#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:14:15 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/62/7236249.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_7236249
loop_
_publ_author_name
'Sha, Jing-Quan'
'Zhong, Xiao-Hua'
'Wu, Lian-He'
'Liu, Guo-Dong'
'Sheng, Ning'
_publ_section_title
;
 Nontoxic and renewable metal--organic framework based on α-cyclodextrin
 with efficient drug delivery
;
_journal_issue                   86
_journal_name_full               'RSC Advances'
_journal_page_first              82977
_journal_paper_doi               10.1039/C6RA16549D
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C72 H26 K3 O60, 7(H2 O)'
_chemical_formula_sum            'C72 H40 K3 O67'
_chemical_formula_weight         2094.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-08 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.69
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.813
_cell_length_b                   33.186
_cell_length_c                   13.971
_cell_measurement_reflns_used    15214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      3.363
_cell_volume                     5618.028
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.822
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15214
_diffrn_reflns_point_group_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.600
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.363
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.220
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             2130
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 2737 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.81(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         19801
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2170
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_full    0.370
_reflns_Friedel_fraction_max     0.370
_reflns_number_gt                10460
_reflns_number_total             19801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra16549d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5618.027
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7236249
_shelx_shelxl_version_number     2014/7
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O55 O -0.3643(4) -0.66267(17) -0.1173(5) 0.0281(13) Uani 1 1 d . .
O57 O -0.2896(4) -0.55656(18) -0.0994(5) 0.0383(15) Uani 1 1 d . .
O49 O -1.0583(4) -0.44372(18) -0.8595(5) 0.0348(14) Uani 1 1 d . .
H49 H -0.9908 -0.4432 -0.8308 0.052 Uiso 1 1 calc R U
O45 O -1.1765(4) -0.34042(18) -0.4879(5) 0.0309(13) Uani 1 1 d . .
O30 O -0.3013(4) -0.44346(16) -0.2055(5) 0.0287(12) Uani 1 1 d . .
H30 H -0.3065 -0.4365 -0.1519 0.043 Uiso 1 1 calc R U
O72 O -1.2396(4) -0.56190(18) -0.7174(5) 0.0355(14) Uani 1 1 d . .
H72 H -1.2068 -0.5619 -0.6505 0.053 Uiso 1 1 calc R U
O62 O -0.4996(4) -0.56122(17) -0.6052(5) 0.0319(13) Uani 1 1 d . .
H62 H -0.5665 -0.5645 -0.6338 0.048 Uiso 1 1 calc R U
O71 O -1.1984(4) -0.66976(17) -0.7386(5) 0.0288(13) Uani 1 1 d . .
O46 O -1.1977(4) -0.44708(18) -0.5594(5) 0.0319(13) Uani 1 1 d . .
O54 O -0.3911(5) -0.70821(19) 0.0386(6) 0.0469(17) Uani 1 1 d . .
H54 H -0.3303 -0.7057 0.0426 0.070 Uiso 1 1 calc R U
O75 O -1.0809(4) -0.55271(19) -0.2731(5) 0.0357(14) Uani 1 1 d . .
O23 O -0.8316(4) -0.44425(17) -0.8044(5) 0.0320(13) Uani 1 1 d . .
O73 O -1.1217(4) -0.63148(17) -0.5801(4) 0.0253(12) Uani 1 1 d . .
O47 O -1.1031(4) -0.37434(18) -0.5842(5) 0.0302(14) Uani 1 1 d . .
O70 O -1.1677(5) -0.7051(2) -0.9169(6) 0.0417(16) Uani 1 1 d . .
H70 H -1.2310 -0.7007 -0.9289 0.063 Uiso 1 1 calc R U
O42 O -0.9486(4) -0.37812(17) -0.2298(5) 0.0280(13) Uani 1 1 d . .
H42 H -0.9443 -0.4018 -0.2445 0.042 Uiso 1 1 calc R U
O48 O -1.1791(4) -0.44136(17) -0.7408(5) 0.0333(14) Uani 1 1 d . .
H48 H -1.1747 -0.4457 -0.6810 0.050 Uiso 1 1 calc R U
O77 O -1.0724(4) -0.66159(18) -0.3079(5) 0.0357(15) Uani 1 1 d . .
O79 O -0.6021(4) -0.55282(17) 0.0434(5) 0.0358(14) Uani 1 1 d . .
H79 H -0.5591 -0.5562 0.0192 0.054 Uiso 1 1 calc R U
O34 O -0.4562(4) -0.33664(16) 0.0312(5) 0.0281(13) Uani 1 1 d . .
O26 O -0.5652(4) -0.38746(18) -0.5463(5) 0.0312(14) Uani 1 1 d . .
O50 O -1.0727(4) -0.33592(16) -0.8116(5) 0.0282(13) Uani 1 1 d . .
O60 O -0.4517(4) -0.66530(16) -0.5107(5) 0.0287(13) Uani 1 1 d . .
O52 O -0.6779(4) -0.65923(16) 0.0000(5) 0.0273(13) Uani 1 1 d . .
O28 O -0.3566(4) -0.33850(16) -0.2954(5) 0.0290(12) Uani 1 1 d . .
O64 O -0.7029(4) -0.56489(18) -0.7604(5) 0.0330(14) Uani 1 1 d . .
O63 O -0.6170(4) -0.63144(18) -0.6078(5) 0.0290(13) Uani 1 1 d . .
O58 O -0.4203(4) -0.61648(18) -0.2611(5) 0.0297(13) Uani 1 1 d . .
O56 O -0.4221(4) -0.55728(17) 0.0034(5) 0.0350(14) Uani 1 1 d . .
O59 O -0.2854(5) -0.7026(2) -0.3187(6) 0.0462(18) Uani 1 1 d . .
H59 H -0.2816 -0.7028 -0.3755 0.069 Uiso 1 1 calc R U
O69 O -1.1096(5) -0.56140(18) -0.8204(6) 0.0396(16) Uani 1 1 d . .
H69 H -1.0554 -0.5621 -0.8297 0.059 Uiso 1 1 calc R U
O66 O -0.8733(4) -0.67210(17) -0.8280(5) 0.0304(13) Uani 1 1 d . .
O22 O -0.9189(4) -0.37751(17) -0.7412(4) 0.0239(12) Uani 1 1 d . .
O29 O -0.4119(5) -0.45013(17) -0.4368(5) 0.0349(14) Uani 1 1 d . .
H29 H -0.4524 -0.4486 -0.5029 0.052 Uiso 1 1 calc R U
O53 O -0.5847(4) -0.62204(18) -0.0701(5) 0.0306(13) Uani 1 1 d . .
O74 O -1.1840(5) -0.55977(18) -0.5028(5) 0.0373(14) Uani 1 1 d . .
O43 O -1.0768(5) -0.44950(19) -0.3276(6) 0.0437(16) Uani 1 1 d . .
O41 O -0.9359(4) -0.44812(18) -0.1051(6) 0.0383(15) Uani 1 1 d . .
H41 H -0.8957 -0.4661 -0.1063 0.057 Uiso 1 1 calc R U
O32 O -0.3458(5) -0.44185(18) -0.0413(5) 0.0356(15) Uani 1 1 d . .
O67 O -0.9351(4) -0.56383(18) -0.8764(6) 0.0399(15) Uani 1 1 d . .
O44 O -1.1643(5) -0.3021(2) -0.3027(6) 0.0527(19) Uani 1 1 d . .
H44 H -1.2237 -0.3043 -0.3585 0.079 Uiso 1 1 calc R U
O78 O -0.8344(4) -0.54773(18) -0.0777(5) 0.0383(15) Uani 1 1 d . .
H78 H -0.8950 -0.5467 -0.1326 0.057 Uiso 1 1 calc R U
O40 O -0.7020(4) -0.44841(18) 0.0048(5) 0.0361(14) Uani 1 1 d . .
H40 H -0.6503 -0.4538 -0.0063 0.054 Uiso 1 1 calc R U
O25 O -0.6000(4) -0.44768(18) -0.7072(5) 0.0369(14) Uani 1 1 d . .
O24 O -0.6463(4) -0.34026(17) -0.6846(5) 0.0314(13) Uani 1 1 d . .
O35 O -0.4676(4) -0.44519(18) 0.0764(5) 0.0332(13) Uani 1 1 d . .
O31 O -0.4202(4) -0.37514(18) -0.1959(4) 0.0258(13) Uani 1 1 d . .
H31 H -0.4770 -0.3883 -0.2288 0.039 Uiso 1 1 calc R U
O61 O -0.3709(5) -0.55286(18) -0.3737(5) 0.0364(14) Uani 1 1 d . .
H61 H -0.3696 -0.5485 -0.3153 0.055 Uiso 1 1 calc R U
O39 O -0.8693(4) -0.34040(16) -0.0727(5) 0.0286(13) Uani 1 1 d . .
O68 O -0.9637(4) -0.62983(17) -0.7643(5) 0.0275(13) Uani 1 1 d . .
O76 O -0.9286(4) -0.61505(16) -0.2304(4) 0.0233(12) Uani 1 1 d . .
O37 O -0.6072(4) -0.38027(17) -0.0394(5) 0.0302(13) Uani 1 1 d . .
O51 O -0.8927(5) -0.6920(2) -0.0388(6) 0.0419(16) Uani 1 1 d . .
H51 H -0.8454 -0.6879 0.0245 0.063 Uiso 1 1 calc R U
O38 O -0.6580(5) -0.3046(2) 0.1022(6) 0.0459(17) Uani 1 1 d . .
H38 H -0.7070 -0.3095 0.1178 0.069 Uiso 1 1 calc R U
O21 O -0.8174(6) -0.2910(2) -0.8262(6) 0.0471(18) Uani 1 1 d . .
H21 H -0.8435 -0.2683 -0.8455 0.071 Uiso 1 1 calc R U
O27 O -0.3756(5) -0.2982(2) -0.4802(6) 0.0440(16) Uani 1 1 d . .
H27 H -0.3153 -0.2991 -0.4250 0.066 Uiso 1 1 calc R U
O65 O -0.6984(5) -0.7177(2) -0.8094(6) 0.0472(17) Uani 1 1 d . .
H65 H -0.7594 -0.7189 -0.8636 0.071 Uiso 1 1 calc R U
O33 O -0.3001(5) -0.2898(2) -0.0026(6) 0.0479(17) Uani 1 1 d . .
H33 H -0.2952 -0.2910 0.0582 0.072 Uiso 1 1 calc R U
O80 O -1.2393(6) -0.2937(2) -0.7767(7) 0.059(2) Uani 1 1 d . .
H80 H -1.2513 -0.2969 -0.8396 0.089 Uiso 1 1 calc R U
C100 C -0.4465(6) -0.5927(2) -0.5334(7) 0.0241(18) Uani 1 1 d . .
O81 O -1.2202(6) -0.7142(2) -0.4805(7) 0.056(2) Uani 1 1 d . .
H81 H -1.2276 -0.7112 -0.4261 0.085 Uiso 1 1 calc R U
C94 C -0.3304(6) -0.5926(2) -0.0771(7) 0.0269(18) Uani 1 1 d . .
C95 C -0.3385(5) -0.6261(2) -0.1535(7) 0.0285(18) Uani 1 1 d . .
C106 C -0.8718(6) -0.6002(2) -0.8542(7) 0.0238(16) Uani 1 1 d . .
C120 C -0.8443(5) -0.6192(2) -0.1174(7) 0.0238(17) Uani 1 1 d . .
C117 C -1.1112(6) -0.5904(2) -0.4382(8) 0.032(2) Uani 1 1 d . .
C122 C -0.6695(5) -0.5870(2) 0.0214(7) 0.0243(17) Uani 1 1 d . .
C93 C -0.4390(6) -0.5869(2) -0.0771(7) 0.0259(18) Uani 1 1 d . .
C65 C -0.7676(6) -0.4142(3) -0.7264(7) 0.0279(18) Uani 1 1 d . .
C116 C -1.1403(5) -0.6317(2) -0.4859(6) 0.0225(16) Uani 1 1 d . .
C84 C -0.7622(6) -0.4154(2) -0.0619(8) 0.031(2) Uani 1 1 d . .
C55 C -1.1877(6) -0.3742(3) -0.5544(7) 0.0267(17) Uani 1 1 d . .
C68 C -0.4634(7) -0.3024(3) -0.4500(9) 0.041(2) Uani 1 1 d . .
C77 C -0.4260(5) -0.4111(2) -0.0528(7) 0.0243(17) Uani 1 1 d . .
C108 C -1.0971(7) -0.7086(3) -0.8027(9) 0.037(2) Uani 1 1 d . .
C78 C -0.4273(6) -0.4076(2) 0.0552(7) 0.0244(17) Uani 1 1 d . .
C54 C -1.1856(6) -0.4144(3) -0.5012(7) 0.0288(18) Uani 1 1 d . .
C99 C -0.4412(5) -0.5879(2) -0.4264(7) 0.0220(17) Uani 1 1 d . .
C53 C -1.0764(6) -0.4149(3) -0.3894(7) 0.0261(17) Uani 1 1 d . .
C71 C -0.4285(5) -0.4168(2) -0.3860(7) 0.0210(16) Uani 1 1 d . .
C59 C -1.0995(6) -0.4115(2) -0.7297(7) 0.0255(18) Uani 1 1 d . .
C85 C -0.9309(5) -0.3754(2) -0.1231(6) 0.0229(16) Uani 1 1 d . .
C113 C -1.2128(5) -0.6347(3) -0.6897(7) 0.0300(19) Uani 1 1 d . .
C67 C -0.5890(6) -0.3774(3) -0.6508(7) 0.0267(18) Uani 1 1 d . .
C72 C -0.3225(5) -0.4107(2) -0.2746(7) 0.0252(17) Uani 1 1 d . .
C64 C -0.8242(5) -0.3734(2) -0.7579(7) 0.0261(18) Uani 1 1 d . .
C105 C -0.7664(5) -0.5955(2) -0.7481(6) 0.0223(16) Uani 1 1 d . .
C57 C -1.0721(6) -0.3347(2) -0.7084(7) 0.0263(17) Uani 1 1 d . .
C56 C -1.1326(6) -0.3713(2) -0.6961(6) 0.0226(17) Uani 1 1 d . .
C89 C -1.0606(6) -0.3772(2) -0.3242(7) 0.0247(17) Uani 1 1 d . .
C70 C -0.4562(6) -0.3796(2) -0.4563(7) 0.0275(18) Uani 1 1 d . .
C90 C -0.4766(7) -0.7036(3) -0.0745(8) 0.035(2) Uani 1 1 d . .
C87 C -1.0775(8) -0.3011(3) -0.3303(9) 0.039(2) Uani 1 1 d . .
C118 C -1.1100(6) -0.5905(3) -0.3289(7) 0.0282(18) Uani 1 1 d . .
C69 C -0.4584(5) -0.3408(2) -0.3948(7) 0.0213(16) Uani 1 1 d . .
C124 C -0.7789(6) -0.6590(2) -0.1069(7) 0.0237(16) Uani 1 1 d . .
C101 C -0.5048(6) -0.6335(2) -0.5838(7) 0.0257(18) Uani 1 1 d . .
C91 C -0.4683(5) -0.6629(2) -0.1145(7) 0.0242(17) Uani 1 1 d . .
C98 C -0.3979(8) -0.7019(3) -0.3437(9) 0.049(3) Uani 1 1 d . .
C96 C -0.3995(5) -0.6239(2) -0.3509(7) 0.0255(17) Uani 1 1 d . .
C73 C -0.3333(6) -0.3719(2) -0.2229(6) 0.0227(16) Uani 1 1 d . .
C82 C -0.6976(5) -0.3773(2) -0.0172(7) 0.0248(17) Uani 1 1 d . .
C92 C -0.4728(5) -0.6271(2) -0.0485(6) 0.0222(16) Uani 1 1 d . .
C104 C -0.7003(5) -0.6346(2) -0.7157(6) 0.0176(14) Uani 1 1 d . U
C121 C -0.7725(6) -0.5823(2) -0.0853(7) 0.0232(17) Uani 1 1 d . .
C76 C -0.3933(5) -0.3717(2) -0.0843(7) 0.0241(18) Uani 1 1 d . .
C112 C -1.2172(6) -0.5980(3) -0.7561(7) 0.0271(18) Uani 1 1 d . .
C111 C -1.1048(6) -0.5942(2) -0.7515(7) 0.0240(17) Uani 1 1 d . .
C86 C -0.8722(6) -0.4125(3) -0.0595(7) 0.0288(18) Uani 1 1 d . .
C80 C -0.7044(7) -0.3005(3) -0.0118(9) 0.040(2) Uani 1 1 d . .
C97 C -0.4556(6) -0.6638(3) -0.4105(7) 0.0275(18) Uani 1 1 d . .
C88 C -1.0742(6) -0.3380(2) -0.3859(7) 0.0260(18) Uani 1 1 d . .
C81 C -0.7652(6) -0.3394(2) -0.0734(8) 0.0290(19) Uani 1 1 d . .
C103 C -0.7721(6) -0.6724(2) -0.7248(7) 0.0280(18) Uani 1 1 d . .
C66 C -0.6582(6) -0.4111(3) -0.7282(8) 0.035(2) Uani 1 1 d . .
C102 C -0.7111(8) -0.7112(3) -0.7142(9) 0.043(2) Uani 1 1 d . .
C119 C -1.0382(6) -0.6242(3) -0.2569(8) 0.034(2) Uani 1 1 d . .
C62 C -0.8002(8) -0.2986(3) -0.7187(10) 0.047(3) Uani 1 1 d . .
C107 C -0.9364(5) -0.6365(2) -0.8499(7) 0.0249(17) Uani 1 1 d . .
C109 C -1.0944(6) -0.6713(3) -0.7413(7) 0.0280(18) Uani 1 1 d . .
C61 C -1.0258(5) -0.3713(2) -0.8279(7) 0.0288(19) Uani 1 1 d . .
C60 C -1.0970(6) -0.4074(3) -0.8335(8) 0.034(2) Uani 1 1 d . .
C74 C -0.4141(6) -0.2949(2) -0.0847(7) 0.0274(17) Uani 1 1 d . .
C115 C -1.0724(7) -0.6646(3) -0.4106(8) 0.038(2) Uani 1 1 d . .
C75 C -0.4593(7) -0.3359(2) -0.0729(8) 0.032(2) Uani 1 1 d . .
C125 C -0.8406(7) -0.6956(2) -0.1075(8) 0.038(2) Uani 1 1 d . .
C123 C -0.6114(6) -0.6249(2) 0.0141(7) 0.0221(16) Uani 1 1 d . .
C110 C -1.0782(5) -0.6332(2) -0.7916(6) 0.0205(16) Uani 1 1 d . .
C63 C -0.7538(6) -0.3397(2) -0.6860(7) 0.0287(18) Uani 1 1 d . .
C79 C -0.4999(6) -0.3724(3) 0.0479(6) 0.0260(17) Uani 1 1 d . .
C58 C -1.1233(8) -0.2951(3) -0.7046(10) 0.048(3) Uani 1 1 d . .
C114 C -1.1089(10) -0.7071(3) -0.4533(12) 0.062(3) Uani 1 1 d . .
K1 K -0.25972(14) -0.50082(6) 0.10638(17) 0.0401(5) Uani 1 1 d . .
K3 K -1.25367(15) -0.49969(6) -0.4272(2) 0.0442(5) Uani 1 1 d . .
K2 K -0.76802(17) -0.50246(6) -0.89649(18) 0.0412(5) Uani 1 1 d . .
O1W O -0.4427(5) -0.54437(19) -0.7492(5) 0.0348(14) Uani 1 1 d . .
O2W O -0.4271(5) -0.50707(17) -0.2507(6) 0.0391(15) Uani 1 1 d . .
O3W O -0.5836(5) -0.5001(2) -0.5541(7) 0.0509(18) Uani 1 1 d . .
O4W O -1.0843(5) -0.5463(2) -1.0780(6) 0.0474(17) Uani 1 1 d . .
O5W O -0.1260(5) -0.7071(2) -0.0997(6) 0.0512(18) Uani 1 1 d . .
O6W O -1.3990(5) -0.46155(19) -0.7095(5) 0.0372(14) Uani 1 1 d . .
O7W O -0.1054(4) -0.4585(2) -0.0651(5) 0.0399(15) Uani 1 1 d . .
H1O1 H -0.4315 -0.5699 -0.7404 0.048 Uiso 1 1 d R U
H2O1 H -0.4401 -0.5382 -0.8071 0.048 Uiso 1 1 d R U
H1O2 H -0.4561 -0.5178 -0.2145 0.048 Uiso 1 1 d R U
H2O2 H -0.4720 -0.4884 -0.2897 0.048 Uiso 1 1 d R U
H1O3 H -0.5940 -0.4867 -0.6114 0.048 Uiso 1 1 d R U
H2O3 H -0.6150 -0.4866 -0.5248 0.048 Uiso 1 1 d R U
H1O4 H -1.0847 -0.5500 -1.1387 0.048 Uiso 1 1 d R U
H2O4 H -1.0971 -0.5695 -1.0585 0.048 Uiso 1 1 d R U
H1O5 H -0.1735 -0.7026 -0.1669 0.048 Uiso 1 1 d R U
H2O5 H -0.1609 -0.7041 -0.0633 0.048 Uiso 1 1 d R U
H1O6 H -1.3338 -0.4544 -0.6637 0.048 Uiso 1 1 d R U
H2O6 H -1.4424 -0.4516 -0.6883 0.048 Uiso 1 1 d R U
H1O7 H -0.0901 -0.4354 -0.0806 0.048 Uiso 1 1 d R U
H2O7 H -0.0490 -0.4667 -0.0079 0.048 Uiso 1 1 d R U
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'
Cl Cl 0.1484 0.1585 '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
C95 O55 C91 115.6(5) . .
C94 O57 K1 100.4(4) . .
C60 O49 K1 97.6(4) . 1_454
C60 O49 H49 109.5 . .
K1 O49 H49 141.9 1_454 .
C55 O45 C88 115.9(6) . .
C72 O30 H30 109.5 . .
C112 O72 K1 101.8(5) . 1_454
C112 O72 H72 109.5 . .
K1 O72 H72 134.2 1_454 .
C100 O62 H62 109.5 . .
C113 O71 C109 114.3(5) . .
C54 O46 K3 95.5(4) . .
C90 O54 H54 109.5 . .
C118 O75 K3 102.2(4) . .
C65 O23 K2 129.9(4) . .
C113 O73 C116 121.0(5) . .
C55 O47 C56 118.9(5) . .
C108 O70 H70 109.5 . .
C85 O42 C89 121.7(5) . .
C85 O42 H42 109.5 . .
C89 O42 H42 88.1 . .
C59 O48 K1 126.1(4) . 1_454
C59 O48 H48 109.5 . .
K1 O48 H48 118.3 1_454 .
C119 O77 C115 114.1(6) . .
C122 O79 K2 89.8(4) . 1_556
C122 O79 H79 109.5 . .
K2 O79 H79 156.3 1_556 .
C79 O34 C75 112.2(6) . .
C67 O26 C70 119.8(5) . .
C61 O50 C57 113.8(6) . .
C101 O60 C97 115.7(6) . .
C123 O52 C124 111.8(6) . .
C69 O28 C73 115.4(5) . .
C105 O64 K2 129.4(4) . .
C104 O63 C101 119.4(6) . .
C95 O58 C96 119.8(6) . .
C93 O56 K1 131.9(4) . .
C98 O59 H59 109.5 . .
C111 O69 K1 126.7(4) . 1_454
C111 O69 H69 109.5 . .
K1 O69 H69 123.5 1_454 .
C107 O66 C103 114.9(6) . .
C61 O22 C64 120.4(6) . .
C71 O29 K3 142.3(5) . 1_655
C71 O29 H29 109.5 . .
K3 O29 H29 101.2 1_655 .
C123 O53 C92 120.6(6) . .
C117 O74 K3 124.9(5) . .
C53 O43 K3 116.2(5) . .
C86 O41 K2 92.2(5) . 1_556
C86 O41 H41 109.5 . .
K2 O41 H41 54.4 1_556 .
C77 O32 K1 129.0(4) . .
C106 O67 K2 99.5(4) . .
C87 O44 H44 109.5 . .
C121 O78 K2 123.8(5) . 1_556
C121 O78 H78 109.5 . .
K2 O78 H78 126.1 1_556 .
C84 O40 K2 128.2(4) . 1_556
C84 O40 H40 109.5 . .
K2 O40 H40 119.6 1_556 .
C66 O25 K2 101.9(5) . .
C67 O24 C63 114.3(6) . .
C78 O35 K1 96.4(4) . .
C76 O31 C73 118.3(5) . .
C76 O31 H31 109.5 . .
C73 O31 H31 126.4 . .
C99 O61 K3 135.4(5) . 1_655
C99 O61 H61 109.5 . .
K3 O61 H61 115.1 1_655 .
C85 O39 C81 112.4(5) . .
C107 O68 C110 117.5(5) . .
C119 O76 C120 117.8(6) . .
C79 O37 C82 117.5(6) . .
C125 O51 H51 109.5 . .
C80 O38 H38 109.5 . .
C62 O21 H21 109.5 . .
C68 O27 H27 109.5 . .
C102 O65 H65 109.5 . .
C74 O33 H33 109.5 . .
C58 O80 H80 109.5 . .
O62 C100 C99 113.9(6) . .
O62 C100 C101 110.3(6) . .
C99 C100 C101 108.4(6) . .
C114 O81 H81 109.5 . .
O57 C94 C95 111.6(6) . .
O57 C94 C93 113.1(6) . .
C95 C94 C93 110.8(6) . .
O58 C95 O55 111.1(6) . .
O58 C95 C94 109.7(6) . .
O55 C95 C94 108.8(6) . .
O67 C106 C105 109.0(6) . .
O67 C106 C107 111.6(6) . .
C105 C106 C107 110.6(6) . .
O76 C120 C121 108.6(6) . .
O76 C120 C124 107.9(6) . .
C121 C120 C124 112.9(5) . .
O74 C117 C116 114.8(7) . .
O74 C117 C118 107.8(6) . .
C116 C117 C118 108.5(7) . .
O79 C122 C121 110.4(6) . .
O79 C122 C123 111.6(5) . .
C121 C122 C123 107.3(6) . .
O56 C93 C94 107.4(6) . .
O56 C93 C92 110.5(6) . .
C94 C93 C92 108.6(6) . .
O23 C65 C64 111.0(6) . .
O23 C65 C66 106.9(6) . .
C64 C65 C66 108.1(6) . .
O73 C116 C115 108.5(6) . .
O73 C116 C117 105.7(6) . .
C115 C116 C117 114.4(7) . .
O40 C84 C82 109.5(7) . .
O40 C84 C86 107.9(6) . .
C82 C84 C86 109.6(7) . .
O47 C55 O45 110.5(6) . .
O47 C55 C54 108.5(6) . .
O45 C55 C54 113.7(6) . .
O27 C68 C69 113.3(7) . .
O32 C77 C76 108.6(6) . .
O32 C77 C78 108.3(6) . .
C76 C77 C78 111.7(6) . .
O70 C108 C109 113.0(7) . .
O35 C78 C79 111.8(6) . .
O35 C78 C77 109.0(6) . .
C79 C78 C77 108.3(6) . .
O46 C54 C55 116.9(7) . .
O46 C54 C53 112.5(7) . .
C55 C54 C53 106.3(6) . .
O46 C54 K3 61.1(4) . .
C55 C54 K3 164.5(5) . .
C53 C54 K3 87.7(5) . .
O61 C99 C100 107.1(6) . .
O61 C99 C96 109.7(6) . .
C100 C99 C96 116.2(6) . .
O43 C53 C89 110.0(7) . .
O43 C53 C54 109.2(6) . .
C89 C53 C54 112.7(7) . .
O29 C71 C70 111.7(7) . .
O29 C71 C72 107.8(5) . .
C70 C71 C72 111.6(6) . .
O48 C59 C60 109.6(7) . .
O48 C59 C56 107.7(5) . .
C60 C59 C56 111.6(7) . .
O42 C85 O39 110.0(6) . .
O42 C85 C86 110.2(6) . .
O39 C85 C86 110.7(6) . .
O71 C113 O73 108.7(6) . .
O71 C113 C112 109.8(7) . .
O73 C113 C112 110.3(6) . .
O26 C67 O24 112.1(7) . .
O26 C67 C66 108.9(7) . .
O24 C67 C66 109.9(6) . .
O30 C72 C73 111.7(6) . .
O30 C72 C71 112.2(6) . .
C73 C72 C71 109.0(6) . .
O22 C64 C63 108.0(6) . .
O22 C64 C65 104.4(6) . .
C63 C64 C65 113.0(6) . .
O64 C105 C106 108.6(6) . .
O64 C105 C104 109.3(5) . .
C106 C105 C104 111.2(6) . .
O50 C57 C58 106.4(7) . .
O50 C57 C56 110.5(6) . .
C58 C57 C56 113.5(7) . .
O47 C56 C57 107.3(6) . .
O47 C56 C59 107.6(6) . .
C57 C56 C59 113.1(6) . .
O42 C89 C53 108.0(6) . .
O42 C89 C88 108.4(6) . .
C53 C89 C88 115.3(7) . .
O26 C70 C71 104.5(6) . .
O26 C70 C69 110.0(6) . .
C71 C70 C69 112.5(7) . .
O54 C90 C91 109.5(7) . .
O44 C87 C88 111.7(7) . .
O75 C118 C119 111.3(7) . .
O75 C118 C117 114.3(7) . .
C119 C118 C117 111.0(6) . .
O75 C118 K3 54.3(4) . .
C119 C118 K3 164.4(6) . .
C117 C118 K3 82.7(4) . .
O28 C69 C68 103.8(6) . .
O28 C69 C70 108.1(6) . .
C68 C69 C70 115.7(7) . .
O52 C124 C125 105.2(6) . .
O52 C124 C120 108.8(6) . .
C125 C124 C120 112.7(6) . .
O60 C101 O63 109.7(6) . .
O60 C101 C100 110.3(6) . .
O63 C101 C100 109.5(6) . .
O55 C91 C90 105.7(6) . .
O55 C91 C92 109.9(5) . .
C90 C91 C92 116.6(7) . .
O59 C98 C97 110.3(8) . .
O58 C96 C99 107.8(6) . .
O58 C96 C97 110.8(6) . .
C99 C96 C97 112.0(6) . .
O31 C73 O28 108.4(6) . .
O31 C73 C72 110.4(6) . .
O28 C73 C72 111.1(6) . .
O37 C82 C84 105.1(6) . .
O37 C82 C81 108.9(6) . .
C84 C82 C81 112.5(6) . .
O53 C92 C91 108.4(5) . .
O53 C92 C93 106.1(6) . .
C91 C92 C93 114.6(6) . .
O63 C104 C105 108.9(6) . .
O63 C104 C103 108.0(6) . .
C105 C104 C103 113.0(5) . .
O78 C121 C122 108.6(6) . .
O78 C121 C120 109.5(5) . .
C122 C121 C120 113.0(7) . .
O31 C76 C77 107.0(6) . .
O31 C76 C75 108.4(6) . .
C77 C76 C75 111.0(6) . .
O72 C112 C113 113.6(7) . .
O72 C112 C111 108.5(6) . .
C113 C112 C111 107.5(6) . .
O69 C111 C110 109.9(6) . .
O69 C111 C112 108.4(6) . .
C110 C111 C112 109.4(6) . .
O41 C86 C85 111.8(6) . .
O41 C86 C84 110.0(7) . .
C85 C86 C84 107.2(6) . .
O38 C80 C81 112.2(8) . .
O60 C97 C98 108.3(7) . .
O60 C97 C96 108.0(6) . .
C98 C97 C96 113.2(7) . .
O45 C88 C87 107.7(7) . .
O45 C88 C89 107.9(6) . .
C87 C88 C89 116.2(7) . .
O39 C81 C82 109.9(6) . .
O39 C81 C80 106.9(6) . .
C82 C81 C80 111.2(7) . .
O66 C103 C102 109.3(7) . .
O66 C103 C104 110.3(6) . .
C102 C103 C104 112.0(6) . .
O25 C66 C65 114.2(7) . .
O25 C66 C67 112.5(6) . .
C65 C66 C67 108.9(7) . .
O65 C102 C103 110.4(8) . .
O77 C119 O76 112.5(6) . .
O77 C119 C118 111.4(7) . .
O76 C119 C118 107.2(6) . .
O21 C62 C63 108.4(8) . .
O66 C107 O68 109.3(7) . .
O66 C107 C106 111.0(5) . .
O68 C107 C106 107.9(6) . .
O71 C109 C108 106.8(6) . .
O71 C109 C110 110.5(6) . .
C108 C109 C110 113.2(7) . .
O22 C61 O50 110.8(6) . .
O22 C61 C60 108.2(7) . .
O50 C61 C60 109.1(6) . .
O49 C60 C59 111.1(7) . .
O49 C60 C61 111.3(6) . .
C59 C60 C61 109.9(8) . .
O33 C74 C75 111.2(7) . .
O77 C115 C116 110.5(7) . .
O77 C115 C114 107.3(8) . .
C116 C115 C114 115.1(8) . .
O34 C75 C74 108.0(7) . .
O34 C75 C76 110.9(6) . .
C74 C75 C76 112.2(6) . .
O51 C125 C124 113.3(7) . .
O53 C123 O52 110.8(6) . .
O53 C123 C122 111.1(6) . .
O52 C123 C122 110.3(5) . .
O68 C110 C109 109.3(6) . .
O68 C110 C111 105.2(5) . .
C109 C110 C111 115.1(6) . .
O24 C63 C62 107.5(6) . .
O24 C63 C64 108.8(6) . .
C62 C63 C64 115.6(7) . .
O34 C79 O37 111.6(6) . .
O34 C79 C78 110.0(5) . .
O37 C79 C78 107.5(7) . .
O80 C58 C57 113.1(8) . .
O81 C114 C115 111.9(8) . .
O32 K1 O69 144.14(18) . 1_656
O32 K1 O48 86.4(2) . 1_656
O69 K1 O48 106.9(2) 1_656 1_656
O32 K1 O56 98.4(2) . .
O69 K1 O56 88.6(2) 1_656 .
O48 K1 O56 146.16(18) 1_656 .
O32 K1 O72 158.41(16) . 1_656
O69 K1 O72 56.90(16) 1_656 1_656
O48 K1 O72 90.22(18) 1_656 1_656
O56 K1 O72 73.06(19) . 1_656
O32 K1 O49 73.43(18) . 1_656
O69 K1 O49 86.02(17) 1_656 1_656
O48 K1 O49 57.06(15) 1_656 1_656
O56 K1 O49 156.18(19) . 1_656
O72 K1 O49 121.88(17) 1_656 1_656
O32 K1 O35 56.60(15) . .
O69 K1 O35 158.94(18) 1_656 .
O48 K1 O35 72.19(16) 1_656 .
O56 K1 O35 82.62(16) . .
O72 K1 O35 102.12(15) 1_656 .
O49 K1 O35 109.35(15) 1_656 .
O32 K1 O57 85.06(18) . .
O69 K1 O57 70.36(19) 1_656 .
O48 K1 O57 158.47(16) 1_656 .
O56 K1 O57 54.98(15) . .
O72 K1 O57 104.69(17) 1_656 .
O49 K1 O57 101.50(15) 1_656 .
O35 K1 O57 118.29(16) . .
O74 K3 O29 152.3(2) . 1_455
O74 K3 O43 104.8(2) . .
O29 K3 O43 99.2(2) 1_455 .
O74 K3 O61 90.0(2) . 1_455
O29 K3 O61 80.45(19) 1_455 1_455
O43 K3 O61 139.4(2) . 1_455
O74 K3 O46 86.56(19) . .
O29 K3 O46 93.37(19) 1_455 .
O43 K3 O46 60.6(2) . .
O61 K3 O46 159.5(2) 1_455 .
O74 K3 O75 60.94(19) . .
O29 K3 O75 139.8(2) 1_455 .
O43 K3 O75 77.07(18) . .
O61 K3 O75 77.89(17) 1_455 .
O46 K3 O75 117.36(16) . .
O74 K3 C54 108.0(2) . .
O29 K3 C54 78.85(19) 1_455 .
O43 K3 C54 46.8(2) . .
O61 K3 C54 159.27(19) 1_455 .
O46 K3 C54 23.40(18) . .
O75 K3 C54 119.59(18) . .
O74 K3 C118 42.47(19) . .
O29 K3 C118 147.1(2) 1_455 .
O43 K3 C118 97.21(19) . .
O61 K3 C118 68.64(18) 1_455 .
O46 K3 C118 119.52(17) . .
O75 K3 C118 23.48(18) . .
C54 K3 C118 131.84(18) . .
O64 K2 O40 143.98(18) . 1_554
O64 K2 O23 107.1(2) . .
O40 K2 O23 92.0(2) 1_554 .
O64 K2 O78 94.8(2) . 1_554
O40 K2 O78 86.3(2) 1_554 1_554
O23 K2 O78 143.74(18) . 1_554
O64 K2 O25 89.39(18) . .
O40 K2 O25 75.43(19) 1_554 .
O23 K2 O25 57.23(15) . .
O78 K2 O25 153.74(17) 1_554 .
O64 K2 O67 56.65(15) . .
O40 K2 O67 155.97(19) 1_554 .
O23 K2 O67 90.02(17) . .
O78 K2 O67 78.02(19) 1_554 .
O25 K2 O67 124.81(18) . .
O64 K2 O79 75.30(17) . 1_554
O40 K2 O79 75.81(17) 1_554 1_554
O23 K2 O79 157.45(17) . 1_554
O78 K2 O79 55.69(15) 1_554 1_554
O25 K2 O79 100.84(15) . 1_554
O67 K2 O79 108.87(16) . 1_554
O64 K2 O41 157.06(17) . 1_554
O40 K2 O41 55.98(15) 1_554 1_554
O23 K2 O41 77.01(18) . 1_554
O78 K2 O41 72.15(17) 1_554 1_554
O25 K2 O41 110.79(17) . 1_554
O67 K2 O41 101.40(15) . 1_554
O79 K2 O41 109.87(16) 1_554 1_554
O64 K2 C122 64.15(19) . 1_554
O40 K2 C122 94.86(19) 1_554 1_554
O23 K2 C122 171.1(2) . 1_554
O78 K2 C122 42.71(16) 1_554 1_554
O25 K2 C122 119.32(16) . 1_554
O67 K2 C122 85.97(16) . 1_554
O79 K2 C122 23.35(15) 1_554 1_554
O41 K2 C122 111.55(18) 1_554 1_554
H1O1 O1W H2O1 106.7 . .
H1O2 O2W H2O2 105.9 . .
H1O3 O3W H2O3 106.0 . .
H1O4 O4W H2O4 106.2 . .
H1O5 O5W H2O5 105.9 . .
H1O6 O6W H2O6 107.4 . .
H1O7 O7W H2O7 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O55 C95 1.425(10) .
O55 C91 1.456(8) .
O57 C94 1.419(9) .
O57 K1 3.273(7) .
O49 C60 1.433(10) .
O49 K1 3.207(6) 1_454
O49 H49 0.8200 .
O45 C55 1.417(11) .
O45 C88 1.450(9) .
O30 C72 1.388(10) .
O30 H30 0.8200 .
O72 C112 1.409(10) .
O72 K1 3.097(7) 1_454
O72 H72 0.8200 .
O62 C100 1.389(10) .
O62 H62 0.8200 .
O71 C113 1.411(10) .
O71 C109 1.456(8) .
O46 C54 1.317(10) .
O46 K3 2.903(6) .
O54 C90 1.457(12) .
O54 H54 0.8200 .
O75 C118 1.429(10) .
O75 K3 2.914(7) .
O23 C65 1.427(10) .
O23 K2 2.692(6) .
O73 C113 1.446(10) .
O73 C116 1.457(9) .
O47 C55 1.415(8) .
O47 C56 1.418(10) .
O70 C108 1.421(13) .
O70 H70 0.8200 .
O42 C85 1.393(10) .
O42 C89 1.474(9) .
O42 H42 0.8200 .
O48 C59 1.434(9) .
O48 K1 2.722(6) 1_454
O48 H48 0.8200 .
O77 C119 1.396(11) .
O77 C115 1.439(12) .
O79 C122 1.403(9) .
O79 K2 3.256(6) 1_556
O79 H79 0.8200 .
O34 C79 1.400(10) .
O34 C75 1.434(11) .
O26 C67 1.374(10) .
O26 C70 1.449(9) .
O50 C61 1.411(9) .
O50 C57 1.438(11) .
O60 C101 1.406(10) .
O60 C97 1.427(10) .
O52 C123 1.416(9) .
O52 C124 1.475(9) .
O28 C69 1.427(9) .
O28 C73 1.429(10) .
O64 C105 1.405(9) .
O64 K2 2.660(6) .
O63 C104 1.394(9) .
O63 C101 1.421(8) .
O58 C95 1.416(10) .
O58 C96 1.437(10) .
O56 C93 1.427(10) .
O56 K1 2.741(6) .
O59 C98 1.420(12) .
O59 H59 0.8200 .
O69 C111 1.433(10) .
O69 K1 2.711(6) 1_454
O69 H69 0.8200 .
O66 C107 1.413(10) .
O66 C103 1.448(10) .
O22 C61 1.405(9) .
O22 C64 1.443(7) .
O29 C71 1.392(9) .
O29 K3 2.687(6) 1_655
O29 H29 0.8200 .
O53 C123 1.394(10) .
O53 C92 1.436(8) .
O74 C117 1.410(10) .
O74 K3 2.645(6) .
O43 C53 1.437(10) .
O43 K3 2.723(6) .
O41 C86 1.428(9) .
O41 K2 3.261(7) 1_556
O41 H41 0.8200 .
O32 C77 1.457(9) .
O32 K1 2.673(6) .
O67 C106 1.435(9) .
O67 K2 3.190(6) .
O44 C87 1.425(11) .
O44 H44 0.8200 .
O78 C121 1.466(8) .
O78 K2 2.698(6) 1_556
O78 H78 0.8200 .
O40 C84 1.419(10) .
O40 K2 2.676(6) 1_556
O40 H40 0.8200 .
O25 C66 1.407(10) .
O25 K2 3.129(7) .
O24 C67 1.418(10) .
O24 C63 1.476(8) .
O35 C78 1.452(9) .
O35 K1 3.267(6) .
O31 C76 1.423(10) .
O31 C73 1.424(9) .
O31 H31 0.8200 .
O61 C99 1.467(9) .
O61 K3 2.731(6) 1_655
O61 H61 0.8200 .
O39 C85 1.412(9) .
O39 C81 1.443(9) .
O68 C107 1.433(9) .
O68 C110 1.443(7) .
O76 C119 1.409(8) .
O76 C120 1.449(10) .
O37 C79 1.420(9) .
O37 C82 1.427(8) .
O51 C125 1.456(12) .
O51 H51 0.8200 .
O38 C80 1.409(13) .
O38 H38 0.8200 .
O21 C62 1.426(14) .
O21 H21 0.8200 .
O27 C68 1.469(11) .
O27 H27 0.8200 .
O65 C102 1.439(13) .
O65 H65 0.8200 .
O33 C74 1.446(10) .
O33 H33 0.8200 .
O80 C58 1.426(13) .
O80 H80 0.8200 .
C100 C99 1.469(12) .
C100 C101 1.558(10) .
O81 C114 1.416(14) .
O81 H81 0.8200 .
C94 C95 1.506(12) .
C94 C93 1.512(9) .
C106 C105 1.507(10) .
C106 C107 1.515(10) .
C120 C121 1.501(10) .
C120 C124 1.568(10) .
C117 C116 1.493(11) .
C117 C118 1.519(13) .
C122 C121 1.494(10) .
C122 C123 1.524(10) .
C93 C92 1.526(11) .
C65 C64 1.520(11) .
C65 C66 1.526(8) .
C116 C115 1.492(13) .
C84 C82 1.499(12) .
C84 C86 1.539(10) .
C55 C54 1.520(11) .
C68 C69 1.475(12) .
C77 C76 1.517(10) .
C77 C78 1.522(12) .
C108 C109 1.497(12) .
C78 C79 1.512(11) .
C54 C53 1.566(11) .
C54 K3 3.301(8) .
C99 C96 1.511(11) .
C53 C89 1.502(11) .
C71 C70 1.509(11) .
C71 C72 1.555(10) .
C59 C60 1.473(12) .
C59 C56 1.553(10) .
C85 C86 1.507(12) .
C113 C112 1.514(12) .
C67 C66 1.530(12) .
C72 C73 1.520(11) .
C64 C63 1.506(12) .
C105 C104 1.523(9) .
C57 C58 1.506(12) .
C57 C56 1.529(11) .
C89 C88 1.521(11) .
C70 C69 1.555(11) .
C90 C91 1.487(11) .
C87 C88 1.464(12) .
C118 C119 1.511(12) .
C118 K3 3.506(8) .
C124 C125 1.483(11) .
C91 C92 1.524(10) .
C98 C97 1.547(14) .
C96 C97 1.559(12) .
C82 C81 1.540(10) .
C104 C103 1.567(10) .
C76 C75 1.554(11) .
C112 C111 1.529(9) .
C111 C110 1.525(10) .
C80 C81 1.553(12) .
C103 C102 1.507(12) .
C62 C63 1.482(12) .
C109 C110 1.512(11) .
C61 C60 1.528(11) .
C74 C75 1.535(11) .
C115 C114 1.520(14) .
K1 O69 2.711(6) 1_656
K1 O48 2.722(6) 1_656
K1 O72 3.097(7) 1_656
K1 O49 3.207(6) 1_656
K3 O29 2.687(6) 1_455
K3 O61 2.730(6) 1_455
K2 O40 2.676(6) 1_554
K2 O78 2.698(6) 1_554
K2 O79 3.255(6) 1_554
K2 O41 3.261(7) 1_554
K2 C122 3.540(8) 1_554
O1W H1O1 0.8588 .
O1W H2O1 0.8517 .
O2W H1O2 0.8600 .
O2W H2O2 0.8596 .
O3W H1O3 0.8659 .
O3W H2O3 0.8530 .
O4W H1O4 0.8552 .
O4W H2O4 0.8619 .
O5W H1O5 0.8614 .
O5W H2O5 0.8581 .
O6W H1O6 0.8501 .
O6W H2O6 0.8526 .
O7W H1O7 0.8523 .
O7W H2O7 0.8499 .
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 -0.003 0.500 1314 139 ' '
2 0.072 0.209 0.051 61 3 ' '
3 -0.072 0.709 0.949 61 3 ' '
