#------------------------------------------------------------------------------
#$Date: 2019-11-25 13:02:34 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/05/4130500.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_4130500
loop_
_publ_author_name
'Tan, Gengwen'
'Li, Shuyu'
'Chen, Sheng'
'Sui, Yunxia'
'Zhao, Yue'
'Wang, Xinping'
_publ_section_title
;
 Isolable Diphosphorus-Centered Radical Anion and Diradical Dianion.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6735
_journal_page_last               6738
_journal_paper_doi               10.1021/jacs.6b04081
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C112 H180 K2 O20 P2'
_chemical_formula_weight         1986.70
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                102.9195(15)
_cell_angle_beta                 104.8459(14)
_cell_angle_gamma                96.8203(14)
_cell_formula_units_Z            1
_cell_length_a                   13.4139(7)
_cell_length_b                   13.5562(7)
_cell_length_c                   17.2567(9)
_cell_measurement_reflns_used    1428
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.60
_cell_measurement_theta_min      2.31
_cell_volume                     2904.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20386
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10119
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0576
_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)+(0.0814P)²+1.5464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                7556
_reflns_number_total             10119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04081_si_001.cif
_cod_data_source_block           1(2-)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4130500
_platon_squeeze_void_probe_radius 1.20
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
K1 K 0.5000 1.0000 0.5000 0.02077(19) Uani 1 2 d S
K2 K 1.0000 0.5000 0.0000 0.0250(2) Uani 1 2 d S
O1 O 0.28847(13) 1.02789(14) 0.47992(11) 0.0245(4) Uani 1 1 d .
O2 O 0.34562(13) 0.83268(14) 0.46022(11) 0.0227(4) Uani 1 1 d .
O3 O 0.54588(13) 0.80142(14) 0.44541(11) 0.0234(4) Uani 1 1 d .
O4 O 0.4629(2) 0.9954(2) 0.33769(15) 0.0610(7) Uani 1 1 d .
O5 O 1.06301(14) 0.66559(15) 0.13680(11) 0.0283(4) Uani 1 1 d .
O6 O 1.18210(14) 0.50532(15) 0.12613(11) 0.0266(4) Uani 1 1 d .
O7 O 1.08888(15) 0.31933(15) 0.00122(12) 0.0314(5) Uani 1 1 d .
O8 O 0.88425(18) 0.43250(18) 0.09416(16) 0.0496(6) Uani 1 1 d .
O10 O 0.2739(2) 0.1010(3) 0.9535(2) 0.0766(9) Uani 1 1 d .
P1 P 0.47942(5) 0.34016(5) 0.24361(4) 0.01941(17) Uani 1 1 d .
C1 C 0.43628(18) 0.37685(19) 0.33265(15) 0.0165(5) Uani 1 1 d .
C2 C 0.47951(18) 0.44287(18) 0.41502(15) 0.0150(5) Uani 1 1 d .
C3 C 0.58201(18) 0.49592(18) 0.46071(15) 0.0160(5) Uani 1 1 d .
H3 H 0.6372 0.4940 0.4355 0.019 Uiso 1 1 calc R
C4 C 0.60138(18) 0.55078(19) 0.54255(15) 0.0160(5) Uani 1 1 d .
C5 C 0.69665(18) 0.61624(19) 0.60025(15) 0.0180(5) Uani 1 1 d .
C6 C 0.79740(19) 0.6387(2) 0.59245(16) 0.0233(6) Uani 1 1 d .
H6 H 0.8138 0.6045 0.5442 0.028 Uiso 1 1 calc R
C7 C 0.8729(2) 0.7114(2) 0.65614(18) 0.0318(7) Uani 1 1 d .
H7 H 0.9418 0.7271 0.6515 0.038 Uiso 1 1 calc R
C8 C 0.8491(2) 0.7619(2) 0.72715(18) 0.0324(7) Uani 1 1 d .
H8 H 0.9013 0.8132 0.7694 0.039 Uiso 1 1 calc R
C9 C 0.7502(2) 0.7384(2) 0.73690(16) 0.0247(6) Uani 1 1 d .
H9 H 0.7351 0.7727 0.7858 0.030 Uiso 1 1 calc R
C10 C 0.67265(18) 0.66330(19) 0.67389(15) 0.0173(5) Uani 1 1 d .
C11 C 0.61541(19) 0.4183(2) 0.27010(15) 0.0181(5) Uani 1 1 d .
C12 C 0.70674(19) 0.3795(2) 0.30454(15) 0.0192(5) Uani 1 1 d .
C13 C 0.80508(19) 0.4450(2) 0.33263(16) 0.0215(6) Uani 1 1 d .
H13 H 0.8649 0.4190 0.3567 0.026 Uiso 1 1 calc R
C14 C 0.81949(19) 0.5454(2) 0.32707(16) 0.0226(6) Uani 1 1 d .
C15 C 0.7313(2) 0.5785(2) 0.28652(17) 0.0238(6) Uani 1 1 d .
H15 H 0.7398 0.6464 0.2800 0.029 Uiso 1 1 calc R
C16 C 0.63130(19) 0.5176(2) 0.25492(15) 0.0194(5) Uani 1 1 d .
C17 C 0.5446(2) 0.5622(2) 0.20166(17) 0.0237(6) Uani 1 1 d .
C18 C 0.4639(2) 0.5921(2) 0.24784(18) 0.0279(6) Uani 1 1 d .
H18A H 0.4988 0.6472 0.2987 0.042 Uiso 1 1 calc R
H18B H 0.4332 0.5319 0.2623 0.042 Uiso 1 1 calc R
H18C H 0.4082 0.6163 0.2119 0.042 Uiso 1 1 calc R
C19 C 0.4912(2) 0.4857(2) 0.11625(17) 0.0314(7) Uani 1 1 d .
H19A H 0.4392 0.5163 0.0828 0.047 Uiso 1 1 calc R
H19B H 0.4562 0.4223 0.1236 0.047 Uiso 1 1 calc R
H19C H 0.5442 0.4698 0.0878 0.047 Uiso 1 1 calc R
C20 C 0.5894(2) 0.6618(2) 0.1830(2) 0.0362(7) Uani 1 1 d .
H20A H 0.6452 0.6489 0.1569 0.054 Uiso 1 1 calc R
H20B H 0.6182 0.7165 0.2350 0.054 Uiso 1 1 calc R
H20C H 0.5333 0.6832 0.1452 0.054 Uiso 1 1 calc R
C21 C 0.7049(2) 0.2675(2) 0.31255(17) 0.0232(6) Uani 1 1 d .
C22 C 0.6536(2) 0.1896(2) 0.22753(18) 0.0313(7) Uani 1 1 d .
H22A H 0.6537 0.1195 0.2337 0.047 Uiso 1 1 calc R
H22B H 0.6932 0.2012 0.1889 0.047 Uiso 1 1 calc R
H22C H 0.5811 0.1983 0.2057 0.047 Uiso 1 1 calc R
C23 C 0.6489(2) 0.2475(2) 0.37597(17) 0.0266(6) Uani 1 1 d .
H23A H 0.5773 0.2609 0.3595 0.040 Uiso 1 1 calc R
H23B H 0.6873 0.2932 0.4310 0.040 Uiso 1 1 calc R
H23C H 0.6463 0.1756 0.3781 0.040 Uiso 1 1 calc R
C24 C 0.8165(2) 0.2443(2) 0.3429(2) 0.0330(7) Uani 1 1 d .
H24A H 0.8512 0.2870 0.3997 0.049 Uiso 1 1 calc R
H24B H 0.8574 0.2598 0.3061 0.049 Uiso 1 1 calc R
H24C H 0.8114 0.1714 0.3422 0.049 Uiso 1 1 calc R
C25 C 0.9276(2) 0.6174(2) 0.35884(18) 0.0272(6) Uani 1 1 d .
C26 C 1.0154(2) 0.5635(3) 0.3944(3) 0.0536(10) Uani 1 1 d .
H26A H 1.0826 0.6117 0.4140 0.080 Uiso 1 1 calc R
H26B H 1.0184 0.5042 0.3511 0.080 Uiso 1 1 calc R
H26C H 1.0015 0.5398 0.4410 0.080 Uiso 1 1 calc R
C27 C 0.9519(2) 0.6533(3) 0.28649(19) 0.0362(7) Uani 1 1 d .
H27A H 1.0224 0.6958 0.3056 0.054 Uiso 1 1 calc R
H27B H 0.9002 0.6938 0.2660 0.054 Uiso 1 1 calc R
H27C H 0.9488 0.5931 0.2416 0.054 Uiso 1 1 calc R
C28 C 0.9258(3) 0.7116(3) 0.4257(2) 0.0487(9) Uani 1 1 d .
H28A H 0.9131 0.6898 0.4733 0.073 Uiso 1 1 calc R
H28B H 0.8696 0.7465 0.4031 0.073 Uiso 1 1 calc R
H28C H 0.9934 0.7589 0.4436 0.073 Uiso 1 1 calc R
C29 C 0.6513(2) 0.7907(2) 0.48021(18) 0.0262(6) Uani 1 1 d .
H29A H 0.6639 0.7239 0.4508 0.031 Uiso 1 1 calc R
H29B H 0.6640 0.7926 0.5397 0.031 Uiso 1 1 calc R
C30 C 0.4723(2) 0.7244(2) 0.45686(17) 0.0246(6) Uani 1 1 d .
H30A H 0.4824 0.7320 0.5169 0.030 Uiso 1 1 calc R
H30B H 0.4832 0.6549 0.4317 0.030 Uiso 1 1 calc R
C31 C 0.3640(2) 0.7376(2) 0.41611(17) 0.0258(6) Uani 1 1 d .
H31A H 0.3566 0.7377 0.3576 0.031 Uiso 1 1 calc R
H31B H 0.3118 0.6797 0.4166 0.031 Uiso 1 1 calc R
C32 C 0.2403(2) 0.8458(2) 0.43367(19) 0.0291(6) Uani 1 1 d .
H32A H 0.1923 0.7857 0.4356 0.035 Uiso 1 1 calc R
H32B H 0.2229 0.8516 0.3757 0.035 Uiso 1 1 calc R
C33 C 0.2276(2) 0.9418(2) 0.49009(18) 0.0279(6) Uani 1 1 d .
H33A H 0.1528 0.9484 0.4765 0.033 Uiso 1 1 calc R
H33B H 0.2509 0.9385 0.5486 0.033 Uiso 1 1 calc R
C34 C 0.2765(2) 1.1231(2) 0.52859(18) 0.0268(6) Uani 1 1 d .
H34A H 0.2927 1.1223 0.5877 0.032 Uiso 1 1 calc R
H34B H 0.2030 1.1329 0.5098 0.032 Uiso 1 1 calc R
C35 C 0.4928(3) 0.9249(3) 0.2781(2) 0.0505(9) Uani 1 1 d .
H35A H 0.5026 0.8614 0.2960 0.061 Uiso 1 1 calc R
H35B H 0.5596 0.9557 0.2712 0.061 Uiso 1 1 calc R
C36 C 0.4073(3) 0.9007(4) 0.1985(3) 0.0684(12) Uani 1 1 d .
H36A H 0.3771 0.8261 0.1795 0.082 Uiso 1 1 calc R
H36B H 0.4340 0.9209 0.1548 0.082 Uiso 1 1 calc R
C37 C 0.3261(3) 0.9629(3) 0.2178(3) 0.0624(11) Uani 1 1 d .
H37A H 0.2967 0.9935 0.1720 0.075 Uiso 1 1 calc R
H37B H 0.2681 0.9198 0.2278 0.075 Uiso 1 1 calc R
C38 C 0.3864(3) 1.0440(3) 0.2945(2) 0.0524(9) Uani 1 1 d .
H38A H 0.4206 1.1039 0.2807 0.063 Uiso 1 1 calc R
H38B H 0.3401 1.0676 0.3284 0.063 Uiso 1 1 calc R
C39 C 1.0754(2) 0.2556(2) -0.07929(18) 0.0351(7) Uani 1 1 d .
H39A H 1.0965 0.1890 -0.0752 0.042 Uiso 1 1 calc R
H39B H 1.1199 0.2893 -0.1073 0.042 Uiso 1 1 calc R
C40 C 1.1949(2) 0.3393(2) 0.05299(19) 0.0329(7) Uani 1 1 d .
H40A H 1.2422 0.3735 0.0273 0.039 Uiso 1 1 calc R
H40B H 1.2170 0.2737 0.0594 0.039 Uiso 1 1 calc R
C41 C 1.2018(2) 0.4068(2) 0.13559(19) 0.0324(7) Uani 1 1 d .
H41A H 1.1494 0.3757 0.1588 0.039 Uiso 1 1 calc R
H41B H 1.2725 0.4143 0.1745 0.039 Uiso 1 1 calc R
C42 C 1.1790(2) 0.5701(2) 0.20266(17) 0.0297(7) Uani 1 1 d .
H42A H 1.2449 0.5759 0.2468 0.036 Uiso 1 1 calc R
H42B H 1.1197 0.5402 0.2198 0.036 Uiso 1 1 calc R
C43 C 1.1656(2) 0.6743(2) 0.19087(18) 0.0300(7) Uani 1 1 d .
H43A H 1.1744 0.7235 0.2451 0.036 Uiso 1 1 calc R
H43B H 1.2191 0.7002 0.1664 0.036 Uiso 1 1 calc R
C44 C 1.0376(2) 0.7620(2) 0.12827(19) 0.0339(7) Uani 1 1 d .
H44A H 1.0825 0.7930 0.0992 0.041 Uiso 1 1 calc R
H44B H 1.0497 0.8098 0.1837 0.041 Uiso 1 1 calc R
C45 C 0.8846(3) 0.3348(3) 0.1096(3) 0.0608(11) Uani 1 1 d .
H45A H 0.8860 0.3386 0.1678 0.073 Uiso 1 1 calc R
H45B H 0.9465 0.3072 0.0992 0.073 Uiso 1 1 calc R
C46 C 0.7854(3) 0.2686(3) 0.0506(3) 0.0705(13) Uani 1 1 d .
H46A H 0.7951 0.2381 -0.0041 0.085 Uiso 1 1 calc R
H46B H 0.7597 0.2127 0.0731 0.085 Uiso 1 1 calc R
C47 C 0.7126(3) 0.3432(4) 0.0443(4) 0.0983(19) Uani 1 1 d .
H47A H 0.6717 0.3331 -0.0143 0.118 Uiso 1 1 calc R
H47B H 0.6631 0.3338 0.0771 0.118 Uiso 1 1 calc R
C48 C 0.7773(3) 0.4448(3) 0.0770(3) 0.0569(10) Uani 1 1 d .
H48A H 0.7616 0.4856 0.0359 0.068 Uiso 1 1 calc R
H48B H 0.7634 0.4813 0.1285 0.068 Uiso 1 1 calc R
C49 C 0.3601(3) 0.1672(4) 0.9471(3) 0.0794(15) Uani 1 1 d .
H49A H 0.3453 0.2377 0.9516 0.095 Uiso 1 1 calc R
H49B H 0.3735 0.1417 0.8931 0.095 Uiso 1 1 calc R
C50 C 0.4522(3) 0.1671(3) 1.0167(3) 0.0647(11) Uani 1 1 d .
H50A H 0.4734 0.2346 1.0588 0.078 Uiso 1 1 calc R
H50B H 0.5126 0.1517 0.9961 0.078 Uiso 1 1 calc R
C51 C 0.4139(3) 0.0829(3) 1.0526(3) 0.0617(11) Uani 1 1 d .
H51A H 0.4673 0.0393 1.0640 0.074 Uiso 1 1 calc R
H51B H 0.3977 0.1125 1.1048 0.074 Uiso 1 1 calc R
C52 C 0.3186(3) 0.0231(3) 0.9877(3) 0.0582(10) Uani 1 1 d .
H52A H 0.3360 -0.0283 0.9449 0.070 Uiso 1 1 calc R
H52B H 0.2702 -0.0127 1.0116 0.070 Uiso 1 1 calc R
O9 O 0.1541(3) 0.0382(3) 0.6685(3) 0.1174(13) Uani 1 1 d U
C61 C 0.1571(5) 0.0521(5) 0.7483(4) 0.1083(18) Uani 1 1 d U
H61A H 0.1708 0.1269 0.7754 0.130 Uiso 1 1 calc R
H61B H 0.2159 0.0230 0.7767 0.130 Uiso 1 1 calc R
C62 C 0.0530(5) 0.0005(3) 0.7588(2) 0.0947(19) Uani 1 1 d U
H62A H 0.0543 -0.0712 0.7624 0.114 Uiso 1 1 calc R
H62B H 0.0366 0.0406 0.8080 0.114 Uiso 1 1 calc R
C63 C -0.0224(3) 0.0051(4) 0.6780(2) 0.0659(11) Uani 1 1 d .
H63A H -0.0816 -0.0544 0.6565 0.079 Uiso 1 1 calc R
H63B H -0.0503 0.0699 0.6844 0.079 Uiso 1 1 calc R
C64 C 0.0489(3) 0.0005(4) 0.6232(3) 0.0628(11) Uani 1 1 d .
H64A H 0.0412 -0.0718 0.5913 0.075 Uiso 1 1 calc R
H64B H 0.0273 0.0414 0.5830 0.075 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'
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'
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
O4 K1 O4 179.999(1) . 2_676
O4 K1 O2 90.44(7) . .
O4 K1 O2 89.56(7) 2_676 .
O4 K1 O2 89.56(7) . 2_676
O4 K1 O2 90.44(7) 2_676 2_676
O2 K1 O2 180.00(6) . 2_676
O4 K1 O3 97.25(7) . 2_676
O4 K1 O3 82.75(7) 2_676 2_676
O2 K1 O3 118.68(5) . 2_676
O2 K1 O3 61.32(5) 2_676 2_676
O4 K1 O3 82.74(7) . .
O4 K1 O3 97.26(7) 2_676 .
O2 K1 O3 61.32(5) . .
O2 K1 O3 118.68(5) 2_676 .
O3 K1 O3 179.999(1) 2_676 .
O4 K1 O1 93.82(7) . 2_676
O4 K1 O1 86.18(7) 2_676 2_676
O2 K1 O1 119.29(5) . 2_676
O2 K1 O1 60.71(5) 2_676 2_676
O3 K1 O1 120.68(5) 2_676 2_676
O3 K1 O1 59.32(5) . 2_676
O4 K1 O1 86.18(7) . .
O4 K1 O1 93.82(7) 2_676 .
O2 K1 O1 60.71(5) . .
O2 K1 O1 119.29(5) 2_676 .
O3 K1 O1 59.32(5) 2_676 .
O3 K1 O1 120.68(5) . .
O1 K1 O1 180.0 2_676 .
O5 K2 O5 180.0 . 2_765
O5 K2 O8 80.56(7) . .
O5 K2 O8 99.44(6) 2_765 .
O5 K2 O8 99.44(7) . 2_765
O5 K2 O8 80.56(6) 2_765 2_765
O8 K2 O8 179.999(1) . 2_765
O5 K2 O6 61.80(5) . .
O5 K2 O6 118.20(5) 2_765 .
O8 K2 O6 88.32(6) . .
O8 K2 O6 91.68(6) 2_765 .
O5 K2 O6 118.20(5) . 2_765
O5 K2 O6 61.80(5) 2_765 2_765
O8 K2 O6 91.68(7) . 2_765
O8 K2 O6 88.32(6) 2_765 2_765
O6 K2 O6 179.999(1) . 2_765
O5 K2 O7 59.51(5) . 2_765
O5 K2 O7 120.49(5) 2_765 2_765
O8 K2 O7 93.73(7) . 2_765
O8 K2 O7 86.27(7) 2_765 2_765
O6 K2 O7 119.97(5) . 2_765
O6 K2 O7 60.03(5) 2_765 2_765
O5 K2 O7 120.49(5) . .
O5 K2 O7 59.51(5) 2_765 .
O8 K2 O7 86.27(7) . .
O8 K2 O7 93.73(7) 2_765 .
O6 K2 O7 60.03(5) . .
O6 K2 O7 119.97(5) 2_765 .
O7 K2 O7 180.0 2_765 .
C33 O1 C34 112.6(2) . .
C33 O1 K1 110.46(14) . .
C34 O1 K1 115.06(14) . .
C32 O2 C31 113.3(2) . .
C32 O2 K1 117.99(15) . .
C31 O2 K1 116.75(14) . .
C29 O3 C30 111.3(2) . .
C29 O3 K1 115.37(15) . .
C30 O3 K1 110.24(14) . .
C35 O4 C38 108.0(3) . .
C35 O4 K1 125.8(2) . .
C38 O4 K1 124.1(2) . .
C44 O5 C43 113.1(2) . .
C44 O5 K2 118.98(15) . .
C43 O5 K2 115.66(15) . .
C42 O6 C41 111.0(2) . .
C42 O6 K2 109.38(14) . .
C41 O6 K2 114.89(15) . .
C39 O7 C40 112.5(2) . .
C39 O7 K2 113.49(16) . .
C40 O7 K2 113.66(16) . .
C45 O8 C48 105.3(3) . .
C45 O8 K2 121.8(2) . .
C48 O8 K2 117.9(2) . .
C49 O10 C52 105.3(3) . .
C1 P1 C11 106.13(11) . .
C2 C1 C10 105.5(2) . 2_666
C2 C1 P1 136.66(18) . .
C10 C1 P1 117.83(18) 2_666 .
C3 C2 C1 132.5(2) . .
C3 C2 C4 117.4(2) . 2_666
C1 C2 C4 110.0(2) . 2_666
C4 C3 C2 119.3(2) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 129.9(2) . .
C3 C4 C2 123.3(2) . 2_666
C5 C4 C2 106.7(2) . 2_666
C6 C5 C10 120.9(2) . .
C6 C5 C4 131.2(2) . .
C10 C5 C4 107.8(2) . .
C7 C6 C5 119.0(3) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C6 C7 C8 120.7(2) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 121.0(3) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C10 119.4(3) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C9 C10 C5 118.8(2) . .
C9 C10 C1 131.3(2) . 2_666
C5 C10 C1 109.9(2) . 2_666
C16 C11 C12 117.5(2) . .
C16 C11 P1 121.25(18) . .
C12 C11 P1 121.22(19) . .
C13 C12 C11 119.1(2) . .
C13 C12 C21 116.8(2) . .
C11 C12 C21 124.2(2) . .
C14 C13 C12 123.4(2) . .
C14 C13 H13 118.3 . .
C12 C13 H13 118.3 . .
C13 C14 C15 116.6(2) . .
C13 C14 C25 123.1(2) . .
C15 C14 C25 120.2(2) . .
C14 C15 C16 123.7(3) . .
C14 C15 H15 118.2 . .
C16 C15 H15 118.2 . .
C15 C16 C11 118.9(2) . .
C15 C16 C17 116.6(2) . .
C11 C16 C17 124.5(2) . .
C19 C17 C18 111.4(2) . .
C19 C17 C20 105.3(2) . .
C18 C17 C20 105.6(2) . .
C19 C17 C16 110.7(2) . .
C18 C17 C16 111.1(2) . .
C20 C17 C16 112.5(2) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C21 C22 110.9(2) . .
C23 C21 C24 106.1(2) . .
C22 C21 C24 105.3(2) . .
C23 C21 C12 111.2(2) . .
C22 C21 C12 110.6(2) . .
C24 C21 C12 112.5(2) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C28 C25 C26 109.2(3) . .
C28 C25 C27 108.7(3) . .
C26 C25 C27 108.0(3) . .
C28 C25 C14 109.7(2) . .
C26 C25 C14 112.0(2) . .
C27 C25 C14 109.1(2) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O3 C29 C34 108.5(2) . 2_676
O3 C29 H29A 110.0 . .
C34 C29 H29A 110.0 2_676 .
O3 C29 H29B 110.0 . .
C34 C29 H29B 110.0 2_676 .
H29A C29 H29B 108.4 . .
O3 C30 C31 108.4(2) . .
O3 C30 H30A 110.0 . .
C31 C30 H30A 110.0 . .
O3 C30 H30B 110.0 . .
C31 C30 H30B 110.0 . .
H30A C30 H30B 108.4 . .
O2 C31 C30 108.9(2) . .
O2 C31 H31A 109.9 . .
C30 C31 H31A 109.9 . .
O2 C31 H31B 109.9 . .
C30 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
O2 C32 C33 108.6(2) . .
O2 C32 H32A 110.0 . .
C33 C32 H32A 110.0 . .
O2 C32 H32B 110.0 . .
C33 C32 H32B 110.0 . .
H32A C32 H32B 108.3 . .
O1 C33 C32 109.1(2) . .
O1 C33 H33A 109.9 . .
C32 C33 H33A 109.9 . .
O1 C33 H33B 109.9 . .
C32 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
O1 C34 C29 109.5(2) . 2_676
O1 C34 H34A 109.8 . .
C29 C34 H34A 109.8 2_676 .
O1 C34 H34B 109.8 . .
C29 C34 H34B 109.8 2_676 .
H34A C34 H34B 108.2 . .
O4 C35 C36 107.2(3) . .
O4 C35 H35A 110.3 . .
C36 C35 H35A 110.3 . .
O4 C35 H35B 110.3 . .
C36 C35 H35B 110.3 . .
H35A C35 H35B 108.5 . .
C35 C36 C37 105.1(3) . .
C35 C36 H36A 110.7 . .
C37 C36 H36A 110.7 . .
C35 C36 H36B 110.7 . .
C37 C36 H36B 110.7 . .
H36A C36 H36B 108.8 . .
C38 C37 C36 103.3(3) . .
C38 C37 H37A 111.1 . .
C36 C37 H37A 111.1 . .
C38 C37 H37B 111.1 . .
C36 C37 H37B 111.1 . .
H37A C37 H37B 109.1 . .
O4 C38 C37 104.5(3) . .
O4 C38 H38A 110.8 . .
C37 C38 H38A 110.8 . .
O4 C38 H38B 110.8 . .
C37 C38 H38B 110.8 . .
H38A C38 H38B 108.9 . .
O7 C39 C44 108.7(2) . 2_765
O7 C39 H39A 110.0 . .
C44 C39 H39A 110.0 2_765 .
O7 C39 H39B 110.0 . .
C44 C39 H39B 110.0 2_765 .
H39A C39 H39B 108.3 . .
O7 C40 C41 108.8(2) . .
O7 C40 H40A 109.9 . .
C41 C40 H40A 109.9 . .
O7 C40 H40B 109.9 . .
C41 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
O6 C41 C40 108.9(2) . .
O6 C41 H41A 109.9 . .
C40 C41 H41A 109.9 . .
O6 C41 H41B 109.9 . .
C40 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
O6 C42 C43 108.8(2) . .
O6 C42 H42A 109.9 . .
C43 C42 H42A 109.9 . .
O6 C42 H42B 109.9 . .
C43 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
O5 C43 C42 108.4(2) . .
O5 C43 H43A 110.0 . .
C42 C43 H43A 110.0 . .
O5 C43 H43B 110.0 . .
C42 C43 H43B 110.0 . .
H43A C43 H43B 108.4 . .
O5 C44 C39 108.2(2) . 2_765
O5 C44 H44A 110.1 . .
C39 C44 H44A 110.1 2_765 .
O5 C44 H44B 110.1 . .
C39 C44 H44B 110.1 2_765 .
H44A C44 H44B 108.4 . .
O8 C45 C46 105.1(3) . .
O8 C45 H45A 110.7 . .
C46 C45 H45A 110.7 . .
O8 C45 H45B 110.7 . .
C46 C45 H45B 110.7 . .
H45A C45 H45B 108.8 . .
C47 C46 C45 102.4(3) . .
C47 C46 H46A 111.3 . .
C45 C46 H46A 111.3 . .
C47 C46 H46B 111.3 . .
C45 C46 H46B 111.3 . .
H46A C46 H46B 109.2 . .
C48 C47 C46 106.5(4) . .
C48 C47 H47A 110.4 . .
C46 C47 H47A 110.4 . .
C48 C47 H47B 110.4 . .
C46 C47 H47B 110.4 . .
H47A C47 H47B 108.6 . .
O8 C48 C47 107.6(3) . .
O8 C48 H48A 110.2 . .
C47 C48 H48A 110.2 . .
O8 C48 H48B 110.2 . .
C47 C48 H48B 110.2 . .
H48A C48 H48B 108.5 . .
O10 C49 C50 106.6(3) . .
O10 C49 H49A 110.4 . .
C50 C49 H49A 110.4 . .
O10 C49 H49B 110.4 . .
C50 C49 H49B 110.4 . .
H49A C49 H49B 108.6 . .
C49 C50 C51 104.0(3) . .
C49 C50 H50A 110.9 . .
C51 C50 H50A 110.9 . .
C49 C50 H50B 110.9 . .
C51 C50 H50B 110.9 . .
H50A C50 H50B 109.0 . .
C52 C51 C50 104.2(3) . .
C52 C51 H51A 110.9 . .
C50 C51 H51A 110.9 . .
C52 C51 H51B 110.9 . .
C50 C51 H51B 110.9 . .
H51A C51 H51B 108.9 . .
O10 C52 C51 102.7(3) . .
O10 C52 H52A 111.2 . .
C51 C52 H52A 111.2 . .
O10 C52 H52B 111.2 . .
C51 C52 H52B 111.2 . .
H52A C52 H52B 109.1 . .
C61 O9 C64 105.5(5) . .
O9 C61 C62 112.4(5) . .
O9 C61 H61A 109.1 . .
C62 C61 H61A 109.1 . .
O9 C61 H61B 109.1 . .
C62 C61 H61B 109.1 . .
H61A C61 H61B 107.8 . .
C63 C62 C61 99.0(4) . .
C63 C62 H62A 112.0 . .
C61 C62 H62A 112.0 . .
C63 C62 H62B 112.0 . .
C61 C62 H62B 112.0 . .
H62A C62 H62B 109.6 . .
C64 C63 C62 100.6(4) . .
C64 C63 H63A 111.6 . .
C62 C63 H63A 111.6 . .
C64 C63 H63B 111.6 . .
C62 C63 H63B 111.6 . .
H63A C63 H63B 109.4 . .
O9 C64 C63 112.5(4) . .
O9 C64 H64A 109.1 . .
C63 C64 H64A 109.1 . .
O9 C64 H64B 109.1 . .
C63 C64 H64B 109.1 . .
H64A C64 H64B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O4 2.701(2) .
K1 O4 2.701(2) 2_676
K1 O2 2.7137(17) .
K1 O2 2.7137(17) 2_676
K1 O3 2.8407(18) 2_676
K1 O3 2.8407(18) .
K1 O1 2.8501(17) 2_676
K1 O1 2.8502(17) .
K2 O5 2.7356(18) .
K2 O5 2.7356(18) 2_765
K2 O8 2.740(2) .
K2 O8 2.740(2) 2_765
K2 O6 2.8059(17) .
K2 O6 2.8060(17) 2_765
K2 O7 2.850(2) 2_765
K2 O7 2.850(2) .
O1 C33 1.413(3) .
O1 C34 1.425(3) .
O2 C32 1.414(3) .
O2 C31 1.426(3) .
O3 C29 1.427(3) .
O3 C30 1.432(3) .
O4 C35 1.412(4) .
O4 C38 1.425(4) .
O5 C44 1.419(3) .
O5 C43 1.425(3) .
O6 C42 1.427(3) .
O6 C41 1.428(3) .
O7 C39 1.416(3) .
O7 C40 1.430(3) .
O8 C45 1.409(4) .
O8 C48 1.427(4) .
O10 C49 1.419(5) .
O10 C52 1.439(5) .
P1 C1 1.768(2) .
P1 C11 1.886(3) .
C1 C2 1.429(3) .
C1 C10 1.464(3) 2_666
C2 C3 1.409(3) .
C2 C4 1.457(3) 2_666
C3 C4 1.383(3) .
C3 H3 0.9500 .
C4 C5 1.448(3) .
C4 C2 1.457(3) 2_666
C5 C6 1.397(3) .
C5 C10 1.422(4) .
C6 C7 1.383(4) .
C6 H6 0.9500 .
C7 C8 1.397(4) .
C7 H7 0.9500 .
C8 C9 1.388(4) .
C8 H8 0.9500 .
C9 C10 1.405(4) .
C9 H9 0.9500 .
C10 C1 1.464(3) 2_666
C11 C16 1.430(4) .
C11 C12 1.432(3) .
C12 C13 1.402(4) .
C12 C21 1.552(4) .
C13 C14 1.381(4) .
C13 H13 0.9500 .
C14 C15 1.390(4) .
C14 C25 1.540(4) .
C15 C16 1.393(4) .
C15 H15 0.9500 .
C16 C17 1.559(3) .
C17 C19 1.536(4) .
C17 C18 1.541(4) .
C17 C20 1.546(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C23 1.530(4) .
C21 C22 1.536(4) .
C21 C24 1.548(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C28 1.524(4) .
C25 C26 1.528(4) .
C25 C27 1.531(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C34 1.487(4) 2_676
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.494(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.497(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C29 1.487(4) 2_676
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.486(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.513(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.484(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C44 1.496(4) 2_765
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.486(4) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.497(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C39 1.496(4) 2_765
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.491(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.489(6) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.444(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.486(6) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.514(5) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.470(5) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
O9 C61 1.337(7) .
O9 C64 1.396(5) .
C61 C62 1.558(8) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.518(6) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.505(6) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 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
O4 K1 O1 C33 114.27(17) . .
O4 K1 O1 C33 -65.73(17) 2_676 .
O2 K1 O1 C33 21.62(15) . .
O2 K1 O1 C33 -158.38(15) 2_676 .
O3 K1 O1 C33 -144.96(18) 2_676 .
O3 K1 O1 C33 35.04(18) . .
O1 K1 O1 C33 -101(71) 2_676 .
O4 K1 O1 C34 -116.90(17) . .
O4 K1 O1 C34 63.10(17) 2_676 .
O2 K1 O1 C34 150.45(18) . .
O2 K1 O1 C34 -29.55(18) 2_676 .
O3 K1 O1 C34 -16.13(16) 2_676 .
O3 K1 O1 C34 163.87(16) . .
O1 K1 O1 C34 28(71) 2_676 .
O4 K1 O2 C32 -72.36(19) . .
O4 K1 O2 C32 107.64(19) 2_676 .
O2 K1 O2 C32 81(39) 2_676 .
O3 K1 O2 C32 26.16(19) 2_676 .
O3 K1 O2 C32 -153.84(19) . .
O1 K1 O2 C32 -166.99(17) 2_676 .
O1 K1 O2 C32 13.01(17) . .
O4 K1 O2 C31 67.96(17) . .
O4 K1 O2 C31 -112.04(17) 2_676 .
O2 K1 O2 C31 -139(39) 2_676 .
O3 K1 O2 C31 166.48(16) 2_676 .
O3 K1 O2 C31 -13.51(16) . .
O1 K1 O2 C31 -26.66(18) 2_676 .
O1 K1 O2 C31 153.34(18) . .
O4 K1 O3 C29 117.13(17) . .
O4 K1 O3 C29 -62.87(17) 2_676 .
O2 K1 O3 C29 -148.37(18) . .
O2 K1 O3 C29 31.63(18) 2_676 .
O3 K1 O3 C29 120(39) 2_676 .
O1 K1 O3 C29 18.29(15) 2_676 .
O1 K1 O3 C29 -161.71(15) . .
O4 K1 O3 C30 -115.83(16) . .
O4 K1 O3 C30 64.17(16) 2_676 .
O2 K1 O3 C30 -21.32(14) . .
O2 K1 O3 C30 158.68(14) 2_676 .
O3 K1 O3 C30 -113(39) 2_676 .
O1 K1 O3 C30 145.34(17) 2_676 .
O1 K1 O3 C30 -34.66(17) . .
O4 K1 O4 C35 69(54) 2_676 .
O2 K1 O4 C35 -75.3(3) . .
O2 K1 O4 C35 104.7(3) 2_676 .
O3 K1 O4 C35 165.7(3) 2_676 .
O3 K1 O4 C35 -14.3(3) . .
O1 K1 O4 C35 44.1(3) 2_676 .
O1 K1 O4 C35 -135.9(3) . .
O4 K1 O4 C38 -129(54) 2_676 .
O2 K1 O4 C38 86.6(3) . .
O2 K1 O4 C38 -93.4(3) 2_676 .
O3 K1 O4 C38 -32.4(3) 2_676 .
O3 K1 O4 C38 147.6(3) . .
O1 K1 O4 C38 -154.0(3) 2_676 .
O1 K1 O4 C38 26.0(3) . .
O5 K2 O5 C44 -174(63) 2_765 .
O8 K2 O5 C44 -115.32(19) . .
O8 K2 O5 C44 64.68(19) 2_765 .
O6 K2 O5 C44 151.5(2) . .
O6 K2 O5 C44 -28.5(2) 2_765 .
O7 K2 O5 C44 -15.27(18) 2_765 .
O7 K2 O5 C44 164.73(18) . .
O5 K2 O5 C43 46(63) 2_765 .
O8 K2 O5 C43 104.82(18) . .
O8 K2 O5 C43 -75.18(18) 2_765 .
O6 K2 O5 C43 11.64(17) . .
O6 K2 O5 C43 -168.36(17) 2_765 .
O7 K2 O5 C43 -155.13(19) 2_765 .
O7 K2 O5 C43 24.87(19) . .
O5 K2 O6 C42 23.41(16) . .
O5 K2 O6 C42 -156.59(16) 2_765 .
O8 K2 O6 C42 -56.77(17) . .
O8 K2 O6 C42 123.23(17) 2_765 .
O6 K2 O6 C42 91(22) 2_765 .
O7 K2 O6 C42 36.57(18) 2_765 .
O7 K2 O6 C42 -143.43(18) . .
O5 K2 O6 C41 148.93(19) . .
O5 K2 O6 C41 -31.07(19) 2_765 .
O8 K2 O6 C41 68.75(18) . .
O8 K2 O6 C41 -111.25(18) 2_765 .
O6 K2 O6 C41 -144(22) 2_765 .
O7 K2 O6 C41 162.09(17) 2_765 .
O7 K2 O6 C41 -17.90(17) . .
O5 K2 O7 C39 -160.65(17) . .
O5 K2 O7 C39 19.35(17) 2_765 .
O8 K2 O7 C39 122.61(19) . .
O8 K2 O7 C39 -57.39(19) 2_765 .
O6 K2 O7 C39 -147.2(2) . .
O6 K2 O7 C39 32.8(2) 2_765 .
O7 K2 O7 C39 136(20) 2_765 .
O5 K2 O7 C40 -30.38(19) . .
O5 K2 O7 C40 149.62(19) 2_765 .
O8 K2 O7 C40 -107.13(18) . .
O8 K2 O7 C40 72.87(18) 2_765 .
O6 K2 O7 C40 -16.91(17) . .
O6 K2 O7 C40 163.09(17) 2_765 .
O7 K2 O7 C40 -93(20) 2_765 .
O5 K2 O8 C45 -129.1(3) . .
O5 K2 O8 C45 50.9(3) 2_765 .
O8 K2 O8 C45 104(26) 2_765 .
O6 K2 O8 C45 -67.4(3) . .
O6 K2 O8 C45 112.6(3) 2_765 .
O7 K2 O8 C45 172.7(3) 2_765 .
O7 K2 O8 C45 -7.3(3) . .
O5 K2 O8 C48 98.1(2) . .
O5 K2 O8 C48 -81.9(2) 2_765 .
O8 K2 O8 C48 -29(26) 2_765 .
O6 K2 O8 C48 159.8(2) . .
O6 K2 O8 C48 -20.2(2) 2_765 .
O7 K2 O8 C48 39.8(2) 2_765 .
O7 K2 O8 C48 -140.2(2) . .
C11 P1 C1 C2 -3.9(3) . .
C11 P1 C1 C10 172.96(18) . 2_666
C10 C1 C2 C3 173.4(3) 2_666 .
P1 C1 C2 C3 -9.5(5) . .
C10 C1 C2 C4 -3.4(3) 2_666 2_666
P1 C1 C2 C4 173.7(2) . 2_666
C1 C2 C3 C4 -176.5(2) . .
C4 C2 C3 C4 0.1(4) 2_666 .
C2 C3 C4 C5 -175.5(2) . .
C2 C3 C4 C2 -0.1(4) . 2_666
C3 C4 C5 C6 -4.1(5) . .
C2 C4 C5 C6 179.9(3) 2_666 .
C3 C4 C5 C10 174.0(2) . .
C2 C4 C5 C10 -2.0(3) 2_666 .
C10 C5 C6 C7 -3.0(4) . .
C4 C5 C6 C7 174.9(3) . .
C5 C6 C7 C8 -0.2(4) . .
C6 C7 C8 C9 2.0(5) . .
C7 C8 C9 C10 -0.7(4) . .
C8 C9 C10 C5 -2.4(4) . .
C8 C9 C10 C1 179.8(3) . 2_666
C6 C5 C10 C9 4.3(4) . .
C4 C5 C10 C9 -174.1(2) . .
C6 C5 C10 C1 -177.4(2) . 2_666
C4 C5 C10 C1 4.2(3) . 2_666
C1 P1 C11 C16 -89.1(2) . .
C1 P1 C11 C12 92.2(2) . .
C16 C11 C12 C13 9.0(3) . .
P1 C11 C12 C13 -172.25(18) . .
C16 C11 C12 C21 -170.4(2) . .
P1 C11 C12 C21 8.3(3) . .
C11 C12 C13 C14 -1.7(4) . .
C21 C12 C13 C14 177.8(2) . .
C12 C13 C14 C15 -4.1(4) . .
C12 C13 C14 C25 179.4(2) . .
C13 C14 C15 C16 2.4(4) . .
C25 C14 C15 C16 179.0(2) . .
C14 C15 C16 C11 5.1(4) . .
C14 C15 C16 C17 -172.5(2) . .
C12 C11 C16 C15 -10.6(3) . .
P1 C11 C16 C15 170.66(19) . .
C12 C11 C16 C17 166.8(2) . .
P1 C11 C16 C17 -12.0(3) . .
C15 C16 C17 C19 125.6(3) . .
C11 C16 C17 C19 -51.9(3) . .
C15 C16 C17 C18 -110.1(3) . .
C11 C16 C17 C18 72.4(3) . .
C15 C16 C17 C20 8.0(3) . .
C11 C16 C17 C20 -169.4(2) . .
C13 C12 C21 C23 112.9(2) . .
C11 C12 C21 C23 -67.6(3) . .
C13 C12 C21 C22 -123.4(2) . .
C11 C12 C21 C22 56.1(3) . .
C13 C12 C21 C24 -5.9(3) . .
C11 C12 C21 C24 173.6(2) . .
C13 C14 C25 C28 -119.9(3) . .
C15 C14 C25 C28 63.7(3) . .
C13 C14 C25 C26 1.5(4) . .
C15 C14 C25 C26 -174.8(3) . .
C13 C14 C25 C27 121.0(3) . .
C15 C14 C25 C27 -55.3(3) . .
C30 O3 C29 C34 -176.2(2) . 2_676
K1 O3 C29 C34 -49.6(2) . 2_676
C29 O3 C30 C31 -177.8(2) . .
K1 O3 C30 C31 52.9(2) . .
C32 O2 C31 C30 -171.8(2) . .
K1 O2 C31 C30 46.1(2) . .
O3 C30 C31 O2 -67.0(3) . .
C31 O2 C32 C33 173.8(2) . .
K1 O2 C32 C33 -44.6(3) . .
C34 O1 C33 C32 177.0(2) . .
K1 O1 C33 C32 -52.8(2) . .
O2 C32 C33 O1 65.7(3) . .
C33 O1 C34 C29 175.7(2) . 2_676
K1 O1 C34 C29 47.9(2) . 2_676
C38 O4 C35 C36 -21.1(4) . .
K1 O4 C35 C36 143.2(3) . .
O4 C35 C36 C37 -0.2(5) . .
C35 C36 C37 C38 20.1(5) . .
C35 O4 C38 C37 34.2(4) . .
K1 O4 C38 C37 -130.5(3) . .
C36 C37 C38 O4 -32.8(4) . .
C40 O7 C39 C44 179.2(2) . 2_765
K2 O7 C39 C44 -49.9(3) . 2_765
C39 O7 C40 C41 179.7(2) . .
K2 O7 C40 C41 48.9(3) . .
C42 O6 C41 C40 175.0(2) . .
K2 O6 C41 C40 50.3(3) . .
O7 C40 C41 O6 -66.6(3) . .
C41 O6 C42 C43 176.2(2) . .
K2 O6 C42 C43 -56.1(2) . .
C44 O5 C43 C42 173.7(2) . .
K2 O5 C43 C42 -44.1(3) . .
O6 C42 C43 O5 68.5(3) . .
C43 O5 C44 C39 -173.0(2) . 2_765
K2 O5 C44 C39 46.2(3) . 2_765
C48 O8 C45 C46 36.9(4) . .
K2 O8 C45 C46 -100.8(3) . .
O8 C45 C46 C47 -32.4(5) . .
C45 C46 C47 C48 16.0(6) . .
C45 O8 C48 C47 -26.7(5) . .
K2 O8 C48 C47 113.0(4) . .
C46 C47 C48 O8 5.7(6) . .
C52 O10 C49 C50 -31.9(5) . .
O10 C49 C50 C51 9.0(5) . .
C49 C50 C51 C52 16.4(5) . .
C49 O10 C52 C51 42.2(4) . .
C50 C51 C52 O10 -35.4(4) . .
C64 O9 C61 C62 12.5(6) . .
O9 C61 C62 C63 -27.9(6) . .
C61 C62 C63 C64 28.9(5) . .
C61 O9 C64 C63 8.9(6) . .
C62 C63 C64 O9 -26.0(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 116 38 ' '
