 0.0247(2) Uani 1 1 d . . .
V4 V 0.32774(7) 0.29929(7) 0.36633(6) 0.0260(2) Uani 1 1 d . . .
V5 V 0.50365(7) 0.43272(6) 0.32979(5) 0.0237(2) Uani 1 1 d . . .
K1 K 0.99839(16) -0.12341(13) 0.20468(11) 0.0666(5) Uani 1 1 d . . .
O1W O 0.2350(5) -0.0353(4) 0.2193(4) 0.0763(17) Uani 1 1 d . . .
O2W O 0.2332(9) 0.3630(11) 0.1629(6) 0.098(5) Uani 0.50 1 d P . .
O3W O 0.1226(11) 0.4518(10) 0.7417(7) 0.098(5) Uani 0.50 1 d P . .
O4W O 0.7610(12) -0.0113(11) 0.2414(9) 0.106(5) Uani 0.50 1 d P . .
O5W O 0.7129(14) 0.4738(18) 0.1546(12) 0.185(11) Uani 0.50 1 d P . .
O6W O 0.748(2) 0.395(2) -0.0120(14) 0.104(11) Uani 0.25 1 d P . .
O7W O -0.0244(14) 0.2863(13) 0.7348(17) 0.177(10) Uani 0.50 1 d P . .
O8W O 1.151(2) -0.235(2) 0.1750(17) 0.100(9) Uani 0.25 1 d P . .
O9W O 0.978(2) -0.353(2) 0.046(2) 0.132(15) Uani 0.25 1 d P . .
H13O H 0.616(4) 0.369(4) 0.391(3) 0.001(15) Uiso 1 1 d . . .
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'
K K 0.2009 0.2494 '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
N9 C1 N7 113.0(5) . . ?
N8 C2 N10 115.3(5) . . ?
O6 C3 N5 126.1(6) . . ?
O6 C3 N7 125.2(6) . . ?
N5 C3 N7 108.6(5) . . ?
N8 C4 N7 113.0(5) . . ?
N8 C4 C6 112.0(5) . . ?
N7 C4 C6 111.4(5) . . ?
N8 C4 C5 102.5(4) . . ?
N7 C4 C5 102.5(4) . . ?
C6 C4 C5 115.0(5) . . ?
N6 C5 N5 112.2(4) . . ?
N6 C5 C7 111.6(5) . . ?
N5 C5 C7 112.3(4) . . ?
N6 C5 C4 103.0(4) . . ?
N5 C5 C4 102.5(4) . . ?
C7 C5 C4 114.7(4) . . ?
O1 C8 N8 125.7(6) . . ?
O1 C8 N6 126.0(5) . . ?
N8 C8 N6 108.3(5) . . ?
N6 C9 N4 115.0(4) . . ?
N3 C10 N5 115.3(4) . . ?
N3 C11 N4 111.6(4) . . ?
N3 C11 C13 112.2(5) . . ?
N4 C11 C13 112.5(4) . . ?
N3 C11 C12 102.8(4) . . ?
N4 C11 C12 102.1(4) . . ?
C13 C11 C12 114.9(5) . . ?
N2 C12 N1 113.0(4) . . ?
N2 C12 C14 110.9(4) . . ?
N1 C12 C14 112.0(4) . . ?
N2 C12 C11 102.6(4) . . ?
N1 C12 C11 102.1(4) . . ?
C14 C12 C11 115.7(4) . . ?
O7 C15 N3 125.5(5) . . ?
O7 C15 N1 125.7(5) . . ?
N3 C15 N1 108.8(5) . . ?
O2 C16 N4 125.2(5) . . ?
O2 C16 N2 124.4(5) . . ?
N4 C16 N2 110.4(4) . . ?
N19 C17 N2 114.5(4) . . ?
N20 C18 N1 114.1(4) . . ?
N19 C19 N20 111.6(4) . . ?
N19 C19 C23 112.3(5) . . ?
N20 C19 C23 111.0(4) . . ?
N19 C19 C20 102.7(4) . . ?
N20 C19 C20 102.9(4) . . ?
C23 C19 C20 115.8(4) . . ?
N17 C20 N18 111.6(4) . . ?
N17 C20 C24 112.4(4) . . ?
N18 C20 C24 110.6(4) . . ?
N17 C20 C19 102.9(4) . . ?
N18 C20 C19 103.0(4) . . ?
C24 C20 C19 115.8(5) . . ?
O3 C21 N19 126.5(5) . . ?
O3 C21 N18 125.8(5) . . ?
N19 C21 N18 107.6(4) . . ?
O8 C22 N17 125.9(5) . . ?
O8 C22 N20 124.6(5) . . ?
N17 C22 N20 109.4(4) . . ?
N18 C25 N16 115.5(4) . . ?
N17 C26 N15 114.8(4) . . ?
O5 C27 N14 125.3(5) . . ?
O5 C27 N16 126.3(5) . . ?
N14 C27 N16 108.3(5) . . ?
O9 C28 N15 125.8(5) . . ?
O9 C28 N13 126.4(5) . . ?
N15 C28 N13 107.8(5) . . ?
N16 C29 N15 111.5(4) . . ?
N16 C29 C32 110.6(5) . . ?
N15 C29 C32 112.2(5) . . ?
N16 C29 C30 102.9(4) . . ?
N15 C29 C30 102.9(4) . . ?
C32 C29 C30 116.2(5) . . ?
N13 C30 N14 112.8(5) . . ?
N13 C30 C31 112.0(5) . . ?
N14 C30 C31 111.5(5) . . ?
N13 C30 C29 102.2(4) . . ?
N14 C30 C29 102.7(4) . . ?
C31 C30 C29 115.1(5) . . ?
N14 C33 N12 113.4(5) . . ?
N11 C34 N13 114.4(5) . . ?
O4 C35 N12 126.1(5) . . ?
O4 C35 N10 126.3(5) . . ?
N12 C35 N10 107.6(5) . . ?
O10 C36 N9 125.3(6) . . ?
O10 C36 N11 125.6(6) . . ?
N9 C36 N11 109.1(5) . . ?
N11 C37 N12 113.1(5) . . ?
N11 C37 C39 112.0(5) . . ?
N12 C37 C39 111.6(5) . . ?
N11 C37 C38 102.7(5) . . ?
N12 C37 C38 101.8(5) . . ?
C39 C37 C38 114.9(5) . . ?
N9 C38 N10 112.2(5) . . ?
N9 C38 C40 112.7(5) . . ?
N10 C38 C40 110.2(5) . . ?
N9 C38 C37 102.9(5) . . ?
N10 C38 C37 103.1(4) . . ?
C40 C38 C37 115.2(6) . . ?
C15 N1 C18 121.4(4) . . ?
C15 N1 C12 113.1(4) . . ?
C18 N1 C12 125.4(4) . . ?
C16 N2 C17 121.9(4) . . ?
C16 N2 C12 112.5(4) . . ?
C17 N2 C12 125.4(4) . . ?
C15 N3 C10 121.8(5) . . ?
C15 N3 C11 113.1(4) . . ?
C10 N3 C11 125.1(4) . . ?
C16 N4 C9 120.6(4) . . ?
C16 N4 C11 112.3(4) . . ?
C9 N4 C11 126.6(4) . . ?
C3 N5 C5 113.5(5) . . ?
C3 N5 C10 120.8(4) . . ?
C5 N5 C10 125.6(5) . . ?
C8 N6 C9 121.1(4) . . ?
C8 N6 C5 112.8(5) . . ?
C9 N6 C5 126.1(5) . . ?
C3 N7 C1 121.5(5) . . ?
C3 N7 C4 112.9(5) . . ?
C1 N7 C4 125.3(5) . . ?
C8 N8 C2 119.9(5) . . ?
C8 N8 C4 113.4(5) . . ?
C2 N8 C4 126.7(5) . . ?
C36 N9 C38 112.7(5) . . ?
C36 N9 C1 121.2(5) . . ?
C38 N9 C1 125.7(5) . . ?
C35 N10 C2 121.1(5) . . ?
C35 N10 C38 112.9(5) . . ?
C2 N10 C38 125.5(5) . . ?
C36 N11 C34 120.1(5) . . ?
C36 N11 C37 112.6(5) . . ?
C34 N11 C37 126.4(5) . . ?
C35 N12 C33 121.0(5) . . ?
C35 N12 C37 114.3(5) . . ?
C33 N12 C37 124.7(5) . . ?
C28 N13 C30 114.0(5) . . ?
C28 N13 C34 120.5(5) . . ?
C30 N13 C34 125.3(5) . . ?
C27 N14 C33 119.0(5) . . ?
C27 N14 C30 113.0(5) . . ?
C33 N14 C30 126.9(5) . . ?
C28 N15 C26 120.7(5) . . ?
C28 N15 C29 112.7(5) . . ?
C26 N15 C29 125.7(4) . . ?
C27 N16 C25 121.2(5) . . ?
C27 N16 C29 113.0(4) . . ?
C25 N16 C29 125.9(4) . . ?
C22 N17 C26 120.9(4) . . ?
C22 N17 C20 113.0(4) . . ?
C26 N17 C20 126.1(4) . . ?
C21 N18 C25 120.9(4) . . ?
C21 N18 C20 112.5(4) . . ?
C25 N18 C20 126.2(4) . . ?
C21 N19 C17 120.2(4) . . ?
C21 N19 C19 113.9(4) . . ?
C17 N19 C19 125.9(4) . . ?
C22 N20 C18 120.2(4) . . ?
C22 N20 C19 111.7(4) . . ?
C18 N20 C19 127.5(5) . . ?
C8 O1 K2 141.0(4) . . ?
C16 O2 K2 148.7(3) . . ?
C21 O3 K2 136.2(4) . . ?
C35 O4 K2 131.1(4) . . ?
C27 O5 K2 147.1(4) . . ?
C3 O6 K1 138.5(4) . . ?
C15 O7 K1 134.4(4) . . ?
C22 O8 K1 141.8(3) . . ?
C28 O9 K1 130.2(4) . . ?
C36 O10 K1 137.6(4) . . ?
V4 O12 V5 114.46(18) . . ?
V4 O12 K2 94.56(14) . . ?
V5 O12 K2 132.71(16) . . ?
V2 O13 V5 106.40(17) . . ?
V2 O13 V3 107.31(18) . 2_666 ?
V5 O13 V3 99.63(17) . 2_666 ?
V4 O14 K2 91.12(16) . . ?
V2 O15 V4 110.67(18) . . ?
V2 O15 K2 130.69(17) . . ?
V4 O15 K2 87.51(12) . . ?
V2 O16 V1 111.83(18) . . ?
V5 O18 V1 116.23(19) 2_666 . ?
V4 O19 V1 113.7(2) . 2_666 ?
V2 O20 V2 101.62(15) . 2_666 ?
V2 O20 V5 99.16(13) . . ?
V2 O20 V5 90.17(12) 2_666 . ?
V2 O20 V3 89.62(13) . . ?
V2 O20 V3 99.51(13) 2_666 . ?
V5 O20 V3 165.41(17) . . ?
V2 O20 V1 169.25(17) . 2_666 ?
V2 O20 V1 87.84(12) 2_666 2_666 ?
V5 O20 V1 85.76(12) . 2_666 ?
V3 O20 V1 83.73(11) . 2_666 ?
V2 O20 V4 88.79(12) . . ?
V2 O20 V4 168.67(17) 2_666 . ?
V5 O20 V4 83.70(11) . . ?
V3 O20 V4 84.86(11) . . ?
V1 O20 V4 82.23(11) 2_666 . ?
V3 O21 V4 115.07(19) . . ?
V2 O22 V3 106.42(16) . . ?
V2 O22 V5 106.69(16) . 2_666 ?
V3 O22 V5 107.95(16) . 2_666 ?
V1 O24 V3 115.51(18) 2_666 . ?
O2 K2 O5 119.13(12) . . ?
O2 K2 O1 68.78(12) . . ?
O5 K2 O1 119.53(13) . . ?
O2 K2 O3 65.68(12) . . ?
O5 K2 O3 66.45(12) . . ?
O1 K2 O3 127.89(12) . . ?
O2 K2 O12 85.73(11) . . ?
O5 K2 O12 114.23(12) . . ?
O1 K2 O12 126.24(12) . . ?
O3 K2 O12 74.00(11) . . ?
O2 K2 O15 72.76(11) . . ?
O5 K2 O15 163.53(12) . . ?
O1 K2 O15 74.41(12) . . ?
O3 K2 O15 113.30(12) . . ?
O12 K2 O15 52.64(10) . . ?
O2 K2 O4 124.56(12) . . ?
O5 K2 O4 66.10(12) . . ?
O1 K2 O4 64.08(12) . . ?
O3 K2 O4 128.12(12) . . ?
O12 K2 O4 146.63(12) . . ?
O15 K2 O4 118.19(11) . . ?
O2 K2 O14 124.77(11) . . ?
O5 K2 O14 110.51(12) . . ?
O1 K2 O14 106.69(12) . . ?
O3 K2 O14 119.39(11) . . ?
O12 K2 O14 51.43(10) . . ?
O15 K2 O14 54.33(10) . . ?
O4 K2 O14 96.01(11) . . ?
O2 K2 V4 98.95(9) . . ?
O5 K2 V4 127.96(10) . . ?
O1 K2 V4 106.14(9) . . ?
O3 K2 V4 104.65(9) . . ?
O12 K2 V4 30.66(7) . . ?
O15 K2 V4 35.59(7) . . ?
O4 K2 V4 120.54(9) . . ?
O14 K2 V4 26.81(7) . . ?
O17 V1 O24 103.7(2) . 2_666 ?
O17 V1 O19 103.7(2) . 2_666 ?
O24 V1 O19 94.27(17) 2_666 2_666 ?
O17 V1 O18 100.6(2) . . ?
O24 V1 O18 154.76(16) 2_666 . ?
O19 V1 O18 86.38(16) 2_666 . ?
O17 V1 O16 100.7(2) . . ?
O24 V1 O16 87.30(16) 2_666 . ?
O19 V1 O16 154.47(16) 2_666 . ?
O18 V1 O16 81.67(16) . . ?
O17 V1 O20 173.52(19) . 2_666 ?
O24 V1 O20 79.29(14) 2_666 2_666 ?
O19 V1 O20 81.67(14) 2_666 2_666 ?
O18 V1 O20 75.84(13) . 2_666 ?
O16 V1 O20 73.58(13) . 2_666 ?
O17 V1 V4 136.36(17) . 2_666 ?
O24 V1 V4 87.11(12) 2_666 2_666 ?
O19 V1 V4 32.76(12) 2_666 2_666 ?
O18 V1 V4 79.84(11) . 2_666 ?
O16 V1 V4 122.23(11) . 2_666 ?
O20 V1 V4 48.91(9) 2_666 2_666 ?
O17 V1 V2 131.23(18) . . ?
O24 V1 V2 82.11(12) 2_666 . ?
O19 V1 V2 124.41(12) 2_666 . ?
O18 V1 V2 76.84(12) . . ?
O16 V1 V2 30.59(10) . . ?
O20 V1 V2 42.99(9) 2_666 . ?
V4 V1 V2 91.77(4) 2_666 . ?
O17 V1 V3 136.30(17) . 2_666 ?
O24 V1 V3 32.98(11) 2_666 2_666 ?
O19 V1 V3 81.49(12) 2_666 2_666 ?
O18 V1 V3 123.07(11) . 2_666 ?
O16 V1 V3 86.26(11) . 2_666 ?
O20 V1 V3 47.47(8) 2_666 2_666 ?
V4 V1 V3 60.89(3) 2_666 2_666 ?
V2 V1 V3 65.87(3) . 2_666 ?
O15 V2 O16 106.51(18) . . ?
O15 V2 O22 101.04(17) . . ?
O16 V2 O22 99.45(17) . . ?
O15 V2 O13 93.67(17) . . ?
O16 V2 O13 93.90(17) . . ?
O22 V2 O13 156.35(16) . . ?
O15 V2 O20 87.75(16) . . ?
O16 V2 O20 164.43(16) . . ?
O22 V2 O20 83.47(14) . . ?
O13 V2 O20 78.68(15) . . ?
O15 V2 O20 165.01(15) . 2_666 ?
O16 V2 O20 86.76(16) . 2_666 ?
O22 V2 O20 83.17(14) . 2_666 ?
O13 V2 O20 78.17(15) . 2_666 ?
O20 V2 O20 78.38(15) . 2_666 ?
O15 V2 V3 85.59(12) . . ?
O16 V2 V3 137.40(13) . . ?
O22 V2 V3 38.03(11) . . ?
O13 V2 V3 126.62(12) . . ?
O20 V2 V3 47.94(9) . . ?
O20 V2 V3 89.24(9) 2_666 . ?
O15 V2 V1 143.58(12) . . ?
O16 V2 V1 37.58(13) . . ?
O22 V2 V1 93.34(12) . . ?
O13 V2 V1 85.40(12) . . ?
O20 V2 V1 127.33(10) . . ?
O20 V2 V1 49.17(9) 2_666 . ?
V3 V2 V1 123.66(4) . . ?
O15 V2 V4 38.74(12) . . ?
O16 V2 V4 145.04(13) . . ?
O22 V2 V4 93.32(12) . . ?
O13 V2 V4 86.63(12) . . ?
O20 V2 V4 49.03(10) . . ?
O20 V2 V4 127.24(9) 2_666 . ?
V3 V2 V4 60.70(3) . . ?
V1 V2 V4 171.86(4) . . ?
O15 V2 V5 139.17(13) . 2_666 ?
O16 V2 V5 84.30(13) . 2_666 ?
O22 V2 V5 38.20(11) . 2_666 ?
O13 V2 V5 125.41(12) . 2_666 ?
O20 V2 V5 88.89(10) . 2_666 ?
O20 V2 V5 47.24(9) 2_666 2_666 ?
V3 V2 V5 62.77(3) . 2_666 ?
V1 V2 V5 60.98(3) . 2_666 ?
V4 V2 V5 123.29(4) . 2_666 ?
O23 V3 O21 104.8(2) . . ?
O23 V3 O24 102.20(19) . . ?
O21 V3 O24 96.74(18) . . ?
O23 V3 O22 100.65(18) . . ?
O21 V3 O22 95.26(17) . . ?
O24 V3 O22 150.45(15) . . ?
O23 V3 O13 99.76(19) . 2_666 ?
O21 V3 O13 154.37(16) . 2_666 ?
O24 V3 O13 84.94(16) . 2_666 ?
O22 V3 O13 72.90(15) . 2_666 ?
O23 V3 O20 172.40(18) . . ?
O21 V3 O20 82.33(15) . . ?
O24 V3 O20 79.18(14) . . ?
O22 V3 O20 75.79(13) . . ?
O13 V3 O20 72.83(14) 2_666 . ?
O23 V3 V2 135.44(16) . . ?
O21 V3 V2 79.40(12) . . ?
O24 V3 V2 121.61(12) . . ?
O22 V3 V2 35.55(10) . . ?
O13 V3 V2 78.04(11) 2_666 . ?
O20 V3 V2 42.44(8) . . ?
O23 V3 V1 133.49(15) . 2_666 ?
O21 V3 V1 84.12(13) . 2_666 ?
O24 V3 V1 31.52(11) . 2_666 ?
O22 V3 V1 124.29(10) . 2_666 ?
O13 V3 V1 84.25(11) 2_666 2_666 ?
O20 V3 V1 48.80(9) . 2_666 ?
V2 V3 V1 90.92(3) . 2_666 ?
O14 V4 O19 106.4(2) . . ?
O14 V4 O12 100.54(18) . . ?
O19 V4 O12 95.53(17) . . ?
O14 V4 O21 102.07(18) . . ?
O19 V4 O21 88.66(17) . . ?
O12 V4 O21 154.81(17) . . ?
O14 V4 O15 98.42(18) . . ?
O19 V4 O15 154.81(17) . . ?
O12 V4 O15 84.21(15) . . ?
O21 V4 O15 81.64(15) . . ?
O14 V4 O20 171.18(17) . . ?
O19 V4 O20 82.43(15) . . ?
O12 V4 O20 79.04(14) . . ?
O21 V4 O20 76.91(14) . . ?
O15 V4 O20 72.77(13) . . ?
O14 V4 V1 139.91(15) . 2_666 ?
O19 V4 V1 33.57(13) . 2_666 ?
O12 V4 V1 88.44(11) . 2_666 ?
O21 V4 V1 81.40(11) . 2_666 ?
O15 V4 V1 121.45(10) . 2_666 ?
O20 V4 V1 48.86(8) . 2_666 ?
O14 V4 V5 133.39(15) . . ?
O19 V4 V5 82.04(13) . . ?
O12 V4 V5 33.08(11) . . ?
O21 V4 V5 124.21(12) . . ?
O15 V4 V5 84.33(10) . . ?
O20 V4 V5 47.39(8) . . ?
V1 V4 V5 61.40(3) 2_666 . ?
O14 V4 V2 129.00(15) . . ?
O19 V4 V2 124.40(13) . . ?
O12 V4 V2 80.78(12) . . ?
O21 V4 V2 76.43(12) . . ?
O15 V4 V2 30.60(10) . . ?
O20 V4 V2 42.18(8) . . ?
V1 V4 V2 90.89(4) 2_666 . ?
V5 V4 V2 65.08(3) . . ?
O14 V4 K2 62.07(14) . . ?
O19 V4 K2 140.80(13) . . ?
O12 V4 K2 54.79(11) . . ?
O21 V4 K2 129.47(12) . . ?
O15 V4 K2 56.91(10) . . ?
O20 V4 K2 111.66(9) . . ?
V1 V4 K2 142.92(4) 2_666 . ?
V5 V4 K2 82.32(4) . . ?
V2 V4 K2 79.65(4) . . ?
O11 V5 O18 105.6(2) . 2_666 ?
O11 V5 O12 103.46(18) . . ?
O18 V5 O12 96.82(17) 2_666 . ?
O11 V5 O22 98.75(18) . 2_666 ?
O18 V5 O22 94.39(17) 2_666 2_666 ?
O12 V5 O22 151.33(15) . 2_666 ?
O11 V5 O13 99.06(19) . . ?
O18 V5 O13 153.68(17) 2_666 . ?
O12 V5 O13 86.04(16) . . ?
O22 V5 O13 72.65(15) 2_666 . ?
O11 V5 O20 171.39(18) . . ?
O18 V5 O20 81.62(15) 2_666 . ?
O12 V5 O20 79.92(14) . . ?
O22 V5 O20 75.73(13) 2_666 . ?
O13 V5 O20 73.10(14) . . ?
O11 V5 V4 135.58(15) . . ?
O18 V5 V4 82.77(13) 2_666 . ?
O12 V5 V4 32.46(11) . . ?
O22 V5 V4 124.48(10) 2_666 . ?
O13 V5 V4 86.02(11) . . ?
O20 V5 V4 48.90(9) . . ?
O11 V5 V2 133.21(15) . 2_666 ?
O18 V5 V2 78.95(13) 2_666 2_666 ?
O12 V5 V2 122.51(11) . 2_666 ?
O22 V5 V2 35.11(9) 2_666 2_666 ?
O13 V5 V2 77.54(12) . 2_666 ?
O20 V5 V2 42.60(9) . 2_666 ?
V4 V5 V2 91.10(4) . 2_666 ?
O8 K1 O8W 118.2(6) . . ?
O8 K1 O6 128.04(14) . . ?
O8W K1 O6 106.5(6) . . ?
O8 K1 O7 71.39(13) . . ?
O8W K1 O7 113.9(7) . . ?
O6 K1 O7 67.08(13) . . ?
O8 K1 O10 122.99(15) . . ?
O8W K1 O10 100.9(7) . . ?
O6 K1 O10 68.16(14) . . ?
O7 K1 O10 129.10(14) . . ?
O8 K1 O9 66.99(13) . . ?
O8W K1 O9 103.5(6) . . ?
O6 K1 O9 127.56(15) . . ?
O7 K1 O9 133.53(13) . . ?
O10 K1 O9 64.59(14) . . ?
O8 K1 O7W 169.2(5) . 2_656 ?
O8W K1 O7W 51.6(8) . 2_656 ?
O6 K1 O7W 62.4(5) . 2_656 ?
O7 K1 O7W 114.7(4) . 2_656 ?
O10 K1 O7W 61.0(4) . 2_656 ?
O9 K1 O7W 109.8(4) . 2_656 ?
O8 K1 O1W 77.00(14) . 1_655 ?
O8W K1 O1W 57.2(7) . 1_655 ?
O6 K1 O1W 109.66(15) . 1_655 ?
O7 K1 O1W 64.06(13) . 1_655 ?
O10 K1 O1W 157.31(16) . 1_655 ?
O9 K1 O1W 122.72(15) . 1_655 ?
O7W K1 O1W 97.4(4) 2_656 1_655 ?
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
C1 N9 1.454(8) . ?
C1 N7 1.463(8) . ?
C2 N8 1.445(7) . ?
C2 N10 1.449(8) . ?
C3 O6 1.224(6) . ?
C3 N5 1.357(7) . ?
C3 N7 1.364(7) . ?
C4 N8 1.450(7) . ?
C4 N7 1.467(7) . ?
C4 C6 1.542(7) . ?
C4 C5 1.576(8) . ?
C5 N6 1.451(6) . ?
C5 N5 1.459(6) . ?
C5 C7 1.535(7) . ?
C8 O1 1.224(6) . ?
C8 N8 1.364(7) . ?
C8 N6 1.371(7) . ?
C9 N6 1.438(7) . ?
C9 N4 1.447(7) . ?
C10 N3 1.445(7) . ?
C10 N5 1.468(7) . ?
C11 N3 1.449(7) . ?
C11 N4 1.471(6) . ?
C11 C13 1.509(8) . ?
C11 C12 1.586(7) . ?
C12 N2 1.454(6) . ?
C12 N1 1.458(6) . ?
C12 C14 1.513(8) . ?
C15 O7 1.232(6) . ?
C15 N3 1.359(7) . ?
C15 N1 1.361(7) . ?
C16 O2 1.248(6) . ?
C16 N4 1.341(6) . ?
C16 N2 1.353(6) . ?
C17 N19 1.446(7) . ?
C17 N2 1.452(6) . ?
C18 N20 1.446(7) . ?
C18 N1 1.449(6) . ?
C19 N19 1.450(6) . ?
C19 N20 1.475(6) . ?
C19 C23 1.493(8) . ?
C19 C20 1.574(8) . ?
C20 N17 1.468(6) . ?
C20 N18 1.471(6) . ?
C20 C24 1.508(7) . ?
C21 O3 1.214(6) . ?
C21 N19 1.377(7) . ?
C21 N18 1.381(7) . ?
C22 O8 1.225(6) . ?
C22 N17 1.353(7) . ?
C22 N20 1.383(7) . ?
C25 N18 1.427(7) . ?
C25 N16 1.448(7) . ?
C26 N17 1.443(7) . ?
C26 N15 1.457(7) . ?
C27 O5 1.212(6) . ?
C27 N14 1.370(7) . ?
C27 N16 1.374(7) . ?
C28 O9 1.226(7) . ?
C28 N15 1.367(7) . ?
C28 N13 1.371(8) . ?
C29 N16 1.454(7) . ?
C29 N15 1.461(7) . ?
C29 C32 1.537(7) . ?
C29 C30 1.578(8) . ?
C30 N13 1.445(7) . ?
C30 N14 1.459(7) . ?
C30 C31 1.524(8) . ?
C33 N14 1.440(7) . ?
C33 N12 1.461(7) . ?
C34 N11 1.440(7) . ?
C34 N13 1.465(7) . ?
C35 O4 1.210(6) . ?
C35 N12 1.374(7) . ?
C35 N10 1.380(7) . ?
C36 O10 1.245(7) . ?
C36 N9 1.363(8) . ?
C36 N11 1.372(8) . ?
C37 N11 1.445(7) . ?
C37 N12 1.465(7) . ?
C37 C39 1.507(8) . ?
C37 C38 1.588(9) . ?
C38 N9 1.445(7) . ?
C38 N10 1.470(7) . ?
C38 C40 1.530(8) . ?
O1 K2 2.801(4) . ?
O2 K2 2.648(4) . ?
O3 K2 2.872(4) . ?
O4 K2 2.997(5) . ?
O5 K2 2.735(4) . ?
O6 K1 2.750(4) . ?
O7 K1 2.760(5) . ?
O8 K1 2.652(4) . ?
O9 K1 2.981(5) . ?
O10 K1 2.815(5) . ?
O11 V5 1.604(4) . ?
O12 V4 1.819(4) . ?
O12 V5 1.850(4) . ?
O12 K2 2.915(4) . ?
O13 V2 2.049(4) . ?
O13 V5 2.104(4) . ?
O13 V3 2.119(4) 2_666 ?
O14 V4 1.604(4) . ?
O14 K2 3.143(4) . ?
O15 V2 1.685(4) . ?
O15 V4 2.072(4) . ?
O15 K2 2.982(4) . ?
O16 V2 1.692(4) . ?
O16 V1 2.028(4) . ?
O17 V1 1.605(4) . ?
O18 V5 1.736(4) 2_666 ?
O18 V1 1.965(4) . ?
O19 V4 1.817(4) . ?
O19 V1 1.857(4) 2_666 ?
O20 V2 2.081(3) . ?
O20 V2 2.106(3) 2_666 ?
O20 V5 2.285(3) . ?
O20 V3 2.289(3) . ?
O20 V1 2.337(3) 2_666 ?
O20 V4 2.339(4) . ?
O21 V3 1.745(4) . ?
O21 V4 1.954(4) . ?
O22 V2 1.869(3) . ?
O22 V3 1.980(3) . ?
O22 V5 2.009(4) 2_666 ?
O23 V3 1.609(4) . ?
O24 V1 1.789(4) 2_666 ?
O24 V3 1.862(4) . ?
K2 V4 3.5565(17) . ?
V1 O24 1.789(4) 2_666 ?
V1 O19 1.857(4) 2_666 ?
V1 O20 2.337(3) 2_666 ?
V1 V4 3.0753(16) 2_666 ?
V1 V2 3.0869(14) . ?
V1 V3 3.0881(16) 2_666 ?
V2 O20 2.106(4) 2_666 ?
V2 V3 3.0831(14) . ?
V2 V4 3.0977(14) . ?
V2 V5 3.1120(14) 2_666 ?
V3 O13 2.119(4) 2_666 ?
V3 V1 3.0881(16) 2_666 ?
V4 V1 3.0753(16) 2_666 ?
V4 V5 3.0855(14) . ?
V5 O18 1.736(4) 2_666 ?
V5 O22 2.009(4) 2_666 ?
V5 V2 3.1120(14) 2_666 ?
K1 O8W 2.72(3) . ?
K1 O7W 3.13(2) 2_656 ?
K1 O1W 3.143(7) 1_655 ?
O1W K1 3.143(7) 1_455 ?
O7W K1 3.13(2) 2_656 ?
