#------------------------------------------------------------------------------
#$Date: 2022-02-10 04:57:23 +0200 (Thu, 10 Feb 2022) $
#$Revision: 272899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/25/2022539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022539
loop_
_publ_author_name
'Kucera, Benjamin E.'
'Young, Jr, Victor G.'
'Brennessel, William W.'
'Ellis, John E.'
_publ_section_title
;
 Syntheses and crystal structures of new naphthalene-- and
 anthracene--vanadate salts and an unprecedented dimetallabis(anthracene)
 sandwich complex: [Na(tetrahydrofuran)₃][V₂(anthracene)₂]
;
_journal_coeditor_code           ZO3016
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622001255
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[K (C4 H10 O2)4] [V (C14 H10)2 (C6 H16 P2)]'
_chemical_formula_moiety         'C16 H40 K O8 +, C34 H36 P2 V -'
_chemical_formula_sum            'C50 H76 K O8 P2 V'
_chemical_formula_weight         957.08
_chemical_name_systematic
;
Tetrakis(1,2-dimethoxyethane)potassium
bis(η⁴-anthracene)[1,2-bis(dimethylphosphanyl)ethane]vanadium
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.3500(10)
_cell_angle_beta                 93.4360(10)
_cell_angle_gamma                101.1780(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4421(7)
_cell_length_b                   13.9771(8)
_cell_length_c                   15.1934(9)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.64
_cell_volume                     2561.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28378
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         1.675
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         10457
_refine_ls_number_restraints     644
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+0.8265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                8129
_reflns_number_total             10457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zo3016sup1.cif
_cod_data_source_block           7b
_cod_database_code               2022539
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V V1 0.06146(2) 0.21760(2) 0.23164(2) 0.02722(8) Uani d 1 . .
K K1 0.46861(3) 0.79672(3) 0.20340(3) 0.03572(10) Uani d 1 . .
P P1 -0.02590(4) 0.15573(4) 0.35565(3) 0.03570(12) Uani d 1 . .
P P2 0.12894(4) 0.35153(3) 0.35090(3) 0.03387(11) Uani d 1 . .
C C1 0.00094(15) 0.33835(13) 0.16375(11) 0.0326(4) Uani d 1 . .
H H1 0.0255(15) 0.4042(15) 0.1868(13) 0.039 Uiso d 1 . .
C C2 -0.08314(15) 0.28078(13) 0.20589(12) 0.0339(4) Uani d 1 . .
H H2 -0.1204(16) 0.3105(14) 0.2528(13) 0.041 Uiso d 1 . .
C C3 -0.11181(15) 0.18010(14) 0.17233(12) 0.0344(4) Uani d 1 . .
H H3 -0.1656(16) 0.1378(14) 0.1959(13) 0.041 Uiso d 1 . .
C C4 -0.05677(15) 0.14718(13) 0.09964(11) 0.0327(4) Uani d 1 . .
H H4 -0.0656(15) 0.0786(15) 0.0826(12) 0.039 Uiso d 1 . .
C C5 0.04827(16) 0.21634(17) -0.20169(12) 0.0446(5) Uani d 1 . .
H H5 0.033119 0.148006 -0.224015 0.054 Uiso calc 1 . .
C C6 0.08338(17) 0.28371(19) -0.25811(14) 0.0531(6) Uani d 1 . .
H H6 0.091370 0.261729 -0.318715 0.064 Uiso calc 1 . .
C C7 0.10704(17) 0.38396(19) -0.22592(14) 0.0525(6) Uani d 1 . .
H H7 0.130943 0.430296 -0.264862 0.063 Uiso calc 1 . .
C C8 0.09615(15) 0.41647(16) -0.13844(14) 0.0440(5) Uani d 1 . .
H H8 0.113379 0.485135 -0.117451 0.053 Uiso calc 1 . .
C C9 0.04696(14) 0.38030(13) 0.01208(12) 0.0336(4) Uani d 1 . .
H H9 0.064382 0.448667 0.034329 0.040 Uiso calc 1 . .
C C10 -0.00513(14) 0.17942(13) -0.05244(11) 0.0342(4) Uani d 1 . .
H H10 -0.022541 0.110859 -0.073866 0.041 Uiso calc 1 . .
C C11 0.01029(13) 0.31435(12) 0.06883(11) 0.0299(4) Uani d 1 . .
C C12 -0.01882(13) 0.21086(12) 0.03491(11) 0.0297(4) Uani d 1 . .
C C13 0.03435(14) 0.24661(14) -0.11165(11) 0.0347(4) Uani d 1 . .
C C14 0.05966(14) 0.34938(14) -0.07895(12) 0.0347(4) Uani d 1 . .
C C15 0.19018(14) 0.14433(13) 0.29735(12) 0.0316(4) Uani d 1 . .
H H15 0.1786(15) 0.1142(14) 0.3478(13) 0.038 Uiso d 1 . .
C C16 0.13836(15) 0.09077(13) 0.21315(12) 0.0328(4) Uani d 1 . .
H H16 0.0990(16) 0.0256(15) 0.2073(13) 0.039 Uiso d 1 . .
C C17 0.15892(15) 0.14169(13) 0.14043(12) 0.0337(4) Uani d 1 . .
H H17 0.1310(16) 0.1146(14) 0.0809(14) 0.040 Uiso d 1 . .
C C18 0.22395(15) 0.23891(13) 0.15800(11) 0.0326(4) Uani d 1 . .
H H18 0.2270(15) 0.2763(14) 0.1104(13) 0.039 Uiso d 1 . .
C C19 0.61191(15) 0.38668(13) 0.28334(13) 0.0401(4) Uani d 1 . .
H H19 0.626944 0.418608 0.232556 0.048 Uiso calc 1 . .
C C20 0.69306(16) 0.39876(14) 0.35145(14) 0.0440(5) Uani d 1 . .
H H20 0.762971 0.439078 0.347525 0.053 Uiso calc 1 . .
C C21 0.67329(16) 0.35205(15) 0.42648(13) 0.0440(5) Uani d 1 . .
H H21 0.729301 0.361144 0.473874 0.053 Uiso calc 1 . .
C C22 0.57294(16) 0.29312(15) 0.43151(13) 0.0418(4) Uani d 1 . .
H H22 0.560411 0.261085 0.482548 0.050 Uiso calc 1 . .
C C23 0.38342(14) 0.21556(13) 0.36483(11) 0.0343(4) Uani d 1 . .
H H23 0.371007 0.180314 0.413972 0.041 Uiso calc 1 . .
C C24 0.41975(15) 0.31444(12) 0.21805(12) 0.0334(4) Uani d 1 . .
H H24 0.432148 0.346682 0.167111 0.040 Uiso calc 1 . .
C C25 0.30069(14) 0.20396(12) 0.29843(11) 0.0297(4) Uani d 1 . .
C C26 0.31890(14) 0.25626(12) 0.22332(11) 0.0298(4) Uani d 1 . .
C C27 0.50657(14) 0.32796(12) 0.28680(12) 0.0329(4) Uani d 1 . .
C C28 0.48755(15) 0.27878(13) 0.36263(11) 0.0335(4) Uani d 1 . .
C C29 -0.16977(18) 0.16037(18) 0.37401(15) 0.0558(6) Uani d 1 . .
H H29A -0.185252 0.143403 0.433226 0.084 Uiso calc 1 . .
H H29B -0.218808 0.113209 0.328573 0.084 Uiso calc 1 . .
H H29C -0.181882 0.226957 0.370006 0.084 Uiso calc 1 . .
C C30 -0.03589(17) 0.02695(15) 0.37493(14) 0.0461(5) Uani d 1 . .
H H30A -0.063794 0.018859 0.433060 0.069 Uiso calc 1 . .
H H30B 0.037040 0.010305 0.373932 0.069 Uiso calc 1 . .
H H30C -0.086239 -0.016821 0.328052 0.069 Uiso calc 1 . .
C C31 0.0406(2) 0.22322(17) 0.46620(13) 0.0592(6) Uani d 1 . .
H H31A -0.013854 0.254400 0.497905 0.071 Uiso calc 1 . .
H H31B 0.062948 0.175356 0.502631 0.071 Uiso calc 1 . .
C C32 0.14081(18) 0.30210(15) 0.45722(12) 0.0455(5) Uani d 1 . .
H H32A 0.207628 0.273645 0.460465 0.055 Uiso calc 1 . .
H H32B 0.148611 0.356404 0.507339 0.055 Uiso calc 1 . .
C C33 0.03947(17) 0.43937(14) 0.38107(13) 0.0434(5) Uani d 1 . .
H H33A 0.074267 0.486276 0.433194 0.065 Uiso calc 1 . .
H H33B -0.031712 0.403364 0.395105 0.065 Uiso calc 1 . .
H H33C 0.028338 0.475119 0.330951 0.065 Uiso calc 1 . .
C C34 0.26084(17) 0.43904(14) 0.35982(14) 0.0476(5) Uani d 1 . .
H H34A 0.268505 0.484713 0.415476 0.071 Uiso calc 1 . .
H H34B 0.263513 0.476171 0.309201 0.071 Uiso calc 1 . .
H H34C 0.321026 0.403006 0.359542 0.071 Uiso calc 1 . .
C C35 0.5179(5) 0.5464(3) 0.1194(3) 0.0858(15) Uani d 0.744(5) A 1
H H35A 0.440814 0.530642 0.132616 0.129 Uiso calc 0.744(5) A 1
H H35B 0.565685 0.543059 0.172108 0.129 Uiso calc 0.744(5) A 1
H H35C 0.530351 0.498967 0.069712 0.129 Uiso calc 0.744(5) A 1
O O1 0.5420(5) 0.6425(3) 0.0961(5) 0.0513(14) Uani d 0.744(5) A 1
C C36 0.6532(4) 0.6687(3) 0.0768(4) 0.0616(13) Uani d 0.744(5) A 1
H H36A 0.665093 0.626134 0.022423 0.074 Uiso calc 0.744(5) A 1
H H36B 0.702050 0.657493 0.126613 0.074 Uiso calc 0.744(5) A 1
C C37 0.6817(3) 0.7737(3) 0.0629(2) 0.0506(9) Uani d 0.744(5) A 1
H H37A 0.757389 0.788990 0.044396 0.061 Uiso calc 0.744(5) A 1
H H37B 0.630567 0.786312 0.015326 0.061 Uiso calc 0.744(5) A 1
O O2 0.67425(19) 0.83395(17) 0.14318(16) 0.0438(6) Uani d 0.744(5) A 1
C C38 0.7198(7) 0.9339(6) 0.1419(8) 0.070(3) Uani d 0.744(5) A 1
H H38A 0.711179 0.972251 0.198758 0.105 Uiso calc 0.744(5) A 1
H H38B 0.681953 0.957618 0.093252 0.105 Uiso calc 0.744(5) A 1
H H38C 0.798191 0.941468 0.132822 0.105 Uiso calc 0.744(5) A 1
C C35' 0.5931(11) 0.5694(8) 0.1349(7) 0.061(3) Uani d 0.256(5) A 2
H H35D 0.532961 0.539892 0.167914 0.092 Uiso calc 0.256(5) A 2
H H35E 0.661539 0.587164 0.174052 0.092 Uiso calc 0.256(5) A 2
H H35F 0.601701 0.521977 0.083762 0.092 Uiso calc 0.256(5) A 2
O O1' 0.5686(13) 0.6553(9) 0.1043(11) 0.041(3) Uani d 0.256(5) A 2
C C36' 0.6513(14) 0.6970(10) 0.0532(12) 0.066(4) Uani d 0.256(5) A 2
H H36C 0.652016 0.651393 -0.002197 0.079 Uiso calc 0.256(5) A 2
H H36D 0.723995 0.707557 0.087190 0.079 Uiso calc 0.256(5) A 2
C C37' 0.6311(12) 0.7911(7) 0.0308(7) 0.064(3) Uani d 0.256(5) A 2
H H37C 0.685703 0.816676 -0.009677 0.076 Uiso calc 0.256(5) A 2
H H37D 0.557089 0.780331 -0.001219 0.076 Uiso calc 0.256(5) A 2
O O2' 0.6375(6) 0.8614(5) 0.1063(6) 0.051(2) Uani d 0.256(5) A 2
C C38' 0.7407(16) 0.9245(17) 0.130(2) 0.058(6) Uani d 0.256(5) A 2
H H38D 0.738115 0.967934 0.185026 0.088 Uiso calc 0.256(5) A 2
H H38E 0.759102 0.964293 0.081868 0.088 Uiso calc 0.256(5) A 2
H H38F 0.796729 0.885156 0.137891 0.088 Uiso calc 0.256(5) A 2
C C39 0.5834(5) 0.6439(3) 0.3592(4) 0.0760(14) Uani d 0.635(3) A 1
H H39A 0.513094 0.597412 0.343065 0.114 Uiso calc 0.635(3) A 1
H H39B 0.612193 0.637230 0.419028 0.114 Uiso calc 0.635(3) A 1
H H39C 0.635962 0.629815 0.316279 0.114 Uiso calc 0.635(3) A 1
O O3 0.5673(3) 0.7410(2) 0.3579(2) 0.0519(8) Uani d 0.635(3) A 1
C C40 0.6655(3) 0.8127(4) 0.3804(3) 0.0488(10) Uani d 0.635(3) A 1
H H40A 0.708445 0.817517 0.327762 0.059 Uiso calc 0.635(3) A 1
H H40B 0.710869 0.793402 0.428245 0.059 Uiso calc 0.635(3) A 1
C C41 0.6373(5) 0.9093(5) 0.4110(4) 0.0489(11) Uani d 0.635(3) A 1
H H41A 0.585717 0.901870 0.457933 0.059 Uiso calc 0.635(3) A 1
H H41B 0.704749 0.957077 0.436784 0.059 Uiso calc 0.635(3) A 1
O O4 0.5888(2) 0.94514(18) 0.33961(15) 0.0429(6) Uani d 0.635(3) A 1
C C42 0.5415(3) 1.0266(3) 0.3689(3) 0.0592(10) Uani d 0.635(3) A 1
H H42A 0.510483 1.050640 0.317173 0.089 Uiso calc 0.635(3) A 1
H H42B 0.598230 1.079313 0.402502 0.089 Uiso calc 0.635(3) A 1
H H42C 0.483145 1.006300 0.407187 0.089 Uiso calc 0.635(3) A 1
C C39' 0.5007(6) 0.6010(4) 0.3541(5) 0.0530(16) Uani d 0.365(3) A 2
H H39D 0.433589 0.571367 0.315415 0.080 Uiso calc 0.365(3) A 2
H H39E 0.482308 0.613288 0.415830 0.080 Uiso calc 0.365(3) A 2
H H39F 0.552176 0.555987 0.350197 0.080 Uiso calc 0.365(3) A 2
O O3' 0.5504(4) 0.6917(4) 0.3265(4) 0.0479(13) Uani d 0.365(3) A 2
C C40' 0.6482(6) 0.7347(6) 0.3785(4) 0.0554(16) Uani d 0.365(3) A 2
H H40C 0.698474 0.687713 0.376752 0.066 Uiso calc 0.365(3) A 2
H H40D 0.632730 0.751407 0.441166 0.066 Uiso calc 0.365(3) A 2
C C41' 0.6999(6) 0.8241(6) 0.3440(5) 0.0566(19) Uani d 0.365(3) A 2
H H41C 0.767603 0.855412 0.382850 0.068 Uiso calc 0.365(3) A 2
H H41D 0.722186 0.804901 0.283893 0.068 Uiso calc 0.365(3) A 2
O O4' 0.6315(4) 0.8964(4) 0.3383(3) 0.0546(12) Uani d 0.365(3) A 2
C C42' 0.6055(13) 0.9356(11) 0.4216(8) 0.087(4) Uani d 0.365(3) A 2
H H42D 0.572351 0.992832 0.415616 0.130 Uiso calc 0.365(3) A 2
H H42E 0.672667 0.956002 0.462238 0.130 Uiso calc 0.365(3) A 2
H H42F 0.553372 0.885564 0.445574 0.130 Uiso calc 0.365(3) A 2
C C43 0.2278(4) 0.5968(4) 0.1347(3) 0.0958(16) Uani d 0.744(5) A 1
H H43A 0.281466 0.588615 0.091139 0.144 Uiso calc 0.744(5) A 1
H H43B 0.169741 0.625714 0.108714 0.144 Uiso calc 0.744(5) A 1
H H43C 0.195308 0.532420 0.150836 0.144 Uiso calc 0.744(5) A 1
O O5 0.2812(3) 0.6601(3) 0.2122(2) 0.0570(9) Uani d 0.744(5) A 1
C C44 0.2040(3) 0.6826(4) 0.2720(4) 0.0602(13) Uani d 0.744(5) A 1
H H44A 0.162277 0.621370 0.289856 0.072 Uiso calc 0.744(5) A 1
H H44B 0.151325 0.716288 0.243198 0.072 Uiso calc 0.744(5) A 1
C C45 0.2657(4) 0.7483(3) 0.3517(3) 0.0632(11) Uani d 0.744(5) A 1
H H45A 0.214003 0.758190 0.397495 0.076 Uiso calc 0.744(5) A 1
H H45B 0.321548 0.715313 0.377109 0.076 Uiso calc 0.744(5) A 1
O O6 0.3187(2) 0.8412(2) 0.3321(2) 0.0553(7) Uani d 0.744(5) A 1
C C46 0.2475(6) 0.9092(5) 0.3308(5) 0.0766(18) Uani d 0.744(5) A 1
H H46A 0.288819 0.972565 0.318419 0.115 Uiso calc 0.744(5) A 1
H H46B 0.217517 0.918386 0.388710 0.115 Uiso calc 0.744(5) A 1
H H46C 0.187156 0.883664 0.284164 0.115 Uiso calc 0.744(5) A 1
C C43' 0.2845(11) 0.5417(10) 0.1312(9) 0.089(4) Uani d 0.256(5) A 2
H H43D 0.355499 0.527687 0.114882 0.133 Uiso calc 0.256(5) A 2
H H43E 0.244429 0.556997 0.079005 0.133 Uiso calc 0.256(5) A 2
H H43F 0.241353 0.483989 0.152234 0.133 Uiso calc 0.256(5) A 2
O O5' 0.3027(8) 0.6251(7) 0.2012(8) 0.062(3) Uani d 0.256(5) A 2
C C44' 0.1994(10) 0.6433(10) 0.2266(9) 0.062(3) Uani d 0.256(5) A 2
H H44C 0.151738 0.581621 0.238337 0.075 Uiso calc 0.256(5) A 2
H H44D 0.161633 0.669430 0.178619 0.075 Uiso calc 0.256(5) A 2
C C45' 0.2231(13) 0.7193(9) 0.3116(9) 0.068(4) Uani d 0.256(5) A 2
H H45C 0.153940 0.725323 0.338802 0.082 Uiso calc 0.256(5) A 2
H H45D 0.273021 0.699030 0.355650 0.082 Uiso calc 0.256(5) A 2
O O6' 0.2733(7) 0.8103(6) 0.2857(6) 0.060(2) Uani d 0.256(5) A 2
C C46' 0.277(2) 0.8925(14) 0.3508(13) 0.091(6) Uani d 0.256(5) A 2
H H46D 0.315855 0.952040 0.329668 0.136 Uiso calc 0.256(5) A 2
H H46E 0.315671 0.883171 0.406112 0.136 Uiso calc 0.256(5) A 2
H H46F 0.201843 0.899464 0.361790 0.136 Uiso calc 0.256(5) A 2
C C47 0.3673(5) 0.7200(4) -0.0484(3) 0.0735(14) Uani d 0.635(3) A 1
H H47A 0.411532 0.670629 -0.039393 0.110 Uiso calc 0.635(3) A 1
H H47B 0.396683 0.758009 -0.094625 0.110 Uiso calc 0.635(3) A 1
H H47C 0.290928 0.687007 -0.066884 0.110 Uiso calc 0.635(3) A 1
O O7 0.3713(6) 0.7833(4) 0.0311(3) 0.0771(16) Uani d 0.635(3) A 1
C C48 0.3132(5) 0.8600(5) 0.0201(4) 0.0769(16) Uani d 0.635(3) A 1
H H48A 0.353875 0.905719 -0.016847 0.092 Uiso calc 0.635(3) A 1
H H48B 0.239909 0.831188 -0.011517 0.092 Uiso calc 0.635(3) A 1
C C49 0.3001(4) 0.9131(5) 0.1032(4) 0.0761(16) Uani d 0.635(3) A 1
H H49A 0.257712 0.867218 0.139062 0.091 Uiso calc 0.635(3) A 1
H H49B 0.256427 0.963409 0.092649 0.091 Uiso calc 0.635(3) A 1
O O8 0.4013(4) 0.9609(3) 0.1531(3) 0.0752(11) Uani d 0.635(3) A 1
C C50 0.4433(6) 1.0533(4) 0.1293(4) 0.101(2) Uani d 0.635(3) A 1
H H50A 0.513109 1.082284 0.164810 0.152 Uiso calc 0.635(3) A 1
H H50B 0.390715 1.096347 0.140523 0.152 Uiso calc 0.635(3) A 1
H H50C 0.455686 1.045923 0.065926 0.152 Uiso calc 0.635(3) A 1
C C47' 0.3098(12) 0.7430(7) -0.0198(9) 0.123(5) Uani d 0.365(3) A 2
H H47D 0.341560 0.684670 -0.015811 0.184 Uiso calc 0.365(3) A 2
H H47E 0.311911 0.759301 -0.080586 0.184 Uiso calc 0.365(3) A 2
H H47F 0.233335 0.729466 -0.004648 0.184 Uiso calc 0.365(3) A 2
O O7' 0.3701(11) 0.8220(7) 0.0394(7) 0.081(3) Uani d 0.365(3) A 2
C C48' 0.3130(8) 0.8994(7) 0.0576(6) 0.058(2) Uani d 0.365(3) A 2
H H48C 0.256132 0.880522 0.098506 0.070 Uiso calc 0.365(3) A 2
H H48D 0.275534 0.910183 0.001453 0.070 Uiso calc 0.365(3) A 2
C C49' 0.3862(6) 0.9894(6) 0.0971(5) 0.0588(17) Uani d 0.365(3) A 2
H H49C 0.434076 1.013468 0.051514 0.071 Uiso calc 0.365(3) A 2
H H49D 0.341474 1.039346 0.113350 0.071 Uiso calc 0.365(3) A 2
O O8' 0.4537(5) 0.9837(4) 0.1731(5) 0.0576(16) Uani d 0.365(3) A 2
C C50' 0.5278(6) 1.0682(5) 0.2094(6) 0.075(2) Uani d 0.365(3) A 2
H H50D 0.568345 1.055740 0.262626 0.112 Uiso calc 0.365(3) A 2
H H50E 0.488251 1.121128 0.225666 0.112 Uiso calc 0.365(3) A 2
H H50F 0.579497 1.087693 0.165594 0.112 Uiso calc 0.365(3) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C16 V1 C2 . . 148.01(7) ?
C16 V1 C17 . . 37.36(7) ?
C2 V1 C17 . . 131.19(7) ?
C16 V1 C3 . . 111.06(7) ?
C2 V1 C3 . . 37.07(7) ?
C17 V1 C3 . . 107.34(7) ?
C16 V1 C15 . . 37.47(6) ?
C2 V1 C15 . . 163.04(7) ?
C17 V1 C15 . . 63.93(6) ?
C3 V1 C15 . . 139.82(7) ?
C16 V1 C1 . . 145.47(7) ?
C2 V1 C1 . . 36.90(7) ?
C17 V1 C1 . . 109.01(7) ?
C3 V1 C1 . . 64.00(7) ?
C15 V1 C1 . . 155.58(7) ?
C16 V1 C18 . . 64.29(7) ?
C2 V1 C18 . . 127.10(7) ?
C17 V1 C18 . . 36.21(6) ?
C3 V1 C18 . . 128.38(6) ?
C15 V1 C18 . . 69.23(6) ?
C1 V1 C18 . . 91.35(6) ?
C16 V1 C4 . . 88.04(7) ?
C2 V1 C4 . . 62.78(6) ?
C17 V1 C4 . . 72.94(7) ?
C3 V1 C4 . . 35.26(6) ?
C15 V1 C4 . . 125.33(6) ?
C1 V1 C4 . . 69.06(6) ?
C18 V1 C4 . . 94.80(6) ?
C16 V1 P1 . . 89.78(5) ?
C2 V1 P1 . . 87.16(5) ?
C17 V1 P1 . . 126.66(5) ?
C3 V1 P1 . . 80.97(5) ?
C15 V1 P1 . . 76.23(5) ?
C1 V1 P1 . . 121.02(5) ?
C18 V1 P1 . . 145.35(5) ?
C4 V1 P1 . . 107.51(5) ?
C16 V1 P2 . . 120.98(5) ?
C2 V1 P2 . . 89.49(5) ?
C17 V1 P2 . . 127.44(5) ?
C3 V1 P2 . . 123.19(5) ?
C15 V1 P2 . . 83.86(5) ?
C1 V1 P2 . . 83.34(5) ?
C18 V1 P2 . . 95.23(5) ?
C4 V1 P2 . . 150.79(5) ?
P1 V1 P2 . . 78.169(19) y
O5 K1 O2 . . 146.76(8) ?
O2' K1 O8' . . 72.8(2) ?
O5 K1 O8 . . 106.33(13) ?
O2 K1 O8 . . 96.89(11) ?
O2' K1 O3' . . 106.7(2) ?
O8' K1 O3' . . 143.08(18) ?
O5 K1 O7 . . 80.12(18) ?
O2 K1 O7 . . 90.71(16) ?
O8 K1 O7 . . 61.73(15) ?
O2' K1 O7' . . 74.4(4) ?
O8' K1 O7' . . 61.1(2) ?
O3' K1 O7' . . 155.7(2) ?
O2' K1 O4' . . 78.5(2) ?
O8' K1 O4' . . 83.91(15) ?
O3' K1 O4' . . 60.55(15) ?
O7' K1 O4' . . 140.6(3) ?
O2' K1 O6' . . 154.1(2) ?
O8' K1 O6' . . 81.5(2) ?
O3' K1 O6' . . 95.5(2) ?
O7' K1 O6' . . 90.9(3) ?
O4' K1 O6' . . 101.9(2) ?
O2' K1 O5' . . 138.1(2) ?
O8' K1 O5' . . 130.8(2) ?
O3' K1 O5' . . 75.0(3) ?
O7' K1 O5' . . 88.1(4) ?
O4' K1 O5' . . 130.6(3) ?
O6' K1 O5' . . 60.1(2) ?
O5 K1 O3 . . 90.41(11) ?
O2 K1 O3 . . 87.74(9) ?
O8 K1 O3 . . 138.11(12) ?
O7 K1 O3 . . 160.14(13) ?
O2' K1 O1' . . 61.2(3) ?
O8' K1 O1' . . 129.6(3) ?
O3' K1 O1' . . 73.6(4) ?
O7' K1 O1' . . 86.5(4) ?
O4' K1 O1' . . 104.9(4) ?
O6' K1 O1' . . 140.5(3) ?
O5' K1 O1' . . 80.4(3) ?
O5 K1 O4 . . 129.21(9) ?
O2 K1 O4 . . 77.46(7) ?
O8 K1 O4 . . 80.05(11) ?
O7 K1 O4 . . 138.40(14) ?
O3 K1 O4 . . 60.30(8) ?
O5 K1 O1 . . 86.07(12) ?
O2 K1 O1 . . 60.74(11) ?
O8 K1 O1 . . 129.10(16) ?
O7 K1 O1 . . 72.78(17) ?
O3 K1 O1 . . 89.29(15) ?
O4 K1 O1 . . 129.42(14) ?
O5 K1 O6 . . 61.36(9) ?
O2 K1 O6 . . 149.72(8) ?
O8 K1 O6 . . 76.01(11) ?
O7 K1 O6 . . 110.45(14) ?
O3 K1 O6 . . 79.34(9) ?
O4 K1 O6 . . 72.34(8) ?
O1 K1 O6 . . 145.06(11) ?
C29 P1 C30 . . 95.76(10) ?
C29 P1 C31 . . 98.58(11) ?
C30 P1 C31 . . 100.81(10) ?
C29 P1 V1 . . 122.31(7) ?
C30 P1 V1 . . 121.94(7) ?
C31 P1 V1 . . 113.00(7) ?
C34 P2 C33 . . 98.83(9) ?
C34 P2 C32 . . 100.21(10) ?
C33 P2 C32 . . 99.57(9) ?
C34 P2 V1 . . 126.24(7) ?
C33 P2 V1 . . 118.15(7) ?
C32 P2 V1 . . 109.56(7) ?
C2 C1 C11 . . 120.08(16) ?
C2 C1 V1 . . 67.02(10) ?
C11 C1 V1 . . 106.54(11) ?
C2 C1 H1 . . 118.5(12) ?
C11 C1 H1 . . 115.0(12) ?
V1 C1 H1 . . 120.2(12) ?
C3 C2 C1 . . 116.15(17) ?
C3 C2 V1 . . 72.81(10) ?
C1 C2 V1 . . 76.08(10) ?
C3 C2 H2 . . 122.3(11) ?
C1 C2 H2 . . 121.5(11) ?
V1 C2 H2 . . 123.0(11) ?
C2 C3 C4 . . 116.77(17) ?
C2 C3 V1 . . 70.13(10) ?
C4 C3 V1 . . 79.04(11) ?
C2 C3 H3 . . 121.5(12) ?
C4 C3 H3 . . 121.7(12) ?
V1 C3 H3 . . 121.7(12) ?
C3 C4 C12 . . 121.42(16) ?
C3 C4 V1 . . 65.70(10) ?
C12 C4 V1 . . 103.68(11) ?
C3 C4 H4 . . 117.9(12) ?
C12 C4 H4 . . 117.6(12) ?
V1 C4 H4 . . 116.7(12) ?
C6 C5 C13 . . 121.5(2) ?
C6 C5 H5 . . 119.2 ?
C13 C5 H5 . . 119.2 ?
C5 C6 C7 . . 119.8(2) ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C8 C7 C6 . . 120.59(19) ?
C8 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
C7 C8 C14 . . 121.1(2) ?
C7 C8 H8 . . 119.5 ?
C14 C8 H8 . . 119.5 ?
C11 C9 C14 . . 122.04(16) ?
C11 C9 H9 . . 119.0 ?
C14 C9 H9 . . 119.0 ?
C12 C10 C13 . . 121.88(17) ?
C12 C10 H10 . . 119.1 ?
C13 C10 H10 . . 119.1 ?
C9 C11 C12 . . 119.19(16) ?
C9 C11 C1 . . 125.97(16) ?
C12 C11 C1 . . 114.80(15) ?
C10 C12 C11 . . 119.57(16) ?
C10 C12 C4 . . 125.22(16) ?
C11 C12 C4 . . 115.15(15) ?
C5 C13 C10 . . 123.00(18) ?
C5 C13 C14 . . 118.40(17) ?
C10 C13 C14 . . 118.60(16) ?
C8 C14 C9 . . 122.70(18) ?
C8 C14 C13 . . 118.64(18) ?
C9 C14 C13 . . 118.66(16) ?
C16 C15 C25 . . 117.82(15) ?
C16 C15 V1 . . 66.07(10) ?
C25 C15 V1 . . 110.71(11) ?
C16 C15 H15 . . 117.8(12) ?
C25 C15 H15 . . 113.8(12) ?
V1 C15 H15 . . 122.8(12) ?
C17 C16 C15 . . 114.26(16) ?
C17 C16 V1 . . 72.58(10) ?
C15 C16 V1 . . 76.46(10) ?
C17 C16 H16 . . 123.0(12) ?
C15 C16 H16 . . 122.5(12) ?
V1 C16 H16 . . 123.3(12) ?
C16 C17 C18 . . 117.42(16) ?
C16 C17 V1 . . 70.06(10) ?
C18 C17 V1 . . 77.87(10) ?
C16 C17 H17 . . 123.1(12) ?
C18 C17 H17 . . 119.5(11) ?
V1 C17 H17 . . 121.7(12) ?
C17 C18 C26 . . 117.33(15) ?
C17 C18 V1 . . 65.92(10) ?
C26 C18 V1 . . 109.43(11) ?
C17 C18 H18 . . 116.4(11) ?
C26 C18 H18 . . 118.8(12) ?
V1 C18 H18 . . 117.5(11) ?
C20 C19 C27 . . 121.69(18) ?
C20 C19 H19 . . 119.2 ?
C27 C19 H19 . . 119.2 ?
C19 C20 C21 . . 120.26(18) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C22 C21 C20 . . 119.75(18) ?
C22 C21 H21 . . 120.1 ?
C20 C21 H21 . . 120.1 ?
C21 C22 C28 . . 121.57(18) ?
C21 C22 H22 . . 119.2 ?
C28 C22 H22 . . 119.2 ?
C25 C23 C28 . . 122.12(16) ?
C25 C23 H23 . . 118.9 ?
C28 C23 H23 . . 118.9 ?
C26 C24 C27 . . 121.85(16) ?
C26 C24 H24 . . 119.1 ?
C27 C24 H24 . . 119.1 ?
C23 C25 C26 . . 119.42(16) ?
C23 C25 C15 . . 125.65(15) ?
C26 C25 C15 . . 114.89(15) ?
C24 C26 C25 . . 119.49(16) ?
C24 C26 C18 . . 126.41(15) ?
C25 C26 C18 . . 114.09(15) ?
C19 C27 C28 . . 117.83(16) ?
C19 C27 C24 . . 123.45(16) ?
C28 C27 C24 . . 118.72(16) ?
C22 C28 C27 . . 118.87(17) ?
C22 C28 C23 . . 122.80(16) ?
C27 C28 C23 . . 118.32(16) ?
P1 C29 H29A . . 109.5 ?
P1 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
P1 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
P1 C30 H30A . . 109.5 ?
P1 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
P1 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 P1 . . 112.62(14) ?
C32 C31 H31A . . 109.1 ?
P1 C31 H31A . . 109.1 ?
C32 C31 H31B . . 109.1 ?
P1 C31 H31B . . 109.1 ?
H31A C31 H31B . . 107.8 ?
C31 C32 P2 . . 111.34(14) ?
C31 C32 H32A . . 109.4 ?
P2 C32 H32A . . 109.4 ?
C31 C32 H32B . . 109.4 ?
P2 C32 H32B . . 109.4 ?
H32A C32 H32B . . 108.0 ?
P2 C33 H33A . . 109.5 ?
P2 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
P2 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
P2 C34 H34A . . 109.5 ?
P2 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
P2 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
O1 C35 H35A . . 109.5 ?
O1 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
O1 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C35 O1 C36 . . 111.4(4) ?
C35 O1 K1 . . 118.4(4) ?
C36 O1 K1 . . 113.4(3) ?
O1 C36 C37 . . 111.1(4) ?
O1 C36 H36A . . 109.4 ?
C37 C36 H36A . . 109.4 ?
O1 C36 H36B . . 109.4 ?
C37 C36 H36B . . 109.4 ?
H36A C36 H36B . . 108.0 ?
O2 C37 C36 . . 109.0(3) ?
O2 C37 K1 . . 45.68(13) ?
C36 C37 K1 . . 82.8(3) ?
O2 C37 H37A . . 109.9 ?
C36 C37 H37A . . 109.9 ?
K1 C37 H37A . . 155.6 ?
O2 C37 H37B . . 109.9 ?
C36 C37 H37B . . 109.9 ?
K1 C37 H37B . . 85.4 ?
H37A C37 H37B . . 108.3 ?
C38 O2 C37 . . 113.0(5) ?
C38 O2 K1 . . 115.2(4) ?
C37 O2 K1 . . 112.79(17) ?
O2 C38 H38A . . 109.5 ?
O2 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
O2 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
O1' C35' H35D . . 109.5 ?
O1' C35' H35E . . 109.5 ?
H35D C35' H35E . . 109.5 ?
O1' C35' H35F . . 109.5 ?
H35D C35' H35F . . 109.5 ?
H35E C35' H35F . . 109.5 ?
C36' O1' C35' . . 110.8(11) ?
C36' O1' K1 . . 113.8(8) ?
C35' O1' K1 . . 125.3(9) ?
O1' C36' C37' . . 109.9(11) ?
O1' C36' H36C . . 109.7 ?
C37' C36' H36C . . 109.7 ?
O1' C36' H36D . . 109.7 ?
C37' C36' H36D . . 109.7 ?
H36C C36' H36D . . 108.2 ?
O2' C37' C36' . . 112.3(11) ?
O2' C37' H37C . . 109.1 ?
C36' C37' H37C . . 109.1 ?
O2' C37' H37D . . 109.1 ?
C36' C37' H37D . . 109.1 ?
H37C C37' H37D . . 107.9 ?
C37' O2' C38' . . 115.7(13) ?
C37' O2' K1 . . 107.3(5) ?
C38' O2' K1 . . 132.6(14) ?
O2' C38' H38D . . 109.5 ?
O2' C38' H38E . . 109.5 ?
H38D C38' H38E . . 109.5 ?
O2' C38' H38F . . 109.5 ?
H38D C38' H38F . . 109.5 ?
H38E C38' H38F . . 109.5 ?
O3 C39 H39A . . 109.5 ?
O3 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
O3 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C39 O3 C40 . . 112.8(4) ?
C39 O3 K1 . . 121.1(3) ?
C40 O3 K1 . . 104.4(2) ?
O3 C40 C41 . . 109.1(4) ?
O3 C40 H40A . . 109.9 ?
C41 C40 H40A . . 109.9 ?
O3 C40 H40B . . 109.9 ?
C41 C40 H40B . . 109.9 ?
H40A C40 H40B . . 108.3 ?
O4 C41 C40 . . 110.4(4) ?
O4 C41 H41A . . 109.6 ?
C40 C41 H41A . . 109.6 ?
O4 C41 H41B . . 109.6 ?
C40 C41 H41B . . 109.6 ?
H41A C41 H41B . . 108.1 ?
C41 O4 C42 . . 111.9(3) ?
C41 O4 K1 . . 114.8(3) ?
C42 O4 K1 . . 118.4(2) ?
O4 C42 H42A . . 109.5 ?
O4 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
O4 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
O3' C39' H39D . . 109.5 ?
O3' C39' H39E . . 109.5 ?
H39D C39' H39E . . 109.5 ?
O3' C39' H39F . . 109.5 ?
H39D C39' H39F . . 109.5 ?
H39E C39' H39F . . 109.5 ?
C40' O3' C39' . . 111.1(5) ?
C40' O3' K1 . . 119.0(4) ?
C39' O3' K1 . . 129.5(4) ?
O3' C40' C41' . . 109.2(6) ?
O3' C40' H40C . . 109.8 ?
C41' C40' H40C . . 109.8 ?
O3' C40' H40D . . 109.8 ?
C41' C40' H40D . . 109.8 ?
H40C C40' H40D . . 108.3 ?
O4' C41' C40' . . 115.0(6) ?
O4' C41' K1 . . 54.1(3) ?
C40' C41' K1 . . 88.2(4) ?
O4' C41' H41C . . 108.5 ?
C40' C41' H41C . . 108.5 ?
K1 C41' H41C . . 160.8 ?
O4' C41' H41D . . 108.5 ?
C40' C41' H41D . . 108.5 ?
K1 C41' H41D . . 74.7 ?
H41C C41' H41D . . 107.5 ?
C42' O4' C41' . . 112.6(8) ?
C42' O4' K1 . . 122.2(7) ?
C41' O4' K1 . . 101.3(4) ?
O4' C42' H42D . . 109.5 ?
O4' C42' H42E . . 109.5 ?
H42D C42' H42E . . 109.5 ?
O4' C42' H42F . . 109.5 ?
H42D C42' H42F . . 109.5 ?
H42E C42' H42F . . 109.5 ?
O5 C43 H43A . . 109.5 ?
O5 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
O5 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C44 O5 C43 . . 110.8(3) ?
C44 O5 K1 . . 119.4(2) ?
C43 O5 K1 . . 121.1(3) ?
O5 C44 C45 . . 107.9(3) ?
O5 C44 H44A . . 110.1 ?
C45 C44 H44A . . 110.1 ?
O5 C44 H44B . . 110.1 ?
C45 C44 H44B . . 110.1 ?
H44A C44 H44B . . 108.4 ?
O6 C45 C44 . . 113.0(3) ?
O6 C45 H45A . . 109.0 ?
C44 C45 H45A . . 109.0 ?
O6 C45 H45B . . 109.0 ?
C44 C45 H45B . . 109.0 ?
H45A C45 H45B . . 107.8 ?
C45 O6 C46 . . 113.0(4) ?
C45 O6 K1 . . 104.6(2) ?
C46 O6 K1 . . 128.0(4) ?
O6 C46 H46A . . 109.5 ?
O6 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
O6 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
O5' C43' H43D . . 109.5 ?
O5' C43' H43E . . 109.5 ?
H43D C43' H43E . . 109.5 ?
O5' C43' H43F . . 109.5 ?
H43D C43' H43F . . 109.5 ?
H43E C43' H43F . . 109.5 ?
C44' O5' C43' . . 109.3(9) ?
C44' O5' K1 . . 114.8(7) ?
C43' O5' K1 . . 123.4(8) ?
O5' C44' C45' . . 107.0(11) ?
O5' C44' H44C . . 110.3 ?
C45' C44' H44C . . 110.3 ?
O5' C44' H44D . . 110.3 ?
C45' C44' H44D . . 110.3 ?
H44C C44' H44D . . 108.6 ?
O6' C45' C44' . . 106.7(11) ?
O6' C45' H45C . . 110.4 ?
C44' C45' H45C . . 110.4 ?
O6' C45' H45D . . 110.4 ?
C44' C45' H45D . . 110.4 ?
H45C C45' H45D . . 108.6 ?
C46' O6' C45' . . 113.9(12) ?
C46' O6' K1 . . 117.1(11) ?
C45' O6' K1 . . 111.8(7) ?
O6' C46' H46D . . 109.5 ?
O6' C46' H46E . . 109.5 ?
H46D C46' H46E . . 109.5 ?
O6' C46' H46F . . 109.5 ?
H46D C46' H46F . . 109.5 ?
H46E C46' H46F . . 109.5 ?
O7 C47 H47A . . 109.5 ?
O7 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
O7 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C47 O7 C48 . . 111.6(5) ?
C47 O7 K1 . . 135.2(4) ?
C48 O7 K1 . . 113.2(3) ?
C49 C48 O7 . . 111.5(5) ?
C49 C48 H48A . . 109.3 ?
O7 C48 H48A . . 109.3 ?
C49 C48 H48B . . 109.3 ?
O7 C48 H48B . . 109.3 ?
H48A C48 H48B . . 108.0 ?
C48 C49 O8 . . 114.0(5) ?
C48 C49 H49A . . 108.8 ?
O8 C49 H49A . . 108.8 ?
C48 C49 H49B . . 108.8 ?
O8 C49 H49B . . 108.8 ?
H49A C49 H49B . . 107.7 ?
C50 O8 C49 . . 112.8(5) ?
C50 O8 K1 . . 141.2(4) ?
C49 O8 K1 . . 99.0(3) ?
O8 C50 H50A . . 109.5 ?
O8 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
O8 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
O7' C47' H47D . . 109.5 ?
O7' C47' H47E . . 109.5 ?
H47D C47' H47E . . 109.5 ?
O7' C47' H47F . . 109.5 ?
H47D C47' H47F . . 109.5 ?
H47E C47' H47F . . 109.5 ?
C47' O7' C48' . . 113.0(9) ?
C47' O7' K1 . . 122.1(8) ?
C48' O7' K1 . . 106.4(6) ?
O7' C48' C49' . . 111.5(8) ?
O7' C48' K1 . . 50.7(5) ?
C49' C48' K1 . . 82.7(5) ?
O7' C48' H48C . . 109.3 ?
C49' C48' H48C . . 109.3 ?
K1 C48' H48C . . 81.7 ?
O7' C48' H48D . . 109.3 ?
C49' C48' H48D . . 109.3 ?
K1 C48' H48D . . 160.0 ?
H48C C48' H48D . . 108.0 ?
O8' C49' C48' . . 116.2(7) ?
O8' C49' H49C . . 108.2 ?
C48' C49' H49C . . 108.2 ?
O8' C49' H49D . . 108.2 ?
C48' C49' H49D . . 108.2 ?
H49C C49' H49D . . 107.4 ?
C50' O8' C49' . . 116.9(7) ?
C50' O8' K1 . . 124.6(5) ?
C49' O8' K1 . . 115.7(5) ?
O8' C50' H50D . . 109.5 ?
O8' C50' H50E . . 109.5 ?
H50D C50' H50E . . 109.5 ?
O8' C50' H50F . . 109.5 ?
H50D C50' H50F . . 109.5 ?
H50E C50' H50F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 C16 . 2.1677(18) y
V1 C2 . 2.1886(18) y
V1 C17 . 2.2002(17) y
V1 C3 . 2.2232(18) y
V1 C15 . 2.3056(17) y
V1 C1 . 2.3076(17) y
V1 C18 . 2.3561(18) y
V1 C4 . 2.3948(17) y
V1 P1 . 2.4036(5) y
V1 P2 . 2.4151(5) y
K1 O2' . 2.718(5) ?
K1 O5 . 2.734(3) ?
K1 O2 . 2.746(2) ?
K1 O8' . 2.750(6) ?
K1 O8 . 2.770(4) ?
K1 O3' . 2.782(5) ?
K1 O7 . 2.786(5) ?
K1 O7' . 2.804(9) ?
K1 O4' . 2.815(4) ?
K1 O6' . 2.827(6) ?
K1 O5' . 2.841(10) ?
K1 O3 . 2.850(3) ?
K1 O1' . 2.852(11) ?
K1 O4 . 2.855(2) ?
K1 O1 . 2.861(5) ?
K1 O6 . 2.875(3) ?
P1 C29 . 1.840(2) ?
P1 C30 . 1.842(2) ?
P1 C31 . 1.876(2) ?
P2 C34 . 1.833(2) ?
P2 C33 . 1.8448(18) ?
P2 C32 . 1.8453(19) ?
C1 C2 . 1.427(3) ?
C1 C11 . 1.455(2) ?
C1 H1 . 0.927(19) ?
C2 C3 . 1.403(3) ?
C2 H2 . 0.97(2) ?
C3 C4 . 1.408(3) ?
C3 H3 . 0.92(2) ?
C4 C12 . 1.449(2) ?
C4 H4 . 0.944(19) ?
C5 C6 . 1.380(3) ?
C5 C13 . 1.410(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.392(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.372(3) ?
C7 H7 . 0.9500 ?
C8 C14 . 1.415(3) ?
C8 H8 . 0.9500 ?
C9 C11 . 1.374(2) ?
C9 C14 . 1.423(3) ?
C9 H9 . 0.9500 ?
C10 C12 . 1.375(2) ?
C10 C13 . 1.422(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.440(2) ?
C13 C14 . 1.426(3) ?
C15 C16 . 1.443(2) ?
C15 C25 . 1.461(2) ?
C15 H15 . 0.93(2) ?
C16 C17 . 1.399(3) ?
C16 H16 . 0.938(19) ?
C17 C18 . 1.424(3) ?
C17 H17 . 0.95(2) ?
C18 C26 . 1.458(2) ?
C18 H18 . 0.94(2) ?
C19 C20 . 1.372(3) ?
C19 C27 . 1.413(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.396(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.368(3) ?
C21 H21 . 0.9500 ?
C22 C28 . 1.412(3) ?
C22 H22 . 0.9500 ?
C23 C25 . 1.368(2) ?
C23 C28 . 1.425(2) ?
C23 H23 . 0.9500 ?
C24 C26 . 1.369(2) ?
C24 C27 . 1.424(2) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.438(2) ?
C27 C28 . 1.424(2) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C32 . 1.522(3) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 O1 . 1.413(5) ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
O1 C36 . 1.419(6) ?
C36 C37 . 1.488(5) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 O2 . 1.409(4) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
O2 C38 . 1.405(8) ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C35' O1' . 1.420(12) ?
C35' H35D . 0.9800 ?
C35' H35E . 0.9800 ?
C35' H35F . 0.9800 ?
O1' C36' . 1.408(12) ?
C36' C37' . 1.463(13) ?
C36' H36C . 0.9900 ?
C36' H36D . 0.9900 ?
C37' O2' . 1.400(10) ?
C37' H37C . 0.9900 ?
C37' H37D . 0.9900 ?
O2' C38' . 1.405(14) ?
C38' H38D . 0.9800 ?
C38' H38E . 0.9800 ?
C38' H38F . 0.9800 ?
C39 O3 . 1.411(5) ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
O3 C40 . 1.415(5) ?
C40 C41 . 1.486(7) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 O4 . 1.402(6) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
O4 C42 . 1.415(4) ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C39' O3' . 1.425(7) ?
C39' H39D . 0.9800 ?
C39' H39E . 0.9800 ?
C39' H39F . 0.9800 ?
O3' C40' . 1.395(7) ?
C40' C41' . 1.465(9) ?
C40' H40C . 0.9900 ?
C40' H40D . 0.9900 ?
C41' O4' . 1.450(9) ?
C41' H41C . 0.9900 ?
C41' H41D . 0.9900 ?
O4' C42' . 1.396(10) ?
C42' H42D . 0.9800 ?
C42' H42E . 0.9800 ?
C42' H42F . 0.9800 ?
C43 O5 . 1.422(5) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
O5 C44 . 1.413(5) ?
C44 C45 . 1.494(6) ?
C44 H44A . 0.9900 ?
C44 H44B . 0.9900 ?
C45 O6 . 1.415(4) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
O6 C46 . 1.421(5) ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
C43' O5' . 1.446(11) ?
C43' H43D . 0.9800 ?
C43' H43E . 0.9800 ?
C43' H43F . 0.9800 ?
O5' C44' . 1.424(11) ?
C44' C45' . 1.538(13) ?
C44' H44C . 0.9900 ?
C44' H44D . 0.9900 ?
C45' O6' . 1.419(12) ?
C45' H45C . 0.9900 ?
C45' H45D . 0.9900 ?
O6' C46' . 1.408(13) ?
C46' H46D . 0.9800 ?
C46' H46E . 0.9800 ?
C46' H46F . 0.9800 ?
C47 O7 . 1.394(6) ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
O7 C48 . 1.426(6) ?
C48 C49 . 1.414(7) ?
C48 H48A . 0.9900 ?
C48 H48B . 0.9900 ?
C49 O8 . 1.428(7) ?
C49 H49A . 0.9900 ?
C49 H49B . 0.9900 ?
O8 C50 . 1.396(6) ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
C47' O7' . 1.391(11) ?
C47' H47D . 0.9800 ?
C47' H47E . 0.9800 ?
C47' H47F . 0.9800 ?
O7' C48' . 1.411(10) ?
C48' C49' . 1.439(11) ?
C48' H48C . 0.9900 ?
C48' H48D . 0.9900 ?
C49' O8' . 1.406(9) ?
C49' H49C . 0.9900 ?
C49' H49D . 0.9900 ?
O8' C50' . 1.378(8) ?
C50' H50D . 0.9800 ?
C50' H50E . 0.9800 ?
C50' H50F . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 C1 C2 C3 . . . . 33.9(2) ?
V1 C1 C2 C3 . . . . -62.55(14) ?
C11 C1 C2 V1 . . . . 96.42(15) ?
C1 C2 C3 C4 . . . . -1.5(2) ?
V1 C2 C3 C4 . . . . -65.87(14) ?
C1 C2 C3 V1 . . . . 64.38(14) ?
C2 C3 C4 C12 . . . . -30.7(2) ?
V1 C3 C4 C12 . . . . -91.62(15) ?
C2 C3 C4 V1 . . . . 60.95(14) ?
C13 C5 C6 C7 . . . . 0.7(3) ?
C5 C6 C7 C8 . . . . 0.2(3) ?
C6 C7 C8 C14 . . . . -0.6(3) ?
C14 C9 C11 C12 . . . . -1.5(2) ?
C14 C9 C11 C1 . . . . 176.11(16) ?
C2 C1 C11 C9 . . . . 148.50(18) ?
V1 C1 C11 C9 . . . . -138.88(15) ?
C2 C1 C11 C12 . . . . -33.8(2) ?
V1 C1 C11 C12 . . . . 38.84(17) ?
C13 C10 C12 C11 . . . . -1.8(3) ?
C13 C10 C12 C4 . . . . -178.92(16) ?
C9 C11 C12 C10 . . . . 2.7(2) ?
C1 C11 C12 C10 . . . . -175.18(15) ?
C9 C11 C12 C4 . . . . -179.87(15) ?
C1 C11 C12 C4 . . . . 2.2(2) ?
C3 C4 C12 C10 . . . . -152.89(18) ?
V1 C4 C12 C10 . . . . 137.45(15) ?
C3 C4 C12 C11 . . . . 29.9(2) ?
V1 C4 C12 C11 . . . . -39.80(16) ?
C6 C5 C13 C10 . . . . 177.86(18) ?
C6 C5 C13 C14 . . . . -1.3(3) ?
C12 C10 C13 C5 . . . . -179.47(17) ?
C12 C10 C13 C14 . . . . -0.3(3) ?
C7 C8 C14 C9 . . . . -179.76(17) ?
C7 C8 C14 C13 . . . . 0.1(3) ?
C11 C9 C14 C8 . . . . 179.27(16) ?
C11 C9 C14 C13 . . . . -0.6(2) ?
C5 C13 C14 C8 . . . . 0.8(2) ?
C10 C13 C14 C8 . . . . -178.33(16) ?
C5 C13 C14 C9 . . . . -179.31(16) ?
C10 C13 C14 C9 . . . . 1.5(2) ?
C25 C15 C16 C17 . . . . -38.2(2) ?
V1 C15 C16 C17 . . . . 63.50(13) ?
C25 C15 C16 V1 . . . . -101.73(14) ?
C15 C16 C17 C18 . . . . -1.9(2) ?
V1 C16 C17 C18 . . . . 63.89(15) ?
C15 C16 C17 V1 . . . . -65.76(14) ?
C16 C17 C18 C26 . . . . 40.6(2) ?
V1 C17 C18 C26 . . . . 100.32(14) ?
C16 C17 C18 V1 . . . . -59.71(14) ?
C27 C19 C20 C21 . . . . 0.5(3) ?
C19 C20 C21 C22 . . . . 0.8(3) ?
C20 C21 C22 C28 . . . . -0.6(3) ?
C28 C23 C25 C26 . . . . 0.6(3) ?
C28 C23 C25 C15 . . . . -177.06(16) ?
C16 C15 C25 C23 . . . . -142.65(18) ?
V1 C15 C25 C23 . . . . 144.26(15) ?
C16 C15 C25 C26 . . . . 39.6(2) ?
V1 C15 C25 C26 . . . . -33.46(17) ?
C27 C24 C26 C25 . . . . -2.5(2) ?
C27 C24 C26 C18 . . . . 178.68(16) ?
C23 C25 C26 C24 . . . . 2.0(2) ?
C15 C25 C26 C24 . . . . 179.87(15) ?
C23 C25 C26 C18 . . . . -179.05(15) ?
C15 C25 C26 C18 . . . . -1.2(2) ?
C17 C18 C26 C24 . . . . 140.74(18) ?
V1 C18 C26 C24 . . . . -147.00(15) ?
C17 C18 C26 C25 . . . . -38.1(2) ?
V1 C18 C26 C25 . . . . 34.13(17) ?
C20 C19 C27 C28 . . . . -1.8(3) ?
C20 C19 C27 C24 . . . . 179.25(17) ?
C26 C24 C27 C19 . . . . 179.43(16) ?
C26 C24 C27 C28 . . . . 0.5(2) ?
C21 C22 C28 C27 . . . . -0.7(3) ?
C21 C22 C28 C23 . . . . 178.06(18) ?
C19 C27 C28 C22 . . . . 1.9(2) ?
C24 C27 C28 C22 . . . . -179.12(16) ?
C19 C27 C28 C23 . . . . -176.97(16) ?
C24 C27 C28 C23 . . . . 2.1(2) ?
C25 C23 C28 C22 . . . . 178.64(17) ?
C25 C23 C28 C27 . . . . -2.6(3) ?
C29 P1 C31 C32 . . . . -133.07(18) ?
C30 P1 C31 C32 . . . . 129.34(17) ?
V1 P1 C31 C32 . . . . -2.4(2) ?
P1 C31 C32 P2 . . . . 28.7(2) ?
C34 P2 C32 C31 . . . . -178.35(15) ?
C33 P2 C32 C31 . . . . 80.79(16) ?
V1 P2 C32 C31 . . . . -43.80(16) ?
C35 O1 C36 C37 . . . . -173.2(4) ?
K1 O1 C36 C37 . . . . -36.6(5) ?
O1 C36 C37 O2 . . . . 64.4(5) ?
O1 C36 C37 K1 . . . . 26.4(4) ?
C36 C37 O2 C38 . . . . 168.5(6) ?
K1 C37 O2 C38 . . . . -132.9(6) ?
C36 C37 O2 K1 . . . . -58.6(3) ?
C35' O1' C36' C37' . . . . -173.7(13) ?
K1 O1' C36' C37' . . . . -26.3(18) ?
O1' C36' C37' O2' . . . . 64.0(18) ?
C36' C37' O2' C38' . . . . 93.5(18) ?
C36' C37' O2' K1 . . . . -66.0(11) ?
C39 O3 C40 C41 . . . . -158.6(4) ?
K1 O3 C40 C41 . . . . 68.0(4) ?
O3 C40 C41 O4 . . . . -69.2(5) ?
C40 C41 O4 C42 . . . . 168.4(4) ?
C40 C41 O4 K1 . . . . 29.7(6) ?
C39' O3' C40' C41' . . . . 176.3(6) ?
K1 O3' C40' C41' . . . . -10.5(8) ?
O3' C40' C41' O4' . . . . 56.0(8) ?
O3' C40' C41' K1 . . . . 7.5(6) ?
C40' C41' O4' C42' . . . . 64.6(10) ?
K1 C41' O4' C42' . . . . 132.2(8) ?
C40' C41' O4' K1 . . . . -67.6(6) ?
C43 O5 C44 C45 . . . . 179.5(4) ?
K1 O5 C44 C45 . . . . -32.5(4) ?
O5 C44 C45 O6 . . . . 65.5(4) ?
C44 C45 O6 C46 . . . . 83.0(5) ?
C44 C45 O6 K1 . . . . -60.4(3) ?
C43' O5' C44' C45' . . . . 169.9(12) ?
K1 O5' C44' C45' . . . . -46.5(14) ?
O5' C44' C45' O6' . . . . 70.8(15) ?
C44' C45' O6' C46' . . . . 165.8(15) ?
C44' C45' O6' K1 . . . . -58.5(13) ?
C47 O7 C48 C49 . . . . 169.3(6) ?
K1 O7 C48 C49 . . . . -11.8(7) ?
O7 C48 C49 O8 . . . . 61.1(8) ?
C48 C49 O8 C50 . . . . 85.0(6) ?
C48 C49 O8 K1 . . . . -72.3(6) ?
C47' O7' C48' C49' . . . . -163.4(11) ?
K1 O7' C48' C49' . . . . 60.1(10) ?
C47' O7' C48' K1 . . . . 136.5(15) ?
O7' C48' C49' O8' . . . . -53.1(11) ?
K1 C48' C49' O8' . . . . -10.6(6) ?
C48' C49' O8' C50' . . . . 177.1(8) ?
C48' C49' O8' K1 . . . . 14.8(9) ?

_cod_database_fobs_code 2022539
