#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:06:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179032 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/30/4123042.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_4123042
loop_
_publ_author_name
'Ishida, Yutaka'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Nitrogen Atom Transfer from a Dinitrogen-Derived Vanadium Nitride Complex
 to Carbon Monoxide and Isocyanide.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141125125639001
_journal_paper_doi               10.1021/ja510317h
_journal_year                    2014
_chemical_formula_moiety         'C90 H120 K2 N4 O8 V2, 0.5(C6 H14)'
_chemical_formula_sum            'C93 H127 K2 N4 O8 V2'
_chemical_formula_weight         1609.07
_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                116.880(9)
_cell_angle_beta                 96.196(9)
_cell_angle_gamma                109.314(9)
_cell_formula_units_Z            2
_cell_length_a                   17.064(2)
_cell_length_b                   17.2356(15)
_cell_length_c                   18.934(2)
_cell_measurement_reflns_used    7304
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4462.8(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2009)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.1415
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56013
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         20332
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+1.1301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.2237
_reflns_number_gt                9798
_reflns_number_total             20332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja510317h_si_002.cif
_cod_data_source_block           (ONO)VN-V-dimer-Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        4462.9(8)
_cod_database_code               4123042
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
V1 V 0.97954(5) 0.61523(6) 0.18038(5) 0.0286(2) Uani 1 1 d .
N1 N 0.9802(3) 0.5837(3) 0.0875(2) 0.0363(10) Uani 1 1 d .
O1 O 0.9780(2) 0.7331(2) 0.2321(2) 0.0370(8) Uani 1 1 d .
N2 N 1.0833(2) 0.6237(3) 0.2319(2) 0.0256(8) Uani 1 1 d .
O2 O 0.8929(2) 0.5169(2) 0.1819(2) 0.0396(9) Uani 1 1 d .
K1 K 0.90249(8) 0.38300(8) 0.00088(8) 0.0479(3) Uani 1 1 d .
C1 C 1.0003(3) 0.8240(3) 0.2950(3) 0.0286(10) Uani 1 1 d .
C2 C 0.9492(3) 0.8730(3) 0.2913(3) 0.0319(11) Uani 1 1 d .
C3 C 0.9743(3) 0.9658(4) 0.3582(3) 0.0381(12) Uani 1 1 d .
H1 H 0.9399 0.9988 0.3566 0.046 Uiso 1 1 calc R
C4 C 1.0471(3) 1.0126(3) 0.4270(3) 0.0333(11) Uani 1 1 d .
C5 C 1.0975(3) 0.9641(3) 0.4284(3) 0.0299(11) Uani 1 1 d .
H2 H 1.1477 0.9950 0.4749 0.036 Uiso 1 1 calc R
C6 C 1.0762(3) 0.8708(3) 0.3631(3) 0.0291(10) Uani 1 1 d .
C7 C 0.8697(3) 0.8250(4) 0.2163(3) 0.0402(13) Uani 1 1 d .
C8 C 0.8010(3) 0.7330(4) 0.2058(4) 0.0520(15) Uani 1 1 d .
H3 H 0.8270 0.6882 0.1997 0.078 Uiso 1 1 calc R
H4 H 0.7516 0.7026 0.1562 0.078 Uiso 1 1 calc R
H5 H 0.7807 0.7494 0.2549 0.078 Uiso 1 1 calc R
C9 C 0.8975(4) 0.8001(4) 0.1361(3) 0.0499(15) Uani 1 1 d .
H6 H 0.9411 0.8589 0.1428 0.075 Uiso 1 1 calc R
H7 H 0.8464 0.7718 0.0886 0.075 Uiso 1 1 calc R
H8 H 0.9226 0.7539 0.1263 0.075 Uiso 1 1 calc R
C10 C 0.8242(4) 0.8912(4) 0.2226(4) 0.0540(16) Uani 1 1 d .
H9 H 0.8064 0.9106 0.2732 0.081 Uiso 1 1 calc R
H10 H 0.7726 0.8562 0.1739 0.081 Uiso 1 1 calc R
H11 H 0.8647 0.9485 0.2248 0.081 Uiso 1 1 calc R
C11 C 1.0738(4) 1.1153(4) 0.4954(3) 0.0428(13) Uani 1 1 d .
H12 H 1.1097 1.1594 0.4803 0.064 Uiso 1 1 calc R
H13 H 1.1074 1.1271 0.5474 0.064 Uiso 1 1 calc R
H14 H 1.0215 1.1260 0.5028 0.064 Uiso 1 1 calc R
C12 C 1.1369(3) 0.8236(3) 0.3646(3) 0.0277(10) Uani 1 1 d .
H15 H 1.1506 0.8010 0.3114 0.033 Uiso 1 1 calc R
H16 H 1.1922 0.8731 0.4095 0.033 Uiso 1 1 calc R
C13 C 1.0778(3) 0.6447(3) 0.3132(3) 0.0255(10) Uani 1 1 d .
C14 C 1.1026(3) 0.7394(3) 0.3776(3) 0.0250(10) Uani 1 1 d .
C15 C 1.0969(3) 0.7567(3) 0.4566(3) 0.0296(10) Uani 1 1 d .
H17 H 1.1139 0.8208 0.5005 0.036 Uiso 1 1 calc R
C16 C 1.0668(3) 0.6817(3) 0.4720(3) 0.0306(11) Uani 1 1 d .
C17 C 1.0383(3) 0.5882(3) 0.4050(3) 0.0305(11) Uani 1 1 d .
H18 H 1.0154 0.5362 0.4138 0.037 Uiso 1 1 calc R
C18 C 1.0419(3) 0.5678(3) 0.3257(3) 0.0260(10) Uani 1 1 d .
C19 C 1.0695(3) 0.7003(4) 0.5600(3) 0.0342(11) Uani 1 1 d .
C20 C 1.0915(5) 0.8045(4) 0.6225(3) 0.067(2) Uani 1 1 d .
H19 H 1.0497 0.8235 0.6030 0.101 Uiso 1 1 calc R
H20 H 1.1505 0.8457 0.6286 0.101 Uiso 1 1 calc R
H21 H 1.0885 0.8117 0.6764 0.101 Uiso 1 1 calc R
C21 C 1.1401(4) 0.6750(5) 0.5888(3) 0.0516(16) Uani 1 1 d .
H22 H 1.1408 0.6830 0.6435 0.077 Uiso 1 1 calc R
H23 H 1.1971 0.7179 0.5925 0.077 Uiso 1 1 calc R
H24 H 1.1274 0.6081 0.5487 0.077 Uiso 1 1 calc R
C22 C 0.9826(4) 0.6376(5) 0.5610(3) 0.0531(16) Uani 1 1 d .
H25 H 0.9888 0.6451 0.6160 0.080 Uiso 1 1 calc R
H26 H 0.9653 0.5700 0.5189 0.080 Uiso 1 1 calc R
H27 H 0.9379 0.6574 0.5485 0.080 Uiso 1 1 calc R
C23 C 1.1581(3) 0.6115(3) 0.2137(3) 0.0253(10) Uani 1 1 d .
C24 C 1.1539(3) 0.5512(3) 0.1321(3) 0.0326(11) Uani 1 1 d .
H28 H 1.1001 0.5173 0.0890 0.039 Uiso 1 1 calc R
C25 C 1.2271(3) 0.5400(4) 0.1132(3) 0.0364(12) Uani 1 1 d .
H29 H 1.2223 0.4977 0.0573 0.044 Uiso 1 1 calc R
C26 C 1.3075(3) 0.5897(4) 0.1743(3) 0.0374(12) Uani 1 1 d .
C27 C 1.3109(3) 0.6475(3) 0.2552(3) 0.0369(12) Uani 1 1 d .
H30 H 1.3646 0.6805 0.2982 0.044 Uiso 1 1 calc R
C28 C 1.2379(3) 0.6586(3) 0.2753(3) 0.0335(11) Uani 1 1 d .
H31 H 1.2423 0.6987 0.3317 0.040 Uiso 1 1 calc R
C29 C 1.3886(4) 0.5797(4) 0.1538(4) 0.0507(15) Uani 1 1 d .
H32 H 1.4355 0.6437 0.1757 0.076 Uiso 1 1 calc R
H33 H 1.3756 0.5414 0.0934 0.076 Uiso 1 1 calc R
H34 H 1.4070 0.5475 0.1792 0.076 Uiso 1 1 calc R
C30 C 1.0110(3) 0.4649(3) 0.2539(3) 0.0318(11) Uani 1 1 d .
H35 H 1.0351 0.4311 0.2741 0.038 Uiso 1 1 calc R
H36 H 1.0365 0.4672 0.2099 0.038 Uiso 1 1 calc R
C31 C 0.8580(3) 0.4332(3) 0.1807(3) 0.0320(11) Uani 1 1 d .
C32 C 0.7665(3) 0.3751(4) 0.1469(3) 0.0329(11) Uani 1 1 d .
C33 C 0.7364(3) 0.2880(3) 0.1432(3) 0.0370(12) Uani 1 1 d .
H37 H 0.6755 0.2477 0.1192 0.044 Uiso 1 1 calc R
C34 C 0.7885(3) 0.2555(3) 0.1717(3) 0.0358(12) Uani 1 1 d .
C35 C 0.8773(3) 0.3160(3) 0.2084(3) 0.0321(11) Uani 1 1 d .
H38 H 0.9146 0.2962 0.2299 0.039 Uiso 1 1 calc R
C36 C 0.9125(3) 0.4046(3) 0.2143(3) 0.0281(10) Uani 1 1 d .
C37 C 0.7033(3) 0.4070(4) 0.1154(3) 0.0367(12) Uani 1 1 d .
C38 C 0.7227(4) 0.4184(4) 0.0421(3) 0.0474(14) Uani 1 1 d .
H39 H 0.7794 0.4729 0.0620 0.071 Uiso 1 1 calc R
H40 H 0.6772 0.4302 0.0183 0.071 Uiso 1 1 calc R
H41 H 0.7239 0.3594 -0.0005 0.071 Uiso 1 1 calc R
C39 C 0.7105(3) 0.5029(4) 0.1872(3) 0.0420(13) Uani 1 1 d .
H42 H 0.6888 0.4922 0.2294 0.063 Uiso 1 1 calc R
H43 H 0.6756 0.5269 0.1654 0.063 Uiso 1 1 calc R
H44 H 0.7717 0.5503 0.2123 0.063 Uiso 1 1 calc R
C40 C 0.6072(3) 0.3335(4) 0.0851(4) 0.0493(15) Uani 1 1 d .
H45 H 0.5989 0.2716 0.0384 0.074 Uiso 1 1 calc R
H46 H 0.5691 0.3571 0.0670 0.074 Uiso 1 1 calc R
H47 H 0.5926 0.3252 0.1306 0.074 Uiso 1 1 calc R
C41 C 0.7503(4) 0.1581(4) 0.1645(4) 0.0501(15) Uani 1 1 d .
H48 H 0.7057 0.1556 0.1930 0.075 Uiso 1 1 calc R
H49 H 0.7967 0.1488 0.1901 0.075 Uiso 1 1 calc R
H50 H 0.7238 0.1071 0.1057 0.075 Uiso 1 1 calc R
C42 C 1.0210(5) 0.2609(6) 0.0554(4) 0.083(2) Uani 1 1 d .
H51 H 1.0145 0.2254 0.0844 0.124 Uiso 1 1 calc R
H52 H 1.0592 0.3292 0.0951 0.124 Uiso 1 1 calc R
H53 H 1.0467 0.2352 0.0113 0.124 Uiso 1 1 calc R
O3 O 0.9375(3) 0.2509(3) 0.0200(2) 0.0600(11) Uani 1 1 d .
C43 C 0.8793(5) 0.1525(4) -0.0372(4) 0.0693(19) Uani 1 1 d .
H54 H 0.8802 0.1137 -0.0116 0.083 Uiso 1 1 calc R
H55 H 0.8975 0.1274 -0.0878 0.083 Uiso 1 1 calc R
C44 C 0.7887(5) 0.1447(5) -0.0600(4) 0.074(2) Uani 1 1 d .
H56 H 0.7489 0.0765 -0.1009 0.089 Uiso 1 1 calc R
H57 H 0.7695 0.1641 -0.0096 0.089 Uiso 1 1 calc R
O4 O 0.7801(3) 0.2018(3) -0.0940(3) 0.0609(11) Uani 1 1 d .
C45 C 0.7752(5) 0.1621(5) -0.1796(4) 0.075(2) Uani 1 1 d .
H58 H 0.8303 0.1586 -0.1866 0.112 Uiso 1 1 calc R
H59 H 0.7647 0.2031 -0.1986 0.112 Uiso 1 1 calc R
H60 H 0.7273 0.0973 -0.2125 0.112 Uiso 1 1 calc R
V2 V 0.45250(5) 0.27911(6) 0.39178(5) 0.0288(2) Uani 1 1 d .
N3 N 0.4417(3) 0.3768(3) 0.4274(2) 0.0327(9) Uani 1 1 d .
O5 O 0.4850(2) 0.2731(2) 0.48677(19) 0.0307(7) Uani 1 1 d .
N4 N 0.5522(2) 0.3036(3) 0.3585(2) 0.0294(9) Uani 1 1 d .
O6 O 0.3605(2) 0.1797(2) 0.29816(19) 0.0321(8) Uani 1 1 d .
K2 K 0.56344(8) 0.47228(8) 0.58797(8) 0.0462(3) Uani 1 1 d .
C46 C 0.5095(3) 0.2202(3) 0.5127(3) 0.0274(10) Uani 1 1 d .
C47 C 0.4618(3) 0.1848(3) 0.5569(3) 0.0303(11) Uani 1 1 d .
C48 C 0.4922(3) 0.1362(3) 0.5865(3) 0.0316(11) Uani 1 1 d .
H61 H 0.4611 0.1129 0.6166 0.038 Uiso 1 1 calc R
C49 C 0.5655(3) 0.1196(3) 0.5745(3) 0.0307(11) Uani 1 1 d .
C50 C 0.6095(3) 0.1536(3) 0.5293(3) 0.0299(11) Uani 1 1 d .
H62 H 0.6594 0.1427 0.5196 0.036 Uiso 1 1 calc R
C51 C 0.5827(3) 0.2032(3) 0.4978(3) 0.0283(10) Uani 1 1 d .
C52 C 0.3796(3) 0.2008(4) 0.5722(3) 0.0373(12) Uani 1 1 d .
C53 C 0.3106(3) 0.1534(4) 0.4882(3) 0.0484(15) Uani 1 1 d .
H63 H 0.3346 0.1819 0.4564 0.073 Uiso 1 1 calc R
H64 H 0.2588 0.1639 0.4979 0.073 Uiso 1 1 calc R
H65 H 0.2947 0.0841 0.4568 0.073 Uiso 1 1 calc R
C54 C 0.4027(4) 0.3088(4) 0.6247(4) 0.0489(15) Uani 1 1 d .
H66 H 0.4519 0.3393 0.6746 0.073 Uiso 1 1 calc R
H67 H 0.3522 0.3172 0.6411 0.073 Uiso 1 1 calc R
H68 H 0.4189 0.3388 0.5919 0.073 Uiso 1 1 calc R
C55 C 0.3375(4) 0.1540(5) 0.6196(4) 0.0526(16) Uani 1 1 d .
H69 H 0.3210 0.0846 0.5875 0.079 Uiso 1 1 calc R
H70 H 0.2855 0.1649 0.6276 0.079 Uiso 1 1 calc R
H71 H 0.3794 0.1827 0.6740 0.079 Uiso 1 1 calc R
C56 C 0.5985(3) 0.0720(3) 0.6127(3) 0.0368(12) Uani 1 1 d .
H72 H 0.6347 0.1201 0.6705 0.055 Uiso 1 1 calc R
H73 H 0.6334 0.0433 0.5811 0.055 Uiso 1 1 calc R
H74 H 0.5489 0.0216 0.6114 0.055 Uiso 1 1 calc R
C57 C 0.6348(3) 0.2392(3) 0.4502(3) 0.0300(11) Uani 1 1 d .
H75 H 0.6434 0.3062 0.4697 0.036 Uiso 1 1 calc R
H76 H 0.6931 0.2400 0.4624 0.036 Uiso 1 1 calc R
C58 C 0.5518(3) 0.2105(3) 0.3142(3) 0.0263(10) Uani 1 1 d .
C59 C 0.5907(3) 0.1778(3) 0.3569(3) 0.0273(10) Uani 1 1 d .
C60 C 0.5868(3) 0.0854(3) 0.3117(3) 0.0285(10) Uani 1 1 d .
H77 H 0.6142 0.0633 0.3402 0.034 Uiso 1 1 calc R
C61 C 0.5443(3) 0.0248(3) 0.2269(3) 0.0312(11) Uani 1 1 d .
C62 C 0.5010(3) 0.0572(3) 0.1875(3) 0.0316(11) Uani 1 1 d .
H78 H 0.4683 0.0152 0.1303 0.038 Uiso 1 1 calc R
C63 C 0.5041(3) 0.1495(3) 0.2294(3) 0.0301(11) Uani 1 1 d .
C64 C 0.5410(3) -0.0766(3) 0.1767(3) 0.0357(12) Uani 1 1 d .
C65 C 0.6056(5) -0.0904(5) 0.2269(4) 0.076(2) Uani 1 1 d .
H79 H 0.5918 -0.0814 0.2782 0.114 Uiso 1 1 calc R
H80 H 0.6650 -0.0431 0.2409 0.114 Uiso 1 1 calc R
H81 H 0.6016 -0.1555 0.1939 0.114 Uiso 1 1 calc R
C66 C 0.4499(4) -0.1519(4) 0.1532(4) 0.0609(18) Uani 1 1 d .
H82 H 0.4476 -0.2162 0.1203 0.091 Uiso 1 1 calc R
H83 H 0.4081 -0.1439 0.1204 0.091 Uiso 1 1 calc R
H84 H 0.4349 -0.1443 0.2038 0.091 Uiso 1 1 calc R
C67 C 0.5652(4) -0.0915(4) 0.0976(3) 0.0499(15) Uani 1 1 d .
H85 H 0.5616 -0.1566 0.0658 0.075 Uiso 1 1 calc R
H86 H 0.6248 -0.0442 0.1125 0.075 Uiso 1 1 calc R
H87 H 0.5246 -0.0833 0.0637 0.075 Uiso 1 1 calc R
C68 C 0.6245(3) 0.3840(3) 0.3711(3) 0.0255(10) Uani 1 1 d .
C69 C 0.6312(3) 0.4770(3) 0.4182(3) 0.0315(11) Uani 1 1 d .
H88 H 0.5874 0.4867 0.4436 0.038 Uiso 1 1 calc R
C70 C 0.7004(3) 0.5555(3) 0.4287(3) 0.0329(11) Uani 1 1 d .
H89 H 0.7031 0.6180 0.4612 0.040 Uiso 1 1 calc R
C71 C 0.7665(3) 0.5456(3) 0.3928(3) 0.0302(11) Uani 1 1 d .
C72 C 0.7609(3) 0.4536(3) 0.3484(3) 0.0332(11) Uani 1 1 d .
H90 H 0.8060 0.4446 0.3249 0.040 Uiso 1 1 calc R
C73 C 0.6915(3) 0.3729(3) 0.3368(3) 0.0310(11) Uani 1 1 d .
H91 H 0.6900 0.3107 0.3057 0.037 Uiso 1 1 calc R
C74 C 0.8376(3) 0.6310(3) 0.3994(3) 0.0407(13) Uani 1 1 d .
H92 H 0.8764 0.6098 0.3686 0.061 Uiso 1 1 calc R
H93 H 0.8712 0.6784 0.4580 0.061 Uiso 1 1 calc R
H94 H 0.8115 0.6603 0.3759 0.061 Uiso 1 1 calc R
C75 C 0.4593(3) 0.1838(3) 0.1840(3) 0.0309(11) Uani 1 1 d .
H95 H 0.4739 0.1660 0.1313 0.037 Uiso 1 1 calc R
H96 H 0.4859 0.2550 0.2179 0.037 Uiso 1 1 calc R
C76 C 0.3158(3) 0.1527(3) 0.2216(3) 0.0301(11) Uani 1 1 d .
C77 C 0.2242(3) 0.1259(3) 0.1989(3) 0.0325(11) Uani 1 1 d .
C78 C 0.1829(3) 0.0983(4) 0.1185(3) 0.0380(12) Uani 1 1 d .
H97 H 0.1222 0.0818 0.1035 0.046 Uiso 1 1 calc R
C79 C 0.2247(3) 0.0933(4) 0.0590(3) 0.0386(12) Uani 1 1 d .
C80 C 0.3140(3) 0.1190(4) 0.0831(3) 0.0373(12) Uani 1 1 d .
H98 H 0.3443 0.1159 0.0434 0.045 Uiso 1 1 calc R
C81 C 0.3606(3) 0.1490(3) 0.1627(3) 0.0305(11) Uani 1 1 d .
C82 C 0.1723(3) 0.1271(4) 0.2611(3) 0.0371(12) Uani 1 1 d .
C83 C 0.2069(3) 0.2276(4) 0.3387(3) 0.0431(13) Uani 1 1 d .
H99 H 0.2689 0.2499 0.3652 0.065 Uiso 1 1 calc R
H100 H 0.1743 0.2252 0.3777 0.065 Uiso 1 1 calc R
H101 H 0.1998 0.2722 0.3226 0.065 Uiso 1 1 calc R
C84 C 0.0748(3) 0.0964(4) 0.2230(4) 0.0502(15) Uani 1 1 d .
H102 H 0.0437 0.0943 0.2632 0.075 Uiso 1 1 calc R
H103 H 0.0500 0.0326 0.1723 0.075 Uiso 1 1 calc R
H104 H 0.0687 0.1431 0.2093 0.075 Uiso 1 1 calc R
C85 C 0.1767(3) 0.0536(4) 0.2852(3) 0.0431(13) Uani 1 1 d .
H105 H 0.2378 0.0674 0.3058 0.065 Uiso 1 1 calc R
H106 H 0.1461 -0.0116 0.2363 0.065 Uiso 1 1 calc R
H107 H 0.1490 0.0586 0.3289 0.065 Uiso 1 1 calc R
C86 C 0.1765(4) 0.0628(5) -0.0276(3) 0.0578(17) Uani 1 1 d .
H108 H 0.2183 0.0707 -0.0582 0.087 Uiso 1 1 calc R
H109 H 0.1457 0.1027 -0.0240 0.087 Uiso 1 1 calc R
H110 H 0.1344 -0.0049 -0.0567 0.087 Uiso 1 1 calc R
C87 C 0.7895(4) 0.5122(5) 0.6162(4) 0.072(2) Uani 1 1 d .
H111 H 0.8470 0.5664 0.6383 0.108 Uiso 1 1 calc R
H112 H 0.7657 0.4860 0.5567 0.108 Uiso 1 1 calc R
H113 H 0.7952 0.4621 0.6247 0.108 Uiso 1 1 calc R
O7 O 0.7319(2) 0.5449(3) 0.6589(3) 0.0549(11) Uani 1 1 d .
C88 C 0.7630(4) 0.5870(5) 0.7467(4) 0.0662(19) Uani 1 1 d .
H114 H 0.8236 0.6374 0.7691 0.079 Uiso 1 1 calc R
H115 H 0.7627 0.5373 0.7595 0.079 Uiso 1 1 calc R
C89 C 0.7051(5) 0.6300(5) 0.7852(4) 0.077(2) Uani 1 1 d .
H116 H 0.7281 0.6635 0.8465 0.092 Uiso 1 1 calc R
H117 H 0.7040 0.6780 0.7705 0.092 Uiso 1 1 calc R
O8 O 0.6180(3) 0.5560(3) 0.7565(2) 0.0593(11) Uani 1 1 d .
C90 C 0.5572(6) 0.5921(6) 0.7866(6) 0.112(3) Uani 1 1 d .
H118 H 0.5785 0.6312 0.8475 0.168 Uiso 1 1 calc R
H119 H 0.5007 0.5381 0.7687 0.168 Uiso 1 1 calc R
H120 H 0.5505 0.6318 0.7644 0.168 Uiso 1 1 calc R
C91 C 0.6156(6) 0.6636(7) 0.0079(6) 0.125(3) Uani 1 1 d U
H121 H 0.6689 0.6542 0.0153 0.187 Uiso 1 1 calc R
H122 H 0.6313 0.7309 0.0248 0.187 Uiso 1 1 calc R
H123 H 0.5801 0.6216 -0.0506 0.187 Uiso 1 1 calc R
C92 C 0.5652(5) 0.6397(5) 0.0600(5) 0.0821(17) Uani 1 1 d U
H124 H 0.5124 0.6509 0.0530 0.098 Uiso 1 1 calc R
H125 H 0.6010 0.6840 0.1191 0.098 Uiso 1 1 calc R
C93 C 0.5374(4) 0.5362(5) 0.0396(4) 0.0693(16) Uani 1 1 d U
H126 H 0.5879 0.5201 0.0343 0.083 Uiso 1 1 calc R
H127 H 0.5202 0.5313 0.0862 0.083 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N1 V1 O1 109.95(19) . .
N1 V1 N2 105.05(19) . .
O1 V1 N2 109.49(15) . .
N1 V1 O2 110.32(19) . .
O1 V1 O2 116.59(16) . .
N2 V1 O2 104.71(15) . .
N1 V1 K1 49.60(15) . .
O1 V1 K1 149.22(11) . .
N2 V1 K1 99.12(11) . .
O2 V1 K1 64.41(11) . .
V1 N1 K1 104.65(19) . .
V1 N1 K1 140.0(2) . 2_765
K1 N1 K1 100.47(13) . 2_765
C1 O1 V1 156.8(3) . .
C23 N2 C13 116.3(4) . .
C23 N2 V1 139.8(3) . .
C13 N2 V1 103.8(3) . .
C31 O2 V1 155.2(3) . .
C31 O2 K1 84.0(3) . .
V1 O2 K1 84.11(12) . .
O4 K1 O3 64.37(13) . .
O4 K1 N1 160.06(13) . .
O3 K1 N1 133.84(13) . .
O4 K1 N1 108.45(13) . 2_765
O3 K1 N1 98.38(13) . 2_765
N1 K1 N1 79.53(13) . 2_765
O4 K1 O2 118.84(11) . .
O3 K1 O2 101.68(11) . .
N1 K1 O2 55.87(10) . .
N1 K1 O2 132.70(11) 2_765 .
O4 K1 C31 98.28(13) . .
O3 K1 C31 82.14(12) . .
N1 K1 C31 79.27(11) . .
N1 K1 C31 150.64(12) 2_765 .
O2 K1 C31 23.66(9) . .
O4 K1 C24 93.89(13) . 2_765
O3 K1 C24 146.79(12) . 2_765
N1 K1 C24 72.98(12) . 2_765
N1 K1 C24 63.41(12) 2_765 2_765
O2 K1 C24 111.03(10) . 2_765
C31 K1 C24 127.76(12) . 2_765
O4 K1 C44 22.79(14) . .
O3 K1 C44 43.47(16) . .
N1 K1 C44 164.71(15) . .
N1 K1 C44 115.13(16) 2_765 .
O2 K1 C44 108.84(14) . .
C31 K1 C44 85.48(14) . .
C24 K1 C44 116.57(15) 2_765 .
O4 K1 V1 149.48(10) . .
O3 K1 V1 116.93(10) . .
N1 K1 V1 25.75(8) . .
N1 K1 V1 101.58(9) 2_765 .
O2 K1 V1 31.47(6) . .
C31 K1 V1 54.08(8) . .
C24 K1 V1 94.70(9) 2_765 .
C44 K1 V1 139.32(12) . .
O4 K1 K1 144.58(11) . 2_765
O3 K1 K1 122.90(11) . 2_765
N1 K1 K1 40.05(8) . 2_765
N1 K1 K1 39.48(9) 2_765 2_765
O2 K1 K1 94.65(7) . 2_765
C31 K1 K1 116.74(9) . 2_765
C24 K1 K1 61.18(9) 2_765 2_765
C44 K1 K1 154.35(14) . 2_765
V1 K1 K1 63.19(3) . 2_765
O1 C1 C6 119.7(4) . .
O1 C1 C2 120.2(4) . .
C6 C1 C2 120.1(4) . .
C3 C2 C1 117.8(5) . .
C3 C2 C7 121.7(4) . .
C1 C2 C7 120.5(4) . .
C4 C3 C2 123.4(5) . .
C4 C3 H1 118.3 . .
C2 C3 H1 118.3 . .
C5 C4 C3 117.9(4) . .
C5 C4 C11 121.1(5) . .
C3 C4 C11 120.9(5) . .
C4 C5 C6 121.7(5) . .
C4 C5 H2 119.2 . .
C6 C5 H2 119.2 . .
C5 C6 C1 119.1(4) . .
C5 C6 C12 119.6(4) . .
C1 C6 C12 121.2(4) . .
C2 C7 C8 111.3(4) . .
C2 C7 C10 112.8(4) . .
C8 C7 C10 107.1(4) . .
C2 C7 C9 110.1(4) . .
C8 C7 C9 109.5(5) . .
C10 C7 C9 105.8(4) . .
C7 C8 H3 109.5 . .
C7 C8 H4 109.5 . .
H3 C8 H4 109.5 . .
C7 C8 H5 109.5 . .
H3 C8 H5 109.5 . .
H4 C8 H5 109.5 . .
C7 C9 H6 109.5 . .
C7 C9 H7 109.5 . .
H6 C9 H7 109.5 . .
C7 C9 H8 109.5 . .
H6 C9 H8 109.5 . .
H7 C9 H8 109.5 . .
C7 C10 H9 109.5 . .
C7 C10 H10 109.5 . .
H9 C10 H10 109.5 . .
C7 C10 H11 109.5 . .
H9 C10 H11 109.5 . .
H10 C10 H11 109.5 . .
C4 C11 H12 109.5 . .
C4 C11 H13 109.5 . .
H12 C11 H13 109.5 . .
C4 C11 H14 109.5 . .
H12 C11 H14 109.5 . .
H13 C11 H14 109.5 . .
C14 C12 C6 115.9(4) . .
C14 C12 H15 108.3 . .
C6 C12 H15 108.3 . .
C14 C12 H16 108.3 . .
C6 C12 H16 108.3 . .
H15 C12 H16 107.4 . .
C14 C13 C18 120.3(4) . .
C14 C13 N2 121.0(4) . .
C18 C13 N2 118.5(4) . .
C13 C14 C15 119.0(4) . .
C13 C14 C12 121.5(4) . .
C15 C14 C12 119.4(4) . .
C16 C15 C14 121.5(4) . .
C16 C15 H17 119.2 . .
C14 C15 H17 119.2 . .
C17 C16 C15 117.5(4) . .
C17 C16 C19 120.3(4) . .
C15 C16 C19 122.1(4) . .
C18 C17 C16 122.8(4) . .
C18 C17 H18 118.6 . .
C16 C17 H18 118.6 . .
C17 C18 C13 118.6(4) . .
C17 C18 C30 121.5(4) . .
C13 C18 C30 119.8(4) . .
C20 C19 C22 107.8(5) . .
C20 C19 C21 108.3(5) . .
C22 C19 C21 108.3(4) . .
C20 C19 C16 112.6(4) . .
C22 C19 C16 111.7(4) . .
C21 C19 C16 108.0(4) . .
C19 C20 H19 109.5 . .
C19 C20 H20 109.5 . .
H19 C20 H20 109.5 . .
C19 C20 H21 109.5 . .
H19 C20 H21 109.5 . .
H20 C20 H21 109.5 . .
C19 C21 H22 109.5 . .
C19 C21 H23 109.5 . .
H22 C21 H23 109.5 . .
C19 C21 H24 109.5 . .
H22 C21 H24 109.5 . .
H23 C21 H24 109.5 . .
C19 C22 H25 109.5 . .
C19 C22 H26 109.5 . .
H25 C22 H26 109.5 . .
C19 C22 H27 109.5 . .
H25 C22 H27 109.5 . .
H26 C22 H27 109.5 . .
C28 C23 C24 117.8(4) . .
C28 C23 N2 122.0(4) . .
C24 C23 N2 120.2(4) . .
C25 C24 C23 120.9(5) . .
C25 C24 K1 99.6(3) . 2_765
C23 C24 K1 113.9(3) . 2_765
C25 C24 H28 119.6 . .
C23 C24 H28 119.6 . .
K1 C24 H28 54.6 2_765 .
C24 C25 C26 121.4(5) . .
C24 C25 H29 119.3 . .
C26 C25 H29 119.3 . .
C27 C26 C25 117.5(5) . .
C27 C26 C29 120.7(5) . .
C25 C26 C29 121.8(5) . .
C26 C27 C28 121.8(5) . .
C26 C27 H30 119.1 . .
C28 C27 H30 119.1 . .
C27 C28 C23 120.6(5) . .
C27 C28 H31 119.7 . .
C23 C28 H31 119.7 . .
C26 C29 H32 109.5 . .
C26 C29 H33 109.5 . .
H32 C29 H33 109.5 . .
C26 C29 H34 109.5 . .
H32 C29 H34 109.5 . .
H33 C29 H34 109.5 . .
C18 C30 C36 116.8(4) . .
C18 C30 H35 108.1 . .
C36 C30 H35 108.1 . .
C18 C30 H36 108.1 . .
C36 C30 H36 108.1 . .
H35 C30 H36 107.3 . .
O2 C31 C36 119.7(4) . .
O2 C31 C32 120.4(4) . .
C36 C31 C32 119.9(4) . .
O2 C31 K1 72.3(2) . .
C36 C31 K1 100.5(3) . .
C32 C31 K1 97.8(3) . .
C33 C32 C31 117.1(4) . .
C33 C32 C37 121.1(4) . .
C31 C32 C37 121.9(4) . .
C34 C33 C32 124.5(5) . .
C34 C33 H37 117.8 . .
C32 C33 H37 117.8 . .
C33 C34 C35 117.3(4) . .
C33 C34 C41 121.3(5) . .
C35 C34 C41 121.4(5) . .
C36 C35 C34 121.6(5) . .
C36 C35 H38 119.2 . .
C34 C35 H38 119.2 . .
C35 C36 C31 119.5(4) . .
C35 C36 C30 117.7(4) . .
C31 C36 C30 122.7(4) . .
C32 C37 C38 110.9(4) . .
C32 C37 C40 112.0(4) . .
C38 C37 C40 107.5(4) . .
C32 C37 C39 109.8(4) . .
C38 C37 C39 110.2(4) . .
C40 C37 C39 106.3(4) . .
C37 C38 H39 109.5 . .
C37 C38 H40 109.5 . .
H39 C38 H40 109.5 . .
C37 C38 H41 109.5 . .
H39 C38 H41 109.5 . .
H40 C38 H41 109.5 . .
C37 C39 H42 109.5 . .
C37 C39 H43 109.5 . .
H42 C39 H43 109.5 . .
C37 C39 H44 109.5 . .
H42 C39 H44 109.5 . .
H43 C39 H44 109.5 . .
C37 C40 H45 109.5 . .
C37 C40 H46 109.5 . .
H45 C40 H46 109.5 . .
C37 C40 H47 109.5 . .
H45 C40 H47 109.5 . .
H46 C40 H47 109.5 . .
C34 C41 H48 109.5 . .
C34 C41 H49 109.5 . .
H48 C41 H49 109.5 . .
C34 C41 H50 109.5 . .
H48 C41 H50 109.5 . .
H49 C41 H50 109.5 . .
O3 C42 H51 109.5 . .
O3 C42 H52 109.5 . .
H51 C42 H52 109.5 . .
O3 C42 H53 109.5 . .
H51 C42 H53 109.5 . .
H52 C42 H53 109.5 . .
C43 O3 C42 111.5(5) . .
C43 O3 K1 116.8(4) . .
C42 O3 K1 126.7(4) . .
O3 C43 C44 109.0(5) . .
O3 C43 H54 109.9 . .
C44 C43 H54 109.9 . .
O3 C43 H55 109.9 . .
C44 C43 H55 109.9 . .
H54 C43 H55 108.3 . .
O4 C44 C43 114.9(5) . .
O4 C44 K1 46.3(3) . .
C43 C44 K1 82.2(4) . .
O4 C44 H56 108.5 . .
C43 C44 H56 108.5 . .
K1 C44 H56 153.8 . .
O4 C44 H57 108.5 . .
C43 C44 H57 108.5 . .
K1 C44 H57 90.7 . .
H56 C44 H57 107.5 . .
C45 O4 C44 115.2(5) . .
C45 O4 K1 112.2(4) . .
C44 O4 K1 110.9(3) . .
O4 C45 H58 109.5 . .
O4 C45 H59 109.5 . .
H58 C45 H59 109.5 . .
O4 C45 H60 109.5 . .
H58 C45 H60 109.5 . .
H59 C45 H60 109.5 . .
N3 V2 O6 111.40(18) . .
N3 V2 N4 104.35(18) . .
O6 V2 N4 107.31(16) . .
N3 V2 O5 103.94(17) . .
O6 V2 O5 123.09(14) . .
N4 V2 O5 105.17(15) . .
N3 V2 K2 56.30(15) . .
O6 V2 K2 160.22(10) . .
N4 V2 K2 91.50(12) . .
O5 V2 K2 54.56(10) . .
V2 N3 K2 150.5(2) . 2_666
V2 N3 K2 96.05(17) . .
K2 N3 K2 103.09(13) 2_666 .
C46 O5 V2 142.8(3) . .
C46 O5 K2 118.9(3) . .
V2 O5 K2 91.89(12) . .
C68 N4 C58 118.3(4) . .
C68 N4 V2 138.4(3) . .
C58 N4 V2 103.0(3) . .
C76 O6 V2 143.5(3) . .
O7 K2 O8 63.45(14) . .
O7 K2 N3 98.97(12) . 2_666
O8 K2 N3 101.58(12) . 2_666
O7 K2 O5 113.80(12) . .
O8 K2 O5 119.79(11) . .
N3 K2 O5 135.20(11) 2_666 .
O7 K2 N3 139.89(13) . .
O8 K2 N3 156.64(13) . .
N3 K2 N3 76.91(13) 2_666 .
O5 K2 N3 58.30(10) . .
O7 K2 V2 124.75(10) . .
O8 K2 V2 152.51(9) . .
N3 K2 V2 102.51(9) 2_666 .
O5 K2 V2 33.55(7) . .
N3 K2 V2 27.65(8) . .
O7 K2 C89 43.59(16) . .
O8 K2 C89 23.87(14) . .
N3 K2 C89 90.92(15) 2_666 .
O5 K2 C89 133.88(14) . .
N3 K2 C89 167.61(15) . .
V2 K2 C89 164.30(14) . .
O7 K2 C88 20.78(14) . .
O8 K2 C88 42.68(15) . .
N3 K2 C88 102.01(14) 2_666 .
O5 K2 C88 119.59(13) . .
N3 K2 C88 160.68(14) . .
V2 K2 C88 141.19(13) . .
C89 K2 C88 24.59(15) . .
O7 K2 K2 126.38(10) . 2_666
O8 K2 K2 136.10(10) . 2_666
N3 K2 K2 39.07(9) 2_666 2_666
O5 K2 K2 96.14(8) . 2_666
N3 K2 K2 37.85(8) . 2_666
V2 K2 K2 64.11(3) . 2_666
C89 K2 K2 129.94(13) . 2_666
C88 K2 K2 137.87(12) . 2_666
O5 C46 C51 120.2(4) . .
O5 C46 C47 119.5(4) . .
C51 C46 C47 120.2(4) . .
C48 C47 C46 117.4(4) . .
C48 C47 C52 121.5(4) . .
C46 C47 C52 121.0(4) . .
C47 C48 C49 124.1(4) . .
C47 C48 H61 118.0 . .
C49 C48 H61 118.0 . .
C48 C49 C50 116.8(4) . .
C48 C49 C56 121.5(4) . .
C50 C49 C56 121.5(4) . .
C49 C50 C51 122.2(4) . .
C49 C50 H62 118.9 . .
C51 C50 H62 118.9 . .
C50 C51 C46 119.1(4) . .
C50 C51 C57 119.1(4) . .
C46 C51 C57 121.7(4) . .
C53 C52 C54 110.7(4) . .
C53 C52 C55 106.9(4) . .
C54 C52 C55 107.1(4) . .
C53 C52 C47 109.5(4) . .
C54 C52 C47 110.8(4) . .
C55 C52 C47 111.8(4) . .
C52 C53 H63 109.5 . .
C52 C53 H64 109.5 . .
H63 C53 H64 109.5 . .
C52 C53 H65 109.5 . .
H63 C53 H65 109.5 . .
H64 C53 H65 109.5 . .
C52 C54 H66 109.5 . .
C52 C54 H67 109.5 . .
H66 C54 H67 109.5 . .
C52 C54 H68 109.5 . .
H66 C54 H68 109.5 . .
H67 C54 H68 109.5 . .
C52 C55 H69 109.5 . .
C52 C55 H70 109.5 . .
H69 C55 H70 109.5 . .
C52 C55 H71 109.5 . .
H69 C55 H71 109.5 . .
H70 C55 H71 109.5 . .
C49 C56 H72 109.5 . .
C49 C56 H73 109.5 . .
H72 C56 H73 109.5 . .
C49 C56 H74 109.5 . .
H72 C56 H74 109.5 . .
H73 C56 H74 109.5 . .
C59 C57 C51 112.8(4) . .
C59 C57 H75 109.0 . .
C51 C57 H75 109.0 . .
C59 C57 H76 109.0 . .
C51 C57 H76 109.0 . .
H75 C57 H76 107.8 . .
C59 C58 C63 120.8(4) . .
C59 C58 N4 120.2(4) . .
C63 C58 N4 118.6(4) . .
C58 C59 C60 118.4(4) . .
C58 C59 C57 121.5(4) . .
C60 C59 C57 120.1(4) . .
C61 C60 C59 122.4(4) . .
C61 C60 H77 118.8 . .
C59 C60 H77 118.8 . .
C60 C61 C62 117.6(4) . .
C60 C61 C64 122.5(4) . .
C62 C61 C64 119.9(4) . .
C61 C62 C63 122.2(5) . .
C61 C62 H78 118.9 . .
C63 C62 H78 118.9 . .
C62 C63 C58 118.3(4) . .
C62 C63 C75 120.9(4) . .
C58 C63 C75 120.8(4) . .
C66 C64 C65 109.1(5) . .
C66 C64 C67 109.1(4) . .
C65 C64 C67 107.4(5) . .
C66 C64 C61 109.6(4) . .
C65 C64 C61 111.2(4) . .
C67 C64 C61 110.4(4) . .
C64 C65 H79 109.5 . .
C64 C65 H80 109.5 . .
H79 C65 H80 109.5 . .
C64 C65 H81 109.5 . .
H79 C65 H81 109.5 . .
H80 C65 H81 109.5 . .
C64 C66 H82 109.5 . .
C64 C66 H83 109.5 . .
H82 C66 H83 109.5 . .
C64 C66 H84 109.5 . .
H82 C66 H84 109.5 . .
H83 C66 H84 109.5 . .
C64 C67 H85 109.5 . .
C64 C67 H86 109.5 . .
H85 C67 H86 109.5 . .
C64 C67 H87 109.5 . .
H85 C67 H87 109.5 . .
H86 C67 H87 109.5 . .
C69 C68 C73 117.8(4) . .
C69 C68 N4 120.9(4) . .
C73 C68 N4 121.3(4) . .
C70 C69 C68 121.1(4) . .
C70 C69 H88 119.4 . .
C68 C69 H88 119.4 . .
C69 C70 C71 121.9(4) . .
C69 C70 H89 119.0 . .
C71 C70 H89 119.0 . .
C72 C71 C70 116.6(4) . .
C72 C71 C74 122.2(4) . .
C70 C71 C74 121.1(4) . .
C71 C72 C73 122.6(4) . .
C71 C72 H90 118.7 . .
C73 C72 H90 118.7 . .
C68 C73 C72 119.9(4) . .
C68 C73 H91 120.0 . .
C72 C73 H91 120.0 . .
C71 C74 H92 109.5 . .
C71 C74 H93 109.5 . .
H92 C74 H93 109.5 . .
C71 C74 H94 109.5 . .
H92 C74 H94 109.5 . .
H93 C74 H94 109.5 . .
C63 C75 C81 119.7(4) . .
C63 C75 H95 107.4 . .
C81 C75 H95 107.4 . .
C63 C75 H96 107.4 . .
C81 C75 H96 107.4 . .
H95 C75 H96 106.9 . .
O6 C76 C81 118.8(4) . .
O6 C76 C77 121.3(4) . .
C81 C76 C77 119.8(4) . .
C78 C77 C76 117.6(4) . .
C78 C77 C82 120.9(4) . .
C76 C77 C82 121.5(4) . .
C79 C78 C77 124.1(5) . .
C79 C78 H97 118.0 . .
C77 C78 H97 118.0 . .
C78 C79 C80 116.7(5) . .
C78 C79 C86 121.9(5) . .
C80 C79 C86 121.4(5) . .
C81 C80 C79 122.9(4) . .
C81 C80 H98 118.5 . .
C79 C80 H98 118.5 . .
C80 C81 C76 118.8(4) . .
C80 C81 C75 118.1(4) . .
C76 C81 C75 122.9(4) . .
C83 C82 C84 106.6(4) . .
C83 C82 C77 111.6(4) . .
C84 C82 C77 112.1(4) . .
C83 C82 C85 110.6(4) . .
C84 C82 C85 106.7(4) . .
C77 C82 C85 109.0(4) . .
C82 C83 H99 109.5 . .
C82 C83 H100 109.5 . .
H99 C83 H100 109.5 . .
C82 C83 H101 109.5 . .
H99 C83 H101 109.5 . .
H100 C83 H101 109.5 . .
C82 C84 H102 109.5 . .
C82 C84 H103 109.5 . .
H102 C84 H103 109.5 . .
C82 C84 H104 109.5 . .
H102 C84 H104 109.5 . .
H103 C84 H104 109.5 . .
C82 C85 H105 109.5 . .
C82 C85 H106 109.5 . .
H105 C85 H106 109.5 . .
C82 C85 H107 109.5 . .
H105 C85 H107 109.5 . .
H106 C85 H107 109.5 . .
C79 C86 H108 109.5 . .
C79 C86 H109 109.5 . .
H108 C86 H109 109.5 . .
C79 C86 H110 109.5 . .
H108 C86 H110 109.5 . .
H109 C86 H110 109.5 . .
O7 C87 H111 109.5 . .
O7 C87 H112 109.5 . .
H111 C87 H112 109.5 . .
O7 C87 H113 109.5 . .
H111 C87 H113 109.5 . .
H112 C87 H113 109.5 . .
C88 O7 C87 113.2(5) . .
C88 O7 K2 118.4(4) . .
C87 O7 K2 123.3(4) . .
O7 C88 C89 108.5(5) . .
O7 C88 K2 40.8(3) . .
C89 C88 K2 73.4(4) . .
O7 C88 H114 110.0 . .
C89 C88 H114 110.0 . .
K2 C88 H114 143.4 . .
O7 C88 H115 110.0 . .
C89 C88 H115 110.0 . .
K2 C88 H115 104.0 . .
H114 C88 H115 108.4 . .
O8 C89 C88 110.1(5) . .
O8 C89 K2 50.0(3) . .
C88 C89 K2 82.0(4) . .
O8 C89 H116 109.6 . .
C88 C89 H116 109.6 . .
K2 C89 H116 159.6 . .
O8 C89 H117 109.6 . .
C88 C89 H117 109.6 . .
K2 C89 H117 82.2 . .
H116 C89 H117 108.1 . .
C90 O8 C89 113.6(6) . .
C90 O8 K2 106.3(5) . .
C89 O8 K2 106.2(3) . .
O8 C90 H118 109.5 . .
O8 C90 H119 109.5 . .
H118 C90 H119 109.5 . .
O8 C90 H120 109.5 . .
H118 C90 H120 109.5 . .
H119 C90 H120 109.5 . .
C92 C91 H121 109.5 . .
C92 C91 H122 109.5 . .
H121 C91 H122 109.5 . .
C92 C91 H123 109.5 . .
H121 C91 H123 109.5 . .
H122 C91 H123 109.5 . .
C91 C92 C93 114.2(7) . .
C91 C92 H124 108.7 . .
C93 C92 H124 108.7 . .
C91 C92 H125 108.7 . .
C93 C92 H125 108.7 . .
H124 C92 H125 107.6 . .
C93 C93 C92 113.1(7) 2_665 .
C93 C93 H126 109.0 2_665 .
C92 C93 H126 109.0 . .
C93 C93 H127 109.0 2_665 .
C92 C93 H127 109.0 . .
H126 C93 H127 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 N1 1.591(4) .
V1 O1 1.824(3) .
V1 N2 1.853(4) .
V1 O2 1.860(3) .
V1 K1 3.5432(16) .
N1 K1 2.789(4) .
N1 K1 2.823(4) 2_765
O1 C1 1.356(5) .
N2 C23 1.415(5) .
N2 C13 1.436(5) .
O2 C31 1.354(5) .
O2 K1 3.213(4) .
K1 O4 2.673(4) .
K1 O3 2.697(4) .
K1 N1 2.823(4) 2_765
K1 C31 3.354(5) .
K1 C24 3.367(5) 2_765
K1 C44 3.453(6) .
K1 K1 4.314(2) 2_765
C1 C6 1.414(6) .
C1 C2 1.416(6) .
C2 C3 1.394(6) .
C2 C7 1.523(7) .
C3 C4 1.389(7) .
C3 H1 0.9500 .
C4 C5 1.389(6) .
C4 C11 1.511(6) .
C5 C6 1.403(6) .
C5 H2 0.9500 .
C6 C12 1.519(6) .
C7 C8 1.538(7) .
C7 C10 1.549(7) .
C7 C9 1.556(7) .
C8 H3 0.9800 .
C8 H4 0.9800 .
C8 H5 0.9800 .
C9 H6 0.9800 .
C9 H7 0.9800 .
C9 H8 0.9800 .
C10 H9 0.9800 .
C10 H10 0.9800 .
C10 H11 0.9800 .
C11 H12 0.9800 .
C11 H13 0.9800 .
C11 H14 0.9800 .
C12 C14 1.517(6) .
C12 H15 0.9900 .
C12 H16 0.9900 .
C13 C14 1.400(6) .
C13 C18 1.401(6) .
C14 C15 1.409(6) .
C15 C16 1.396(6) .
C15 H17 0.9500 .
C16 C17 1.394(6) .
C16 C19 1.541(6) .
C17 C18 1.393(6) .
C17 H18 0.9500 .
C18 C30 1.523(6) .
C19 C20 1.518(7) .
C19 C22 1.527(7) .
C19 C21 1.535(7) .
C20 H19 0.9800 .
C20 H20 0.9800 .
C20 H21 0.9800 .
C21 H22 0.9800 .
C21 H23 0.9800 .
C21 H24 0.9800 .
C22 H25 0.9800 .
C22 H26 0.9800 .
C22 H27 0.9800 .
C23 C28 1.394(6) .
C23 C24 1.396(6) .
C24 C25 1.385(6) .
C24 K1 3.367(5) 2_765
C24 H28 0.9500 .
C25 C26 1.392(7) .
C25 H29 0.9500 .
C26 C27 1.380(7) .
C26 C29 1.520(7) .
C27 C28 1.389(6) .
C27 H30 0.9500 .
C28 H31 0.9500 .
C29 H32 0.9800 .
C29 H33 0.9800 .
C29 H34 0.9800 .
C30 C36 1.528(6) .
C30 H35 0.9900 .
C30 H36 0.9900 .
C31 C36 1.404(6) .
C31 C32 1.421(6) .
C32 C33 1.381(6) .
C32 C37 1.539(7) .
C33 C34 1.377(7) .
C33 H37 0.9500 .
C34 C35 1.393(6) .
C34 C41 1.520(6) .
C35 C36 1.390(6) .
C35 H38 0.9500 .
C37 C38 1.542(7) .
C37 C40 1.546(6) .
C37 C39 1.547(7) .
C38 H39 0.9800 .
C38 H40 0.9800 .
C38 H41 0.9800 .
C39 H42 0.9800 .
C39 H43 0.9800 .
C39 H44 0.9800 .
C40 H45 0.9800 .
C40 H46 0.9800 .
C40 H47 0.9800 .
C41 H48 0.9800 .
C41 H49 0.9800 .
C41 H50 0.9800 .
C42 O3 1.426(7) .
C42 H51 0.9800 .
C42 H52 0.9800 .
C42 H53 0.9800 .
O3 C43 1.425(7) .
C43 C44 1.503(9) .
C43 H54 0.9900 .
C43 H55 0.9900 .
C44 O4 1.432(7) .
C44 H56 0.9900 .
C44 H57 0.9900 .
O4 C45 1.425(7) .
C45 H58 0.9800 .
C45 H59 0.9800 .
C45 H60 0.9800 .
V2 N3 1.589(4) .
V2 O6 1.848(3) .
V2 N4 1.861(4) .
V2 O5 1.883(3) .
V2 K2 3.4054(16) .
N3 K2 2.774(4) 2_666
N3 K2 2.849(4) .
O5 C46 1.363(5) .
O5 K2 2.776(3) .
N4 C68 1.417(5) .
N4 C58 1.434(5) .
O6 C76 1.348(5) .
K2 O7 2.627(4) .
K2 O8 2.728(4) .
K2 N3 2.774(4) 2_666
K2 C89 3.422(7) .
K2 C88 3.536(6) .
K2 K2 4.403(2) 2_666
C46 C51 1.403(6) .
C46 C47 1.421(6) .
C47 C48 1.391(6) .
C47 C52 1.548(6) .
C48 C49 1.391(6) .
C48 H61 0.9500 .
C49 C50 1.394(6) .
C49 C56 1.505(6) .
C50 C51 1.399(6) .
C50 H62 0.9500 .
C51 C57 1.518(6) .
C52 C53 1.538(7) .
C52 C54 1.539(7) .
C52 C55 1.545(7) .
C53 H63 0.9800 .
C53 H64 0.9800 .
C53 H65 0.9800 .
C54 H66 0.9800 .
C54 H67 0.9800 .
C54 H68 0.9800 .
C55 H69 0.9800 .
C55 H70 0.9800 .
C55 H71 0.9800 .
C56 H72 0.9800 .
C56 H73 0.9800 .
C56 H74 0.9800 .
C57 C59 1.518(6) .
C57 H75 0.9900 .
C57 H76 0.9900 .
C58 C59 1.398(6) .
C58 C63 1.405(6) .
C59 C60 1.399(6) .
C60 C61 1.388(6) .
C60 H77 0.9500 .
C61 C62 1.394(6) .
C61 C64 1.544(6) .
C62 C63 1.400(6) .
C62 H78 0.9500 .
C63 C75 1.512(6) .
C64 C66 1.514(7) .
C64 C65 1.527(7) .
C64 C67 1.529(7) .
C65 H79 0.9800 .
C65 H80 0.9800 .
C65 H81 0.9800 .
C66 H82 0.9800 .
C66 H83 0.9800 .
C66 H84 0.9800 .
C67 H85 0.9800 .
C67 H86 0.9800 .
C67 H87 0.9800 .
C68 C69 1.394(6) .
C68 C73 1.400(6) .
C69 C70 1.384(6) .
C69 H88 0.9500 .
C70 C71 1.396(6) .
C70 H89 0.9500 .
C71 C72 1.381(6) .
C71 C74 1.509(6) .
C72 C73 1.400(6) .
C72 H90 0.9500 .
C73 H91 0.9500 .
C74 H92 0.9800 .
C74 H93 0.9800 .
C74 H94 0.9800 .
C75 C81 1.524(6) .
C75 H95 0.9900 .
C75 H96 0.9900 .
C76 C81 1.409(6) .
C76 C77 1.429(6) .
C77 C78 1.390(6) .
C77 C82 1.545(7) .
C78 C79 1.382(7) .
C78 H97 0.9500 .
C79 C80 1.396(7) .
C79 C86 1.511(7) .
C80 C81 1.392(6) .
C80 H98 0.9500 .
C82 C83 1.531(7) .
C82 C84 1.544(7) .
C82 C85 1.547(7) .
C83 H99 0.9800 .
C83 H100 0.9800 .
C83 H101 0.9800 .
C84 H102 0.9800 .
C84 H103 0.9800 .
C84 H104 0.9800 .
C85 H105 0.9800 .
C85 H106 0.9800 .
C85 H107 0.9800 .
C86 H108 0.9800 .
C86 H109 0.9800 .
C86 H110 0.9800 .
C87 O7 1.436(7) .
C87 H111 0.9800 .
C87 H112 0.9800 .
C87 H113 0.9800 .
O7 C88 1.426(7) .
C88 C89 1.486(9) .
C88 H114 0.9900 .
C88 H115 0.9900 .
C89 O8 1.442(7) .
C89 H116 0.9900 .
C89 H117 0.9900 .
O8 C90 1.421(8) .
C90 H118 0.9800 .
C90 H119 0.9800 .
C90 H120 0.9800 .
C91 C92 1.483(10) .
C91 H121 0.9800 .
C91 H122 0.9800 .
C91 H123 0.9800 .
C92 C93 1.527(9) .
C92 H124 0.9900 .
C92 H125 0.9900 .
C93 C93 1.508(12) 2_665
C93 H126 0.9900 .
C93 H127 0.9900 .
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_4
O1 V1 N1 K1 -153.04(14) . .
N2 V1 N1 K1 89.24(18) . .
O2 V1 N1 K1 -23.1(2) . .
O1 V1 N1 K1 79.9(3) . 2_765
N2 V1 N1 K1 -37.8(4) . 2_765
O2 V1 N1 K1 -150.2(3) . 2_765
K1 V1 N1 K1 -127.1(4) . 2_765
N1 V1 O1 C1 -137.9(8) . .
N2 V1 O1 C1 -23.0(8) . .
O2 V1 O1 C1 95.6(8) . .
K1 V1 O1 C1 179.6(7) . .
N1 V1 N2 C23 0.5(5) . .
O1 V1 N2 C23 -117.5(4) . .
O2 V1 N2 C23 116.8(5) . .
K1 V1 N2 C23 51.0(5) . .
N1 V1 N2 C13 -175.6(3) . .
O1 V1 N2 C13 66.3(3) . .
O2 V1 N2 C13 -59.4(3) . .
K1 V1 N2 C13 -125.2(2) . .
N1 V1 O2 C31 81.2(8) . .
O1 V1 O2 C31 -152.5(7) . .
N2 V1 O2 C31 -31.4(8) . .
K1 V1 O2 C31 61.9(8) . .
N1 V1 O2 K1 19.34(18) . .
O1 V1 O2 K1 145.65(12) . .
N2 V1 O2 K1 -93.21(13) . .
V1 N1 K1 O4 95.7(4) . .
K1 N1 K1 O4 -115.7(4) 2_765 .
V1 N1 K1 O3 -56.9(3) . .
K1 N1 K1 O3 91.60(18) 2_765 .
V1 N1 K1 N1 -148.5(3) . 2_765
K1 N1 K1 N1 0.0 2_765 2_765
V1 N1 K1 O2 14.90(14) . .
K1 N1 K1 O2 163.43(17) 2_765 .
V1 N1 K1 C31 11.05(18) . .
K1 N1 K1 C31 159.58(15) 2_765 .
V1 N1 K1 C24 146.3(2) . 2_765
K1 N1 K1 C24 -65.20(12) 2_765 2_765
V1 N1 K1 C44 15.4(7) . .
K1 N1 K1 C44 164.0(6) 2_765 .
K1 N1 K1 V1 148.5(3) 2_765 .
V1 N1 K1 K1 -148.5(3) . 2_765
C31 O2 K1 O4 32.1(3) . .
V1 O2 K1 O4 -169.75(13) . .
C31 O2 K1 O3 -34.9(3) . .
V1 O2 K1 O3 123.23(14) . .
C31 O2 K1 N1 -170.5(3) . .
V1 O2 K1 N1 -12.36(12) . .
C31 O2 K1 N1 -148.1(3) . 2_765
V1 O2 K1 N1 10.07(19) . 2_765
V1 O2 K1 C31 158.2(3) . .
C31 O2 K1 C24 139.2(3) . 2_765
V1 O2 K1 C24 -62.61(14) . 2_765
C31 O2 K1 C44 9.6(3) . .
V1 O2 K1 C44 167.79(16) . .
C31 O2 K1 V1 -158.2(3) . .
C31 O2 K1 K1 -159.9(2) . 2_765
V1 O2 K1 K1 -1.75(11) . 2_765
N1 V1 K1 O4 -138.1(3) . .
O1 V1 K1 O4 -81.7(3) . .
N2 V1 K1 O4 119.9(2) . .
O2 V1 K1 O4 17.9(2) . .
N1 V1 K1 O3 137.3(2) . .
O1 V1 K1 O3 -166.3(2) . .
N2 V1 K1 O3 35.28(16) . .
O2 V1 K1 O3 -66.75(16) . .
O1 V1 K1 N1 56.4(3) . .
N2 V1 K1 N1 -102.0(2) . .
O2 V1 K1 N1 155.9(2) . .
N1 V1 K1 N1 31.6(3) . 2_765
O1 V1 K1 N1 88.0(2) . 2_765
N2 V1 K1 N1 -70.44(14) . 2_765
O2 V1 K1 N1 -172.46(14) . 2_765
N1 V1 K1 O2 -155.9(2) . .
O1 V1 K1 O2 -99.5(2) . .
N2 V1 K1 O2 102.02(16) . .
N1 V1 K1 C31 -166.6(2) . .
O1 V1 K1 C31 -110.2(2) . .
N2 V1 K1 C31 91.40(15) . .
O2 V1 K1 C31 -10.62(15) . .
N1 V1 K1 C24 -32.2(2) . 2_765
O1 V1 K1 C24 24.2(2) . 2_765
N2 V1 K1 C24 -134.24(14) . 2_765
O2 V1 K1 C24 123.74(14) . 2_765
N1 V1 K1 C44 -173.8(3) . .
O1 V1 K1 C44 -117.4(3) . .
N2 V1 K1 C44 84.1(2) . .
O2 V1 K1 C44 -17.9(2) . .
N1 V1 K1 K1 22.11(19) . 2_765
O1 V1 K1 K1 78.5(2) . 2_765
N2 V1 K1 K1 -79.94(12) . 2_765
O2 V1 K1 K1 178.04(12) . 2_765
V1 O1 C1 C6 16.4(10) . .
V1 O1 C1 C2 -165.5(6) . .
O1 C1 C2 C3 179.1(4) . .
C6 C1 C2 C3 -2.8(7) . .
O1 C1 C2 C7 -1.0(7) . .
C6 C1 C2 C7 177.1(4) . .
C1 C2 C3 C4 0.9(7) . .
C7 C2 C3 C4 -178.9(4) . .
C2 C3 C4 C5 0.6(7) . .
C2 C3 C4 C11 176.6(4) . .
C3 C4 C5 C6 -0.3(7) . .
C11 C4 C5 C6 -176.3(4) . .
C4 C5 C6 C1 -1.6(7) . .
C4 C5 C6 C12 175.6(4) . .
O1 C1 C6 C5 -178.8(4) . .
C2 C1 C6 C5 3.1(7) . .
O1 C1 C6 C12 4.0(6) . .
C2 C1 C6 C12 -174.1(4) . .
C3 C2 C7 C8 -118.8(5) . .
C1 C2 C7 C8 61.4(6) . .
C3 C2 C7 C10 1.7(7) . .
C1 C2 C7 C10 -178.2(4) . .
C3 C2 C7 C9 119.6(5) . .
C1 C2 C7 C9 -60.2(6) . .
C5 C6 C12 C14 111.0(5) . .
C1 C6 C12 C14 -71.9(5) . .
C23 N2 C13 C14 98.0(5) . .
V1 N2 C13 C14 -84.8(4) . .
C23 N2 C13 C18 -86.0(5) . .
V1 N2 C13 C18 91.2(4) . .
C18 C13 C14 C15 4.6(6) . .
N2 C13 C14 C15 -179.4(4) . .
C18 C13 C14 C12 -176.5(4) . .
N2 C13 C14 C12 -0.5(6) . .
C6 C12 C14 C13 108.7(5) . .
C6 C12 C14 C15 -72.4(5) . .
C13 C14 C15 C16 -0.3(7) . .
C12 C14 C15 C16 -179.2(4) . .
C14 C15 C16 C17 -3.2(7) . .
C14 C15 C16 C19 173.3(4) . .
C15 C16 C17 C18 2.5(7) . .
C19 C16 C17 C18 -174.1(4) . .
C16 C17 C18 C13 1.8(7) . .
C16 C17 C18 C30 179.3(4) . .
C14 C13 C18 C17 -5.4(7) . .
N2 C13 C18 C17 178.6(4) . .
C14 C13 C18 C30 177.0(4) . .
N2 C13 C18 C30 1.0(6) . .
C17 C16 C19 C20 -172.9(5) . .
C15 C16 C19 C20 10.7(7) . .
C17 C16 C19 C22 -51.4(6) . .
C15 C16 C19 C22 132.2(5) . .
C17 C16 C19 C21 67.5(6) . .
C15 C16 C19 C21 -108.9(5) . .
C13 N2 C23 C28 -29.5(6) . .
V1 N2 C23 C28 154.7(4) . .
C13 N2 C23 C24 150.7(4) . .
V1 N2 C23 C24 -25.1(7) . .
C28 C23 C24 C25 -1.1(7) . .
N2 C23 C24 C25 178.7(4) . .
C28 C23 C24 K1 -119.6(4) . 2_765
N2 C23 C24 K1 60.2(5) . 2_765
C23 C24 C25 C26 -1.1(7) . .
K1 C24 C25 C26 124.3(4) 2_765 .
C24 C25 C26 C27 2.6(7) . .
C24 C25 C26 C29 -178.6(5) . .
C25 C26 C27 C28 -1.9(7) . .
C29 C26 C27 C28 179.3(5) . .
C26 C27 C28 C23 -0.3(7) . .
C24 C23 C28 C27 1.8(7) . .
N2 C23 C28 C27 -178.0(4) . .
C17 C18 C30 C36 76.4(6) . .
C13 C18 C30 C36 -106.0(5) . .
V1 O2 C31 C36 30.4(10) . .
K1 O2 C31 C36 92.2(4) . .
V1 O2 C31 C32 -150.6(6) . .
K1 O2 C31 C32 -88.7(4) . .
V1 O2 C31 K1 -61.9(7) . .
O4 K1 C31 O2 -152.0(3) . .
O3 K1 C31 O2 145.5(3) . .
N1 K1 C31 O2 8.0(2) . .
N1 K1 C31 O2 52.4(4) 2_765 .
C24 K1 C31 O2 -50.5(3) 2_765 .
C44 K1 C31 O2 -170.9(3) . .
V1 K1 C31 O2 13.9(2) . .
K1 K1 C31 O2 22.5(3) 2_765 .
O4 K1 C31 C36 90.1(3) . .
O3 K1 C31 C36 27.5(3) . .
N1 K1 C31 C36 -110.0(3) . .
N1 K1 C31 C36 -65.6(4) 2_765 .
O2 K1 C31 C36 -118.0(4) . .
C24 K1 C31 C36 -168.4(3) 2_765 .
C44 K1 C31 C36 71.2(3) . .
V1 K1 C31 C36 -104.1(3) . .
K1 K1 C31 C36 -95.4(3) 2_765 .
O4 K1 C31 C32 -32.4(3) . .
O3 K1 C31 C32 -95.0(3) . .
N1 K1 C31 C32 127.5(3) . .
N1 K1 C31 C32 171.9(3) 2_765 .
O2 K1 C31 C32 119.5(4) . .
C24 K1 C31 C32 69.1(3) 2_765 .
C44 K1 C31 C32 -51.3(3) . .
V1 K1 C31 C32 133.4(3) . .
K1 K1 C31 C32 142.1(3) 2_765 .
O2 C31 C32 C33 176.1(4) . .
C36 C31 C32 C33 -4.9(7) . .
K1 C31 C32 C33 102.1(4) . .
O2 C31 C32 C37 -3.7(7) . .
C36 C31 C32 C37 175.3(4) . .
K1 C31 C32 C37 -77.7(4) . .
C31 C32 C33 C34 1.8(7) . .
C37 C32 C33 C34 -178.5(5) . .
C32 C33 C34 C35 1.5(7) . .
C32 C33 C34 C41 -179.4(5) . .
C33 C34 C35 C36 -1.6(7) . .
C41 C34 C35 C36 179.3(5) . .
C34 C35 C36 C31 -1.6(7) . .
C34 C35 C36 C30 -178.7(4) . .
O2 C31 C36 C35 -176.1(4) . .
C32 C31 C36 C35 4.9(7) . .
K1 C31 C36 C35 -100.6(4) . .
O2 C31 C36 C30 0.8(7) . .
C32 C31 C36 C30 -178.2(4) . .
K1 C31 C36 C30 76.4(4) . .
C18 C30 C36 C35 -126.4(5) . .
C18 C30 C36 C31 56.6(6) . .
C33 C32 C37 C38 -117.5(5) . .
C31 C32 C37 C38 62.3(6) . .
C33 C32 C37 C40 2.6(7) . .
C31 C32 C37 C40 -177.6(4) . .
C33 C32 C37 C39 120.5(5) . .
C31 C32 C37 C39 -59.7(6) . .
O4 K1 O3 C43 8.0(4) . .
N1 K1 O3 C43 178.0(4) . .
N1 K1 O3 C43 -98.5(4) 2_765 .
O2 K1 O3 C43 124.6(4) . .
C31 K1 O3 C43 111.2(4) . .
C24 K1 O3 C43 -45.4(5) 2_765 .
C44 K1 O3 C43 19.4(4) . .
V1 K1 O3 C43 153.9(4) . .
K1 K1 O3 C43 -132.0(4) 2_765 .
O4 K1 O3 C42 160.8(5) . .
N1 K1 O3 C42 -29.2(5) . .
N1 K1 O3 C42 54.3(5) 2_765 .
O2 K1 O3 C42 -82.6(5) . .
C31 K1 O3 C42 -96.0(5) . .
C24 K1 O3 C42 107.4(5) 2_765 .
C44 K1 O3 C42 172.3(5) . .
V1 K1 O3 C42 -53.3(5) . .
K1 K1 O3 C42 20.8(5) 2_765 .
C42 O3 C43 C44 169.4(5) . .
K1 O3 C43 C44 -33.8(6) . .
O3 C43 C44 O4 56.7(7) . .
O3 C43 C44 K1 23.0(4) . .
O3 K1 C44 O4 -152.6(5) . .
N1 K1 C44 O4 119.8(6) . .
N1 K1 C44 O4 -77.7(4) 2_765 .
O2 K1 C44 O4 120.3(4) . .
C31 K1 C44 O4 124.1(4) . .
C24 K1 C44 O4 -6.2(4) 2_765 .
V1 K1 C44 O4 130.0(3) . .
K1 K1 C44 O4 -84.5(5) 2_765 .
O4 K1 C44 C43 136.0(6) . .
O3 K1 C44 C43 -16.5(3) . .
N1 K1 C44 C43 -104.2(7) . .
N1 K1 C44 C43 58.4(4) 2_765 .
O2 K1 C44 C43 -103.7(4) . .
C31 K1 C44 C43 -99.8(4) . .
C24 K1 C44 C43 129.8(4) 2_765 .
V1 K1 C44 C43 -94.0(4) . .
K1 K1 C44 C43 51.6(5) 2_765 .
C43 C44 O4 C45 79.4(7) . .
K1 C44 O4 C45 128.7(6) . .
C43 C44 O4 K1 -49.3(6) . .
O3 K1 O4 C45 -109.7(4) . .
N1 K1 O4 C45 91.8(5) . .
N1 K1 O4 C45 -19.1(4) 2_765 .
O2 K1 O4 C45 160.7(4) . .
C31 K1 O4 C45 173.2(4) . .
C24 K1 O4 C45 44.1(4) 2_765 .
C44 K1 O4 C45 -130.3(6) . .
V1 K1 O4 C45 150.2(3) . .
K1 K1 O4 C45 1.7(5) 2_765 .
O3 K1 O4 C44 20.6(4) . .
N1 K1 O4 C44 -137.9(4) . .
N1 K1 O4 C44 111.2(4) 2_765 .
O2 K1 O4 C44 -69.0(4) . .
C31 K1 O4 C44 -56.5(4) . .
C24 K1 O4 C44 174.4(4) 2_765 .
V1 K1 O4 C44 -79.5(4) . .
K1 K1 O4 C44 132.0(4) 2_765 .
O6 V2 N3 K2 -67.1(5) . 2_666
N4 V2 N3 K2 48.4(5) . 2_666
O5 V2 N3 K2 158.4(4) . 2_666
K2 V2 N3 K2 130.5(5) . 2_666
O6 V2 N3 K2 162.46(12) . .
N4 V2 N3 K2 -82.06(16) . .
O5 V2 N3 K2 27.92(16) . .
N3 V2 O5 C46 -176.1(5) . .
O6 V2 O5 C46 56.3(5) . .
N4 V2 O5 C46 -66.8(5) . .
K2 V2 O5 C46 -147.6(5) . .
N3 V2 O5 K2 -28.57(17) . .
O6 V2 O5 K2 -156.18(13) . .
N4 V2 O5 K2 80.81(14) . .
N3 V2 N4 C68 16.1(5) . .
O6 V2 N4 C68 134.4(4) . .
O5 V2 N4 C68 -93.0(5) . .
K2 V2 N4 C68 -39.5(4) . .
N3 V2 N4 C58 -170.6(3) . .
O6 V2 N4 C58 -52.3(3) . .
O5 V2 N4 C58 80.3(3) . .
K2 V2 N4 C58 133.9(3) . .
N3 V2 O6 C76 55.2(5) . .
N4 V2 O6 C76 -58.4(5) . .
O5 V2 O6 C76 179.5(4) . .
K2 V2 O6 C76 103.0(5) . .
C46 O5 K2 O7 40.7(3) . .
V2 O5 K2 O7 -117.53(14) . .
C46 O5 K2 O8 -31.2(3) . .
V2 O5 K2 O8 170.56(13) . .
C46 O5 K2 N3 174.0(3) . 2_666
V2 O5 K2 N3 15.8(2) . 2_666
C46 O5 K2 N3 176.0(3) . .
V2 O5 K2 N3 17.71(11) . .
C46 O5 K2 V2 158.3(3) . .
C46 O5 K2 C89 -6.9(4) . .
V2 O5 K2 C89 -165.14(19) . .
C46 O5 K2 C88 18.3(3) . .
V2 O5 K2 C88 -139.92(15) . .
C46 O5 K2 K2 175.1(3) . 2_666
V2 O5 K2 K2 16.85(11) . 2_666
V2 N3 K2 O7 68.9(2) . .
K2 N3 K2 O7 -88.4(2) 2_666 .
V2 N3 K2 O8 -113.7(3) . .
K2 N3 K2 O8 89.0(3) 2_666 .
V2 N3 K2 N3 157.4(2) . 2_666
K2 N3 K2 N3 0.0 2_666 2_666
V2 N3 K2 O5 -21.24(13) . .
K2 N3 K2 O5 -178.60(16) 2_666 .
K2 N3 K2 V2 -157.4(2) 2_666 .
V2 N3 K2 C89 168.4(7) . .
K2 N3 K2 C89 11.0(8) 2_666 .
V2 N3 K2 C88 68.3(5) . .
K2 N3 K2 C88 -89.0(4) 2_666 .
V2 N3 K2 K2 157.4(2) . 2_666
N3 V2 K2 O7 -133.0(2) . .
O6 V2 K2 O7 171.0(3) . .
N4 V2 K2 O7 -26.69(16) . .
O5 V2 K2 O7 80.93(16) . .
N3 V2 K2 O8 128.1(3) . .
O6 V2 K2 O8 72.1(4) . .
N4 V2 K2 O8 -125.6(3) . .
O5 V2 K2 O8 -18.0(3) . .
N3 V2 K2 N3 -22.6(2) . 2_666
O6 V2 K2 N3 -78.6(3) . 2_666
N4 V2 K2 N3 83.70(14) . 2_666
O5 V2 K2 N3 -168.68(14) . 2_666
N3 V2 K2 O5 146.1(2) . .
O6 V2 K2 O5 90.1(3) . .
N4 V2 K2 O5 -107.62(16) . .
O6 V2 K2 N3 -56.0(3) . .
N4 V2 K2 N3 106.3(2) . .
O5 V2 K2 N3 -146.1(2) . .
N3 V2 K2 C89 -170.8(5) . .
O6 V2 K2 C89 133.2(5) . .
N4 V2 K2 C89 -64.5(5) . .
O5 V2 K2 C89 43.1(5) . .
N3 V2 K2 C88 -150.6(2) . .
O6 V2 K2 C88 153.4(3) . .
N4 V2 K2 C88 -44.3(2) . .
O5 V2 K2 C88 63.3(2) . .
N3 V2 K2 K2 -15.22(16) . 2_666
O6 V2 K2 K2 -71.3(3) . 2_666
N4 V2 K2 K2 91.07(12) . 2_666
O5 V2 K2 K2 -161.32(12) . 2_666
V2 O5 C46 C51 57.2(7) . .
K2 O5 C46 C51 -85.0(4) . .
V2 O5 C46 C47 -124.5(4) . .
K2 O5 C46 C47 93.3(4) . .
O5 C46 C47 C48 -176.2(4) . .
C51 C46 C47 C48 2.1(7) . .
O5 C46 C47 C52 3.2(7) . .
C51 C46 C47 C52 -178.5(4) . .
C46 C47 C48 C49 -0.7(7) . .
C52 C47 C48 C49 179.9(5) . .
C47 C48 C49 C50 -0.7(7) . .
C47 C48 C49 C56 176.0(4) . .
C48 C49 C50 C51 0.7(7) . .
C56 C49 C50 C51 -176.0(4) . .
C49 C50 C51 C46 0.6(7) . .
C49 C50 C51 C57 179.1(4) . .
O5 C46 C51 C50 176.2(4) . .
C47 C46 C51 C50 -2.0(7) . .
O5 C46 C51 C57 -2.2(7) . .
C47 C46 C51 C57 179.5(4) . .
C48 C47 C52 C53 -120.2(5) . .
C46 C47 C52 C53 60.4(6) . .
C48 C47 C52 C54 117.4(5) . .
C46 C47 C52 C54 -61.9(6) . .
C48 C47 C52 C55 -2.0(7) . .
C46 C47 C52 C55 178.7(5) . .
C50 C51 C57 C59 103.8(5) . .
C46 C51 C57 C59 -77.8(5) . .
C68 N4 C58 C59 87.8(5) . .
V2 N4 C58 C59 -87.2(4) . .
C68 N4 C58 C63 -98.8(5) . .
V2 N4 C58 C63 86.2(4) . .
C63 C58 C59 C60 4.9(6) . .
N4 C58 C59 C60 178.2(4) . .
C63 C58 C59 C57 -173.9(4) . .
N4 C58 C59 C57 -0.6(6) . .
C51 C57 C59 C58 107.4(5) . .
C51 C57 C59 C60 -71.4(5) . .
C58 C59 C60 C61 -1.4(7) . .
C57 C59 C60 C61 177.4(4) . .
C59 C60 C61 C62 -3.0(7) . .
C59 C60 C61 C64 179.1(4) . .
C60 C61 C62 C63 4.1(7) . .
C64 C61 C62 C63 -178.0(4) . .
C61 C62 C63 C58 -0.7(7) . .
C61 C62 C63 C75 177.6(4) . .
C59 C58 C63 C62 -3.9(6) . .
N4 C58 C63 C62 -177.3(4) . .
C59 C58 C63 C75 177.7(4) . .
N4 C58 C63 C75 4.4(6) . .
C60 C61 C64 C66 107.9(5) . .
C62 C61 C64 C66 -69.9(6) . .
C60 C61 C64 C65 -12.8(7) . .
C62 C61 C64 C65 169.4(5) . .
C60 C61 C64 C67 -131.9(5) . .
C62 C61 C64 C67 50.3(6) . .
C58 N4 C68 C69 -175.9(4) . .
V2 N4 C68 C69 -3.2(7) . .
C58 N4 C68 C73 4.1(6) . .
V2 N4 C68 C73 176.7(4) . .
C73 C68 C69 C70 1.9(7) . .
N4 C68 C69 C70 -178.1(4) . .
C68 C69 C70 C71 0.1(7) . .
C69 C70 C71 C72 -2.1(7) . .
C69 C70 C71 C74 175.2(4) . .
C70 C71 C72 C73 2.2(7) . .
C74 C71 C72 C73 -175.1(4) . .
C69 C68 C73 C72 -1.8(7) . .
N4 C68 C73 C72 178.2(4) . .
C71 C72 C73 C68 -0.2(7) . .
C62 C63 C75 C81 77.0(6) . .
C58 C63 C75 C81 -104.7(5) . .
V2 O6 C76 C81 59.9(7) . .
V2 O6 C76 C77 -121.6(5) . .
O6 C76 C77 C78 -179.5(4) . .
C81 C76 C77 C78 -1.1(7) . .
O6 C76 C77 C82 0.3(7) . .
C81 C76 C77 C82 178.8(4) . .
C76 C77 C78 C79 1.4(7) . .
C82 C77 C78 C79 -178.4(5) . .
C77 C78 C79 C80 -0.7(8) . .
C77 C78 C79 C86 180.0(5) . .
C78 C79 C80 C81 -0.4(7) . .
C86 C79 C80 C81 178.9(5) . .
C79 C80 C81 C76 0.7(7) . .
C79 C80 C81 C75 -174.6(4) . .
O6 C76 C81 C80 178.6(4) . .
C77 C76 C81 C80 0.1(7) . .
O6 C76 C81 C75 -6.4(7) . .
C77 C76 C81 C75 175.1(4) . .
C63 C75 C81 C80 -134.8(5) . .
C63 C75 C81 C76 50.2(6) . .
C78 C77 C82 C83 -120.4(5) . .
C76 C77 C82 C83 59.8(6) . .
C78 C77 C82 C84 -0.8(7) . .
C76 C77 C82 C84 179.3(4) . .
C78 C77 C82 C85 117.1(5) . .
C76 C77 C82 C85 -62.7(6) . .
O8 K2 O7 C88 1.7(4) . .
N3 K2 O7 C88 100.2(4) 2_666 .
O5 K2 O7 C88 -111.0(4) . .
N3 K2 O7 C88 -179.5(4) . .
V2 K2 O7 C88 -147.7(4) . .
C89 K2 O7 C88 18.4(4) . .
K2 K2 O7 C88 130.9(4) 2_666 .
O8 K2 O7 C87 154.9(4) . .
N3 K2 O7 C87 -106.6(4) 2_666 .
O5 K2 O7 C87 42.1(4) . .
N3 K2 O7 C87 -26.3(5) . .
V2 K2 O7 C87 5.5(5) . .
C89 K2 O7 C87 171.6(5) . .
C88 K2 O7 C87 153.2(7) . .
K2 K2 O7 C87 -75.9(4) 2_666 .
C87 O7 C88 C89 172.3(5) . .
K2 O7 C88 C89 -31.9(6) . .
C87 O7 C88 K2 -155.8(6) . .
O8 K2 C88 O7 -177.8(5) . .
N3 K2 C88 O7 -83.6(4) 2_666 .
O5 K2 C88 O7 79.1(4) . .
N3 K2 C88 O7 1.1(7) . .
V2 K2 C88 O7 44.5(5) . .
C89 K2 C88 O7 -148.4(6) . .
K2 K2 C88 O7 -65.1(5) 2_666 .
O7 K2 C88 C89 148.4(6) . .
O8 K2 C88 C89 -29.3(3) . .
N3 K2 C88 C89 64.8(4) 2_666 .
O5 K2 C88 C89 -132.4(4) . .
N3 K2 C88 C89 149.5(4) . .
V2 K2 C88 C89 -167.0(3) . .
K2 K2 C88 C89 83.3(4) 2_666 .
O7 C88 C89 O8 63.1(7) . .
K2 C88 C89 O8 42.0(4) . .
O7 C88 C89 K2 21.1(4) . .
O7 K2 C89 O8 -140.5(5) . .
N3 K2 C89 O8 117.4(4) 2_666 .
O5 K2 C89 O8 -62.0(5) . .
N3 K2 C89 O8 106.7(7) . .
V2 K2 C89 O8 -93.5(6) . .
C88 K2 C89 O8 -124.9(6) . .
K2 K2 C89 O8 115.5(3) 2_666 .
O7 K2 C89 C88 -15.6(3) . .
O8 K2 C89 C88 124.9(6) . .
N3 K2 C89 C88 -117.7(4) 2_666 .
O5 K2 C89 C88 62.9(4) . .
N3 K2 C89 C88 -128.5(7) . .
V2 K2 C89 C88 31.3(7) . .
K2 K2 C89 C88 -119.7(4) 2_666 .
C88 C89 O8 C90 -176.3(6) . .
K2 C89 O8 C90 -116.4(6) . .
C88 C89 O8 K2 -59.9(6) . .
O7 K2 O8 C90 150.6(4) . .
N3 K2 O8 C90 56.2(4) 2_666 .
O5 K2 O8 C90 -105.9(4) . .
N3 K2 O8 C90 -27.5(6) . .
V2 K2 O8 C90 -94.6(4) . .
C89 K2 O8 C90 121.2(6) . .
C88 K2 O8 C90 151.5(5) . .
K2 K2 O8 C90 34.7(5) 2_666 .
O7 K2 O8 C89 29.3(4) . .
N3 K2 O8 C89 -65.0(4) 2_666 .
O5 K2 O8 C89 132.9(4) . .
N3 K2 O8 C89 -148.8(4) . .
V2 K2 O8 C89 144.2(4) . .
C88 K2 O8 C89 30.2(4) . .
K2 K2 O8 C89 -86.6(4) 2_666 .
C91 C92 C93 C93 -75.2(10) . 2_665
