#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002685.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_7002685
loop_
_publ_author_name
'Tidmarsh, Ian S.'
'Batchelor, Luke J.'
'Scales, Emma'
'Laye, Rebecca H.'
'Sorace, Lorenzo'
'Caneschi, Andrea'
'Schnack, Jürgen'
'McInnes, Eric J. L.'
_publ_section_title
;
 Tri-, tetra- and octa-metallic vanadium(III) clusters from new, simple
 starting materials: interplay of exchange and anisotropy effects
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9402
_journal_page_last               9409
_journal_paper_doi               10.1039/b911586b
_journal_year                    2009
_chemical_formula_moiety         '[V8(OH)2Cl4(cht)4(O2CPh)6(bipy)2]2MeCN'
_chemical_formula_sum            'C90 H90 Cl4 N6 O26 V8'
_chemical_formula_weight         2221.00
_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                109.056(4)
_cell_angle_beta                 97.906(3)
_cell_angle_gamma                105.983(3)
_cell_formula_units_Z            2
_cell_length_a                   15.3600(5)
_cell_length_b                   15.7265(6)
_cell_length_c                   22.6366(8)
_cell_measurement_reflns_used    11766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8849
_cell_measurement_theta_min      2.6689
_cell_volume                     4810.5(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_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      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31809
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.6535
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brown
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
?
;
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         16265
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1027P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                10862
_reflns_number_total             16265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911586b.txt
_cod_data_source_block           254sqz
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4810.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002685
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
V1 V 0.48003(6) 1.00542(6) 0.72864(4) 0.0291(2) Uani 1 1 d . . .
V2 V 0.46900(6) 0.77679(5) 0.87765(4) 0.0281(2) Uani 1 1 d . . .
V3 V 0.47879(5) 0.95633(5) 0.85048(4) 0.0263(2) Uani 1 1 d . . .
V4 V 0.50189(6) 1.15096(6) 0.95391(4) 0.0310(2) Uani 1 1 d . . .
Cl1 Cl 0.36267(8) 0.96710(9) 0.63871(6) 0.0341(3) Uani 1 1 d . . .
Cl2 Cl 0.43424(10) 0.65610(9) 0.77489(6) 0.0438(3) Uani 1 1 d . . .
O1 O 0.3941(2) 0.9369(2) 0.77012(15) 0.0294(7) Uani 1 1 d . . .
O2 O 0.3872(2) 0.8438(2) 0.85422(16) 0.0307(8) Uani 1 1 d . . .
O3 O 0.4051(2) 1.0339(2) 0.89826(15) 0.0329(8) Uani 1 1 d . . .
O4 O 0.5650(2) 1.0161(2) 0.80209(15) 0.0294(8) Uani 1 1 d . . .
O5 O 0.5529(2) 0.8728(2) 0.85324(15) 0.0315(8) Uani 1 1 d . . .
O6 O 0.5710(2) 1.0576(2) 0.92962(15) 0.0294(8) Uani 1 1 d . . .
O7 O 0.5059(2) 1.1284(2) 1.03235(15) 0.0294(8) Uani 1 1 d . . .
O8 O 0.4725(2) 1.1371(2) 0.76945(15) 0.0352(8) Uani 1 1 d . . .
O9 O 0.5094(3) 1.1883(2) 0.87618(16) 0.0390(9) Uani 1 1 d . . .
O10 O 0.5710(2) 0.7375(2) 0.91464(16) 0.0356(8) Uani 1 1 d . . .
O11 O 0.3662(2) 0.6859(2) 0.89726(16) 0.0329(8) Uani 1 1 d . . .
O12 O 0.6214(2) 1.2646(2) 0.99628(16) 0.0370(9) Uani 1 1 d . . .
O13 O 0.4172(3) 1.2301(2) 0.97972(17) 0.0388(9) Uani 1 1 d . . .
N1 N 0.5086(3) 0.8814(3) 0.6773(2) 0.0370(10) Uani 1 1 d . . .
N2 N 0.5825(3) 1.0552(3) 0.6828(2) 0.0392(11) Uani 1 1 d . . .
C1 C 0.5791(4) 0.8948(5) 0.6487(3) 0.0483(15) Uani 1 1 d . . .
C2 C 0.6087(6) 0.8227(6) 0.6178(4) 0.085(3) Uani 1 1 d . . .
H2 H 0.6580 0.8339 0.5984 0.102 Uiso 1 1 calc R . .
C3 C 0.5644(7) 0.7327(7) 0.6158(5) 0.104(3) Uani 1 1 d . . .
H3 H 0.5833 0.6822 0.5944 0.124 Uiso 1 1 calc R . .
C4 C 0.4925(6) 0.7168(5) 0.6451(4) 0.081(2) Uani 1 1 d . . .
H4 H 0.4626 0.6563 0.6445 0.097 Uiso 1 1 calc R . .
C5 C 0.4658(4) 0.7943(4) 0.6759(3) 0.0489(15) Uani 1 1 d . . .
H5 H 0.4169 0.7851 0.6959 0.059 Uiso 1 1 calc R . .
C6 C 0.6210(4) 0.9921(5) 0.6524(3) 0.0443(14) Uani 1 1 d . . .
C7 C 0.6969(5) 1.0206(5) 0.6288(3) 0.0621(19) Uani 1 1 d . . .
H7 H 0.7282 0.9786 0.6128 0.075 Uiso 1 1 calc R . .
C8 C 0.7264(5) 1.1108(6) 0.6289(3) 0.080(3) Uani 1 1 d . . .
H8 H 0.7772 1.1303 0.6124 0.096 Uiso 1 1 calc R . .
C9 C 0.6805(5) 1.1722(5) 0.6534(3) 0.065(2) Uani 1 1 d . . .
H9 H 0.6960 1.2320 0.6506 0.079 Uiso 1 1 calc R . .
C10 C 0.6109(4) 1.1436(4) 0.6823(3) 0.0451(15) Uani 1 1 d . . .
H10 H 0.5828 1.1868 0.7022 0.054 Uiso 1 1 calc R . .
C11 C 0.2945(3) 0.9122(3) 0.7627(2) 0.0298(11) Uani 1 1 d . . .
H11 H 0.2651 0.9046 0.7192 0.036 Uiso 1 1 calc R . .
C12 C 0.2561(3) 0.8163(3) 0.7707(2) 0.0322(11) Uani 1 1 d . . .
H12A H 0.1883 0.7938 0.7582 0.039 Uiso 1 1 calc R . .
H12B H 0.2767 0.7691 0.7420 0.039 Uiso 1 1 calc R . .
C13 C 0.2882(3) 0.8249(3) 0.8389(2) 0.0301(11) Uani 1 1 d . . .
H13 H 0.2562 0.7643 0.8426 0.036 Uiso 1 1 calc R . .
C14 C 0.2659(3) 0.9055(4) 0.8867(2) 0.0346(12) Uani 1 1 d . . .
H14A H 0.1986 0.8883 0.8799 0.042 Uiso 1 1 calc R . .
H14B H 0.2916 0.9125 0.9303 0.042 Uiso 1 1 calc R . .
C15 C 0.3054(3) 1.0010(4) 0.8798(2) 0.0337(12) Uani 1 1 d . . .
H15 H 0.2835 1.0481 0.9081 0.040 Uiso 1 1 calc R . .
C16 C 0.2734(3) 0.9911(3) 0.8112(2) 0.0321(12) Uani 1 1 d . . .
H16A H 0.3038 1.0513 0.8074 0.038 Uiso 1 1 calc R . .
H16B H 0.2065 0.9784 0.8011 0.038 Uiso 1 1 calc R . .
C17 C 0.6641(3) 1.0352(4) 0.8196(2) 0.0344(12) Uani 1 1 d . . .
H17 H 0.6930 1.0585 0.7893 0.041 Uiso 1 1 calc R . .
C18 C 0.6840(3) 0.9455(4) 0.8174(2) 0.0373(13) Uani 1 1 d . . .
H18A H 0.6524 0.8955 0.7751 0.045 Uiso 1 1 calc R . .
H18B H 0.7506 0.9581 0.8228 0.045 Uiso 1 1 calc R . .
C19 C 0.6535(3) 0.9096(4) 0.8680(2) 0.0356(12) Uani 1 1 d . . .
H19 H 0.6773 0.8578 0.8676 0.043 Uiso 1 1 calc R . .
C20 C 0.6923(3) 0.9894(4) 0.9346(2) 0.0374(13) Uani 1 1 d . . .
H20A H 0.6670 0.9663 0.9657 0.045 Uiso 1 1 calc R . .
H20B H 0.7597 1.0062 0.9467 0.045 Uiso 1 1 calc R . .
C21 C 0.6693(3) 1.0777(4) 0.9376(2) 0.0341(12) Uani 1 1 d . . .
H21 H 0.7015 1.1281 0.9804 0.041 Uiso 1 1 calc R . .
C22 C 0.7031(3) 1.1129(4) 0.8870(2) 0.0352(12) Uani 1 1 d . . .
H22A H 0.6841 1.1672 0.8880 0.042 Uiso 1 1 calc R . .
H22B H 0.7709 1.1344 0.8972 0.042 Uiso 1 1 calc R . .
C23 C 0.4915(3) 1.2006(3) 0.8256(2) 0.0329(12) Uani 1 1 d . . .
C24 C 0.4895(4) 1.2971(4) 0.8299(3) 0.0487(15) Uani 1 1 d . . .
C25 C 0.4744(5) 1.3173(4) 0.7751(3) 0.0587(18) Uani 1 1 d . . .
H25 H 0.4670 1.2712 0.7348 0.070 Uiso 1 1 calc R . .
C26 C 0.4702(6) 1.4051(5) 0.7801(4) 0.088(3) Uani 1 1 d . . .
H26 H 0.4616 1.4193 0.7434 0.105 Uiso 1 1 calc R . .
C27 C 0.4788(7) 1.4721(5) 0.8394(5) 0.104(3) Uani 1 1 d . . .
H27 H 0.4752 1.5314 0.8423 0.125 Uiso 1 1 calc R . .
C28 C 0.4924(7) 1.4540(5) 0.8944(4) 0.092(3) Uani 1 1 d . . .
H28 H 0.4968 1.4995 0.9342 0.111 Uiso 1 1 calc R . .
C29 C 0.4994(5) 1.3668(4) 0.8892(3) 0.065(2) Uani 1 1 d . . .
H29 H 0.5111 1.3543 0.9264 0.078 Uiso 1 1 calc R . .
C30 C 0.3360(3) 0.6847(3) 0.9454(2) 0.0320(12) Uani 1 1 d . . .
C31 C 0.2384(4) 0.6185(3) 0.9331(2) 0.0340(12) Uani 1 1 d . . .
C32 C 0.1901(4) 0.5554(4) 0.8706(2) 0.0408(13) Uani 1 1 d . . .
H32 H 0.2192 0.5524 0.8369 0.049 Uiso 1 1 calc R . .
C33 C 0.0999(4) 0.4980(4) 0.8587(3) 0.0557(17) Uani 1 1 d . . .
H33 H 0.0677 0.4557 0.8168 0.067 Uiso 1 1 calc R . .
C34 C 0.0562(4) 0.5016(4) 0.9077(3) 0.0618(19) Uani 1 1 d . . .
H34 H -0.0052 0.4616 0.8991 0.074 Uiso 1 1 calc R . .
C35 C 0.1034(4) 0.5649(4) 0.9702(3) 0.0558(17) Uani 1 1 d . . .
H35 H 0.0735 0.5687 1.0035 0.067 Uiso 1 1 calc R . .
C36 C 0.1944(4) 0.6219(4) 0.9824(3) 0.0439(14) Uani 1 1 d . . .
H36 H 0.2268 0.6633 1.0245 0.053 Uiso 1 1 calc R . .
C37 C 0.3949(4) 1.2640(3) 1.0327(3) 0.0366(13) Uani 1 1 d . . .
C38 C 0.3211(4) 1.3109(4) 1.0329(3) 0.0471(15) Uani 1 1 d . . .
C39 C 0.3081(4) 1.3527(4) 0.9883(3) 0.0515(16) Uani 1 1 d . . .
H39 H 0.3421 1.3491 0.9572 0.062 Uiso 1 1 calc R . .
C40 C 0.2428(5) 1.4002(5) 0.9911(3) 0.066(2) Uani 1 1 d . . .
H40 H 0.2351 1.4308 0.9629 0.080 Uiso 1 1 calc R . .
C41 C 0.1895(5) 1.4016(6) 1.0364(4) 0.076(2) Uani 1 1 d . . .
H41 H 0.1445 1.4310 1.0371 0.091 Uiso 1 1 calc R . .
C42 C 0.2032(5) 1.3595(6) 1.0802(4) 0.076(2) Uani 1 1 d . . .
H42 H 0.1672 1.3600 1.1101 0.092 Uiso 1 1 calc R . .
C43 C 0.2713(4) 1.3161(5) 1.0793(3) 0.0567(17) Uani 1 1 d . . .
H43 H 0.2831 1.2907 1.1101 0.068 Uiso 1 1 calc R . .
V1' V 0.96087(5) 0.78127(5) 0.37087(4) 0.02392(19) Uani 1 1 d . . .
V2' V 0.87072(6) 0.64660(6) 0.56711(4) 0.0271(2) Uani 1 1 d . . .
V3' V 0.95595(5) 0.66269(5) 0.45594(4) 0.02057(18) Uani 1 1 d . . .
V4' V 1.06702(5) 0.53437(5) 0.39985(4) 0.02449(19) Uani 1 1 d . . .
Cl1' Cl 1.05031(9) 0.93752(8) 0.38848(6) 0.0338(3) Uani 1 1 d . . .
Cl2' Cl 0.79980(11) 0.76448(10) 0.59109(8) 0.0497(4) Uani 1 1 d . . .
O1' O 1.0206(2) 0.7893(2) 0.45743(15) 0.0296(8) Uani 1 1 d . . .
O2' O 0.9813(2) 0.7236(2) 0.55172(16) 0.0398(9) Uani 1 1 d . . .
O3' O 1.0820(2) 0.6473(2) 0.47263(16) 0.0383(9) Uani 1 1 d . . .
O4' O 0.8914(2) 0.6608(2) 0.37117(14) 0.0251(7) Uani 1 1 d . . .
O5' O 0.8327(2) 0.6166(2) 0.47250(15) 0.0248(7) Uani 1 1 d . . .
O6' O 0.9381(2) 0.5243(2) 0.40578(15) 0.0295(8) Uani 1 1 d . . .
O7' O 1.0724(2) 0.4555(2) 0.44864(14) 0.0247(7) Uani 1 1 d . . .
O8' O 1.0423(2) 0.7279(2) 0.32038(17) 0.0345(8) Uani 1 1 d . . .
O9' O 1.0689(2) 0.6087(3) 0.34093(18) 0.0413(9) Uani 1 1 d . . .
O10' O 0.7544(2) 0.5489(2) 0.56819(17) 0.0336(8) Uani 1 1 d . A .
O11' O 0.9247(2) 0.6919(2) 0.66425(16) 0.0335(8) Uani 1 1 d . . .
O12' O 1.0300(2) 0.4210(2) 0.31669(15) 0.0334(8) Uani 1 1 d . . .
O13' O 1.2061(2) 0.5629(2) 0.40588(17) 0.0349(8) Uani 1 1 d . . .
N1' N 0.8561(3) 0.8325(3) 0.40395(18) 0.0255(9) Uani 1 1 d . . .
N2' N 0.8753(3) 0.7733(3) 0.28574(19) 0.0291(9) Uani 1 1 d . . .
C1' C 0.7913(3) 0.8368(3) 0.3591(2) 0.0286(11) Uani 1 1 d . . .
C2' C 0.7175(3) 0.8662(4) 0.3750(3) 0.0362(12) Uani 1 1 d . . .
H2' H 0.6737 0.8691 0.3435 0.043 Uiso 1 1 calc R . .
C3' C 0.7095(4) 0.8911(4) 0.4375(3) 0.0392(13) Uani 1 1 d . . .
H3' H 0.6611 0.9122 0.4492 0.047 Uiso 1 1 calc R . .
C4' C 0.7741(4) 0.8842(3) 0.4828(3) 0.0348(12) Uani 1 1 d . . .
H4' H 0.7689 0.8991 0.5251 0.042 Uiso 1 1 calc R . .
C5' C 0.8466(3) 0.8551(3) 0.4647(2) 0.0277(11) Uani 1 1 d . . .
H5' H 0.8903 0.8510 0.4955 0.033 Uiso 1 1 calc R . .
C6' C 0.8057(3) 0.8095(3) 0.2944(2) 0.0326(11) Uani 1 1 d . . .
C7' C 0.7526(4) 0.8181(4) 0.2435(3) 0.0429(14) Uani 1 1 d . . .
H7' H 0.7054 0.8439 0.2499 0.051 Uiso 1 1 calc R . .
C8' C 0.7697(4) 0.7890(5) 0.1843(3) 0.0527(16) Uani 1 1 d . . .
H8' H 0.7339 0.7938 0.1497 0.063 Uiso 1 1 calc R . .
C9' C 0.8409(4) 0.7521(4) 0.1761(3) 0.0496(15) Uani 1 1 d . . .
H9' H 0.8539 0.7317 0.1359 0.060 Uiso 1 1 calc R . .
C10' C 0.8919(4) 0.7461(4) 0.2278(2) 0.0407(13) Uani 1 1 d . . .
H10' H 0.9403 0.7219 0.2222 0.049 Uiso 1 1 calc R . .
C11' C 1.1064(3) 0.8525(3) 0.5034(2) 0.0304(11) Uani 1 1 d . . .
H11' H 1.1265 0.9111 0.4947 0.037 Uiso 1 1 calc R . .
C12' C 1.0912(3) 0.8789(3) 0.5711(2) 0.0335(12) Uani 1 1 d . . .
H12C H 1.0395 0.9029 0.5727 0.040 Uiso 1 1 calc R . .
H12D H 1.1468 0.9296 0.6014 0.040 Uiso 1 1 calc R . .
C13' C 1.0701(4) 0.7922(3) 0.5913(2) 0.0360(13) Uani 1 1 d . . .
H13' H 1.0672 0.8135 0.6365 0.043 Uiso 1 1 calc R . .
C14' C 1.1452(4) 0.7480(3) 0.5839(2) 0.0391(13) Uani 1 1 d . . .
H14C H 1.1273 0.6902 0.5929 0.047 Uiso 1 1 calc R . .
H14D H 1.2029 0.7922 0.6154 0.047 Uiso 1 1 calc R . .
C15' C 1.1618(3) 0.7234(3) 0.5170(3) 0.0386(13) Uani 1 1 d . . .
H15' H 1.2159 0.7019 0.5166 0.046 Uiso 1 1 calc R . .
C16' C 1.1810(3) 0.8080(4) 0.4976(2) 0.0341(12) Uani 1 1 d . . .
H16C H 1.2405 0.8556 0.5247 0.041 Uiso 1 1 calc R . .
H16D H 1.1861 0.7878 0.4533 0.041 Uiso 1 1 calc R . .
C17' C 0.8061(3) 0.5849(3) 0.3311(2) 0.0278(11) Uani 1 1 d . . .
H17' H 0.7837 0.5988 0.2938 0.033 Uiso 1 1 calc R . .
C18' C 0.7325(3) 0.5780(3) 0.3692(2) 0.0293(11) Uani 1 1 d . . .
H18C H 0.6728 0.5344 0.3400 0.035 Uiso 1 1 calc R . .
H18D H 0.7267 0.6405 0.3878 0.035 Uiso 1 1 calc R . .
C19' C 0.7545(3) 0.5435(3) 0.4228(2) 0.0296(11) Uani 1 1 d . . .
H19' H 0.7001 0.5319 0.4411 0.035 Uiso 1 1 calc R . .
C20' C 0.7752(3) 0.4502(3) 0.3971(2) 0.0326(12) Uani 1 1 d . . .
H20C H 0.7945 0.4329 0.4329 0.039 Uiso 1 1 calc R . .
H20D H 0.7185 0.3994 0.3684 0.039 Uiso 1 1 calc R . .
C21' C 0.8506(3) 0.4591(3) 0.3613(2) 0.0323(12) Uani 1 1 d . . .
H21' H 0.8568 0.3961 0.3425 0.039 Uiso 1 1 calc R . .
C22' C 0.8263(3) 0.4913(3) 0.3073(2) 0.0320(12) Uani 1 1 d . . .
H22C H 0.7718 0.4419 0.2751 0.038 Uiso 1 1 calc R . .
H22D H 0.8779 0.4999 0.2869 0.038 Uiso 1 1 calc R . .
C23' C 1.0763(3) 0.6618(3) 0.3108(2) 0.0259(10) Uani 1 1 d . . .
C24' C 1.1294(3) 0.6503(4) 0.2591(2) 0.0340(12) Uani 1 1 d . . .
C25' C 1.1355(4) 0.7085(4) 0.2242(2) 0.0425(14) Uani 1 1 d . . .
H25' H 1.1050 0.7531 0.2317 0.051 Uiso 1 1 calc R . .
C26' C 1.1872(4) 0.7006(5) 0.1779(3) 0.0606(19) Uani 1 1 d . . .
H26' H 1.1898 0.7382 0.1535 0.073 Uiso 1 1 calc R . .
C27' C 1.2335(5) 0.6372(6) 0.1690(3) 0.075(2) Uani 1 1 d . . .
H27' H 1.2697 0.6332 0.1391 0.090 Uiso 1 1 calc R . .
C28' C 1.2280(5) 0.5790(6) 0.2030(4) 0.079(2) Uani 1 1 d . . .
H28' H 1.2598 0.5355 0.1959 0.095 Uiso 1 1 calc R . .
C29' C 1.1745(4) 0.5852(5) 0.2486(3) 0.0543(16) Uani 1 1 d . . .
H29' H 1.1697 0.5452 0.2714 0.065 Uiso 1 1 calc R . .
C30' C 0.7366(3) 0.4737(3) 0.5796(2) 0.0283(11) Uani 1 1 d . . .
C31V C 0.6334(2) 0.4300(3) 0.5773(3) 0.0477(14) Uani 0.490(6) 1 d PGU A 1
C32V C 0.6100(3) 0.3727(5) 0.6123(3) 0.0537(16) Uani 0.490(6) 1 d PGU A 1
H32V H 0.6568 0.3642 0.6381 0.064 Uiso 0.490(6) 1 calc PR A 1
C33V C 0.5166(3) 0.3281(5) 0.6086(3) 0.0628(17) Uani 0.490(6) 1 d PGU A 1
H33V H 0.5010 0.2897 0.6320 0.075 Uiso 0.490(6) 1 calc PR A 1
C34V C 0.4466(2) 0.3407(4) 0.5700(3) 0.0642(16) Uani 0.490(6) 1 d PGU A 1
H34V H 0.3841 0.3109 0.5676 0.077 Uiso 0.490(6) 1 calc PR A 1
C35V C 0.4700(3) 0.3981(4) 0.5351(3) 0.0587(16) Uani 0.490(6) 1 d PGU A 1
H35V H 0.4232 0.4066 0.5093 0.070 Uiso 0.490(6) 1 calc PR A 1
C36V C 0.5634(3) 0.4427(4) 0.5388(3) 0.0524(15) Uani 0.490(6) 1 d PGU A 1
H36V H 0.5790 0.4811 0.5154 0.063 Uiso 0.490(6) 1 calc PR A 1
C31W C 0.6394(2) 0.4201(3) 0.5731(3) 0.0471(14) Uani 0.510(6) 1 d PGU A 2
C32W C 0.6102(3) 0.3240(3) 0.5646(4) 0.0499(16) Uani 0.510(6) 1 d PGU A 2
H32W H 0.6531 0.2921 0.5626 0.060 Uiso 0.510(6) 1 calc PR A 2
C33W C 0.5170(3) 0.2758(3) 0.5590(4) 0.0607(17) Uani 0.510(6) 1 d PGU A 2
H33W H 0.4974 0.2116 0.5533 0.073 Uiso 0.510(6) 1 calc PR A 2
C34W C 0.4529(2) 0.3236(3) 0.5618(3) 0.0649(16) Uani 0.510(6) 1 d PGU A 2
H34W H 0.3905 0.2914 0.5581 0.078 Uiso 0.510(6) 1 calc PR A 2
C35W C 0.4820(3) 0.4197(3) 0.5703(3) 0.0614(16) Uani 0.510(6) 1 d PGU A 2
H35W H 0.4392 0.4516 0.5723 0.074 Uiso 0.510(6) 1 calc PR A 2
C36W C 0.5753(3) 0.4679(3) 0.5759(3) 0.0538(15) Uani 0.510(6) 1 d PGU A 2
H36W H 0.5948 0.5321 0.5816 0.065 Uiso 0.510(6) 1 calc PR A 2
C37' C 0.9569(3) 0.6571(3) 0.7007(2) 0.0306(11) Uani 1 1 d . . .
C38' C 0.9825(4) 0.7127(4) 0.7722(3) 0.0399(13) Uani 1 1 d . . .
C39' C 1.0224(4) 0.6808(4) 0.8140(3) 0.0486(15) Uani 1 1 d . . .
H39' H 1.0358 0.6247 0.7978 0.058 Uiso 1 1 calc R . .
C40' C 1.0435(5) 0.7291(5) 0.8796(3) 0.0592(18) Uani 1 1 d . . .
H40' H 1.0716 0.7057 0.9068 0.071 Uiso 1 1 calc R . .
C41' C 1.0248(5) 0.8082(5) 0.9046(3) 0.069(2) Uani 1 1 d . . .
H41' H 1.0394 0.8404 0.9491 0.083 Uiso 1 1 calc R . .
C42' C 0.9833(6) 0.8427(5) 0.8640(4) 0.083(3) Uani 1 1 d . . .
H42' H 0.9692 0.8982 0.8810 0.099 Uiso 1 1 calc R . .
C43' C 0.9623(6) 0.7937(4) 0.7968(3) 0.065(2) Uani 1 1 d . . .
H43' H 0.9346 0.8170 0.7693 0.078 Uiso 1 1 calc R . .
N3 N 0.2512(8) 0.4237(7) 0.2568(6) 0.063(3) Uani 0.50 1 d PDU . .
C44 C 0.2780(10) 0.3660(8) 0.2628(6) 0.060(3) Uani 0.50 1 d PDU . .
C45 C 0.2852(11) 0.2684(9) 0.2560(8) 0.076(3) Uani 0.50 1 d PDU . .
H45A H 0.2831 0.2597 0.2959 0.114 Uiso 0.50 1 calc PR . .
H45B H 0.3432 0.2653 0.2458 0.114 Uiso 0.50 1 calc PR . .
H45C H 0.2340 0.2188 0.2222 0.114 Uiso 0.50 1 calc PR . .
N4 N 0.0975(7) 0.9363(7) 0.2111(5) 0.056(3) Uiso 0.50 1 d PU . .
C46 C 0.0602(8) 0.9791(8) 0.2404(5) 0.041(2) Uiso 0.50 1 d PU . .
C47 C 0.0088(7) 1.0254(7) 0.2740(4) 0.029(2) Uiso 0.50 1 d PU . .
H47A H -0.0413 1.0268 0.2443 0.043 Uiso 0.50 1 calc PR . .
H47B H 0.0481 1.0897 0.3012 0.043 Uiso 0.50 1 calc PR . .
H47C H -0.0165 0.9924 0.3000 0.043 Uiso 0.50 1 calc PR . .
N5X N 1.0380(18) 0.7519(18) 0.0737(13) 0.106(5) Uani 0.299(10) 1 d PDU B 1
C48X C 1.000(2) 0.804(2) 0.0681(16) 0.095(4) Uani 0.299(10) 1 d PDU B 1
C49X C 0.934(2) 0.860(3) 0.0580(18) 0.091(4) Uani 0.299(10) 1 d PDU B 1
H49A H 0.8757 0.8153 0.0283 0.137 Uiso 0.299(10) 1 calc PR B 1
H49B H 0.9623 0.9057 0.0409 0.137 Uiso 0.299(10) 1 calc PR B 1
H49C H 0.9224 0.8919 0.0986 0.137 Uiso 0.299(10) 1 calc PR B 1
N5Y N 1.026(2) 0.855(3) 0.0678(19) 0.096(4) Uani 0.209(10) 1 d PDU C 2
C48Y C 0.964(3) 0.878(4) 0.083(2) 0.093(4) Uani 0.209(10) 1 d PDU C 2
C49Y C 0.876(2) 0.903(3) 0.093(2) 0.087(4) Uani 0.209(10) 1 d PDU C 2
H49D H 0.8434 0.9031 0.0531 0.131 Uiso 0.209(10) 1 calc PR C 2
H49E H 0.8930 0.9651 0.1262 0.131 Uiso 0.209(10) 1 calc PR C 2
H49F H 0.8351 0.8561 0.1044 0.131 Uiso 0.209(10) 1 calc PR C 2
N5Z N 0.9050(10) 0.9637(9) -0.0160(6) 0.081(3) Uani 0.492(7) 1 d PDU D 3
C48Z C 0.9007(11) 0.9204(10) 0.0171(7) 0.076(3) Uani 0.492(7) 1 d PDU D 3
C49Z C 0.9024(15) 0.8752(14) 0.0676(9) 0.085(3) Uani 0.492(7) 1 d PDU D 3
H49G H 0.9646 0.8759 0.0818 0.127 Uiso 0.492(7) 1 calc PR D 3
H49H H 0.8599 0.8104 0.0490 0.127 Uiso 0.492(7) 1 calc PR D 3
H49I H 0.8839 0.9111 0.1039 0.127 Uiso 0.492(7) 1 calc PR D 3
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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O4 V1 O1 78.24(13) . . ?
O4 V1 O8 94.80(14) . . ?
O1 V1 O8 98.84(14) . . ?
O4 V1 N2 96.26(15) . . ?
O1 V1 N2 168.24(17) . . ?
O8 V1 N2 91.93(17) . . ?
O4 V1 N1 86.77(16) . . ?
O1 V1 N1 93.05(15) . . ?
O8 V1 N1 168.08(16) . . ?
N2 V1 N1 76.16(18) . . ?
O4 V1 Cl1 170.25(11) . . ?
O1 V1 Cl1 93.78(10) . . ?
O8 V1 Cl1 91.94(10) . . ?
N2 V1 Cl1 90.54(12) . . ?
N1 V1 Cl1 88.09(12) . . ?
O4 V1 V3 40.20(9) . . ?
O1 V1 V3 38.22(9) . . ?
O8 V1 V3 95.95(10) . . ?
N2 V1 V3 136.16(12) . . ?
N1 V1 V3 92.87(12) . . ?
Cl1 V1 V3 131.99(5) . . ?
O2 V2 O5 77.17(13) . . ?
O2 V2 O7 84.92(14) . 2_677 ?
O5 V2 O7 91.93(13) . 2_677 ?
O2 V2 O10 167.40(14) . . ?
O5 V2 O10 95.26(14) . . ?
O7 V2 O10 85.30(14) 2_677 . ?
O2 V2 O11 93.35(14) . . ?
O5 V2 O11 170.45(14) . . ?
O7 V2 O11 88.33(13) 2_677 . ?
O10 V2 O11 94.28(14) . . ?
O2 V2 Cl2 97.03(11) . . ?
O5 V2 Cl2 92.44(10) . . ?
O7 V2 Cl2 175.52(10) 2_677 . ?
O10 V2 Cl2 93.30(11) . . ?
O11 V2 Cl2 87.54(10) . . ?
O2 V2 V3 39.26(9) . . ?
O5 V2 V3 39.33(10) . . ?
O7 V2 V3 79.93(9) 2_677 . ?
O10 V2 V3 130.67(10) . . ?
O11 V2 V3 131.60(10) . . ?
Cl2 V2 V3 104.13(5) . . ?
O1 V3 O2 88.76(13) . . ?
O1 V3 O5 121.90(14) . . ?
O2 V3 O5 77.41(13) . . ?
O1 V3 O6 142.48(14) . . ?
O2 V3 O6 121.28(14) . . ?
O5 V3 O6 88.73(14) . . ?
O1 V3 O3 86.89(14) . . ?
O2 V3 O3 86.31(14) . . ?
O5 V3 O3 145.97(14) . . ?
O6 V3 O3 74.42(13) . . ?
O1 V3 O4 75.42(13) . . ?
O2 V3 O4 149.75(14) . . ?
O5 V3 O4 89.15(14) . . ?
O6 V3 O4 84.81(13) . . ?
O3 V3 O4 117.69(14) . . ?
O1 V3 V2 116.03(10) . . ?
O2 V3 V2 39.28(9) . . ?
O5 V3 V2 39.55(10) . . ?
O6 V3 V2 101.36(10) . . ?
O3 V3 V2 114.36(10) . . ?
O4 V3 V2 127.23(10) . . ?
O1 V3 V4 109.00(10) . . ?
O2 V3 V4 115.85(10) . . ?
O5 V3 V4 127.96(10) . . ?
O6 V3 V4 40.17(10) . . ?
O3 V3 V4 37.36(9) . . ?
O4 V3 V4 93.84(10) . . ?
V2 V3 V4 124.32(3) . . ?
O1 V3 V1 39.03(9) . . ?
O2 V3 V1 124.63(10) . . ?
O5 V3 V1 110.79(10) . . ?
O6 V3 V1 113.73(9) . . ?
O3 V3 V1 103.08(10) . . ?
O4 V3 V1 36.57(9) . . ?
V2 V3 V1 134.22(4) . . ?
V4 V3 V1 101.40(3) . . ?
O3 V4 O7 97.76(14) . . ?
O3 V4 O12 165.92(16) . . ?
O7 V4 O12 90.74(13) . . ?
O3 V4 O6 76.67(13) . . ?
O7 V4 O6 85.97(14) . . ?
O12 V4 O6 92.85(14) . . ?
O3 V4 O9 88.40(14) . . ?
O7 V4 O9 173.83(14) . . ?
O12 V4 O9 83.14(14) . . ?
O6 V4 O9 95.15(14) . . ?
O3 V4 O13 97.10(15) . . ?
O7 V4 O13 89.64(15) . . ?
O12 V4 O13 94.14(15) . . ?
O6 V4 O13 171.79(14) . . ?
O9 V4 O13 89.95(15) . . ?
O3 V4 V3 40.50(10) . . ?
O7 V4 V3 104.38(10) . . ?
O12 V4 V3 126.36(12) . . ?
O6 V4 V3 39.43(9) . . ?
O9 V4 V3 80.09(10) . . ?
O13 V4 V3 136.06(10) . . ?
C11 O1 V3 121.6(3) . . ?
C11 O1 V1 131.5(3) . . ?
V3 O1 V1 102.76(14) . . ?
C13 O2 V3 123.0(3) . . ?
C13 O2 V2 135.5(3) . . ?
V3 O2 V2 101.46(14) . . ?
C15 O3 V4 135.8(3) . . ?
C15 O3 V3 121.3(3) . . ?
V4 O3 V3 102.14(15) . . ?
C17 O4 V1 134.5(3) . . ?
C17 O4 V3 120.6(3) . . ?
V1 O4 V3 103.23(14) . . ?
C19 O5 V3 121.0(3) . . ?
C19 O5 V2 130.0(3) . . ?
V3 O5 V2 101.12(15) . . ?
C21 O6 V3 121.8(3) . . ?
C21 O6 V4 128.4(3) . . ?
V3 O6 V4 100.39(14) . . ?
V4 O7 V2 128.40(16) . 2_677 ?
C23 O8 V1 137.9(3) . . ?
C23 O9 V4 165.0(4) . . ?
C37 O10 V2 138.0(4) 2_677 . ?
C30 O11 V2 136.5(3) . . ?
C30 O12 V4 132.7(3) 2_677 . ?
C37 O13 V4 132.4(3) . . ?
C5 N1 C1 119.3(5) . . ?
C5 N1 V1 124.3(4) . . ?
C1 N1 V1 116.2(4) . . ?
C6 N2 C10 119.0(5) . . ?
C6 N2 V1 116.0(4) . . ?
C10 N2 V1 125.0(4) . . ?
N1 C1 C2 122.3(6) . . ?
N1 C1 C6 115.4(5) . . ?
C2 C1 C6 122.3(6) . . ?
C1 C2 C3 118.6(7) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 117.7(7) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 121.6(6) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N2 C6 C7 120.7(6) . . ?
N2 C6 C1 115.6(5) . . ?
C7 C6 C1 123.7(6) . . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.4(6) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 118.6(7) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 121.8(7) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O1 C11 C16 110.1(4) . . ?
O1 C11 C12 109.0(4) . . ?
C16 C11 C12 111.5(4) . . ?
O1 C11 H11 108.7 . . ?
C16 C11 H11 108.7 . . ?
C12 C11 H11 108.7 . . ?
C13 C12 C11 112.2(4) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O2 C13 C12 109.4(4) . . ?
O2 C13 C14 109.4(4) . . ?
C12 C13 C14 111.0(4) . . ?
O2 C13 H13 109.0 . . ?
C12 C13 H13 109.0 . . ?
C14 C13 H13 109.0 . . ?
C15 C14 C13 112.5(4) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
O3 C15 C16 109.2(4) . . ?
O3 C15 C14 109.9(4) . . ?
C16 C15 C14 110.7(4) . . ?
O3 C15 H15 109.0 . . ?
C16 C15 H15 109.0 . . ?
C14 C15 H15 109.0 . . ?
C15 C16 C11 113.2(4) . . ?
C15 C16 H16A 108.9 . . ?
C11 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C11 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
O4 C17 C18 110.7(4) . . ?
O4 C17 C22 107.6(4) . . ?
C18 C17 C22 111.1(4) . . ?
O4 C17 H17 109.1 . . ?
C18 C17 H17 109.1 . . ?
C22 C17 H17 109.1 . . ?
C19 C18 C17 114.0(4) . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O5 C19 C18 109.6(4) . . ?
O5 C19 C20 110.1(4) . . ?
C18 C19 C20 110.7(4) . . ?
O5 C19 H19 108.8 . . ?
C18 C19 H19 108.8 . . ?
C20 C19 H19 108.8 . . ?
C21 C20 C19 112.7(4) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
O6 C21 C20 109.7(4) . . ?
O6 C21 C22 111.2(4) . . ?
C20 C21 C22 110.7(5) . . ?
O6 C21 H21 108.4 . . ?
C20 C21 H21 108.4 . . ?
C22 C21 H21 108.4 . . ?
C17 C22 C21 111.9(4) . . ?
C17 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O9 C23 O8 125.0(5) . . ?
O9 C23 C24 118.1(5) . . ?
O8 C23 C24 116.9(4) . . ?
C25 C24 C29 118.7(6) . . ?
C25 C24 C23 121.1(5) . . ?
C29 C24 C23 120.1(5) . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 121.6(7) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 118.2(8) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C28 C29 C24 121.5(6) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
O11 C30 O12 126.5(4) . 2_677 ?
O11 C30 C31 117.0(4) . . ?
O12 C30 C31 116.5(5) 2_677 . ?
C36 C31 C32 119.4(5) . . ?
C36 C31 C30 121.0(4) . . ?
C32 C31 C30 119.5(5) . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 120.7(5) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
O10 C37 O13 125.8(5) 2_677 . ?
O10 C37 C38 115.8(5) 2_677 . ?
O13 C37 C38 118.4(5) . . ?
C43 C38 C39 121.0(6) . . ?
C43 C38 C37 119.5(5) . . ?
C39 C38 C37 119.5(6) . . ?
C38 C39 C40 118.9(6) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C41 C40 C39 119.9(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 120.3(7) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.7(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C38 C43 C42 120.0(7) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
O4' V1' O8' 93.32(14) . . ?
O4' V1' O1' 77.67(12) . . ?
O8' V1' O1' 99.31(14) . . ?
O4' V1' N1' 87.66(14) . . ?
O8' V1' N1' 167.02(15) . . ?
O1' V1' N1' 93.55(15) . . ?
O4' V1' N2' 98.11(14) . . ?
O8' V1' N2' 90.64(15) . . ?
O1' V1' N2' 169.36(15) . . ?
N1' V1' N2' 76.41(15) . . ?
O4' V1' Cl1' 170.80(10) . . ?
O8' V1' Cl1' 91.94(10) . . ?
O1' V1' Cl1' 94.03(9) . . ?
N1' V1' Cl1' 88.92(11) . . ?
N2' V1' Cl1' 89.37(11) . . ?
O4' V1' V3' 39.65(9) . . ?
O8' V1' V3' 95.79(10) . . ?
O1' V1' V3' 38.14(8) . . ?
N1' V1' V3' 93.22(11) . . ?
N2' V1' V3' 137.45(11) . . ?
Cl1' V1' V3' 132.17(5) . . ?
O2' V2' O7' 86.92(15) . 2_766 ?
O2' V2' O5' 77.17(13) . . ?
O7' V2' O5' 91.20(13) 2_766 . ?
O2' V2' O10' 169.95(14) . . ?
O7' V2' O10' 86.87(13) 2_766 . ?
O5' V2' O10' 95.08(14) . . ?
O2' V2' O11' 95.29(14) . . ?
O7' V2' O11' 89.94(13) 2_766 . ?
O5' V2' O11' 172.30(13) . . ?
O10' V2' O11' 92.59(14) . . ?
O2' V2' Cl2' 96.05(12) . . ?
O7' V2' Cl2' 176.24(10) 2_766 . ?
O5' V2' Cl2' 91.71(10) . . ?
O10' V2' Cl2' 90.51(10) . . ?
O11' V2' Cl2' 87.49(10) . . ?
O2' V2' V3' 40.04(10) . . ?
O7' V2' V3' 78.27(9) 2_766 . ?
O5' V2' V3' 39.54(9) . . ?
O10' V2' V3' 130.62(11) . . ?
O11' V2' V3' 133.58(10) . . ?
Cl2' V2' V3' 105.49(5) . . ?
O1' V3' O5' 127.78(14) . . ?
O1' V3' O2' 87.44(14) . . ?
O5' V3' O2' 76.77(13) . . ?
O1' V3' O3' 87.78(14) . . ?
O5' V3' O3' 138.51(15) . . ?
O2' V3' O3' 85.53(15) . . ?
O1' V3' O6' 139.17(14) . . ?
O5' V3' O6' 87.14(13) . . ?
O2' V3' O6' 125.02(15) . . ?
O3' V3' O6' 72.79(12) . . ?
O1' V3' O4' 75.96(12) . . ?
O5' V3' O4' 89.05(13) . . ?
O2' V3' O4' 144.73(15) . . ?
O3' V3' O4' 123.86(14) . . ?
O6' V3' O4' 85.51(13) . . ?
O1' V3' V2' 119.27(10) . . ?
O5' V3' V2' 40.31(9) . . ?
O2' V3' V2' 38.85(9) . . ?
O3' V3' V2' 107.52(11) . . ?
O6' V3' V2' 100.96(10) . . ?
O4' V3' V2' 127.47(9) . . ?
O1' V3' V4' 106.88(11) . . ?
O5' V3' V4' 124.61(9) . . ?
O2' V3' V4' 117.96(12) . . ?
O3' V3' V4' 37.63(9) . . ?
O6' V3' V4' 39.13(9) . . ?
O4' V3' V4' 96.75(9) . . ?
V2' V3' V4' 120.90(3) . . ?
O1' V3' V1' 39.13(9) . . ?
O5' V3' V1' 113.52(9) . . ?
O2' V3' V1' 121.57(11) . . ?
O3' V3' V1' 107.76(11) . . ?
O6' V3' V1' 113.13(10) . . ?
O4' V3' V1' 36.94(8) . . ?
V2' V3' V1' 136.54(3) . . ?
V4' V3' V1' 102.55(3) . . ?
O3' V4' O7' 95.48(14) . . ?
O3' V4' O6' 75.97(13) . . ?
O7' V4' O6' 91.24(13) . . ?
O3' V4' O12' 169.06(14) . . ?
O7' V4' O12' 91.21(13) . . ?
O6' V4' O12' 95.28(13) . . ?
O3' V4' O13' 95.43(15) . . ?
O7' V4' O13' 89.16(13) . . ?
O6' V4' O13' 171.39(14) . . ?
O12' V4' O13' 93.31(14) . . ?
O3' V4' O9' 90.35(16) . . ?
O7' V4' O9' 173.07(14) . . ?
O6' V4' O9' 93.81(14) . . ?
O12' V4' O9' 83.60(15) . . ?
O13' V4' O9' 86.56(14) . . ?
O3' V4' V3' 39.92(10) . . ?
O7' V4' V3' 108.18(9) . . ?
O6' V4' V3' 40.27(9) . . ?
O12' V4' V3' 129.47(10) . . ?
O13' V4' V3' 131.79(10) . . ?
O9' V4' V3' 78.72(10) . . ?
C11' O1' V3' 122.5(3) . . ?
C11' O1' V1' 132.2(3) . . ?
V3' O1' V1' 102.73(14) . . ?
C13' O2' V2' 135.3(3) . . ?
C13' O2' V3' 122.5(3) . . ?
V2' O2' V3' 101.11(15) . . ?
C15' O3' V4' 132.9(3) . . ?
C15' O3' V3' 121.8(3) . . ?
V4' O3' V3' 102.45(14) . . ?
C17' O4' V1' 134.7(3) . . ?
C17' O4' V3' 121.4(3) . . ?
V1' O4' V3' 103.41(13) . . ?
C19' O5' V3' 122.0(3) . . ?
C19' O5' V2' 131.3(3) . . ?
V3' O5' V2' 100.16(13) . . ?
C21' O6' V4' 129.8(3) . . ?
C21' O6' V3' 121.6(3) . . ?
V4' O6' V3' 100.60(13) . . ?
V4' O7' V2' 127.23(16) . 2_766 ?
C23' O8' V1' 140.6(3) . . ?
C23' O9' V4' 173.3(4) . . ?
C30' O10' V2' 135.7(3) . . ?
C37' O11' V2' 135.5(3) . . ?
C37' O12' V4' 135.0(3) 2_766 . ?
C30' O13' V4' 134.3(3) 2_766 . ?
C5' N1' C1' 118.7(4) . . ?
C5' N1' V1' 124.7(3) . . ?
C1' N1' V1' 116.5(3) . . ?
C10' N2' C6' 118.9(4) . . ?
C10' N2' V1' 124.9(4) . . ?
C6' N2' V1' 115.7(3) . . ?
N1' C1' C2' 121.4(5) . . ?
N1' C1' C6' 115.3(4) . . ?
C2' C1' C6' 123.3(5) . . ?
C3' C2' C1' 119.4(5) . . ?
C3' C2' H2' 120.3 . . ?
C1' C2' H2' 120.3 . . ?
C2' C3' C4' 119.1(5) . . ?
C2' C3' H3' 120.5 . . ?
C4' C3' H3' 120.5 . . ?
C3' C4' C5' 119.4(5) . . ?
C3' C4' H4' 120.3 . . ?
C5' C4' H4' 120.3 . . ?
N1' C5' C4' 122.0(5) . . ?
N1' C5' H5' 119.0 . . ?
C4' C5' H5' 119.0 . . ?
N2' C6' C7' 120.5(5) . . ?
N2' C6' C1' 115.6(4) . . ?
C7' C6' C1' 123.9(5) . . ?
C8' C7' C6' 119.9(6) . . ?
C8' C7' H7' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C7' C8' C9' 119.0(5) . . ?
C7' C8' H8' 120.5 . . ?
C9' C8' H8' 120.5 . . ?
C10' C9' C8' 118.9(6) . . ?
C10' C9' H9' 120.5 . . ?
C8' C9' H9' 120.5 . . ?
N2' C10' C9' 122.7(6) . . ?
N2' C10' H10' 118.6 . . ?
C9' C10' H10' 118.6 . . ?
O1' C11' C16' 110.8(4) . . ?
O1' C11' C12' 109.7(4) . . ?
C16' C11' C12' 110.8(4) . . ?
O1' C11' H11' 108.5 . . ?
C16' C11' H11' 108.5 . . ?
C12' C11' H11' 108.5 . . ?
C11' C12' C13' 111.6(4) . . ?
C11' C12' H12C 109.3 . . ?
C13' C12' H12C 109.3 . . ?
C11' C12' H12D 109.3 . . ?
C13' C12' H12D 109.3 . . ?
H12C C12' H12D 108.0 . . ?
O2' C13' C14' 110.2(4) . . ?
O2' C13' C12' 108.6(4) . . ?
C14' C13' C12' 110.7(4) . . ?
O2' C13' H13' 109.1 . . ?
C14' C13' H13' 109.1 . . ?
C12' C13' H13' 109.1 . . ?
C13' C14' C15' 112.4(4) . . ?
C13' C14' H14C 109.1 . . ?
C15' C14' H14C 109.1 . . ?
C13' C14' H14D 109.1 . . ?
C15' C14' H14D 109.1 . . ?
H14C C14' H14D 107.8 . . ?
O3' C15' C16' 110.2(4) . . ?
O3' C15' C14' 108.6(4) . . ?
C16' C15' C14' 111.8(4) . . ?
O3' C15' H15' 108.7 . . ?
C16' C15' H15' 108.7 . . ?
C14' C15' H15' 108.7 . . ?
C11' C16' C15' 112.8(4) . . ?
C11' C16' H16C 109.0 . . ?
C15' C16' H16C 109.0 . . ?
C11' C16' H16D 109.0 . . ?
C15' C16' H16D 109.0 . . ?
H16C C16' H16D 107.8 . . ?
O4' C17' C18' 109.7(4) . . ?
O4' C17' C22' 108.7(4) . . ?
C18' C17' C22' 111.0(4) . . ?
O4' C17' H17' 109.2 . . ?
C18' C17' H17' 109.2 . . ?
C22' C17' H17' 109.2 . . ?
C17' C18' C19' 113.4(4) . . ?
C17' C18' H18C 108.9 . . ?
C19' C18' H18C 108.9 . . ?
C17' C18' H18D 108.9 . . ?
C19' C18' H18D 108.9 . . ?
H18C C18' H18D 107.7 . . ?
O5' C19' C18' 109.1(4) . . ?
O5' C19' C20' 110.6(4) . . ?
C18' C19' C20' 110.9(4) . . ?
O5' C19' H19' 108.7 . . ?
C18' C19' H19' 108.7 . . ?
C20' C19' H19' 108.7 . . ?
C21' C20' C19' 111.9(4) . . ?
C21' C20' H20C 109.2 . . ?
C19' C20' H20C 109.2 . . ?
C21' C20' H20D 109.2 . . ?
C19' C20' H20D 109.2 . . ?
H20C C20' H20D 107.9 . . ?
O6' C21' C20' 109.4(4) . . ?
O6' C21' C22' 111.0(4) . . ?
C20' C21' C22' 111.3(4) . . ?
O6' C21' H21' 108.3 . . ?
C20' C21' H21' 108.3 . . ?
C22' C21' H21' 108.3 . . ?
C21' C22' C17' 112.3(4) . . ?
C21' C22' H22C 109.1 . . ?
C17' C22' H22C 109.1 . . ?
C21' C22' H22D 109.1 . . ?
C17' C22' H22D 109.1 . . ?
H22C C22' H22D 107.9 . . ?
O9' C23' O8' 124.0(4) . . ?
O9' C23' C24' 120.1(5) . . ?
O8' C23' C24' 115.9(4) . . ?
C29' C24' C25' 120.1(5) . . ?
C29' C24' C23' 119.9(5) . . ?
C25' C24' C23' 119.9(5) . . ?
C24' C25' C26' 120.2(6) . . ?
C24' C25' H25' 119.9 . . ?
C26' C25' H25' 119.9 . . ?
C27' C26' C25' 119.2(7) . . ?
C27' C26' H26' 120.4 . . ?
C25' C26' H26' 120.4 . . ?
C26' C27' C28' 121.3(7) . . ?
C26' C27' H27' 119.4 . . ?
C28' C27' H27' 119.4 . . ?
C27' C28' C29' 119.8(7) . . ?
C27' C28' H28' 120.1 . . ?
C29' C28' H28' 120.1 . . ?
C24' C29' C28' 119.4(7) . . ?
C24' C29' H29' 120.3 . . ?
C28' C29' H29' 120.3 . . ?
O13' C30' O10' 126.4(4) 2_766 . ?
O13' C30' C31W 114.9(4) 2_766 . ?
O10' C30' C31W 118.7(4) . . ?
O13' C30' C31V 120.3(4) 2_766 . ?
O10' C30' C31V 113.2(4) . . ?
C31W C30' C31V 7.5 . . ?
C32V C31V C36V 120.0 . . ?
C32V C31V C30' 118.6(3) . . ?
C36V C31V C30' 121.3(3) . . ?
C31V C32V C33V 120.0 . . ?
C31V C32V H32V 120.0 . . ?
C33V C32V H32V 120.0 . . ?
C32V C33V C34V 120.0 . . ?
C32V C33V H33V 120.0 . . ?
C34V C33V H33V 120.0 . . ?
C33V C34V C35V 120.0 . . ?
C33V C34V H34V 120.0 . . ?
C35V C34V H34V 120.0 . . ?
C36V C35V C34V 120.0 . . ?
C36V C35V H35V 120.0 . . ?
C34V C35V H35V 120.0 . . ?
C35V C36V C31V 120.0 . . ?
C35V C36V H36V 120.0 . . ?
C31V C36V H36V 120.0 . . ?
C36W C31W C32W 120.0 . . ?
C36W C31W C30' 118.1(3) . . ?
C32W C31W C30' 121.9(3) . . ?
C33W C32W C31W 120.0 . . ?
C33W C32W H32W 120.0 . . ?
C31W C32W H32W 120.0 . . ?
C34W C33W C32W 120.0 . . ?
C34W C33W H33W 120.0 . . ?
C32W C33W H33W 120.0 . . ?
C33W C34W C35W 120.0 . . ?
C33W C34W H34W 120.0 . . ?
C35W C34W H34W 120.0 . . ?
C36W C35W C34W 120.0 . . ?
C36W C35W H35W 120.0 . . ?
C34W C35W H35W 120.0 . . ?
C35W C36W C31W 120.0 . . ?
C35W C36W H36W 120.0 . . ?
C31W C36W H36W 120.0 . . ?
O12' C37' O11' 125.9(5) 2_766 . ?
O12' C37' C38' 115.7(5) 2_766 . ?
O11' C37' C38' 118.4(5) . . ?
C43' C38' C39' 118.2(5) . . ?
C43' C38' C37' 120.7(6) . . ?
C39' C38' C37' 121.0(5) . . ?
C38' C39' C40' 121.7(6) . . ?
C38' C39' H39' 119.1 . . ?
C40' C39' H39' 119.1 . . ?
C41' C40' C39' 121.1(7) . . ?
C41' C40' H40' 119.4 . . ?
C39' C40' H40' 119.4 . . ?
C40' C41' C42' 119.2(6) . . ?
C40' C41' H41' 120.4 . . ?
C42' C41' H41' 120.4 . . ?
C41' C42' C43' 119.8(7) . . ?
C41' C42' H42' 120.1 . . ?
C43' C42' H42' 120.1 . . ?
C38' C43' C42' 120.0(7) . . ?
C38' C43' H43' 120.0 . . ?
C42' C43' H43' 120.0 . . ?
N3 C44 C45 162.2(16) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C47 175.7(13) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N5X C48X C49X 170(3) . . ?
C48X C49X H49A 109.5 . . ?
C48X C49X H49B 109.5 . . ?
H49A C49X H49B 109.5 . . ?
C48X C49X H49C 109.5 . . ?
H49A C49X H49C 109.5 . . ?
H49B C49X H49C 109.5 . . ?
N5Y C48Y C49Y 172(5) . . ?
C48Y C49Y H49D 109.5 . . ?
C48Y C49Y H49E 109.5 . . ?
H49D C49Y H49E 109.5 . . ?
C48Y C49Y H49F 109.5 . . ?
H49D C49Y H49F 109.5 . . ?
H49E C49Y H49F 109.5 . . ?
N5Z C48Z C49Z 172.9(18) . . ?
C48Z C49Z H49G 109.5 . . ?
C48Z C49Z H49H 109.5 . . ?
H49G C49Z H49H 109.5 . . ?
C48Z C49Z H49I 109.5 . . ?
H49G C49Z H49I 109.5 . . ?
H49H C49Z H49I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O4 1.896(3) . ?
V1 O1 2.000(3) . ?
V1 O8 2.016(4) . ?
V1 N2 2.115(4) . ?
V1 N1 2.116(4) . ?
V1 Cl1 2.3126(14) . ?
V1 V3 3.0983(11) . ?
V2 O2 1.970(3) . ?
V2 O5 1.979(3) . ?
V2 O7 2.002(3) 2_677 ?
V2 O10 2.011(4) . ?
V2 O11 2.023(3) . ?
V2 Cl2 2.3485(15) . ?
V2 V3 3.0495(11) . ?
V3 O1 1.965(3) . ?
V3 O2 1.969(3) . ?
V3 O5 1.970(3) . ?
V3 O6 1.987(3) . ?
V3 O3 2.044(3) . ?
V3 O4 2.054(3) . ?
V3 V4 3.0775(12) . ?
V4 O3 1.910(3) . ?
V4 O7 1.917(3) . ?
V4 O12 2.018(3) . ?
V4 O6 2.019(3) . ?
V4 O9 2.036(3) . ?
V4 O13 2.052(4) . ?
O1 C11 1.443(5) . ?
O2 C13 1.435(5) . ?
O3 C15 1.425(6) . ?
O4 C17 1.439(6) . ?
O5 C19 1.440(6) . ?
O6 C21 1.427(6) . ?
O7 V2 2.002(3) 2_677 ?
O8 C23 1.268(6) . ?
O9 C23 1.230(6) . ?
O10 C37 1.245(6) 2_677 ?
O11 C30 1.246(6) . ?
O12 C30 1.262(6) 2_677 ?
O13 C37 1.278(6) . ?
N1 C5 1.333(7) . ?
N1 C1 1.340(7) . ?
N2 C6 1.340(7) . ?
N2 C10 1.342(7) . ?
C1 C2 1.354(9) . ?
C1 C6 1.456(8) . ?
C2 C3 1.374(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.373(8) . ?
C7 C8 1.364(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.509(7) . ?
C11 C12 1.541(7) . ?
C11 H11 0.9800 . ?
C12 C13 1.504(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.531(7) . ?
C13 H13 0.9800 . ?
C14 C15 1.525(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.506(7) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.510(7) . ?
C17 C22 1.519(7) . ?
C17 H17 0.9800 . ?
C18 C19 1.508(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.520(7) . ?
C19 H19 0.9800 . ?
C20 C21 1.508(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.521(7) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.497(7) . ?
C24 C25 1.384(8) . ?
C24 C29 1.385(8) . ?
C25 C26 1.367(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O12 1.262(6) 2_677 ?
C30 C31 1.498(7) . ?
C31 C36 1.375(7) . ?
C31 C32 1.389(7) . ?
C32 C33 1.363(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.370(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O10 1.245(6) 2_677 ?
C37 C38 1.514(8) . ?
C38 C43 1.377(9) . ?
C38 C39 1.393(8) . ?
C39 C40 1.403(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.395(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.397(9) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
V1' O4' 1.904(3) . ?
V1' O8' 1.980(3) . ?
V1' O1' 1.994(3) . ?
V1' N1' 2.110(4) . ?
V1' N2' 2.124(4) . ?
V1' Cl1' 2.3313(14) . ?
V1' V3' 3.0821(11) . ?
V2' O2' 1.944(3) . ?
V2' O7' 1.988(3) 2_766 ?
V2' O5' 1.999(3) . ?
V2' O10' 2.020(3) . ?
V2' O11' 2.045(4) . ?
V2' Cl2' 2.3528(15) . ?
V2' V3' 3.0415(11) . ?
V3' O1' 1.951(3) . ?
V3' O5' 1.967(3) . ?
V3' O2' 1.994(3) . ?
V3' O3' 2.016(3) . ?
V3' O6' 2.018(3) . ?
V3' O4' 2.022(3) . ?
V3' V4' 3.0682(11) . ?
V4' O3' 1.919(3) . ?
V4' O7' 1.921(3) . ?
V4' O6' 1.970(3) . ?
V4' O12' 2.000(3) . ?
V4' O13' 2.033(3) . ?
V4' O9' 2.038(4) . ?
O1' C11' 1.426(5) . ?
O2' C13' 1.432(6) . ?
O3' C15' 1.419(5) . ?
O4' C17' 1.439(5) . ?
O5' C19' 1.432(5) . ?
O6' C21' 1.438(5) . ?
O7' V2' 1.988(3) 2_766 ?
O8' C23' 1.258(6) . ?
O9' C23' 1.233(6) . ?
O10' C30' 1.257(6) . ?
O11' C37' 1.247(6) . ?
O12' C37' 1.244(6) 2_766 ?
O13' C30' 1.241(6) 2_766 ?
N1' C5' 1.343(6) . ?
N1' C1' 1.353(6) . ?
N2' C10' 1.324(6) . ?
N2' C6' 1.352(6) . ?
C1' C2' 1.387(7) . ?
C1' C6' 1.452(7) . ?
C2' C3' 1.373(7) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.378(8) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.379(7) . ?
C4' H4' 0.9300 . ?
C5' H5' 0.9300 . ?
C6' C7' 1.383(7) . ?
C7' C8' 1.355(8) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.380(9) . ?
C8' H8' 0.9300 . ?
C9' C10' 1.361(8) . ?
C9' H9' 0.9300 . ?
C10' H10' 0.9300 . ?
C11' C16' 1.499(7) . ?
C11' C12' 1.520(7) . ?
C11' H11' 0.9800 . ?
C12' C13' 1.542(7) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13' C14' 1.502(8) . ?
C13' H13' 0.9800 . ?
C14' C15' 1.513(8) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' C16' 1.499(7) . ?
C15' H15' 0.9800 . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' C18' 1.515(7) . ?
C17' C22' 1.527(7) . ?
C17' H17' 0.9800 . ?
C18' C19' 1.517(7) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19' C20' 1.530(7) . ?
C19' H19' 0.9800 . ?
C20' C21' 1.504(7) . ?
C20' H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C21' C22' 1.506(7) . ?
C21' H21' 0.9800 . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23' C24' 1.507(7) . ?
C24' C29' 1.365(8) . ?
C24' C25' 1.384(8) . ?
C25' C26' 1.393(8) . ?
C25' H25' 0.9300 . ?
C26' C27' 1.356(11) . ?
C26' H26' 0.9300 . ?
C27' C28' 1.370(11) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.400(9) . ?
C28' H28' 0.9300 . ?
C29' H29' 0.9300 . ?
C30' O13' 1.241(6) 2_766 ?
C30' C31W 1.458(5) . ?
C30' C31V 1.530(5) . ?
C31V C32V 1.3900 . ?
C31V C36V 1.3900 . ?
C32V C33V 1.3900 . ?
C32V H32V 0.9300 . ?
C33V C34V 1.3900 . ?
C33V H33V 0.9300 . ?
C34V C35V 1.3900 . ?
C34V H34V 0.9300 . ?
C35V C36V 1.3900 . ?
C35V H35V 0.9300 . ?
C36V H36V 0.9300 . ?
C31W C36W 1.3900 . ?
C31W C32W 1.3901 . ?
C32W C33W 1.3900 . ?
C32W H32W 0.9300 . ?
C33W C34W 1.3900 . ?
C33W H33W 0.9300 . ?
C34W C35W 1.3900 . ?
C34W H34W 0.9300 . ?
C35W C36W 1.3899 . ?
C35W H35W 0.9300 . ?
C36W H36W 0.9300 . ?
C37' O12' 1.244(6) 2_766 ?
C37' C38' 1.500(7) . ?
C38' C43' 1.353(8) . ?
C38' C39' 1.358(8) . ?
C39' C40' 1.372(8) . ?
C39' H39' 0.9300 . ?
C40' C41' 1.316(10) . ?
C40' H40' 0.9300 . ?
C41' C42' 1.378(11) . ?
C41' H41' 0.9300 . ?
C42' C43' 1.405(9) . ?
C42' H42' 0.9300 . ?
C43' H43' 0.9300 . ?
N3 C44 1.132(8) . ?
C44 C45 1.528(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
N4 C46 1.116(13) . ?
C46 C47 1.360(14) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N5X C48X 1.162(9) . ?
C48X C49X 1.546(9) . ?
C49X H49A 0.9600 . ?
C49X H49B 0.9600 . ?
C49X H49C 0.9600 . ?
N5Y C48Y 1.162(9) . ?
C48Y C49Y 1.542(9) . ?
C49Y H49D 0.9600 . ?
C49Y H49E 0.9600 . ?
C49Y H49F 0.9600 . ?
N5Z C48Z 1.163(8) . ?
C48Z C49Z 1.532(8) . ?
C49Z H49G 0.9600 . ?
C49Z H49H 0.9600 . ?
C49Z H49I 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 V2 V3 O1 -50.58(19) . . . . ?
O5 V2 V3 O1 109.41(18) . . . . ?
O7 V2 V3 O1 -144.89(15) 2_677 . . . ?
O10 V2 V3 O1 140.31(18) . . . . ?
O11 V2 V3 O1 -66.27(17) . . . . ?
Cl2 V2 V3 O1 33.18(12) . . . . ?
O5 V2 V3 O2 160.0(2) . . . . ?
O7 V2 V3 O2 -94.31(18) 2_677 . . . ?
O10 V2 V3 O2 -169.1(2) . . . . ?
O11 V2 V3 O2 -15.7(2) . . . . ?
Cl2 V2 V3 O2 83.77(16) . . . . ?
O2 V2 V3 O5 -160.0(2) . . . . ?
O7 V2 V3 O5 105.70(18) 2_677 . . . ?
O10 V2 V3 O5 30.9(2) . . . . ?
O11 V2 V3 O5 -175.7(2) . . . . ?
Cl2 V2 V3 O5 -76.23(15) . . . . ?
O2 V2 V3 O6 126.21(19) . . . . ?
O5 V2 V3 O6 -73.80(18) . . . . ?
O7 V2 V3 O6 31.89(14) 2_677 . . . ?
O10 V2 V3 O6 -42.90(18) . . . . ?
O11 V2 V3 O6 110.52(16) . . . . ?
Cl2 V2 V3 O6 -150.03(11) . . . . ?
O2 V2 V3 O3 48.32(18) . . . . ?
O5 V2 V3 O3 -151.69(18) . . . . ?
O7 V2 V3 O3 -46.00(14) 2_677 . . . ?
O10 V2 V3 O3 -120.79(17) . . . . ?
O11 V2 V3 O3 32.63(17) . . . . ?
Cl2 V2 V3 O3 132.08(11) . . . . ?
O2 V2 V3 O4 -141.68(19) . . . . ?
O5 V2 V3 O4 18.31(18) . . . . ?
O7 V2 V3 O4 124.00(15) 2_677 . . . ?
O10 V2 V3 O4 49.21(19) . . . . ?
O11 V2 V3 O4 -157.37(17) . . . . ?
Cl2 V2 V3 O4 -57.92(13) . . . . ?
O2 V2 V3 V4 89.96(16) . . . . ?
O5 V2 V3 V4 -110.05(15) . . . . ?
O7 V2 V3 V4 -4.36(10) 2_677 . . . ?
O10 V2 V3 V4 -79.15(15) . . . . ?
O11 V2 V3 V4 74.27(13) . . . . ?
Cl2 V2 V3 V4 173.72(5) . . . . ?
O2 V2 V3 V1 -93.60(16) . . . . ?
O5 V2 V3 V1 66.39(15) . . . . ?
O7 V2 V3 V1 172.09(10) 2_677 . . . ?
O10 V2 V3 V1 97.29(15) . . . . ?
O11 V2 V3 V1 -109.29(13) . . . . ?
Cl2 V2 V3 V1 -9.83(7) . . . . ?
O4 V1 V3 O1 -172.9(2) . . . . ?
O8 V1 V3 O1 96.75(19) . . . . ?
N2 V1 V3 O1 -164.2(3) . . . . ?
N1 V1 V3 O1 -91.3(2) . . . . ?
Cl1 V1 V3 O1 -1.28(16) . . . . ?
O4 V1 V3 O2 -146.2(2) . . . . ?
O1 V1 V3 O2 26.6(2) . . . . ?
O8 V1 V3 O2 123.39(16) . . . . ?
N2 V1 V3 O2 -137.6(2) . . . . ?
N1 V1 V3 O2 -64.65(17) . . . . ?
Cl1 V1 V3 O2 25.35(14) . . . . ?
O4 V1 V3 O5 -57.43(18) . . . . ?
O1 V1 V3 O5 115.43(19) . . . . ?
O8 V1 V3 O5 -147.83(14) . . . . ?
N2 V1 V3 O5 -48.8(2) . . . . ?
N1 V1 V3 O5 24.14(16) . . . . ?
Cl1 V1 V3 O5 114.14(12) . . . . ?
O4 V1 V3 O6 40.67(19) . . . . ?
O1 V1 V3 O6 -146.47(19) . . . . ?
O8 V1 V3 O6 -49.73(15) . . . . ?
N2 V1 V3 O6 49.3(2) . . . . ?
N1 V1 V3 O6 122.24(16) . . . . ?
Cl1 V1 V3 O6 -147.76(12) . . . . ?
O4 V1 V3 O3 119.19(18) . . . . ?
O1 V1 V3 O3 -67.96(18) . . . . ?
O8 V1 V3 O3 28.79(14) . . . . ?
N2 V1 V3 O3 127.8(2) . . . . ?
N1 V1 V3 O3 -159.25(15) . . . . ?
Cl1 V1 V3 O3 -69.24(11) . . . . ?
O1 V1 V3 O4 172.9(2) . . . . ?
O8 V1 V3 O4 -90.40(18) . . . . ?
N2 V1 V3 O4 8.7(2) . . . . ?
N1 V1 V3 O4 81.6(2) . . . . ?
Cl1 V1 V3 O4 171.57(17) . . . . ?
O4 V1 V3 V2 -96.05(16) . . . . ?
O1 V1 V3 V2 76.81(16) . . . . ?
O8 V1 V3 V2 173.56(10) . . . . ?
N2 V1 V3 V2 -87.4(2) . . . . ?
N1 V1 V3 V2 -14.48(13) . . . . ?
Cl1 V1 V3 V2 75.53(8) . . . . ?
O4 V1 V3 V4 80.96(16) . . . . ?
O1 V1 V3 V4 -106.19(16) . . . . ?
O8 V1 V3 V4 -9.44(10) . . . . ?
N2 V1 V3 V4 89.6(2) . . . . ?
N1 V1 V3 V4 162.53(12) . . . . ?
Cl1 V1 V3 V4 -107.47(6) . . . . ?
O1 V3 V4 O3 56.93(19) . . . . ?
O2 V3 V4 O3 -41.20(19) . . . . ?
O5 V3 V4 O3 -135.3(2) . . . . ?
O6 V3 V4 O3 -149.9(2) . . . . ?
O4 V3 V4 O3 132.82(18) . . . . ?
V2 V3 V4 O3 -85.91(16) . . . . ?
V1 V3 V4 O3 96.68(16) . . . . ?
O1 V3 V4 O7 142.02(14) . . . . ?
O2 V3 V4 O7 43.90(15) . . . . ?
O5 V3 V4 O7 -50.16(17) . . . . ?
O6 V3 V4 O7 -64.79(17) . . . . ?
O3 V3 V4 O7 85.10(19) . . . . ?
O4 V3 V4 O7 -142.08(14) . . . . ?
V2 V3 V4 O7 -0.82(11) . . . . ?
V1 V3 V4 O7 -178.22(11) . . . . ?
O1 V3 V4 O12 -116.13(16) . . . . ?
O2 V3 V4 O12 145.74(16) . . . . ?
O5 V3 V4 O12 51.69(18) . . . . ?
O6 V3 V4 O12 37.06(18) . . . . ?
O3 V3 V4 O12 -173.1(2) . . . . ?
O4 V3 V4 O12 -40.23(16) . . . . ?
V2 V3 V4 O12 101.03(13) . . . . ?
V1 V3 V4 O12 -76.37(13) . . . . ?
O1 V3 V4 O6 -153.18(17) . . . . ?
O2 V3 V4 O6 108.69(18) . . . . ?
O5 V3 V4 O6 14.63(19) . . . . ?
O3 V3 V4 O6 149.9(2) . . . . ?
O4 V3 V4 O6 -77.29(17) . . . . ?
V2 V3 V4 O6 63.97(14) . . . . ?
V1 V3 V4 O6 -113.43(14) . . . . ?
O1 V3 V4 O9 -42.33(15) . . . . ?
O2 V3 V4 O9 -140.46(15) . . . . ?
O5 V3 V4 O9 125.48(17) . . . . ?
O6 V3 V4 O9 110.85(18) . . . . ?
O3 V3 V4 O9 -99.26(19) . . . . ?
O4 V3 V4 O9 33.56(14) . . . . ?
V2 V3 V4 O9 174.83(11) . . . . ?
V1 V3 V4 O9 -2.57(11) . . . . ?
O1 V3 V4 O13 37.15(18) . . . . ?
O2 V3 V4 O13 -60.97(19) . . . . ?
O5 V3 V4 O13 -155.03(19) . . . . ?
O6 V3 V4 O13 -169.7(2) . . . . ?
O3 V3 V4 O13 -19.8(2) . . . . ?
O4 V3 V4 O13 113.05(18) . . . . ?
V2 V3 V4 O13 -105.69(15) . . . . ?
V1 V3 V4 O13 76.91(15) . . . . ?
O2 V3 O1 C11 42.0(3) . . . . ?
O5 V3 O1 C11 116.3(3) . . . . ?
O6 V3 O1 C11 -103.5(4) . . . . ?
O3 V3 O1 C11 -44.4(3) . . . . ?
O4 V3 O1 C11 -164.0(3) . . . . ?
V2 V3 O1 C11 71.3(3) . . . . ?
V4 V3 O1 C11 -75.0(3) . . . . ?
V1 V3 O1 C11 -159.6(4) . . . . ?
O2 V3 O1 V1 -158.34(16) . . . . ?
O5 V3 O1 V1 -84.02(18) . . . . ?
O6 V3 O1 V1 56.1(3) . . . . ?
O3 V3 O1 V1 115.28(15) . . . . ?
O4 V3 O1 V1 -4.39(14) . . . . ?
V2 V3 O1 V1 -129.05(10) . . . . ?
V4 V3 O1 V1 84.67(13) . . . . ?
O4 V1 O1 C11 161.4(4) . . . . ?
O8 V1 O1 C11 68.3(4) . . . . ?
N2 V1 O1 C11 -135.6(7) . . . . ?
N1 V1 O1 C11 -112.6(4) . . . . ?
Cl1 V1 O1 C11 -24.3(4) . . . . ?
V3 V1 O1 C11 156.7(5) . . . . ?
O4 V1 O1 V3 4.70(15) . . . . ?
O8 V1 O1 V3 -88.40(16) . . . . ?
N2 V1 O1 V3 67.7(8) . . . . ?
N1 V1 O1 V3 90.76(17) . . . . ?
Cl1 V1 O1 V3 179.04(12) . . . . ?
O1 V3 O2 C13 -41.2(3) . . . . ?
O5 V3 O2 C13 -164.4(3) . . . . ?
O6 V3 O2 C13 115.0(3) . . . . ?
O3 V3 O2 C13 45.7(3) . . . . ?
O4 V3 O2 C13 -98.8(4) . . . . ?
V2 V3 O2 C13 -177.3(4) . . . . ?
V4 V3 O2 C13 69.3(3) . . . . ?
V1 V3 O2 C13 -57.6(4) . . . . ?
O1 V3 O2 V2 136.02(16) . . . . ?
O5 V3 O2 V2 12.90(14) . . . . ?
O6 V3 O2 V2 -67.8(2) . . . . ?
O3 V3 O2 V2 -137.02(15) . . . . ?
O4 V3 O2 V2 78.5(3) . . . . ?
V4 V3 O2 V2 -113.40(12) . . . . ?
V1 V3 O2 V2 119.62(11) . . . . ?
O5 V2 O2 C13 163.9(4) . . . . ?
O7 V2 O2 C13 -103.0(4) 2_677 . . . ?
O10 V2 O2 C13 -142.2(6) . . . . ?
O11 V2 O2 C13 -15.0(4) . . . . ?
Cl2 V2 O2 C13 73.0(4) . . . . ?
V3 V2 O2 C13 176.7(5) . . . . ?
O5 V2 O2 V3 -12.85(14) . . . . ?
O7 V2 O2 V3 80.29(15) 2_677 . . . ?
O10 V2 O2 V3 41.1(7) . . . . ?
O11 V2 O2 V3 168.31(15) . . . . ?
Cl2 V2 O2 V3 -103.76(13) . . . . ?
O7 V4 O3 C15 87.0(4) . . . . ?
O12 V4 O3 C15 -146.4(6) . . . . ?
O6 V4 O3 C15 170.9(5) . . . . ?
O9 V4 O3 C15 -93.4(4) . . . . ?
O13 V4 O3 C15 -3.7(5) . . . . ?
V3 V4 O3 C15 -170.0(5) . . . . ?
O7 V4 O3 V3 -103.08(16) . . . . ?
O12 V4 O3 V3 23.6(7) . . . . ?
O6 V4 O3 V3 -19.11(14) . . . . ?
O9 V4 O3 V3 76.57(16) . . . . ?
O13 V4 O3 V3 166.32(15) . . . . ?
O1 V3 O3 C15 44.3(3) . . . . ?
O2 V3 O3 C15 -44.6(3) . . . . ?
O5 V3 O3 C15 -105.5(4) . . . . ?
O6 V3 O3 C15 -168.5(4) . . . . ?
O4 V3 O3 C15 116.1(3) . . . . ?
V2 V3 O3 C15 -72.9(3) . . . . ?
V4 V3 O3 C15 171.8(4) . . . . ?
V1 V3 O3 C15 80.1(3) . . . . ?
O1 V3 O3 V4 -127.49(16) . . . . ?
O2 V3 O3 V4 143.56(16) . . . . ?
O5 V3 O3 V4 82.6(3) . . . . ?
O6 V3 O3 V4 19.63(14) . . . . ?
O4 V3 O3 V4 -55.75(19) . . . . ?
V2 V3 O3 V4 115.27(12) . . . . ?
V1 V3 O3 V4 -91.72(13) . . . . ?
O1 V1 O4 C17 160.2(4) . . . . ?
O8 V1 O4 C17 -101.8(4) . . . . ?
N2 V1 O4 C17 -9.3(4) . . . . ?
N1 V1 O4 C17 66.4(4) . . . . ?
Cl1 V1 O4 C17 124.7(6) . . . . ?
V3 V1 O4 C17 164.7(5) . . . . ?
O1 V1 O4 V3 -4.51(14) . . . . ?
O8 V1 O4 V3 93.55(15) . . . . ?
N2 V1 O4 V3 -173.98(17) . . . . ?
N1 V1 O4 V3 -98.30(17) . . . . ?
Cl1 V1 O4 V3 -40.0(7) . . . . ?
O1 V3 O4 C17 -162.7(4) . . . . ?
O2 V3 O4 C17 -102.1(4) . . . . ?
O5 V3 O4 C17 -39.4(3) . . . . ?
O6 V3 O4 C17 49.4(3) . . . . ?
O3 V3 O4 C17 118.8(3) . . . . ?
V2 V3 O4 C17 -50.9(4) . . . . ?
V4 V3 O4 C17 88.6(3) . . . . ?
V1 V3 O4 C17 -167.4(4) . . . . ?
O1 V3 O4 V1 4.64(14) . . . . ?
O2 V3 O4 V1 65.3(3) . . . . ?
O5 V3 O4 V1 128.01(16) . . . . ?
O6 V3 O4 V1 -143.20(16) . . . . ?
O3 V3 O4 V1 -73.83(18) . . . . ?
V2 V3 O4 V1 116.47(12) . . . . ?
V4 V3 O4 V1 -104.00(13) . . . . ?
O1 V3 O5 C19 114.8(3) . . . . ?
O2 V3 O5 C19 -164.7(3) . . . . ?
O6 V3 O5 C19 -42.3(3) . . . . ?
O3 V3 O5 C19 -101.4(4) . . . . ?
O4 V3 O5 C19 42.6(3) . . . . ?
V2 V3 O5 C19 -151.9(4) . . . . ?
V4 V3 O5 C19 -51.6(4) . . . . ?
V1 V3 O5 C19 72.7(3) . . . . ?
O1 V3 O5 V2 -93.32(17) . . . . ?
O2 V3 O5 V2 -12.83(14) . . . . ?
O6 V3 O5 V2 109.66(15) . . . . ?
O3 V3 O5 V2 50.5(3) . . . . ?
O4 V3 O5 V2 -165.51(14) . . . . ?
V4 V3 O5 V2 100.28(13) . . . . ?
V1 V3 O5 V2 -135.37(10) . . . . ?
O2 V2 O5 C19 161.1(4) . . . . ?
O7 V2 O5 C19 76.7(4) 2_677 . . . ?
O10 V2 O5 C19 -8.7(4) . . . . ?
O11 V2 O5 C19 168.1(7) . . . . ?
Cl2 V2 O5 C19 -102.3(4) . . . . ?
V3 V2 O5 C19 148.3(5) . . . . ?
O2 V2 O5 V3 12.83(14) . . . . ?
O7 V2 O5 V3 -71.52(15) 2_677 . . . ?
O10 V2 O5 V3 -156.97(14) . . . . ?
O11 V2 O5 V3 19.9(9) . . . . ?
Cl2 V2 O5 V3 109.49(12) . . . . ?
O1 V3 O6 C21 -104.5(4) . . . . ?
O2 V3 O6 C21 117.0(3) . . . . ?
O5 V3 O6 C21 42.6(3) . . . . ?
O3 V3 O6 C21 -167.3(3) . . . . ?
O4 V3 O6 C21 -46.7(3) . . . . ?
V2 V3 O6 C21 80.3(3) . . . . ?
V4 V3 O6 C21 -148.9(4) . . . . ?
V1 V3 O6 C21 -69.6(3) . . . . ?
O1 V3 O6 V4 44.5(3) . . . . ?
O2 V3 O6 V4 -94.09(17) . . . . ?
O5 V3 O6 V4 -168.51(15) . . . . ?
O3 V3 O6 V4 -18.42(13) . . . . ?
O4 V3 O6 V4 102.23(14) . . . . ?
V2 V3 O6 V4 -130.80(10) . . . . ?
V1 V3 O6 V4 79.28(13) . . . . ?
O3 V4 O6 C21 165.5(4) . . . . ?
O7 V4 O6 C21 -95.5(4) . . . . ?
O12 V4 O6 C21 -5.0(4) . . . . ?
O9 V4 O6 C21 78.4(4) . . . . ?
O13 V4 O6 C21 -153.3(9) . . . . ?
V3 V4 O6 C21 146.0(4) . . . . ?
O3 V4 O6 V3 19.56(14) . . . . ?
O7 V4 O6 V3 118.53(14) . . . . ?
O12 V4 O6 V3 -150.93(14) . . . . ?
O9 V4 O6 V3 -67.56(15) . . . . ?
O13 V4 O6 V3 60.7(10) . . . . ?
O3 V4 O7 V2 -145.1(2) . . . 2_677 ?
O12 V4 O7 V2 46.1(2) . . . 2_677 ?
O6 V4 O7 V2 138.9(2) . . . 2_677 ?
O9 V4 O7 V2 38.2(16) . . . 2_677 ?
O13 V4 O7 V2 -48.0(2) . . . 2_677 ?
V3 V4 O7 V2 174.09(18) . . . 2_677 ?
O4 V1 O8 C23 -17.4(5) . . . . ?
O1 V1 O8 C23 61.4(5) . . . . ?
N2 V1 O8 C23 -113.9(5) . . . . ?
N1 V1 O8 C23 -114.6(8) . . . . ?
Cl1 V1 O8 C23 155.5(5) . . . . ?
V3 V1 O8 C23 22.9(5) . . . . ?
O3 V4 O9 C23 37.9(14) . . . . ?
O7 V4 O9 C23 -145.3(15) . . . . ?
O12 V4 O9 C23 -153.3(14) . . . . ?
O6 V4 O9 C23 114.4(14) . . . . ?
O13 V4 O9 C23 -59.2(14) . . . . ?
V3 V4 O9 C23 77.8(14) . . . . ?
O2 V2 O10 C37 67.8(9) . . . 2_677 ?
O5 V2 O10 C37 120.2(5) . . . 2_677 ?
O7 V2 O10 C37 28.7(5) 2_677 . . 2_677 ?
O11 V2 O10 C37 -59.3(5) . . . 2_677 ?
Cl2 V2 O10 C37 -147.1(5) . . . 2_677 ?
V3 V2 O10 C37 101.1(5) . . . 2_677 ?
O2 V2 O11 C30 -90.3(5) . . . . ?
O5 V2 O11 C30 -97.1(9) . . . . ?
O7 V2 O11 C30 -5.5(5) 2_677 . . . ?
O10 V2 O11 C30 79.7(5) . . . . ?
Cl2 V2 O11 C30 172.8(5) . . . . ?
V3 V2 O11 C30 -80.4(5) . . . . ?
O3 V4 O12 C30 -145.4(6) . . . 2_677 ?
O7 V4 O12 C30 -18.0(5) . . . 2_677 ?
O6 V4 O12 C30 -104.0(5) . . . 2_677 ?
O9 V4 O12 C30 161.1(5) . . . 2_677 ?
O13 V4 O12 C30 71.7(5) . . . 2_677 ?
V3 V4 O12 C30 -126.6(4) . . . 2_677 ?
O3 V4 O13 C37 109.8(4) . . . . ?
O7 V4 O13 C37 12.1(4) . . . . ?
O12 V4 O13 C37 -78.6(4) . . . . ?
O6 V4 O13 C37 69.7(11) . . . . ?
O9 V4 O13 C37 -161.8(4) . . . . ?
V3 V4 O13 C37 122.6(4) . . . . ?
O4 V1 N1 C5 84.5(5) . . . . ?
O1 V1 N1 C5 6.4(5) . . . . ?
O8 V1 N1 C5 -177.6(6) . . . . ?
N2 V1 N1 C5 -178.3(5) . . . . ?
Cl1 V1 N1 C5 -87.2(4) . . . . ?
V3 V1 N1 C5 44.7(4) . . . . ?
O4 V1 N1 C1 -90.7(4) . . . . ?
O1 V1 N1 C1 -168.7(4) . . . . ?
O8 V1 N1 C1 7.2(10) . . . . ?
N2 V1 N1 C1 6.5(4) . . . . ?
Cl1 V1 N1 C1 97.6(4) . . . . ?
V3 V1 N1 C1 -130.5(4) . . . . ?
O4 V1 N2 C6 77.9(4) . . . . ?
O1 V1 N2 C6 16.5(9) . . . . ?
O8 V1 N2 C6 172.9(4) . . . . ?
N1 V1 N2 C6 -7.2(4) . . . . ?
Cl1 V1 N2 C6 -95.1(4) . . . . ?
V3 V1 N2 C6 72.3(4) . . . . ?
O4 V1 N2 C10 -101.9(4) . . . . ?
O1 V1 N2 C10 -163.2(6) . . . . ?
O8 V1 N2 C10 -6.8(4) . . . . ?
N1 V1 N2 C10 173.0(4) . . . . ?
Cl1 V1 N2 C10 85.1(4) . . . . ?
V3 V1 N2 C10 -107.5(4) . . . . ?
C5 N1 C1 C2 0.3(9) . . . . ?
V1 N1 C1 C2 175.7(6) . . . . ?
C5 N1 C1 C6 179.5(5) . . . . ?
V1 N1 C1 C6 -5.1(6) . . . . ?
N1 C1 C2 C3 0.2(13) . . . . ?
C6 C1 C2 C3 -179.0(8) . . . . ?
C1 C2 C3 C4 -0.8(15) . . . . ?
C2 C3 C4 C5 0.9(15) . . . . ?
C1 N1 C5 C4 -0.1(9) . . . . ?
V1 N1 C5 C4 -175.2(5) . . . . ?
C3 C4 C5 N1 -0.4(12) . . . . ?
C10 N2 C6 C7 8.8(8) . . . . ?
V1 N2 C6 C7 -170.9(4) . . . . ?
C10 N2 C6 C1 -173.3(5) . . . . ?
V1 N2 C6 C1 6.9(6) . . . . ?
N1 C1 C6 N2 -1.2(7) . . . . ?
C2 C1 C6 N2 178.0(6) . . . . ?
N1 C1 C6 C7 176.6(6) . . . . ?
C2 C1 C6 C7 -4.2(10) . . . . ?
N2 C6 C7 C8 -8.3(9) . . . . ?
C1 C6 C7 C8 174.0(6) . . . . ?
C6 C7 C8 C9 0.9(11) . . . . ?
C7 C8 C9 C10 5.6(10) . . . . ?
C6 N2 C10 C9 -2.1(8) . . . . ?
V1 N2 C10 C9 177.6(4) . . . . ?
C8 C9 C10 N2 -5.1(9) . . . . ?
V3 O1 C11 C16 62.1(5) . . . . ?
V1 O1 C11 C16 -90.9(4) . . . . ?
V3 O1 C11 C12 -60.5(4) . . . . ?
V1 O1 C11 C12 146.5(3) . . . . ?
O1 C11 C12 C13 68.9(5) . . . . ?
C16 C11 C12 C13 -52.8(5) . . . . ?
V3 O2 C13 C12 59.0(5) . . . . ?
V2 O2 C13 C12 -117.2(4) . . . . ?
V3 O2 C13 C14 -62.8(5) . . . . ?
V2 O2 C13 C14 121.0(4) . . . . ?
C11 C12 C13 O2 -67.6(5) . . . . ?
C11 C12 C13 C14 53.2(5) . . . . ?
O2 C13 C14 C15 66.4(5) . . . . ?
C12 C13 C14 C15 -54.5(5) . . . . ?
V4 O3 C15 C16 107.9(4) . . . . ?
V3 O3 C15 C16 -60.6(5) . . . . ?
V4 O3 C15 C14 -130.4(4) . . . . ?
V3 O3 C15 C14 61.1(5) . . . . ?
C13 C14 C15 O3 -66.7(5) . . . . ?
C13 C14 C15 C16 54.1(5) . . . . ?
O3 C15 C16 C11 67.4(5) . . . . ?
C14 C15 C16 C11 -53.8(5) . . . . ?
O1 C11 C16 C15 -67.9(5) . . . . ?
C12 C11 C16 C15 53.2(5) . . . . ?
V1 O4 C17 C18 -107.3(4) . . . . ?
V3 O4 C17 C18 55.3(5) . . . . ?
V1 O4 C17 C22 131.1(4) . . . . ?
V3 O4 C17 C22 -66.3(4) . . . . ?
O4 C17 C18 C19 -67.1(5) . . . . ?
C22 C17 C18 C19 52.4(6) . . . . ?
V3 O5 C19 C18 -61.9(5) . . . . ?
V2 O5 C19 C18 155.1(3) . . . . ?
V3 O5 C19 C20 60.1(5) . . . . ?
V2 O5 C19 C20 -82.9(5) . . . . ?
C17 C18 C19 O5 69.8(5) . . . . ?
C17 C18 C19 C20 -51.9(5) . . . . ?
O5 C19 C20 C21 -68.0(5) . . . . ?
C18 C19 C20 C21 53.4(6) . . . . ?
V3 O6 C21 C20 -59.8(5) . . . . ?
V4 O6 C21 C20 160.5(3) . . . . ?
V3 O6 C21 C22 63.0(5) . . . . ?
V4 O6 C21 C22 -76.7(5) . . . . ?
C19 C20 C21 O6 67.5(5) . . . . ?
C19 C20 C21 C22 -55.6(5) . . . . ?
O4 C17 C22 C21 67.9(5) . . . . ?
C18 C17 C22 C21 -53.4(6) . . . . ?
O6 C21 C22 C17 -66.9(6) . . . . ?
C20 C21 C22 C17 55.3(5) . . . . ?
V4 O9 C23 O8 -77.7(16) . . . . ?
V4 O9 C23 C24 100.7(13) . . . . ?
V1 O8 C23 O9 -12.9(8) . . . . ?
V1 O8 C23 C24 168.8(4) . . . . ?
O9 C23 C24 C25 176.9(6) . . . . ?
O8 C23 C24 C25 -4.6(8) . . . . ?
O9 C23 C24 C29 -5.5(9) . . . . ?
O8 C23 C24 C29 173.0(6) . . . . ?
C29 C24 C25 C26 0.6(11) . . . . ?
C23 C24 C25 C26 178.2(7) . . . . ?
C24 C25 C26 C27 -1.6(13) . . . . ?
C25 C26 C27 C28 0.7(16) . . . . ?
C26 C27 C28 C29 1.3(16) . . . . ?
C27 C28 C29 C24 -2.4(14) . . . . ?
C25 C24 C29 C28 1.5(11) . . . . ?
C23 C24 C29 C28 -176.1(7) . . . . ?
V2 O11 C30 O12 -18.6(8) . . . 2_677 ?
V2 O11 C30 C31 159.5(3) . . . . ?
O11 C30 C31 C36 -170.7(5) . . . . ?
O12 C30 C31 C36 7.6(7) 2_677 . . . ?
O11 C30 C31 C32 6.5(7) . . . . ?
O12 C30 C31 C32 -175.2(5) 2_677 . . . ?
C36 C31 C32 C33 0.1(8) . . . . ?
C30 C31 C32 C33 -177.2(5) . . . . ?
C31 C32 C33 C34 0.1(10) . . . . ?
C32 C33 C34 C35 0.6(11) . . . . ?
C33 C34 C35 C36 -1.4(11) . . . . ?
C34 C35 C36 C31 1.6(10) . . . . ?
C32 C31 C36 C35 -0.9(9) . . . . ?
C30 C31 C36 C35 176.3(5) . . . . ?
V4 O13 C37 O10 7.0(8) . . . 2_677 ?
V4 O13 C37 C38 -173.4(3) . . . . ?
O10 C37 C38 C43 -24.0(7) 2_677 . . . ?
O13 C37 C38 C43 156.3(5) . . . . ?
O10 C37 C38 C39 152.6(5) 2_677 . . . ?
O13 C37 C38 C39 -27.1(7) . . . . ?
C43 C38 C39 C40 -0.2(9) . . . . ?
C37 C38 C39 C40 -176.8(5) . . . . ?
C38 C39 C40 C41 -2.7(10) . . . . ?
C39 C40 C41 C42 2.5(11) . . . . ?
C40 C41 C42 C43 0.5(12) . . . . ?
C39 C38 C43 C42 3.3(10) . . . . ?
C37 C38 C43 C42 179.8(6) . . . . ?
C41 C42 C43 C38 -3.4(11) . . . . ?
O2' V2' V3' O1' -39.0(2) . . . . ?
O7' V2' V3' O1' -138.28(14) 2_766 . . . ?
O5' V2' V3' O1' 115.15(18) . . . . ?
O10' V2' V3' O1' 146.29(17) . . . . ?
O11' V2' V3' O1' -59.77(18) . . . . ?
Cl2' V2' V3' O1' 41.83(12) . . . . ?
O2' V2' V3' O5' -154.1(2) . . . . ?
O7' V2' V3' O5' 106.57(16) 2_766 . . . ?
O10' V2' V3' O5' 31.14(18) . . . . ?
O11' V2' V3' O5' -174.92(19) . . . . ?
Cl2' V2' V3' O5' -73.32(14) . . . . ?
O7' V2' V3' O2' -99.3(2) 2_766 . . . ?
O5' V2' V3' O2' 154.1(2) . . . . ?
O10' V2' V3' O2' -174.7(2) . . . . ?
O11' V2' V3' O2' -20.8(2) . . . . ?
Cl2' V2' V3' O2' 80.80(19) . . . . ?
O2' V2' V3' O3' 58.5(2) . . . . ?
O7' V2' V3' O3' -40.79(13) 2_766 . . . ?
O5' V2' V3' O3' -147.36(17) . . . . ?
O10' V2' V3' O3' -116.22(16) . . . . ?
O11' V2' V3' O3' 37.72(17) . . . . ?
Cl2' V2' V3' O3' 139.32(11) . . . . ?
O2' V2' V3' O6' 133.7(2) . . . . ?
O7' V2' V3' O6' 34.44(13) 2_766 . . . ?
O5' V2' V3' O6' -72.13(16) . . . . ?
O10' V2' V3' O6' -40.99(16) . . . . ?
O11' V2' V3' O6' 112.95(16) . . . . ?
Cl2' V2' V3' O6' -145.45(10) . . . . ?
O2' V2' V3' O4' -133.5(2) . . . . ?
O7' V2' V3' O4' 127.19(14) 2_766 . . . ?
O5' V2' V3' O4' 20.62(17) . . . . ?
O10' V2' V3' O4' 51.76(17) . . . . ?
O11' V2' V3' O4' -154.30(17) . . . . ?
Cl2' V2' V3' O4' -52.70(12) . . . . ?
O2' V2' V3' V4' 97.35(19) . . . . ?
O7' V2' V3' V4' -1.95(9) 2_766 . . . ?
O5' V2' V3' V4' -108.52(14) . . . . ?
O10' V2' V3' V4' -77.38(13) . . . . ?
O11' V2' V3' V4' 76.56(14) . . . . ?
Cl2' V2' V3' V4' 178.16(5) . . . . ?
O2' V2' V3' V1' -84.44(19) . . . . ?
O7' V2' V3' V1' 176.26(10) 2_766 . . . ?
O5' V2' V3' V1' 69.68(14) . . . . ?
O10' V2' V3' V1' 100.83(13) . . . . ?
O11' V2' V3' V1' -105.23(14) . . . . ?
Cl2' V2' V3' V1' -3.64(7) . . . . ?
O4' V1' V3' O1' -174.1(2) . . . . ?
O8' V1' V3' O1' 97.71(19) . . . . ?
N1' V1' V3' O1' -91.66(19) . . . . ?
N2' V1' V3' O1' -165.0(2) . . . . ?
Cl1' V1' V3' O1' -0.20(17) . . . . ?
O4' V1' V3' O5' -52.49(18) . . . . ?
O8' V1' V3' O5' -140.70(14) . . . . ?
O1' V1' V3' O5' 121.59(19) . . . . ?
N1' V1' V3' O5' 29.93(14) . . . . ?
N2' V1' V3' O5' -43.4(2) . . . . ?
Cl1' V1' V3' O5' 121.38(11) . . . . ?
O4' V1' V3' O2' -141.02(19) . . . . ?
O8' V1' V3' O2' 130.76(16) . . . . ?
O1' V1' V3' O2' 33.1(2) . . . . ?
N1' V1' V3' O2' -58.60(16) . . . . ?
N2' V1' V3' O2' -131.9(2) . . . . ?
Cl1' V1' V3' O2' 32.85(14) . . . . ?
O4' V1' V3' O3' 123.20(18) . . . . ?
O8' V1' V3' O3' 34.98(14) . . . . ?
O1' V1' V3' O3' -62.73(19) . . . . ?
N1' V1' V3' O3' -154.38(14) . . . . ?
N2' V1' V3' O3' 132.28(19) . . . . ?
Cl1' V1' V3' O3' -62.93(11) . . . . ?
O4' V1' V3' O6' 44.79(18) . . . . ?
O8' V1' V3' O6' -43.42(14) . . . . ?
O1' V1' V3' O6' -141.13(19) . . . . ?
N1' V1' V3' O6' 127.21(14) . . . . ?
N2' V1' V3' O6' 53.87(19) . . . . ?
Cl1' V1' V3' O6' -141.33(11) . . . . ?
O8' V1' V3' O4' -88.21(18) . . . . ?
O1' V1' V3' O4' 174.1(2) . . . . ?
N1' V1' V3' O4' 82.42(18) . . . . ?
N2' V1' V3' O4' 9.1(2) . . . . ?
Cl1' V1' V3' O4' 173.87(16) . . . . ?
O4' V1' V3' V2' -93.91(15) . . . . ?
O8' V1' V3' V2' 177.88(11) . . . . ?
O1' V1' V3' V2' 80.17(17) . . . . ?
N1' V1' V3' V2' -11.49(11) . . . . ?
N2' V1' V3' V2' -84.83(17) . . . . ?
Cl1' V1' V3' V2' 79.97(8) . . . . ?
O4' V1' V3' V4' 84.51(15) . . . . ?
O8' V1' V3' V4' -3.70(11) . . . . ?
O1' V1' V3' V4' -101.41(16) . . . . ?
N1' V1' V3' V4' 166.93(10) . . . . ?
N2' V1' V3' V4' 93.60(17) . . . . ?
Cl1' V1' V3' V4' -101.61(6) . . . . ?
O1' V3' V4' O3' 62.6(2) . . . . ?
O5' V3' V4' O3' -126.5(2) . . . . ?
O2' V3' V4' O3' -33.6(2) . . . . ?
O6' V3' V4' O3' -145.7(2) . . . . ?
O4' V3' V4' O3' 139.9(2) . . . . ?
V2' V3' V4' O3' -78.36(18) . . . . ?
V1' V3' V4' O3' 102.90(18) . . . . ?
O1' V3' V4' O7' 138.99(14) . . . . ?
O5' V3' V4' O7' -50.17(15) . . . . ?
O2' V3' V4' O7' 42.78(15) . . . . ?
O3' V3' V4' O7' 76.4(2) . . . . ?
O6' V3' V4' O7' -69.37(18) . . . . ?
O4' V3' V4' O7' -143.68(13) . . . . ?
V2' V3' V4' O7' -1.99(11) . . . . ?
V1' V3' V4' O7' 179.27(10) . . . . ?
O1' V3' V4' O6' -151.64(18) . . . . ?
O5' V3' V4' O6' 19.19(19) . . . . ?
O2' V3' V4' O6' 112.14(19) . . . . ?
O3' V3' V4' O6' 145.7(2) . . . . ?
O4' V3' V4' O6' -74.32(17) . . . . ?
V2' V3' V4' O6' 67.37(15) . . . . ?
V1' V3' V4' O6' -111.36(15) . . . . ?
O1' V3' V4' O12' -113.60(17) . . . . ?
O5' V3' V4' O12' 57.23(18) . . . . ?
O2' V3' V4' O12' 150.18(17) . . . . ?
O3' V3' V4' O12' -176.2(2) . . . . ?
O6' V3' V4' O12' 38.0(2) . . . . ?
O4' V3' V4' O12' -36.28(16) . . . . ?
V2' V3' V4' O12' 105.41(14) . . . . ?
V1' V3' V4' O12' -73.32(14) . . . . ?
O1' V3' V4' O13' 33.16(17) . . . . ?
O5' V3' V4' O13' -156.01(17) . . . . ?
O2' V3' V4' O13' -63.06(18) . . . . ?
O3' V3' V4' O13' -29.5(2) . . . . ?
O6' V3' V4' O13' -175.2(2) . . . . ?
O4' V3' V4' O13' 110.48(16) . . . . ?
V2' V3' V4' O13' -107.83(14) . . . . ?
V1' V3' V4' O13' 73.44(14) . . . . ?
O1' V3' V4' O9' -41.75(15) . . . . ?
O5' V3' V4' O9' 129.09(16) . . . . ?
O2' V3' V4' O9' -137.96(15) . . . . ?
O3' V3' V4' O9' -104.4(2) . . . . ?
O6' V3' V4' O9' 109.89(19) . . . . ?
O4' V3' V4' O9' 35.57(14) . . . . ?
V2' V3' V4' O9' 177.26(11) . . . . ?
V1' V3' V4' O9' -1.47(11) . . . . ?
O5' V3' O1' C11' 115.2(3) . . . . ?
O2' V3' O1' C11' 44.1(4) . . . . ?
O3' V3' O1' C11' -41.5(4) . . . . ?
O6' V3' O1' C11' -101.7(4) . . . . ?
O4' V3' O1' C11' -167.3(4) . . . . ?
V2' V3' O1' C11' 67.4(4) . . . . ?
V4' V3' O1' C11' -74.4(4) . . . . ?
V1' V3' O1' C11' -163.6(4) . . . . ?
O5' V3' O1' V1' -81.2(2) . . . . ?
O2' V3' O1' V1' -152.28(17) . . . . ?
O3' V3' O1' V1' 122.10(16) . . . . ?
O6' V3' O1' V1' 62.0(2) . . . . ?
O4' V3' O1' V1' -3.67(14) . . . . ?
V2' V3' O1' V1' -129.02(10) . . . . ?
V4' V3' O1' V1' 89.24(13) . . . . ?
O4' V1' O1' C11' 165.1(4) . . . . ?
O8' V1' O1' C11' 73.7(4) . . . . ?
N1' V1' O1' C11' -108.1(4) . . . . ?
N2' V1' O1' C11' -127.3(7) . . . . ?
Cl1' V1' O1' C11' -18.9(4) . . . . ?
V3' V1' O1' C11' 161.3(5) . . . . ?
O4' V1' O1' V3' 3.86(14) . . . . ?
O8' V1' O1' V3' -87.52(16) . . . . ?
N1' V1' O1' V3' 90.69(16) . . . . ?
N2' V1' O1' V3' 71.4(8) . . . . ?
Cl1' V1' O1' V3' 179.85(13) . . . . ?
O7' V2' O2' C13' -92.1(5) 2_766 . . . ?
O5' V2' O2' C13' 176.0(5) . . . . ?
O10' V2' O2' C13' -143.9(8) . . . . ?
O11' V2' O2' C13' -2.4(5) . . . . ?
Cl2' V2' O2' C13' 85.6(5) . . . . ?
V3' V2' O2' C13' -167.4(6) . . . . ?
O7' V2' O2' V3' 75.39(16) 2_766 . . . ?
O5' V2' O2' V3' -16.55(15) . . . . ?
O10' V2' O2' V3' 23.5(10) . . . . ?
O11' V2' O2' V3' 165.04(16) . . . . ?
Cl2' V2' O2' V3' -106.94(15) . . . . ?
O1' V3' O2' C13' -43.8(4) . . . . ?
O5' V3' O2' C13' -173.6(4) . . . . ?
O3' V3' O2' C13' 44.2(4) . . . . ?
O6' V3' O2' C13' 109.6(4) . . . . ?
O4' V3' O2' C13' -104.8(4) . . . . ?
V2' V3' O2' C13' 169.6(5) . . . . ?
V4' V3' O2' C13' 64.0(4) . . . . ?
V1' V3' O2' C13' -63.9(4) . . . . ?
O1' V3' O2' V2' 146.69(18) . . . . ?
O5' V3' O2' V2' 16.86(15) . . . . ?
O3' V3' O2' V2' -125.34(18) . . . . ?
O6' V3' O2' V2' -60.0(2) . . . . ?
O4' V3' O2' V2' 85.6(3) . . . . ?
V4' V3' O2' V2' -105.54(14) . . . . ?
V1' V3' O2' V2' 126.53(12) . . . . ?
O7' V4' O3' C15' 87.9(5) . . . . ?
O6' V4' O3' C15' 177.8(5) . . . . ?
O12' V4' O3' C15' -144.6(7) . . . . ?
O13' V4' O3' C15' -1.8(5) . . . . ?
O9' V4' O3' C15' -88.3(5) . . . . ?
V3' V4' O3' C15' -160.1(6) . . . . ?
O7' V4' O3' V3' -111.94(16) . . . . ?
O6' V4' O3' V3' -22.03(15) . . . . ?
O12' V4' O3' V3' 15.5(9) . . . . ?
O13' V4' O3' V3' 158.39(16) . . . . ?
O9' V4' O3' V3' 71.80(17) . . . . ?
O1' V3' O3' C15' 41.2(4) . . . . ?
O5' V3' O3' C15' -110.6(4) . . . . ?
O2' V3' O3' C15' -46.4(4) . . . . ?
O6' V3' O3' C15' -175.2(4) . . . . ?
O4' V3' O3' C15' 112.6(4) . . . . ?
V2' V3' O3' C15' -78.8(4) . . . . ?
V4' V3' O3' C15' 163.0(5) . . . . ?
V1' V3' O3' C15' 75.4(4) . . . . ?
O1' V3' O3' V4' -121.75(18) . . . . ?
O5' V3' O3' V4' 86.4(2) . . . . ?
O2' V3' O3' V4' 150.65(18) . . . . ?
O6' V3' O3' V4' 21.83(15) . . . . ?
O4' V3' O3' V4' -50.3(2) . . . . ?
V2' V3' O3' V4' 118.20(13) . . . . ?
V1' V3' O3' V4' -87.60(15) . . . . ?
O8' V1' O4' C17' -93.4(4) . . . . ?
O1' V1' O4' C17' 167.8(4) . . . . ?
N1' V1' O4' C17' 73.6(4) . . . . ?
N2' V1' O4' C17' -2.3(4) . . . . ?
Cl1' V1' O4' C17' 141.9(6) . . . . ?
V3' V1' O4' C17' 171.5(5) . . . . ?
O8' V1' O4' V3' 95.07(15) . . . . ?
O1' V1' O4' V3' -3.74(14) . . . . ?
N1' V1' O4' V3' -97.89(15) . . . . ?
N2' V1' O4' V3' -173.81(15) . . . . ?
Cl1' V1' O4' V3' -29.6(8) . . . . ?
O1' V3' O4' C17' -169.1(3) . . . . ?
O5' V3' O4' C17' -39.6(3) . . . . ?
O2' V3' O4' C17' -104.8(3) . . . . ?
O3' V3' O4' C17' 113.4(3) . . . . ?
O6' V3' O4' C17' 47.6(3) . . . . ?
V2' V3' O4' C17' -52.8(3) . . . . ?
V4' V3' O4' C17' 85.1(3) . . . . ?
V1' V3' O4' C17' -173.0(4) . . . . ?
O1' V3' O4' V1' 3.85(14) . . . . ?
O5' V3' O4' V1' 133.33(15) . . . . ?
O2' V3' O4' V1' 68.2(3) . . . . ?
O3' V3' O4' V1' -73.68(19) . . . . ?
O6' V3' O4' V1' -139.47(15) . . . . ?
V2' V3' O4' V1' 120.16(11) . . . . ?
V4' V3' O4' V1' -101.92(12) . . . . ?
O1' V3' O5' C19' 113.1(3) . . . . ?
O2' V3' O5' C19' -170.8(3) . . . . ?
O3' V3' O5' C19' -103.5(3) . . . . ?
O6' V3' O5' C19' -43.7(3) . . . . ?
O4' V3' O5' C19' 41.8(3) . . . . ?
V2' V3' O5' C19' -154.4(4) . . . . ?
V4' V3' O5' C19' -55.7(3) . . . . ?
V1' V3' O5' C19' 70.3(3) . . . . ?
O1' V3' O5' V2' -92.43(17) . . . . ?
O2' V3' O5' V2' -16.33(15) . . . . ?
O3' V3' O5' V2' 50.9(2) . . . . ?
O6' V3' O5' V2' 110.68(14) . . . . ?
O4' V3' O5' V2' -163.77(14) . . . . ?
V4' V3' O5' V2' 98.69(12) . . . . ?
V1' V3' O5' V2' -135.29(9) . . . . ?
O2' V2' O5' C19' 167.6(4) . . . . ?
O7' V2' O5' C19' 81.0(4) 2_766 . . . ?
O10' V2' O5' C19' -6.0(4) . . . . ?
O11' V2' O5' C19' 179(92) . . . . ?
Cl2' V2' O5' C19' -96.6(3) . . . . ?
V3' V2' O5' C19' 150.8(4) . . . . ?
O2' V2' O5' V3' 16.73(15) . . . . ?
O7' V2' O5' V3' -69.83(14) 2_766 . . . ?
O10' V2' O5' V3' -156.79(13) . . . . ?
O11' V2' O5' V3' 28.6(11) . . . . ?
Cl2' V2' O5' V3' 112.55(11) . . . . ?
O3' V4' O6' C21' 170.0(4) . . . . ?
O7' V4' O6' C21' -94.7(4) . . . . ?
O12' V4' O6' C21' -3.3(4) . . . . ?
O13' V4' O6' C21' 172.8(8) . . . . ?
O9' V4' O6' C21' 80.6(4) . . . . ?
V3' V4' O6' C21' 148.1(4) . . . . ?
O3' V4' O6' V3' 21.86(15) . . . . ?
O7' V4' O6' V3' 117.21(15) . . . . ?
O12' V4' O6' V3' -151.46(15) . . . . ?
O13' V4' O6' V3' 24.6(10) . . . . ?
O9' V4' O6' V3' -67.55(16) . . . . ?
O1' V3' O6' C21' -107.6(4) . . . . ?
O5' V3' O6' C21' 44.1(3) . . . . ?
O2' V3' O6' C21' 115.8(3) . . . . ?
O3' V3' O6' C21' -172.7(4) . . . . ?
O4' V3' O6' C21' -45.1(3) . . . . ?
V2' V3' O6' C21' 82.2(3) . . . . ?
V4' V3' O6' C21' -151.6(4) . . . . ?
V1' V3' O6' C21' -70.3(3) . . . . ?
O1' V3' O6' V4' 44.0(3) . . . . ?
O5' V3' O6' V4' -164.28(15) . . . . ?
O2' V3' O6' V4' -92.63(18) . . . . ?
O3' V3' O6' V4' -21.09(15) . . . . ?
O4' V3' O6' V4' 106.45(15) . . . . ?
V2' V3' O6' V4' -126.22(11) . . . . ?
V1' V3' O6' V4' 81.32(13) . . . . ?
O3' V4' O7' V2' -144.43(19) . . . 2_766 ?
O6' V4' O7' V2' 139.55(19) . . . 2_766 ?
O12' V4' O7' V2' 44.2(2) . . . 2_766 ?
O13' V4' O7' V2' -49.1(2) . . . 2_766 ?
O9' V4' O7' V2' 2.8(13) . . . 2_766 ?
V3' V4' O7' V2' 176.78(15) . . . 2_766 ?
O4' V1' O8' C23' -29.5(5) . . . . ?
O1' V1' O8' C23' 48.5(5) . . . . ?
N1' V1' O8' C23' -123.5(7) . . . . ?
N2' V1' O8' C23' -127.7(5) . . . . ?
Cl1' V1' O8' C23' 142.9(5) . . . . ?
V3' V1' O8' C23' 10.2(5) . . . . ?
O3' V4' O9' C23' 32(3) . . . . ?
O7' V4' O9' C23' -115(3) . . . . ?
O6' V4' O9' C23' 108(3) . . . . ?
O12' V4' O9' C23' -157(3) . . . . ?
O13' V4' O9' C23' -63(3) . . . . ?
V3' V4' O9' C23' 71(3) . . . . ?
O2' V2' O10' C30' 76.3(11) . . . . ?
O7' V2' O10' C30' 24.4(5) 2_766 . . . ?
O5' V2' O10' C30' 115.3(5) . . . . ?
O11' V2' O10' C30' -65.4(5) . . . . ?
Cl2' V2' O10' C30' -152.9(5) . . . . ?
V3' V2' O10' C30' 96.0(5) . . . . ?
O2' V2' O11' C37' -104.2(5) . . . . ?
O7' V2' O11' C37' -17.3(5) 2_766 . . . ?
O5' V2' O11' C37' -115.8(10) . . . . ?
O10' V2' O11' C37' 69.5(5) . . . . ?
Cl2' V2' O11' C37' 159.9(5) . . . . ?
V3' V2' O11' C37' -91.0(5) . . . . ?
O3' V4' O12' C37' -155.4(8) . . . 2_766 ?
O7' V4' O12' C37' -27.6(5) . . . 2_766 ?
O6' V4' O12' C37' -119.0(5) . . . 2_766 ?
O13' V4' O12' C37' 61.6(5) . . . 2_766 ?
O9' V4' O12' C37' 147.8(5) . . . 2_766 ?
V3' V4' O12' C37' -142.6(4) . . . 2_766 ?
O3' V4' O13' C30' 111.0(5) . . . 2_766 ?
O7' V4' O13' C30' 15.5(5) . . . 2_766 ?
O6' V4' O13' C30' 108.3(10) . . . 2_766 ?
O12' V4' O13' C30' -75.6(5) . . . 2_766 ?
O9' V4' O13' C30' -159.0(5) . . . 2_766 ?
V3' V4' O13' C30' 129.4(4) . . . 2_766 ?
O4' V1' N1' C5' 75.9(4) . . . . ?
O8' V1' N1' C5' 170.5(5) . . . . ?
O1' V1' N1' C5' -1.6(4) . . . . ?
N2' V1' N1' C5' 174.8(4) . . . . ?
Cl1' V1' N1' C5' -95.6(3) . . . . ?
V3' V1' N1' C5' 36.6(3) . . . . ?
O4' V1' N1' C1' -99.9(3) . . . . ?
O8' V1' N1' C1' -5.3(8) . . . . ?
O1' V1' N1' C1' -177.4(3) . . . . ?
N2' V1' N1' C1' -1.0(3) . . . . ?
Cl1' V1' N1' C1' 88.6(3) . . . . ?
V3' V1' N1' C1' -139.2(3) . . . . ?
O4' V1' N2' C10' -97.4(4) . . . . ?
O8' V1' N2' C10' -3.9(4) . . . . ?
O1' V1' N2' C10' -163.2(6) . . . . ?
N1' V1' N2' C10' 177.1(4) . . . . ?
Cl1' V1' N2' C10' 88.0(4) . . . . ?
V3' V1' N2' C10' -103.2(4) . . . . ?
O4' V1' N2' C6' 90.5(3) . . . . ?
O8' V1' N2' C6' -176.1(3) . . . . ?
O1' V1' N2' C6' 24.7(9) . . . . ?
N1' V1' N2' C6' 4.9(3) . . . . ?
Cl1' V1' N2' C6' -84.1(3) . . . . ?
V3' V1' N2' C6' 84.7(4) . . . . ?
C5' N1' C1' C2' 1.6(7) . . . . ?
V1' N1' C1' C2' 177.7(4) . . . . ?
C5' N1' C1' C6' -178.8(4) . . . . ?
V1' N1' C1' C6' -2.7(5) . . . . ?
N1' C1' C2' C3' -0.3(7) . . . . ?
C6' C1' C2' C3' -179.8(5) . . . . ?
C1' C2' C3' C4' -1.4(7) . . . . ?
C2' C3' C4' C5' 1.7(7) . . . . ?
C1' N1' C5' C4' -1.3(7) . . . . ?
V1' N1' C5' C4' -177.0(3) . . . . ?
C3' C4' C5' N1' -0.4(7) . . . . ?
C10' N2' C6' C7' -0.1(7) . . . . ?
V1' N2' C6' C7' 172.5(4) . . . . ?
C10' N2' C6' C1' 179.5(4) . . . . ?
V1' N2' C6' C1' -7.9(5) . . . . ?
N1' C1' C6' N2' 7.0(6) . . . . ?
C2' C1' C6' N2' -173.4(4) . . . . ?
N1' C1' C6' C7' -173.4(5) . . . . ?
C2' C1' C6' C7' 6.1(8) . . . . ?
N2' C6' C7' C8' 0.9(8) . . . . ?
C1' C6' C7' C8' -178.7(5) . . . . ?
C6' C7' C8' C9' -0.8(9) . . . . ?
C7' C8' C9' C10' 0.0(9) . . . . ?
C6' N2' C10' C9' -0.7(8) . . . . ?
V1' N2' C10' C9' -172.6(4) . . . . ?
C8' C9' C10' N2' 0.8(9) . . . . ?
V3' O1' C11' C16' 60.0(5) . . . . ?
V1' O1' C11' C16' -98.2(4) . . . . ?
V3' O1' C11' C12' -62.6(5) . . . . ?
V1' O1' C11' C12' 139.2(3) . . . . ?
O1' C11' C12' C13' 68.1(5) . . . . ?
C16' C11' C12' C13' -54.6(5) . . . . ?
V2' O2' C13' C14' 104.4(5) . . . . ?
V3' O2' C13' C14' -61.0(5) . . . . ?
V2' O2' C13' C12' -134.2(4) . . . . ?
V3' O2' C13' C12' 60.4(5) . . . . ?
C11' C12' C13' O2' -66.9(5) . . . . ?
C11' C12' C13' C14' 54.2(5) . . . . ?
O2' C13' C14' C15' 66.8(5) . . . . ?
C12' C13' C14' C15' -53.4(5) . . . . ?
V4' O3' C15' C16' 98.3(5) . . . . ?
V3' O3' C15' C16' -58.7(5) . . . . ?
V4' O3' C15' C14' -138.8(4) . . . . ?
V3' O3' C15' C14' 64.2(5) . . . . ?
C13' C14' C15' O3' -68.3(5) . . . . ?
C13' C14' C15' C16' 53.5(5) . . . . ?
O1' C11' C16' C15' -67.2(5) . . . . ?
C12' C11' C16' C15' 54.8(5) . . . . ?
O3' C15' C16' C11' 66.9(5) . . . . ?
C14' C15' C16' C11' -54.1(5) . . . . ?
V1' O4' C17' C18' -113.6(4) . . . . ?
V3' O4' C17' C18' 56.7(4) . . . . ?
V1' O4' C17' C22' 124.9(4) . . . . ?
V3' O4' C17' C22' -64.8(4) . . . . ?
O4' C17' C18' C19' -68.2(5) . . . . ?
C22' C17' C18' C19' 51.9(5) . . . . ?
V3' O5' C19' C18' -60.9(4) . . . . ?
V2' O5' C19' C18' 153.5(3) . . . . ?
V3' O5' C19' C20' 61.4(4) . . . . ?
V2' O5' C19' C20' -84.2(5) . . . . ?
C17' C18' C19' O5' 69.8(5) . . . . ?
C17' C18' C19' C20' -52.3(5) . . . . ?
O5' C19' C20' C21' -67.4(5) . . . . ?
C18' C19' C20' C21' 53.7(5) . . . . ?
V4' O6' C21' C20' 155.9(3) . . . . ?
V3' O6' C21' C20' -61.7(5) . . . . ?
V4' O6' C21' C22' -80.9(5) . . . . ?
V3' O6' C21' C22' 61.6(5) . . . . ?
C19' C20' C21' O6' 67.3(5) . . . . ?
C19' C20' C21' C22' -55.7(5) . . . . ?
O6' C21' C22' C17' -66.6(5) . . . . ?
C20' C21' C22' C17' 55.6(5) . . . . ?
O4' C17' C22' C21' 67.6(5) . . . . ?
C18' C17' C22' C21' -53.1(5) . . . . ?
V4' O9' C23' O8' -70(3) . . . . ?
V4' O9' C23' C24' 109(3) . . . . ?
V1' O8' C23' O9' -6.3(8) . . . . ?
V1' O8' C23' C24' 174.2(4) . . . . ?
O9' C23' C24' C29' -4.3(7) . . . . ?
O8' C23' C24' C29' 175.2(5) . . . . ?
O9' C23' C24' C25' 178.4(5) . . . . ?
O8' C23' C24' C25' -2.1(6) . . . . ?
C29' C24' C25' C26' 0.4(8) . . . . ?
C23' C24' C25' C26' 177.8(5) . . . . ?
C24' C25' C26' C27' -2.0(9) . . . . ?
C25' C26' C27' C28' 2.1(11) . . . . ?
C26' C27' C28' C29' -0.6(12) . . . . ?
C25' C24' C29' C28' 1.0(9) . . . . ?
C23' C24' C29' C28' -176.3(5) . . . . ?
C27' C28' C29' C24' -0.9(11) . . . . ?
V2' O10' C30' O13' -0.8(8) . . . 2_766 ?
V2' O10' C30' C31W -178.1(3) . . . . ?
V2' O10' C30' C31V 176.3(3) . . . . ?
O13' C30' C31V C32V 22.3(6) 2_766 . . . ?
O10' C30' C31V C32V -155.0(4) . . . . ?
C31W C30' C31V C32V 66.4(3) . . . . ?
O13' C30' C31V C36V -154.4(5) 2_766 . . . ?
O10' C30' C31V C36V 28.3(6) . . . . ?
C31W C30' C31V C36V -110.2(2) . . . . ?
C36V C31V C32V C33V 0.0 . . . . ?
C30' C31V C32V C33V -176.7(4) . . . . ?
C31V C32V C33V C34V 0.0 . . . . ?
C32V C33V C34V C35V 0.0 . . . . ?
C33V C34V C35V C36V 0.0 . . . . ?
C34V C35V C36V C31V 0.0 . . . . ?
C32V C31V C36V C35V 0.0 . . . . ?
C30' C31V C36V C35V 176.6(4) . . . . ?
O13' C30' C31W C36W 161.3(4) 2_766 . . . ?
O10' C30' C31W C36W -21.1(6) . . . . ?
C31V C30' C31W C36W 22.80(12) . . . . ?
O13' C30' C31W C32W -18.3(6) 2_766 . . . ?
O10' C30' C31W C32W 159.3(4) . . . . ?
C31V C30' C31W C32W -156.8(4) . . . . ?
C36W C31W C32W C33W 0.0 . . . . ?
C30' C31W C32W C33W 179.6(5) . . . . ?
C31W C32W C33W C34W 0.0 . . . . ?
C32W C33W C34W C35W 0.0 . . . . ?
C33W C34W C35W C36W 0.0 . . . . ?
C34W C35W C36W C31W 0.0 . . . . ?
C32W C31W C36W C35W 0.0 . . . . ?
C30' C31W C36W C35W -179.6(5) . . . . ?
V2' O11' C37' O12' 5.0(8) . . . 2_766 ?
V2' O11' C37' C38' -174.6(3) . . . . ?
O12' C37' C38' C43' -173.2(5) 2_766 . . . ?
O11' C37' C38' C43' 6.5(8) . . . . ?
O12' C37' C38' C39' 3.8(7) 2_766 . . . ?
O11' C37' C38' C39' -176.5(5) . . . . ?
C43' C38' C39' C40' -0.9(9) . . . . ?
C37' C38' C39' C40' -178.0(5) . . . . ?
C38' C39' C40' C41' 0.8(10) . . . . ?
C39' C40' C41' C42' 0.0(11) . . . . ?
C40' C41' C42' C43' -0.5(12) . . . . ?
C39' C38' C43' C42' 0.4(10) . . . . ?
C37' C38' C43' C42' 177.4(6) . . . . ?
C41' C42' C43' C38' 0.4(12) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 1.000 0.500 65.2 9.7
