#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:35:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046622.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_7046622
loop_
_publ_author_name
'Wombacher, Tobias'
'Goddard, Richard'
'Lehmann, Christian W.'
'Schneider, Jörg J'
_publ_section_title
;
 Complete charge separation provoked by full cation encapsulation in the
 radical mono- and di-anions of 5,6:11,12-di-o-phenylene-tetracene.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10874
_journal_page_last               10883
_journal_paper_doi               10.1039/c8dt01285g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C28 H40 K O10), 2(C4 H8 O), C30 H16'
_chemical_formula_sum            'C94 H112 K2 O22'
_chemical_formula_weight         1672.03
_chemical_name_systematic
;
(5,6:11,12-di-o-phenylenetetracene)-di(potassium-di(benzo-15-crown-5))
;
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_block_code                WOM-RUB/K/THF/100/120/20/
_audit_creation_date             2018-01-23
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-01-30 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                117.713(4)
_cell_angle_beta                 94.525(6)
_cell_angle_gamma                96.238(5)
_cell_formula_units_Z            1
_cell_length_a                   12.746(7)
_cell_length_b                   13.528(3)
_cell_length_c                   13.986(4)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.2134
_cell_measurement_theta_min      2.3474
_cell_volume                     2099.2(14)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-AXS ImuS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         'Incoatec ImuS/Mo'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.478
_diffrn_reflns_theta_min         1.625
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.97842
_exptl_absorpt_correction_T_min  0.92526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             890
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         17651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0564
_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)+(0.0908P)²+0.9054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13585
_reflns_number_total             17651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01285g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7046621--7046622.cif.'
_cod_original_cell_volume        2099.2(13)
_cod_database_code               7046622
_shelx_shelxl_version_number     2018/1
_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   0.949
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.97033(11) 0.41105(11) 0.21931(11) 0.0252(2) Uani 1 1 d . . . . .
H1A H 0.914371 0.409151 0.263938 0.030 Uiso 1 1 calc R U . . .
H1B H 1.034194 0.464471 0.268572 0.030 Uiso 1 1 calc R U . . .
C2 C 0.99761(10) 0.29457(11) 0.15390(12) 0.0261(2) Uani 1 1 d . . . . .
H2A H 1.053633 0.297466 0.109681 0.031 Uiso 1 1 calc R U . . .
H2B H 1.025406 0.267085 0.203729 0.031 Uiso 1 1 calc R U . . .
C3 C 0.92867(10) 0.11736(10) -0.00169(12) 0.0256(2) Uani 1 1 d . . . . .
H3A H 0.869998 0.054332 -0.019965 0.031 Uiso 1 1 calc R U . . .
H3B H 0.994656 0.099135 0.024257 0.031 Uiso 1 1 calc R U . . .
C4 C 0.94357(11) 0.12690(12) -0.10282(12) 0.0276(2) Uani 1 1 d . . . . .
H4A H 1.000311 0.191494 -0.084941 0.033 Uiso 1 1 calc R U . . .
H4B H 0.965495 0.057011 -0.157974 0.033 Uiso 1 1 calc R U . . .
C5 C 0.85628(12) 0.15589(14) -0.24043(13) 0.0323(3) Uani 1 1 d . . . . .
H5A H 0.867243 0.083305 -0.301351 0.039 Uiso 1 1 calc R U . . .
H5B H 0.918913 0.213889 -0.225259 0.039 Uiso 1 1 calc R U . . .
C6 C 0.75638(12) 0.19105(13) -0.27174(12) 0.0302(3) Uani 1 1 d . . . . .
H6A H 0.760658 0.192019 -0.341675 0.036 Uiso 1 1 calc R U . . .
H6B H 0.694043 0.134227 -0.283248 0.036 Uiso 1 1 calc R U . . .
C7 C 0.80511(12) 0.39127(13) -0.19318(12) 0.0300(3) Uani 1 1 d . . . . .
H7A H 0.779276 0.397985 -0.258209 0.036 Uiso 1 1 calc R U . . .
H7B H 0.879991 0.378215 -0.196413 0.036 Uiso 1 1 calc R U . . .
C8 C 0.79835(11) 0.49710(12) -0.09123(12) 0.0276(3) Uani 1 1 d . . . . .
H8A H 0.838697 0.563840 -0.091342 0.033 Uiso 1 1 calc R U . . .
H8B H 0.723116 0.507952 -0.085157 0.033 Uiso 1 1 calc R U . . .
C9 C 0.85434(10) 0.57110(10) 0.10056(11) 0.0230(2) Uani 1 1 d . . . . .
C10 C 0.82064(11) 0.67429(11) 0.12993(12) 0.0262(2) Uani 1 1 d . . . . .
H10 H 0.787828 0.689109 0.075587 0.031 Uiso 1 1 calc R U . . .
C11 C 0.83526(12) 0.75627(11) 0.23988(13) 0.0302(3) Uani 1 1 d . . . . .
H11 H 0.812313 0.827003 0.260278 0.036 Uiso 1 1 calc R U . . .
C12 C 0.88299(12) 0.73484(12) 0.31910(13) 0.0303(3) Uani 1 1 d . . . . .
H12 H 0.892743 0.791054 0.393654 0.036 Uiso 1 1 calc R U . . .
C13 C 0.91698(11) 0.63110(11) 0.29032(11) 0.0260(2) Uani 1 1 d . . . . .
H13 H 0.949565 0.616653 0.345019 0.031 Uiso 1 1 calc R U . . .
C14 C 0.90281(10) 0.54949(10) 0.18148(11) 0.0225(2) Uani 1 1 d . . . . .
C15 C 0.71527(12) 0.26155(13) 0.26236(12) 0.0291(3) Uani 1 1 d . . . . .
H15A H 0.793707 0.278501 0.267675 0.035 Uiso 1 1 calc R U . . .
H15B H 0.698991 0.229154 0.311091 0.035 Uiso 1 1 calc R U . . .
C16 C 0.66688(13) 0.36694(13) 0.29327(12) 0.0314(3) Uani 1 1 d . . . . .
H16A H 0.588193 0.348509 0.284103 0.038 Uiso 1 1 calc R U . . .
H16B H 0.692916 0.422671 0.370667 0.038 Uiso 1 1 calc R U . . .
C17 C 0.63661(13) 0.49872(12) 0.23171(13) 0.0304(3) Uani 1 1 d . . . . .
H17A H 0.679128 0.552319 0.214200 0.036 Uiso 1 1 calc R U . . .
H17B H 0.621646 0.541553 0.307489 0.036 Uiso 1 1 calc R U . . .
C18 C 0.53277(12) 0.44869(12) 0.15471(13) 0.0293(3) Uani 1 1 d . . . . .
H18A H 0.491574 0.391410 0.168515 0.035 Uiso 1 1 calc R U . . .
H18B H 0.489503 0.508779 0.166304 0.035 Uiso 1 1 calc R U . . .
C19 C 0.46149(10) 0.34324(12) -0.03205(13) 0.0282(3) Uani 1 1 d . . . . .
H19A H 0.419458 0.400649 -0.032001 0.034 Uiso 1 1 calc R U . . .
H19B H 0.416948 0.292414 -0.012741 0.034 Uiso 1 1 calc R U . . .
C20 C 0.49225(11) 0.27596(13) -0.14349(13) 0.0288(3) Uani 1 1 d . . . . .
H20A H 0.426973 0.244187 -0.198322 0.035 Uiso 1 1 calc R U . . .
H20B H 0.538709 0.327515 -0.160479 0.035 Uiso 1 1 calc R U . . .
C21 C 0.47685(11) 0.08654(12) -0.17234(12) 0.0269(2) Uani 1 1 d . . . . .
H21A H 0.436984 0.049240 -0.247297 0.032 Uiso 1 1 calc R U . . .
H21B H 0.424857 0.106387 -0.119970 0.032 Uiso 1 1 calc R U . . .
C22 C 0.54455(11) 0.00846(11) -0.15804(12) 0.0271(2) Uani 1 1 d . . . . .
H22A H 0.500557 -0.065097 -0.177715 0.033 Uiso 1 1 calc R U . . .
H22B H 0.601735 -0.005219 -0.204515 0.033 Uiso 1 1 calc R U . . .
C23 C 0.65339(10) 0.01313(11) -0.00724(12) 0.0246(2) Uani 1 1 d . . . . .
C24 C 0.67683(12) -0.09491(12) -0.06734(15) 0.0315(3) Uani 1 1 d . . . . .
H24 H 0.646258 -0.140429 -0.141775 0.038 Uiso 1 1 calc R U . . .
C25 C 0.74640(12) -0.13624(13) -0.01669(17) 0.0371(4) Uani 1 1 d . . . . .
H25 H 0.762962 -0.210138 -0.057069 0.045 Uiso 1 1 calc R U . . .
C26 C 0.79049(12) -0.07022(14) 0.09086(17) 0.0366(4) Uani 1 1 d . . . . .
H26 H 0.837241 -0.099176 0.124184 0.044 Uiso 1 1 calc R U . . .
C27 C 0.76768(11) 0.03922(13) 0.15233(14) 0.0306(3) Uani 1 1 d . . . . .
H27 H 0.798958 0.084609 0.226565 0.037 Uiso 1 1 calc R U . . .
C28 C 0.69849(10) 0.08016(11) 0.10278(12) 0.0248(2) Uani 1 1 d . . . . .
C29A C -0.01281(12) 0.44355(12) 0.48652(12) 0.0236(3) Uiso 0.877(3) 1 d . . P .
.
C29B C 0.0491(8) 0.4911(9) 0.4814(9) 0.0236(3) Uiso 0.123(3) 1 d . . P . .
C30 C -0.11019(11) 0.40080(12) 0.50690(11) 0.0269(2) Uani 1 1 d . . . . .
C31 C -0.10205(12) 0.28348(13) 0.46931(11) 0.0282(3) Uani 1 1 d . . . . .
C32 C -0.16948(13) 0.19420(14) 0.46875(12) 0.0328(3) Uani 1 1 d . . . . .
H32 H -0.235845 0.206832 0.495103 0.039 Uiso 1 1 calc R U . . .
C33 C -0.14086(15) 0.08748(14) 0.43027(14) 0.0370(3) Uani 1 1 d . . . . .
H33 H -0.187032 0.028501 0.432075 0.044 Uiso 1 1 calc R U . . .
C34 C -0.04444(14) 0.06610(14) 0.38879(14) 0.0374(3) Uani 1 1 d . . . . .
H34 H -0.025880 -0.007309 0.362511 0.045 Uiso 1 1 calc R U . . .
C35 C 0.02414(13) 0.15128(14) 0.38581(13) 0.0336(3) Uani 1 1 d . . . . .
H35 H 0.088492 0.135085 0.356021 0.040 Uiso 1 1 calc R U . . .
C36 C -0.00036(12) 0.26126(13) 0.42631(12) 0.0293(3) Uani 1 1 d . . . . .
C37 C 0.05669(12) 0.36554(12) 0.43827(11) 0.0285(3) Uani 1 1 d . . . . .
C38 C 0.15824(12) 0.40458(12) 0.41699(11) 0.0290(3) Uani 1 1 d . . . . .
C39 C 0.23325(14) 0.33329(14) 0.37088(15) 0.0379(3) Uani 1 1 d . . . . .
H39 H 0.215917 0.255305 0.350468 0.045 Uiso 1 1 calc R U . . .
C40 C 0.33178(16) 0.37260(16) 0.35405(17) 0.0448(4) Uani 1 1 d . . . . .
H40 H 0.380629 0.321993 0.323252 0.054 Uiso 1 1 calc R U . . .
C41 C 0.35862(15) 0.48622(16) 0.38242(15) 0.0403(4) Uani 1 1 d . . . . .
H41 H 0.426226 0.513765 0.372066 0.048 Uiso 1 1 calc R U . . .
C42 C 0.28589(13) 0.55939(14) 0.42608(12) 0.0329(3) Uani 1 1 d . . . . .
H42 H 0.304761 0.636500 0.443864 0.040 Uiso 1 1 calc R U . . .
C43 C 0.18555(12) 0.52345(12) 0.44483(11) 0.0284(3) Uani 1 1 d . . . . .
K1 K 0.73187(2) 0.28465(2) 0.00760(2) 0.01998(6) Uani 1 1 d . . . . .
O1 O 0.93262(8) 0.44506(8) 0.14167(8) 0.02442(18) Uani 1 1 d . . . . .
O2 O 0.90447(7) 0.21930(7) 0.08409(8) 0.02285(17) Uani 1 1 d . . . . .
O3 O 0.84582(8) 0.14345(9) -0.14561(9) 0.02735(19) Uani 1 1 d . . . . .
O4 O 0.74047(8) 0.29978(9) -0.19122(8) 0.02613(18) Uani 1 1 d . . . . .
O5 O 0.84358(8) 0.48278(8) -0.00318(8) 0.02672(19) Uani 1 1 d . . . . .
O6 O 0.66829(8) 0.18422(8) 0.15191(8) 0.02548(18) Uani 1 1 d . . . . .
O7 O 0.69683(8) 0.41328(8) 0.22429(8) 0.02658(19) Uani 1 1 d . . . . .
O8 O 0.55574(8) 0.39748(8) 0.04572(9) 0.02620(19) Uani 1 1 d . . . . .
O9 O 0.54650(8) 0.18585(8) -0.15299(9) 0.02554(18) Uani 1 1 d . . . . .
O10 O 0.58886(8) 0.06531(8) -0.04538(8) 0.02521(18) Uani 1 1 d . . . . .
C44A C 0.3401(3) 0.1022(3) 0.4543(3) 0.0458(7) Uani 0.621(4) 1 d . . P A 1
H44A H 0.297035 0.053911 0.477541 0.055 Uiso 0.621(4) 1 calc R U P A 1
H44B H 0.294389 0.109980 0.398391 0.055 Uiso 0.621(4) 1 calc R U P A 1
C45A C 0.3821(4) 0.2179(3) 0.5516(3) 0.0559(10) Uani 0.621(4) 1 d . . P A 1
H45A H 0.341830 0.232828 0.613389 0.067 Uiso 0.621(4) 1 calc R U P A 1
H45B H 0.379956 0.279159 0.531938 0.067 Uiso 0.621(4) 1 calc R U P A 1
C46A C 0.5029(2) 0.2034(3) 0.5791(2) 0.0445(7) Uani 0.621(4) 1 d . . P A 1
H46A H 0.551747 0.276782 0.612837 0.053 Uiso 0.621(4) 1 calc R U P A 1
H46B H 0.507458 0.169552 0.628414 0.053 Uiso 0.621(4) 1 calc R U P A 1
C47A C 0.5267(3) 0.1270(3) 0.4715(3) 0.0508(9) Uani 0.621(4) 1 d . . P A 1
H47A H 0.553154 0.170312 0.434950 0.061 Uiso 0.621(4) 1 calc R U P A 1
H47B H 0.582093 0.083469 0.477655 0.061 Uiso 0.621(4) 1 calc R U P A 1
O11A O 0.43010(18) 0.05276(19) 0.41081(18) 0.0477(7) Uani 0.621(4) 1 d . . P A
1
C44B C 0.4923(15) 0.1833(16) 0.4487(15) 0.146(6) Uiso 0.379(4) 1 d . . P A 2
H44C H 0.541264 0.128204 0.438052 0.176 Uiso 0.379(4) 1 calc R U P A 2
H44D H 0.515760 0.231152 0.415629 0.176 Uiso 0.379(4) 1 calc R U P A 2
C45B C 0.3817(12) 0.1295(13) 0.4097(12) 0.123(4) Uiso 0.379(4) 1 d . . P A 2
H45C H 0.352601 0.145887 0.351841 0.147 Uiso 0.379(4) 1 calc R U P A 2
H45D H 0.376879 0.046409 0.378033 0.147 Uiso 0.379(4) 1 calc R U P A 2
C46B C 0.3204(18) 0.171(2) 0.4985(18) 0.174(7) Uiso 0.379(4) 1 d . . P A 2
H46C H 0.312793 0.250867 0.523083 0.208 Uiso 0.379(4) 1 calc R U P A 2
H46D H 0.248809 0.124263 0.478486 0.208 Uiso 0.379(4) 1 calc R U P A 2
C47B C 0.3838(14) 0.1595(14) 0.5779(14) 0.140(5) Uiso 0.379(4) 1 d . . P A 2
H47C H 0.448427 0.130162 0.562215 0.168 Uiso 0.379(4) 1 calc R U P A 2
H47D H 0.362291 0.181114 0.647422 0.168 Uiso 0.379(4) 1 calc R U P A 2
O11B O 0.4801(19) 0.245(2) 0.554(2) 0.270(10) Uiso 0.379(4) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1300
1.00 0.00 0.00 0.1060
1.00 3.00 -3.00 0.1620
-1.00 -3.00 3.00 0.1260
3.00 -1.00 -1.00 0.0490
-3.00 1.00 1.00 0.1040
-1.00 1.00 -1.00 0.1680
1.00 -3.00 3.00 0.1170
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
O1 C1 C2 106.23(11) . .
O2 C2 C1 109.40(10) . .
O2 C3 C4 112.38(10) . .
O2 C3 K1 47.71(6) . .
C4 C3 K1 81.11(7) . .
O3 C4 C3 109.22(11) . .
O3 C5 C6 109.16(12) . .
O4 C6 C5 112.84(12) . .
O4 C7 C8 107.78(11) . .
O5 C8 C7 106.09(11) . .
O5 C9 C10 125.94(12) . .
O5 C9 C14 114.09(11) . .
C10 C9 C14 119.96(12) . .
C9 C10 C11 119.64(12) . .
C12 C11 C10 120.26(13) . .
C11 C12 C13 120.50(14) . .
C14 C13 C12 119.54(13) . .
O1 C14 C13 125.82(11) . .
O1 C14 C9 114.08(11) . .
C13 C14 C9 120.10(12) . .
O6 C15 C16 105.83(11) . .
O7 C16 C15 108.40(12) . .
O7 C17 C18 111.55(11) . .
O8 C18 C17 108.61(12) . .
O8 C19 C20 109.03(11) . .
O9 C20 C19 113.57(11) . .
O9 C20 K1 50.43(6) . .
C19 C20 K1 83.34(8) . .
O9 C21 C22 107.56(11) . .
O10 C22 C21 105.38(11) . .
O10 C23 C24 125.91(14) . .
O10 C23 C28 113.76(11) . .
C24 C23 C28 120.33(13) . .
C23 C24 C25 119.17(16) . .
C26 C25 C24 120.26(14) . .
C25 C26 C27 121.09(13) . .
C28 C27 C26 118.83(16) . .
O6 C28 C27 125.62(14) . .
O6 C28 C23 114.07(11) . .
C27 C28 C23 120.31(13) . .
C29B C29A C29B 90.4(9) 2_566 .
C29B C29A C29A 45.7(6) 2_566 2_566
C29B C29A C37 167.6(7) 2_566 .
C29B C29A C37 77.2(6) . .
C29A C29A C37 121.88(18) 2_566 .
C29B C29A C30 75.8(6) 2_566 .
C29B C29A C30 166.1(6) . .
C29A C29A C30 121.50(17) 2_566 .
C37 C29A C30 116.62(13) . .
C29A C29B C29A 89.6(9) 2_566 .
C29A C29B C29B 45.3(6) 2_566 2_566
C29A C29B C30 65.5(6) 2_566 2_566
C29A C29B C30 155.1(10) . 2_566
C29B C29B C30 110.8(11) 2_566 2_566
C29A C29B C37 153.3(10) 2_566 .
C29A C29B C37 63.7(6) . .
C29B C29B C37 108.0(11) 2_566 .
C30 C29B C37 141.1(8) 2_566 .
C29A C29B C43 113.9(8) 2_566 .
C29A C29B C43 156.5(9) . .
C29B C29B C43 159.2(12) 2_566 .
C30 C29B C43 48.4(3) 2_566 .
C37 C29B C43 92.8(5) . .
C29A C29B C38 158.6(9) 2_566 .
C29A C29B C38 111.7(8) . .
C29B C29B C38 156.0(12) 2_566 .
C30 C29B C38 93.1(5) 2_566 .
C37 C29B C38 48.0(3) . .
C29A C30 C31 102.64(13) . .
C29A C30 C43 119.23(13) . 2_566
C31 C30 C43 138.13(13) . 2_566
C31 C30 C29B 141.3(4) . 2_566
C43 C30 C29B 80.5(4) 2_566 2_566
C32 C31 C30 132.41(14) . .
C32 C31 C36 118.44(14) . .
C30 C31 C36 109.14(13) . .
C33 C32 C31 121.05(16) . .
C32 C33 C34 120.54(16) . .
C35 C34 C33 120.54(16) . .
C34 C35 C36 120.87(15) . .
C35 C36 C37 132.87(14) . .
C35 C36 C31 118.54(14) . .
C37 C36 C31 108.58(13) . .
C29A C37 C36 103.00(13) . .
C29A C37 C38 119.19(13) . .
C36 C37 C38 137.79(13) . .
C36 C37 C29B 142.1(4) . .
C38 C37 C29B 80.1(4) . .
C39 C38 C37 123.11(14) . .
C39 C38 C43 117.68(14) . .
C37 C38 C43 119.21(13) . .
C39 C38 C29B 174.9(3) . .
C37 C38 C29B 51.9(3) . .
C43 C38 C29B 67.3(3) . .
C40 C39 C38 122.52(16) . .
C39 C40 C41 119.81(17) . .
C40 C41 C42 119.66(16) . .
C41 C42 C43 122.47(15) . .
C42 C43 C30 123.14(14) . 2_566
C42 C43 C38 117.85(14) . .
C30 C43 C38 118.98(13) 2_566 .
C42 C43 C29B 173.9(3) . .
C30 C43 C29B 51.1(3) 2_566 .
C38 C43 C29B 67.9(3) . .
O3 K1 O2 62.78(4) . .
O3 K1 O8 146.81(3) . .
O2 K1 O8 150.27(3) . .
O3 K1 O7 151.63(3) . .
O2 K1 O7 88.86(3) . .
O8 K1 O7 61.54(3) . .
O3 K1 O9 88.65(4) . .
O2 K1 O9 139.41(3) . .
O8 K1 O9 61.83(4) . .
O7 K1 O9 116.04(4) . .
O3 K1 O4 61.70(3) . .
O2 K1 O4 117.67(3) . .
O8 K1 O4 89.71(3) . .
O7 K1 O4 140.80(3) . .
O9 K1 O4 62.74(3) . .
O3 K1 O5 90.43(4) . .
O2 K1 O5 99.73(4) . .
O8 K1 O5 85.95(4) . .
O7 K1 O5 93.92(3) . .
O9 K1 O5 109.23(3) . .
O4 K1 O5 55.56(3) . .
O3 K1 O1 91.47(4) . .
O2 K1 O1 56.55(3) . .
O8 K1 O1 110.70(4) . .
O7 K1 O1 70.50(4) . .
O9 K1 O1 159.25(3) . .
O4 K1 O1 99.27(3) . .
O5 K1 O1 50.02(3) . .
O3 K1 O6 109.50(3) . .
O2 K1 O6 68.69(4) . .
O8 K1 O6 90.54(3) . .
O7 K1 O6 56.01(3) . .
O9 K1 O6 98.02(3) . .
O4 K1 O6 157.70(3) . .
O5 K1 O6 146.66(3) . .
O1 K1 O6 101.48(3) . .
O3 K1 O10 84.12(4) . .
O2 K1 O10 91.30(4) . .
O8 K1 O10 90.31(4) . .
O7 K1 O10 98.10(3) . .
O9 K1 O10 55.59(3) . .
O4 K1 O10 108.79(3) . .
O5 K1 O10 163.85(3) . .
O1 K1 O10 145.02(3) . .
O6 K1 O10 48.91(3) . .
O3 K1 C3 42.46(4) . .
O2 K1 C3 22.43(3) . .
O8 K1 C3 166.50(3) . .
O7 K1 C3 109.73(3) . .
O9 K1 C3 118.90(4) . .
O4 K1 C3 102.57(3) . .
O5 K1 C3 105.55(4) . .
O1 K1 C3 73.21(4) . .
O6 K1 C3 75.97(4) . .
O10 K1 C3 80.51(4) . .
O3 K1 C20 105.25(4) . .
O2 K1 C20 162.11(3) . .
O8 K1 C20 42.30(4) . .
O7 K1 C20 102.47(4) . .
O9 K1 C20 22.70(3) . .
O4 K1 C20 60.79(4) . .
O5 K1 C20 93.34(4) . .
O1 K1 C20 140.31(3) . .
O6 K1 C20 106.12(4) . .
O10 K1 C20 73.59(4) . .
C3 K1 C20 141.00(4) . .
C14 O1 C1 117.48(10) . .
C14 O1 K1 103.87(7) . .
C1 O1 K1 107.55(7) . .
C2 O2 C3 112.58(10) . .
C2 O2 K1 124.74(7) . .
C3 O2 K1 109.85(7) . .
C4 O3 C5 111.53(11) . .
C4 O3 K1 115.58(8) . .
C5 O3 K1 118.46(8) . .
C7 O4 C6 113.68(11) . .
C7 O4 K1 121.85(8) . .
C6 O4 K1 105.84(8) . .
C9 O5 C8 118.54(10) . .
C9 O5 K1 105.24(7) . .
C8 O5 K1 113.79(8) . .
C28 O6 C15 118.22(10) . .
C28 O6 K1 103.00(8) . .
C15 O6 K1 108.70(8) . .
C17 O7 C16 112.02(11) . .
C17 O7 K1 109.62(8) . .
C16 O7 K1 124.54(8) . .
C18 O8 C19 112.00(11) . .
C18 O8 K1 116.47(8) . .
C19 O8 K1 117.35(8) . .
C20 O9 C21 113.58(11) . .
C20 O9 K1 106.87(8) . .
C21 O9 K1 123.67(8) . .
C23 O10 C22 118.77(11) . .
C23 O10 K1 103.13(8) . .
C22 O10 K1 109.49(8) . .
O11A C44A C45A 107.4(3) . .
C44A C45A C46A 100.7(3) . .
C47A C46A C45A 102.1(3) . .
O11A C47A C46A 106.8(3) . .
C47A O11A C44A 110.8(2) . .
O11B C44B C45B 96.1(17) . .
C46B C45B C44B 109.8(16) . .
C47B C46B C45B 101.1(18) . .
C46B C47B O11B 82.0(15) . .
C44B O11B C47B 105.2(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.4327(15) .
C1 C2 1.5064(19) .
C2 O2 1.4244(16) .
C3 O2 1.4311(16) .
C3 C4 1.503(2) .
C3 K1 3.5272(16) .
C4 O3 1.4240(18) .
C5 O3 1.4268(19) .
C5 C6 1.509(2) .
C6 O4 1.4259(19) .
C7 O4 1.4229(17) .
C7 C8 1.496(2) .
C8 O5 1.4215(16) .
C9 O5 1.3683(17) .
C9 C10 1.3880(18) .
C9 C14 1.4089(17) .
C10 C11 1.398(2) .
C11 C12 1.383(2) .
C12 C13 1.398(2) .
C13 C14 1.3853(19) .
C14 O1 1.3669(15) .
C15 O6 1.4332(18) .
C15 C16 1.503(2) .
C16 O7 1.4276(18) .
C17 O7 1.4247(17) .
C17 C18 1.507(2) .
C18 O8 1.4218(19) .
C19 O8 1.4228(18) .
C19 C20 1.505(2) .
C20 O9 1.4244(17) .
C20 K1 3.5326(19) .
C21 O9 1.4250(17) .
C21 C22 1.506(2) .
C22 O10 1.4253(17) .
C23 O10 1.3662(15) .
C23 C24 1.3870(19) .
C23 C28 1.404(2) .
C24 C25 1.406(2) .
C25 C26 1.373(3) .
C26 C27 1.402(2) .
C27 C28 1.3897(18) .
C28 O6 1.3645(16) .
C29A C29B 0.974(11) 2_566
C29A C29B 0.992(11) .
C29A C29A 1.385(3) 2_566
C29A C37 1.410(2) .
C29A C30 1.418(2) .
C29B C29B 1.39(2) 2_566
C29B C30 1.510(11) 2_566
C29B C37 1.534(11) .
C29B C43 1.913(11) .
C29B C38 1.921(11) .
C30 C31 1.440(2) .
C30 C43 1.450(2) 2_566
C31 C32 1.401(2) .
C31 C36 1.474(2) .
C32 C33 1.389(2) .
C33 C34 1.402(3) .
C34 C35 1.387(2) .
C35 C36 1.406(2) .
C36 C37 1.444(2) .
C37 C38 1.449(2) .
C38 C39 1.407(2) .
C38 C43 1.460(2) .
C39 C40 1.391(3) .
C40 C41 1.391(3) .
C41 C42 1.392(3) .
C42 C43 1.406(2) .
K1 O3 2.7635(12) .
K1 O2 2.7743(13) .
K1 O8 2.7982(14) .
K1 O7 2.8089(12) .
K1 O9 2.8456(14) .
K1 O4 2.8911(12) .
K1 O5 2.9689(12) .
K1 O1 3.0039(14) .
K1 O6 3.0243(11) .
K1 O10 3.0401(12) .
C44A O11A 1.426(4) .
C44A C45A 1.520(5) .
C45A C46A 1.613(6) .
C46A C47A 1.456(5) .
C47A O11A 1.421(4) .
C44B O11B 1.35(2) .
C44B C45B 1.45(2) .
C45B C46B 1.44(2) .
C46B C47B 1.40(2) .
C47B O11B 1.75(3) .
