#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:07:16 +0200 (Wed, 09 Dec 2015) $
#$Revision: 170994 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/92/1529290.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_1529290
loop_
_publ_author_name
'Yamamura, Masaki'
'Hongo, Daigo'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Twofold fused concave hosts containing two phosphorus atoms: modules for
 the sandwich-type encapsulation of fullerenes in variable cavities
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              6373
_journal_paper_doi               10.1039/C5SC02224J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C156 H100 Cl12 O12 P4'
_chemical_formula_weight         2715.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.466(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.827(5)
_cell_length_b                   22.684(4)
_cell_length_c                   22.259(4)
_cell_measurement_reflns_used    21314
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.41
_cell_volume                     12863(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXD-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_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  0.0205
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36501
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.510
_diffrn_reflns_theta_min         2.855
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         15982
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.403
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.1035
_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)+(0.0500P)²+50.0455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10453
_reflns_number_total             15982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc02224j2.cif
_cod_data_source_block           tbup2c60_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1529286--1529292.cif.'
_cod_database_code               1529290
_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   0.946
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C2 C 0.0278(9) 0.1218(4) 0.2713(7) 0.276(15) Uani 1 1 d D . . A 1
C3 C 0.0098(8) 0.1380(4) 0.3286(5) 0.210(7) Uani 1 1 d D U . A 1
C4 C 0.0496(4) 0.1735(3) 0.3672(3) 0.110(3) Uani 1 1 d D U . A 1
C5 C 0.0970(4) 0.1937(6) 0.3526(4) 0.195(3) Uani 1 1 d D . . A 1
C6 C 0.1123(4) 0.1828(7) 0.3010(4) 0.195(3) Uani 1 1 d D . . A 1
C7 C 0.1172(3) 0.2855(6) 0.3571(4) 0.195(3) Uani 1 1 d D U . A 1
C8 C 0.0910(4) 0.2536(6) 0.3838(4) 0.195(3) Uani 1 1 d D . . A 1
C9 C 0.0451(4) 0.2675(7) 0.4080(4) 0.195(3) Uani 1 1 d D . . A 1
C10 C 0.0227(4) 0.3161(6) 0.4021(3) 0.169(6) Uani 1 1 d D . . A 1
C11 C 0.0502(4) 0.3671(4) 0.3686(3) 0.113(3) Uani 1 1 d D . . A 1
C12 C 0.0942(4) 0.3481(6) 0.3489(5) 0.227(8) Uani 1 1 d D U . A 1
P1 P 0.06853(4) 0.19552(5) 0.57942(4) 0.0378(2) Uani 1 1 d . . . . .
P2 P 0.21903(4) 0.09313(5) 0.40729(5) 0.0426(3) Uani 1 1 d . . . . .
O1 O 0.15328(10) 0.26453(12) 0.52229(12) 0.0407(6) Uani 1 1 d . . . . .
O2 O 0.05917(11) 0.07993(12) 0.51360(11) 0.0396(6) Uani 1 1 d . . . . .
O3 O 0.12576(12) 0.03421(12) 0.44555(12) 0.0447(7) Uani 1 1 d . . . . .
C13 C 0.00833(15) 0.16417(17) 0.54180(15) 0.0348(8) Uani 1 1 d . . . . .
O4 O 0.08222(12) 0.17697(14) 0.64382(11) 0.0511(8) Uani 1 1 d . . . . .
C14 C 0.01157(16) 0.10858(17) 0.51621(15) 0.0371(8) Uani 1 1 d . . . . .
O5 O 0.21409(10) 0.22253(13) 0.45139(12) 0.0426(6) Uani 1 1 d . . . . .
C15 C -0.04173(15) 0.18943(19) 0.54041(15) 0.0385(8) Uani 1 1 d . . . . .
H15 H -0.0442 0.2279 0.5566 0.046 Uiso 1 1 calc R U . . .
O6 O 0.26370(13) 0.05679(16) 0.43827(14) 0.0601(9) Uani 1 1 d . . . . .
C16 C 0.10198(15) 0.11305(16) 0.50507(15) 0.0344(8) Uani 1 1 d . . . . .
C17 C -0.08735(16) 0.1601(2) 0.51621(17) 0.0441(9) Uani 1 1 d . . . . .
C18 C 0.17167(18) 0.05013(17) 0.35903(17) 0.0434(9) Uani 1 1 d . . . . .
C19 C 0.13592(15) 0.08989(17) 0.46891(15) 0.0362(8) Uani 1 1 d . . . . .
C20 C 0.11026(15) 0.16993(17) 0.52878(15) 0.0346(8) Uani 1 1 d . . . . .
C21 C 0.11545(16) 0.29656(19) 0.54549(17) 0.0437(9) Uani 1 1 d . . . . .
C22 C 0.23613(14) 0.2125(2) 0.39948(17) 0.0412(9) Uani 1 1 d . . . . .
C23 C 0.1730(2) 0.03721(18) 0.29705(18) 0.0512(11) Uani 1 1 d . . . . .
H23 H 0.1996 0.0546 0.2779 0.061 Uiso 1 1 calc R U . . .
C24 C 0.27949(16) 0.2582(2) 0.32438(19) 0.0488(10) Uani 1 1 d . . . . .
H24 H 0.2927 0.2928 0.3082 0.059 Uiso 1 1 calc R U . . .
C25 C 0.17678(14) 0.12412(17) 0.45450(15) 0.0353(8) Uani 1 1 d . . . . .
C26 C 0.07335(16) 0.27289(18) 0.56895(17) 0.0423(9) Uani 1 1 d . . . . .
C27 C 0.28457(17) 0.2040(2) 0.29609(19) 0.0511(11) Uani 1 1 d . . . . .
C28 C 0.18105(14) 0.18311(18) 0.47138(15) 0.0361(8) Uani 1 1 d . . . . .
C29 C 0.14783(14) 0.20567(17) 0.50961(15) 0.0337(8) Uani 1 1 d . . . . .
C30 C 0.1319(2) 0.02392(17) 0.38530(17) 0.0477(11) Uani 1 1 d . . . . .
C31 C 0.23953(15) 0.15754(19) 0.37244(17) 0.0413(9) Uani 1 1 d . . . . .
C32 C 0.25574(15) 0.2625(2) 0.37540(19) 0.0460(10) Uani 1 1 d . . . . .
H32 H 0.2528 0.2998 0.3940 0.055 Uiso 1 1 calc R U . . .
C33 C -0.08194(18) 0.1033(2) 0.49292(19) 0.0502(11) Uani 1 1 d . . . . .
H33 H -0.1127 0.0815 0.4773 0.060 Uiso 1 1 calc R U . . .
C34 C 0.26474(17) 0.1551(2) 0.3212(2) 0.0507(11) Uani 1 1 d . . . . .
H34 H 0.2683 0.1178 0.3030 0.061 Uiso 1 1 calc R U . . .
C35 C -0.14201(17) 0.1864(3) 0.5160(2) 0.0571(12) Uani 1 1 d . . . . .
C36 C 0.3105(2) 0.1998(3) 0.2392(2) 0.0619(13) Uani 1 1 d . . . . .
C37 C 0.1234(2) 0.3571(2) 0.5454(2) 0.0595(13) Uani 1 1 d . . . . .
H37 H 0.1527 0.3734 0.5305 0.071 Uiso 1 1 calc R U . . .
C38 C 0.1368(2) -0.00011(18) 0.2635(2) 0.0604(14) Uani 1 1 d . . . . .
C39 C -0.03353(18) 0.0780(2) 0.49205(18) 0.0472(10) Uani 1 1 d . . . . .
H39 H -0.0311 0.0399 0.4750 0.057 Uiso 1 1 calc R U . . .
C40 C 0.0384(2) 0.3116(2) 0.5913(2) 0.0560(12) Uani 1 1 d . . . . .
H40 H 0.0100 0.2955 0.6082 0.067 Uiso 1 1 calc R U . . .
C41 C -0.1393(2) 0.2511(3) 0.5374(3) 0.0720(15) Uani 1 1 d . . . . .
H41 H -0.1208 0.2532 0.5795 0.108 Uiso 1 1 calc R U . . .
H41A H -0.1750 0.2666 0.5354 0.108 Uiso 1 1 calc R U . . .
H41B H -0.1205 0.2745 0.5110 0.108 Uiso 1 1 calc R U . . .
C42 C 0.1383(3) -0.0150(2) 0.1963(2) 0.0722(17) Uani 1 1 d . . . . .
C43 C 0.0836(3) -0.0183(3) 0.1592(2) 0.090(2) Uani 1 1 d . . . . .
H43 H 0.0861 -0.0244 0.1162 0.136 Uiso 1 1 calc R U . . .
H43A H 0.0649 0.0186 0.1637 0.136 Uiso 1 1 calc R U . . .
H43B H 0.0644 -0.0513 0.1737 0.136 Uiso 1 1 calc R U . . .
C44 C 0.1708(4) 0.0313(2) 0.1676(2) 0.105(3) Uani 1 1 d . . . . .
H44 H 0.2076 0.0291 0.1872 0.158 Uiso 1 1 calc R U . . .
H44A H 0.1571 0.0708 0.1734 0.158 Uiso 1 1 calc R U . . .
H44B H 0.1683 0.0233 0.1239 0.158 Uiso 1 1 calc R U . . .
C45 C 0.0436(3) 0.3716(2) 0.5896(3) 0.0753(17) Uani 1 1 d . . . . .
C46 C 0.0961(2) -0.01475(19) 0.3531(2) 0.0622(14) Uani 1 1 d . . . . .
H46 H 0.0700 -0.0329 0.3722 0.075 Uiso 1 1 calc R U . . .
C47 C -0.17414(18) 0.1838(3) 0.4514(2) 0.0705(16) Uani 1 1 d . . . . .
H47 H -0.1572 0.2083 0.4240 0.106 Uiso 1 1 calc R U . . .
H47A H -0.2097 0.1985 0.4522 0.106 Uiso 1 1 calc R U . . .
H47B H -0.1760 0.1429 0.4369 0.106 Uiso 1 1 calc R U . . .
C48 C 0.0991(3) -0.0264(2) 0.2929(2) 0.0744(18) Uani 1 1 d . . . . .
H48 H 0.0747 -0.0532 0.2709 0.089 Uiso 1 1 calc R U . . .
C49 C 0.1664(3) -0.0750(2) 0.1952(2) 0.0697(16) Uani 1 1 d . . . . .
H49 H 0.2019 -0.0721 0.2186 0.105 Uiso 1 1 calc R U . . .
H49A H 0.1684 -0.0857 0.1530 0.105 Uiso 1 1 calc R U . . .
H49B H 0.1467 -0.1053 0.2132 0.105 Uiso 1 1 calc R U . . .
C50 C 0.0873(3) 0.3932(2) 0.5676(3) 0.0787(17) Uani 1 1 d . . . . .
H50 H 0.0928 0.4346 0.5678 0.094 Uiso 1 1 calc R U . . .
C51 C -0.1702(2) 0.1499(3) 0.5593(2) 0.0772(18) Uani 1 1 d . . . . .
H51 H -0.1734 0.1089 0.5452 0.116 Uiso 1 1 calc R U . . .
H51A H -0.2052 0.1663 0.5596 0.116 Uiso 1 1 calc R U . . .
H51B H -0.1499 0.1512 0.6005 0.116 Uiso 1 1 calc R U . . .
C52 C 0.3598(4) 0.1604(5) 0.2576(5) 0.075(4) Uani 0.563(12) 1 d . . P B 1
H52 H 0.3796 0.1583 0.2237 0.113 Uiso 0.563(12) 1 calc R U P B 1
H52A H 0.3488 0.1207 0.2675 0.113 Uiso 0.563(12) 1 calc R U P B 1
H52B H 0.3820 0.1774 0.2933 0.113 Uiso 0.563(12) 1 calc R U P B 1
C53 C 0.0313(5) 0.4347(3) 0.6778(4) 0.155(5) Uani 1 1 d . . . . .
H53 H 0.0397 0.4008 0.7050 0.232 Uiso 1 1 calc R U . . .
H53A H 0.0073 0.4611 0.6947 0.232 Uiso 1 1 calc R U . . .
H53B H 0.0637 0.4560 0.6741 0.232 Uiso 1 1 calc R U . . .
C54 C -0.0449(4) 0.3813(4) 0.6229(7) 0.189(6) Uani 1 1 d . . . . .
H54 H -0.0618 0.3653 0.5837 0.283 Uiso 1 1 calc R U . . .
H54A H -0.0688 0.4091 0.6382 0.283 Uiso 1 1 calc R U . . .
H54B H -0.0364 0.3491 0.6522 0.283 Uiso 1 1 calc R U . . .
C55 C 0.0051(4) 0.4132(3) 0.6148(4) 0.109(3) Uani 1 1 d . . . . .
C56 C -0.0051(4) 0.4670(3) 0.5727(4) 0.119(3) Uani 1 1 d . . . . .
H56 H 0.0281 0.4874 0.5711 0.179 Uiso 1 1 calc R U . . .
H56A H -0.0294 0.4940 0.5885 0.179 Uiso 1 1 calc R U . . .
H56B H -0.0207 0.4541 0.5317 0.179 Uiso 1 1 calc R U . . .
C57 C 0.3361(4) 0.2634(5) 0.2258(4) 0.067(3) Uani 0.563(12) 1 d . . P B 1
H57 H 0.3597 0.2766 0.2624 0.101 Uiso 0.563(12) 1 calc R U P B 1
H57A H 0.3081 0.2924 0.2149 0.101 Uiso 0.563(12) 1 calc R U P B 1
H57B H 0.3560 0.2593 0.1921 0.101 Uiso 0.563(12) 1 calc R U P B 1
C58 C 0.2730(5) 0.1834(9) 0.1893(5) 0.094(6) Uani 0.563(12) 1 d . . P B 1
H58 H 0.2897 0.1805 0.1529 0.141 Uiso 0.563(12) 1 calc R U P B 1
H58A H 0.2451 0.2131 0.1827 0.141 Uiso 0.563(12) 1 calc R U P B 1
H58B H 0.2580 0.1451 0.1974 0.141 Uiso 0.563(12) 1 calc R U P B 1
C59 C 0.0181(5) 0.2150(5) 0.3984(3) 0.137(4) Uani 1 1 d D . . A 1
C60 C -0.0318(5) 0.3255(5) 0.3865(3) 0.117(3) Uani 1 1 d D U . A 1
C61 C -0.0627(3) 0.2711(7) 0.3785(3) 0.127(4) Uani 1 1 d D . . A 1
C62 C -0.0331(7) 0.3802(6) 0.3454(7) 0.221(8) Uani 1 1 d D U . A 1
C63 C 0.1364(4) 0.2693(6) 0.3020(4) 0.195(3) Uani 1 1 d D . . A 1
C65 C -0.1130(4) 0.3232(9) 0.2973(6) 0.224(11) Uani 1 1 d D . . A 1
C66 C -0.0343(4) 0.2128(5) 0.3849(3) 0.115(3) Uani 1 1 d D . . A 1
C67 C 0.0127(8) 0.4036(4) 0.3274(6) 0.251(13) Uani 1 1 d D . . A 1
Cl1 Cl 0.17798(9) 0.48718(8) 0.18752(11) 0.1194(9) Uani 1 1 d . . . . .
Cl2 Cl 0.24246(13) 0.45244(17) 0.95093(14) 0.0694(10) Uani 0.563(6) 1 d . . P C
1
Cl3 Cl 0.22916(9) 0.38604(10) 0.14849(12) 0.1235(8) Uani 1 1 d . . . . .
Cl4 Cl 0.14055(9) 0.43716(10) 0.07037(12) 0.1201(8) Uani 1 1 d . . . . .
Cl5 Cl 0.2422(2) 0.5695(2) 0.90588(19) 0.0858(12) Uani 0.563(6) 1 d . . P C 1
Cl6 Cl 0.15093(14) 0.49899(16) 0.8783(2) 0.112(2) Uani 0.563(6) 1 d . . P C 1
C68 C 0.2017(2) 0.5130(2) 0.9355(2) 0.0647(14) Uani 1 1 d . . . . .
H68 H 0.1889 0.5271 0.9729 0.06(3) Uiso 0.563(6) 1 calc R . P C 1
H68A H 0.2188 0.5234 0.9778 0.12(6) Uiso 0.437(6) 1 calc R . P C 2
C69 C 0.1957(3) 0.4509(3) 0.1245(3) 0.088(2) Uani 1 1 d . . . . .
H69 H 0.2199 0.4771 0.1059 0.106 Uiso 1 1 calc R U . . .
C70 C -0.1050(3) 0.2699(9) 0.3299(5) 0.195(8) Uani 1 1 d D . . A 1
C71 C -0.1089(5) 0.2060(11) 0.2948(4) 0.246(12) Uani 1 1 d . . . A 1
C72 C -0.0699(8) 0.1831(8) 0.3336(6) 0.37(2) Uani 1 1 d D . . A 1
C73 C -0.0528(8) 0.1433(6) 0.2955(10) 0.371(17) Uani 1 1 d D . . A 1
Cl7 Cl 0.1287(2) 0.5123(3) 0.9335(3) 0.144(3) Uani 0.437(6) 1 d . . P C 2
Cl8 Cl 0.2124(5) 0.4372(3) 0.9244(6) 0.168(4) Uani 0.437(6) 1 d . . P C 2
C74 C 0.3002(8) 0.1342(8) 0.2048(7) 0.086(6) Uani 0.437(12) 1 d . . P B 2
H74 H 0.3160 0.1340 0.1676 0.130 Uiso 0.437(12) 1 calc R U P B 2
H74A H 0.2624 0.1271 0.1942 0.130 Uiso 0.437(12) 1 calc R U P B 2
H74B H 0.3162 0.1032 0.2323 0.130 Uiso 0.437(12) 1 calc R U P B 2
C75 C 0.2752(7) 0.2399(10) 0.1875(7) 0.093(6) Uani 0.437(12) 1 d . . P B 2
H75 H 0.2766 0.2811 0.2007 0.140 Uiso 0.437(12) 1 calc R U P B 2
H75A H 0.2387 0.2261 0.1815 0.140 Uiso 0.437(12) 1 calc R U P B 2
H75B H 0.2889 0.2365 0.1491 0.140 Uiso 0.437(12) 1 calc R U P B 2
C76 C 0.3625(5) 0.2123(9) 0.2478(7) 0.084(6) Uani 0.437(12) 1 d . . P B 2
H76 H 0.3818 0.1824 0.2744 0.126 Uiso 0.437(12) 1 calc R U P B 2
H76A H 0.3685 0.2512 0.2669 0.126 Uiso 0.437(12) 1 calc R U P B 2
H76B H 0.3748 0.2124 0.2085 0.126 Uiso 0.437(12) 1 calc R U P B 2
Cl9 Cl 0.2185(3) 0.5603(4) 0.8911(5) 0.133(3) Uani 0.437(6) 1 d . . P C 2
C77 C 0.0651(7) 0.4029(6) 0.2644(10) 0.258(14) Uani 1 1 d D . . A 1
C79 C 0.1300(4) 0.2245(7) 0.2626(4) 0.195(3) Uani 1 1 d D . . A 1
C80 C 0.1040(4) 0.3664(5) 0.2911(5) 0.254(13) Uani 1 1 d D . . A 1
C82 C -0.0772(6) 0.3694(7) 0.3112(7) 0.293(14) Uani 1 1 d D . . A 1
C85 C 0.0765(7) 0.1460(7) 0.2716(9) 0.266(14) Uani 1 1 d D . . A 1
C86 C 0.0172(7) 0.4197(4) 0.2747(7) 0.258(14) Uani 1 1 d D . . A 1
C87 C 0.1295(3) 0.3177(7) 0.2664(6) 0.252(10) Uani 1 1 d D . . . .
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'
Cl Cl 0.1484 0.1585 '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
C85 C2 C3 108.4(17) . .
C85 C2 C2 137.9(19) . 2
C3 C2 C2 98(2) . 2
C85 C2 C73 55.7(15) . 2
C3 C2 C73 149.5(9) . 2
C2 C2 C73 85.3(12) 2 2
C4 C3 C2 110.7(16) . .
C4 C3 C73 139.0(12) . .
C2 C3 C73 93.3(11) . .
C5 C4 C3 126.9(10) . .
C5 C4 C59 118.0(9) . .
C3 C4 C59 103.7(10) . .
C6 C5 C4 123.5(11) . .
C6 C5 C8 129.2(13) . .
C4 C5 C8 91.6(8) . .
C5 C6 C85 105.4(14) . .
C5 C6 C79 126.1(14) . .
C85 C6 C79 113.0(12) . .
C8 C7 C63 124.1(11) . .
C8 C7 C12 111.8(9) . .
C63 C7 C12 108.3(7) . .
C7 C8 C9 128.6(13) . .
C7 C8 C5 101.5(8) . .
C9 C8 C5 121.2(12) . .
C10 C9 C59 122.3(9) . .
C10 C9 C8 124.3(13) . .
C59 C9 C8 100.6(12) . .
C9 C10 C60 126.1(11) . .
C9 C10 C11 117.0(10) . .
C60 C10 C11 106.1(11) . .
C12 C11 C67 118.5(10) . .
C12 C11 C10 112.4(10) . .
C67 C11 C10 113.5(10) . .
C11 C12 C80 119.1(11) . .
C11 C12 C7 125.7(11) . .
C80 C12 C7 104.8(8) . .
O4 P1 C26 113.39(18) . .
O4 P1 C20 116.59(17) . .
C26 P1 C20 100.15(19) . .
O4 P1 C13 113.04(19) . .
C26 P1 C13 113.92(18) . .
C20 P1 C13 98.29(16) . .
O6 P2 C31 113.1(2) . .
O6 P2 C25 116.63(17) . .
C31 P2 C25 100.89(19) . .
O6 P2 C18 112.3(2) . .
C31 P2 C18 114.33(18) . .
C25 P2 C18 98.37(19) . .
C29 O1 C21 122.3(3) . .
C16 O2 C14 118.9(3) . .
C19 O3 C30 118.2(3) . .
C14 C13 C15 118.4(4) . .
C14 C13 P1 116.5(3) . .
C15 C13 P1 124.9(3) . .
C39 C14 C13 120.6(4) . .
C39 C14 O2 116.0(4) . .
C13 C14 O2 123.3(4) . .
C28 O5 C22 122.0(3) . .
C17 C15 C13 122.2(4) . .
C17 C15 H15 118.9 . .
C13 C15 H15 118.9 . .
O2 C16 C19 118.2(3) . .
O2 C16 C20 121.9(3) . .
C19 C16 C20 119.8(4) . .
C15 C17 C33 117.1(4) . .
C15 C17 C35 122.7(4) . .
C33 C17 C35 120.2(4) . .
C30 C18 C23 117.2(4) . .
C30 C18 P2 117.4(3) . .
C23 C18 P2 125.2(4) . .
O3 C19 C16 117.9(4) . .
O3 C19 C25 122.1(3) . .
C16 C19 C25 119.9(3) . .
C29 C20 C16 119.7(3) . .
C29 C20 P1 122.2(3) . .
C16 C20 P1 118.0(3) . .
O1 C21 C37 113.9(4) . .
O1 C21 C26 125.6(4) . .
C37 C21 C26 120.5(4) . .
C32 C22 O5 114.4(4) . .
C32 C22 C31 120.8(4) . .
O5 C22 C31 124.7(4) . .
C38 C23 C18 122.0(5) . .
C38 C23 H23 119.0 . .
C18 C23 H23 119.0 . .
C32 C24 C27 121.4(4) . .
C32 C24 H24 119.3 . .
C27 C24 H24 119.3 . .
C19 C25 C28 120.4(3) . .
C19 C25 P2 118.6(3) . .
C28 C25 P2 120.7(3) . .
C21 C26 C40 118.6(4) . .
C21 C26 P1 120.5(3) . .
C40 C26 P1 120.4(4) . .
C34 C27 C24 117.1(4) . .
C34 C27 C36 121.9(5) . .
C24 C27 C36 121.0(4) . .
O5 C28 C25 124.8(3) . .
O5 C28 C29 116.0(3) . .
C25 C28 C29 119.1(4) . .
O1 C29 C20 124.2(3) . .
O1 C29 C28 115.4(3) . .
C20 C29 C28 120.2(3) . .
C46 C30 C18 121.9(4) . .
C46 C30 O3 115.5(4) . .
C18 C30 O3 122.6(4) . .
C22 C31 C34 117.2(4) . .
C22 C31 P2 120.2(3) . .
C34 C31 P2 122.2(3) . .
C24 C32 C22 120.0(4) . .
C24 C32 H32 120.0 . .
C22 C32 H32 120.0 . .
C39 C33 C17 122.2(4) . .
C39 C33 H33 118.9 . .
C17 C33 H33 118.9 . .
C27 C34 C31 123.4(5) . .
C27 C34 H34 118.3 . .
C31 C34 H34 118.3 . .
C17 C35 C47 110.1(4) . .
C17 C35 C51 108.6(4) . .
C47 C35 C51 109.0(4) . .
C17 C35 C41 112.0(4) . .
C47 C35 C41 108.4(5) . .
C51 C35 C41 108.7(4) . .
C76 C36 C27 115.3(7) . .
C58 C36 C27 109.5(6) . .
C58 C36 C52 119.1(10) . .
C27 C36 C52 105.6(5) . .
C76 C36 C75 114.3(12) . .
C27 C36 C75 106.3(7) . .
C58 C36 C57 109.8(9) . .
C27 C36 C57 110.0(5) . .
C52 C36 C57 102.6(7) . .
C76 C36 C74 109.3(10) . .
C27 C36 C74 112.1(6) . .
C75 C36 C74 98.3(11) . .
C21 C37 C50 118.3(5) . .
C21 C37 H37 120.8 . .
C50 C37 H37 120.8 . .
C23 C38 C48 118.0(4) . .
C23 C38 C42 122.4(5) . .
C48 C38 C42 119.6(5) . .
C33 C39 C14 119.5(4) . .
C33 C39 H39 120.3 . .
C14 C39 H39 120.3 . .
C45 C40 C26 122.5(5) . .
C45 C40 H40 118.7 . .
C26 C40 H40 118.7 . .
C35 C41 H41 109.5 . .
C35 C41 H41A 109.5 . .
H41 C41 H41A 109.5 . .
C35 C41 H41B 109.5 . .
H41 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C43 C42 C38 111.7(5) . .
C43 C42 C49 110.2(5) . .
C38 C42 C49 107.3(4) . .
C43 C42 C44 109.1(5) . .
C38 C42 C44 110.8(4) . .
C49 C42 C44 107.7(5) . .
C42 C43 H43 109.5 . .
C42 C43 H43A 109.5 . .
H43 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C44 H44 109.5 . .
C42 C44 H44A 109.5 . .
H44 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C40 C45 C50 116.7(5) . .
C40 C45 C55 121.7(6) . .
C50 C45 C55 121.5(5) . .
C48 C46 C30 119.0(5) . .
C48 C46 H46 120.5 . .
C30 C46 H46 120.5 . .
C35 C47 H47 109.5 . .
C35 C47 H47A 109.5 . .
H47 C47 H47A 109.5 . .
C35 C47 H47B 109.5 . .
H47 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C48 C38 121.9(5) . .
C46 C48 H48 119.0 . .
C38 C48 H48 119.0 . .
C42 C49 H49 109.5 . .
C42 C49 H49A 109.5 . .
H49 C49 H49A 109.5 . .
C42 C49 H49B 109.5 . .
H49 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C37 C50 C45 123.2(5) . .
C37 C50 H50 118.4 . .
C45 C50 H50 118.4 . .
C35 C51 H51 109.5 . .
C35 C51 H51A 109.5 . .
H51 C51 H51A 109.5 . .
C35 C51 H51B 109.5 . .
H51 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C36 C52 H52 109.5 . .
C36 C52 H52A 109.5 . .
H52 C52 H52A 109.5 . .
C36 C52 H52B 109.5 . .
H52 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C55 C53 H53 109.5 . .
C55 C53 H53A 109.5 . .
H53 C53 H53A 109.5 . .
C55 C53 H53B 109.5 . .
H53 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C55 C54 H54 109.5 . .
C55 C54 H54A 109.5 . .
H54 C54 H54A 109.5 . .
C55 C54 H54B 109.5 . .
H54 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C54 C55 C53 107.3(9) . .
C54 C55 C56 112.8(9) . .
C53 C55 C56 108.1(6) . .
C54 C55 C45 111.5(6) . .
C53 C55 C45 108.2(7) . .
C56 C55 C45 108.8(6) . .
C55 C56 H56 109.5 . .
C55 C56 H56A 109.5 . .
H56 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C36 C57 H57 109.5 . .
C36 C57 H57A 109.5 . .
H57 C57 H57A 109.5 . .
C36 C57 H57B 109.5 . .
H57 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C36 C58 H58 109.5 . .
C36 C58 H58A 109.5 . .
H58 C58 H58A 109.5 . .
C36 C58 H58B 109.5 . .
H58 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C66 C59 C9 122.3(10) . .
C66 C59 C4 118.8(10) . .
C9 C59 C4 108.5(10) . .
C10 C60 C61 113.9(9) . .
C10 C60 C62 101.1(12) . .
C61 C60 C62 130.4(10) . .
C70 C61 C60 116.8(12) . .
C70 C61 C66 111.1(12) . .
C60 C61 C66 118.7(7) . .
C82 C62 C67 127.3(17) . .
C82 C62 C60 97.4(14) . .
C67 C62 C60 122.2(14) . .
C79 C63 C87 104.1(10) . .
C79 C63 C7 136.9(12) . .
C87 C63 C7 105.1(9) . .
C82 C65 C70 119.7(11) . .
C82 C65 C87 111.5(13) . 2
C70 C65 C87 115.7(14) . 2
C59 C66 C72 131.1(12) . .
C59 C66 C61 116.5(9) . .
C72 C66 C61 95.4(11) . .
C86 C67 C62 125.9(17) . .
C86 C67 C11 126.4(15) . .
C62 C67 C11 96.2(11) . .
Cl6 C68 Cl2 111.7(3) . .
Cl9 C68 Cl8 121.0(6) . .
Cl6 C68 Cl5 106.0(3) . .
Cl2 C68 Cl5 105.2(4) . .
Cl9 C68 Cl7 111.8(4) . .
Cl8 C68 Cl7 99.6(5) . .
Cl6 C68 H68 111.2 . .
Cl2 C68 H68 111.2 . .
Cl5 C68 H68 111.2 . .
Cl9 C68 H68A 107.9 . .
Cl8 C68 H68A 107.9 . .
Cl7 C68 H68A 107.9 . .
Cl4 C69 Cl3 111.6(4) . .
Cl4 C69 Cl1 110.3(4) . .
Cl3 C69 Cl1 109.4(4) . .
Cl4 C69 H69 108.5 . .
Cl3 C69 H69 108.5 . .
Cl1 C69 H69 108.5 . .
C61 C70 C65 114.1(13) . .
C61 C70 C71 111.3(13) . .
C65 C70 C71 121.4(11) . .
C72 C71 C79 151.0(16) . 2
C72 C71 C70 93.2(11) . .
C79 C71 C70 99.1(17) 2 .
C72 C71 C73 41.6(11) . .
C79 C71 C73 113.3(14) 2 .
C70 C71 C73 128.9(8) . .
C71 C72 C73 98.2(16) . .
C71 C72 C66 128.7(19) . .
C73 C72 C66 123.4(19) . .
C72 C73 C85 117.8(18) . 2
C72 C73 C3 99.3(17) . .
C85 C73 C3 129.9(18) 2 .
C72 C73 C2 154.2(10) . 2
C85 C73 C2 48.3(11) 2 2
C3 C73 C2 83.7(16) . 2
C72 C73 C71 40.1(10) . .
C85 C73 C71 78.0(13) 2 .
C3 C73 C71 133.9(13) . .
C2 C73 C71 122.8(12) 2 .
C36 C74 H74 109.5 . .
C36 C74 H74A 109.5 . .
H74 C74 H74A 109.5 . .
C36 C74 H74B 109.5 . .
H74 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C36 C75 H75 109.5 . .
C36 C75 H75A 109.5 . .
H75 C75 H75A 109.5 . .
C36 C75 H75B 109.5 . .
H75 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C36 C76 H76 109.5 . .
C36 C76 H76A 109.5 . .
H76 C76 H76A 109.5 . .
C36 C76 H76B 109.5 . .
H76 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C86 C77 C80 136.8(19) . .
C86 C77 C82 123.1(16) . 2
C80 C77 C82 85.8(13) . 2
C63 C79 C71 146.4(14) . 2
C63 C79 C6 97.5(10) . .
C71 C79 C6 104.1(15) 2 .
C77 C80 C12 110.3(13) . .
C77 C80 C87 130.6(13) . .
C12 C80 C87 106.5(10) . .
C62 C82 C65 139.8(16) . .
C62 C82 C77 100.8(15) . 2
C65 C82 C77 107.5(12) . 2
C6 C85 C2 144(2) . .
C6 C85 C73 130(2) . 2
C2 C85 C73 76.0(15) . 2
C67 C86 C86 130(2) . 2
C67 C86 C77 107.8(18) . .
C86 C86 C77 112(2) 2 .
C63 C87 C65 130.4(14) . 2
C63 C87 C80 115.1(10) . .
C65 C87 C80 103.5(11) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C85 1.37(3) .
C2 C3 1.47(2) .
C2 C2 1.59(4) 2
C2 C73 1.78(4) 2
C3 C4 1.467(13) .
C3 C73 1.67(3) .
C4 C5 1.394(12) .
C4 C59 1.489(11) .
C5 C6 1.297(11) .
C5 C8 1.547(13) .
C6 C85 1.334(16) .
C6 C79 1.402(14) .
C7 C8 1.212(15) .
C7 C63 1.445(11) .
C7 C12 1.539(16) .
C8 C9 1.415(11) .
C9 C10 1.241(14) .
C9 C59 1.379(14) .
C10 C60 1.409(12) .
C10 C11 1.604(13) .
C11 C12 1.353(14) .
C11 C67 1.474(14) .
C12 C80 1.414(13) .
P1 O4 1.480(3) .
P1 C26 1.778(4) .
P1 C20 1.780(4) .
P1 C13 1.788(4) .
P2 O6 1.491(3) .
P2 C31 1.776(5) .
P2 C25 1.779(4) .
P2 C18 1.780(5) .
O1 C29 1.367(4) .
O1 C21 1.384(5) .
O2 C16 1.375(5) .
O2 C14 1.400(5) .
O3 C19 1.375(5) .
O3 C30 1.396(4) .
C13 C14 1.392(5) .
C13 C15 1.410(5) .
C14 C39 1.386(6) .
O5 C28 1.361(5) .
O5 C22 1.388(5) .
C15 C17 1.383(6) .
C15 H15 0.9500 .
C16 C19 1.387(5) .
C16 C20 1.397(5) .
C17 C33 1.406(7) .
C17 C35 1.532(6) .
C18 C30 1.395(6) .
C18 C23 1.417(5) .
C19 C25 1.389(6) .
C20 C29 1.385(6) .
C21 C37 1.388(6) .
C21 C26 1.389(6) .
C22 C32 1.386(6) .
C22 C31 1.394(6) .
C23 C38 1.385(7) .
C23 H23 0.9500 .
C24 C32 1.380(6) .
C24 C27 1.397(7) .
C24 H24 0.9500 .
C25 C28 1.389(5) .
C26 C40 1.408(6) .
C27 C34 1.380(7) .
C27 C36 1.530(6) .
C28 C29 1.401(5) .
C30 C46 1.385(7) .
C31 C34 1.403(6) .
C32 H32 0.9500 .
C33 C39 1.379(7) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C47 1.539(6) .
C35 C51 1.540(7) .
C35 C41 1.541(8) .
C36 C76 1.355(13) .
C36 C58 1.399(11) .
C36 C52 1.553(12) .
C36 C75 1.624(17) .
C36 C57 1.635(11) .
C36 C74 1.674(14) .
C37 C50 1.390(7) .
C37 H37 0.9500 .
C38 C48 1.395(8) .
C38 C42 1.539(6) .
C39 H39 0.9500 .
C40 C45 1.369(7) .
C40 H40 0.9500 .
C41 H41 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 C43 1.518(9) .
C42 C49 1.544(7) .
C42 C44 1.547(8) .
C43 H43 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 H44 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C50 1.391(9) .
C45 C55 1.541(8) .
C46 C48 1.380(6) .
C46 H46 0.9500 .
C47 H47 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 H48 0.9500 .
C49 H49 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C50 H50 0.9500 .
C51 H51 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C52 H52 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C53 C55 1.535(13) .
C53 H53 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 C55 1.516(12) .
C54 H54 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 C56 1.535(11) .
C56 H56 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 H57 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C58 H58 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 C66 1.337(11) .
C60 C61 1.463(14) .
C60 C62 1.541(15) .
C61 C70 1.405(11) .
C61 C66 1.509(14) .
C62 C82 1.284(15) .
C62 C67 1.413(15) .
C63 C79 1.334(13) .
C63 C87 1.349(13) .
C65 C82 1.397(15) .
C65 C70 1.409(14) .
C65 C87 1.416(16) 2
C66 C72 1.503(17) .
C67 C86 1.252(18) .
Cl1 C69 1.751(6) .
Cl2 C68 1.730(6) .
Cl3 C69 1.746(8) .
Cl4 C69 1.736(8) .
Cl5 C68 1.843(8) .
Cl6 C68 1.701(6) .
C68 Cl9 1.567(10) .
C68 Cl8 1.765(8) .
C68 Cl7 1.879(8) .
C68 H68 1.0000 .
C68 H68A 1.0000 .
C69 H69 1.0000 .
C70 C71 1.64(2) .
C71 C72 1.32(3) .
C71 C79 1.370(15) 2
C71 C73 2.03(3) .
C72 C73 1.361(17) .
C73 C85 1.52(2) 2
C73 C2 1.78(4) 2
C74 H74 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C75 H75 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C76 H76 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C77 C86 1.350(17) .
C77 C80 1.36(2) .
C77 C82 1.92(3) 2
C79 C71 1.370(14) 2
C80 C87 1.441(14) .
C82 C77 1.92(3) 2
C85 C73 1.52(2) 2
C86 C86 1.29(3) 2
C87 C65 1.416(16) 2
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
C85 C2 C3 C4 -1.0(12) . .
C2 C2 C3 C4 -147.5(7) 2 .
C73 C2 C3 C4 -54(4) 2 .
C85 C2 C3 C73 145.1(9) . .
C2 C2 C3 C73 -1.4(6) 2 .
C73 C2 C3 C73 92(3) 2 .
C2 C3 C4 C5 4.0(12) . .
C73 C3 C4 C5 -117.9(19) . .
C2 C3 C4 C59 145.9(8) . .
C73 C3 C4 C59 24.0(18) . .
C3 C4 C5 C6 -0.3(16) . .
C59 C4 C5 C6 -137.5(11) . .
C3 C4 C5 C8 140.6(8) . .
C59 C4 C5 C8 3.4(7) . .
C4 C5 C6 C85 -5.5(15) . .
C8 C5 C6 C85 -131.0(12) . .
C4 C5 C6 C79 129.2(12) . .
C8 C5 C6 C79 3.7(16) . .
C63 C7 C8 C9 -134.6(11) . .
C12 C7 C8 C9 -1.7(14) . .
C63 C7 C8 C5 12.4(11) . .
C12 C7 C8 C5 145.4(6) . .
C6 C5 C8 C7 -17.8(12) . .
C4 C5 C8 C7 -155.0(7) . .
C6 C5 C8 C9 132.4(11) . .
C4 C5 C8 C9 -4.8(10) . .
C7 C8 C9 C10 4.1(18) . .
C5 C8 C9 C10 -137.4(12) . .
C7 C8 C9 C59 145.8(11) . .
C5 C8 C9 C59 4.3(11) . .
C59 C9 C10 C60 1.2(15) . .
C8 C9 C10 C60 135.1(11) . .
C59 C9 C10 C11 -138.0(9) . .
C8 C9 C10 C11 -4.1(15) . .
C9 C10 C11 C12 2.5(10) . .
C60 C10 C11 C12 -144.2(7) . .
C9 C10 C11 C67 140.5(10) . .
C60 C10 C11 C67 -6.2(9) . .
C67 C11 C12 C80 3.2(12) . .
C10 C11 C12 C80 139.0(8) . .
C67 C11 C12 C7 -136.3(9) . .
C10 C11 C12 C7 -0.6(9) . .
C8 C7 C12 C11 0.2(10) . .
C63 C7 C12 C11 140.6(8) . .
C8 C7 C12 C80 -143.9(8) . .
C63 C7 C12 C80 -3.5(9) . .
O4 P1 C13 C14 -86.1(3) . .
C26 P1 C13 C14 142.6(3) . .
C20 P1 C13 C14 37.5(3) . .
O4 P1 C13 C15 88.8(3) . .
C26 P1 C13 C15 -42.5(4) . .
C20 P1 C13 C15 -147.5(3) . .
C15 C13 C14 C39 -2.4(5) . .
P1 C13 C14 C39 172.8(3) . .
C15 C13 C14 O2 178.3(3) . .
P1 C13 C14 O2 -6.4(5) . .
C16 O2 C14 C39 145.8(3) . .
C16 O2 C14 C13 -34.8(5) . .
C14 C13 C15 C17 1.9(5) . .
P1 C13 C15 C17 -172.9(3) . .
C14 O2 C16 C19 -142.8(3) . .
C14 O2 C16 C20 33.6(5) . .
C13 C15 C17 C33 0.3(5) . .
C13 C15 C17 C35 178.3(3) . .
O6 P2 C18 C30 87.4(3) . .
C31 P2 C18 C30 -142.0(3) . .
C25 P2 C18 C30 -35.9(3) . .
O6 P2 C18 C23 -88.2(4) . .
C31 P2 C18 C23 42.4(4) . .
C25 P2 C18 C23 148.5(3) . .
C30 O3 C19 C16 138.4(4) . .
C30 O3 C19 C25 -37.8(5) . .
O2 C16 C19 O3 -2.3(5) . .
C20 C16 C19 O3 -178.8(3) . .
O2 C16 C19 C25 174.0(3) . .
C20 C16 C19 C25 -2.5(5) . .
O2 C16 C20 C29 -167.7(3) . .
C19 C16 C20 C29 8.6(5) . .
O2 C16 C20 P1 8.2(4) . .
C19 C16 C20 P1 -175.5(3) . .
O4 P1 C20 C29 -102.1(3) . .
C26 P1 C20 C29 20.6(3) . .
C13 P1 C20 C29 136.9(3) . .
O4 P1 C20 C16 82.0(3) . .
C26 P1 C20 C16 -155.2(3) . .
C13 P1 C20 C16 -39.0(3) . .
C29 O1 C21 C37 -169.3(3) . .
C29 O1 C21 C26 12.5(5) . .
C28 O5 C22 C32 162.0(3) . .
C28 O5 C22 C31 -18.5(5) . .
C30 C18 C23 C38 -0.4(6) . .
P2 C18 C23 C38 175.3(3) . .
O3 C19 C25 C28 170.2(3) . .
C16 C19 C25 C28 -5.9(5) . .
O3 C19 C25 P2 -3.1(5) . .
C16 C19 C25 P2 -179.3(3) . .
O6 P2 C25 C19 -84.8(3) . .
C31 P2 C25 C19 152.2(3) . .
C18 P2 C25 C19 35.3(3) . .
O6 P2 C25 C28 101.8(3) . .
C31 P2 C25 C28 -21.2(3) . .
C18 P2 C25 C28 -138.1(3) . .
O1 C21 C26 C40 179.5(4) . .
C37 C21 C26 C40 1.4(6) . .
O1 C21 C26 P1 7.4(5) . .
C37 C21 C26 P1 -170.7(3) . .
O4 P1 C26 C21 104.3(3) . .
C20 P1 C26 C21 -20.6(3) . .
C13 P1 C26 C21 -124.5(3) . .
O4 P1 C26 C40 -67.6(4) . .
C20 P1 C26 C40 167.4(3) . .
C13 P1 C26 C40 63.5(4) . .
C32 C24 C27 C34 0.1(6) . .
C32 C24 C27 C36 179.4(4) . .
C22 O5 C28 C25 18.6(5) . .
C22 O5 C28 C29 -158.5(3) . .
C19 C25 C28 O5 -168.9(3) . .
P2 C25 C28 O5 4.3(5) . .
C19 C25 C28 C29 8.1(5) . .
P2 C25 C28 C29 -178.7(2) . .
C21 O1 C29 C20 -12.9(5) . .
C21 O1 C29 C28 162.9(3) . .
C16 C20 C29 O1 169.1(3) . .
P1 C20 C29 O1 -6.7(5) . .
C16 C20 C29 C28 -6.4(5) . .
P1 C20 C29 C28 177.8(2) . .
O5 C28 C29 O1 -0.5(4) . .
C25 C28 C29 O1 -177.8(3) . .
O5 C28 C29 C20 175.4(3) . .
C25 C28 C29 C20 -1.9(5) . .
C23 C18 C30 C46 2.1(6) . .
P2 C18 C30 C46 -173.9(4) . .
C23 C18 C30 O3 -178.6(4) . .
P2 C18 C30 O3 5.5(5) . .
C19 O3 C30 C46 -144.0(4) . .
C19 O3 C30 C18 36.6(5) . .
C32 C22 C31 C34 1.7(5) . .
O5 C22 C31 C34 -177.8(3) . .
C32 C22 C31 P2 174.9(3) . .
O5 C22 C31 P2 -4.6(5) . .
O6 P2 C31 C22 -104.3(3) . .
C25 P2 C31 C22 21.1(3) . .
C18 P2 C31 C22 125.5(3) . .
O6 P2 C31 C34 68.6(4) . .
C25 P2 C31 C34 -166.0(3) . .
C18 P2 C31 C34 -61.6(4) . .
C27 C24 C32 C22 -0.3(6) . .
O5 C22 C32 C24 178.9(3) . .
C31 C22 C32 C24 -0.7(5) . .
C15 C17 C33 C39 -2.1(6) . .
C35 C17 C33 C39 179.8(4) . .
C24 C27 C34 C31 1.0(6) . .
C36 C27 C34 C31 -178.3(4) . .
C22 C31 C34 C27 -1.8(6) . .
P2 C31 C34 C27 -175.0(3) . .
C15 C17 C35 C47 128.4(5) . .
C33 C17 C35 C47 -53.6(6) . .
C15 C17 C35 C51 -112.3(5) . .
C33 C17 C35 C51 65.7(5) . .
C15 C17 C35 C41 7.7(6) . .
C33 C17 C35 C41 -174.3(4) . .
C34 C27 C36 C76 -113.8(11) . .
C24 C27 C36 C76 66.9(11) . .
C34 C27 C36 C58 66.2(11) . .
C24 C27 C36 C58 -113.0(10) . .
C34 C27 C36 C52 -63.2(7) . .
C24 C27 C36 C52 117.6(7) . .
C34 C27 C36 C75 118.4(9) . .
C24 C27 C36 C75 -60.9(10) . .
C34 C27 C36 C57 -173.1(6) . .
C24 C27 C36 C57 7.6(7) . .
C34 C27 C36 C74 12.1(10) . .
C24 C27 C36 C74 -167.2(9) . .
O1 C21 C37 C50 179.8(4) . .
C26 C21 C37 C50 -1.9(7) . .
C18 C23 C38 C48 -1.7(7) . .
C18 C23 C38 C42 -179.3(4) . .
C17 C33 C39 C14 1.7(6) . .
C13 C14 C39 C33 0.7(6) . .
O2 C14 C39 C33 -180.0(3) . .
C21 C26 C40 C45 1.4(7) . .
P1 C26 C40 C45 173.5(4) . .
C23 C38 C42 C43 -141.2(5) . .
C48 C38 C42 C43 41.3(6) . .
C23 C38 C42 C49 97.9(6) . .
C48 C38 C42 C49 -79.6(7) . .
C23 C38 C42 C44 -19.3(8) . .
C48 C38 C42 C44 163.2(6) . .
C26 C40 C45 C50 -3.5(9) . .
C26 C40 C45 C55 -179.5(6) . .
C18 C30 C46 C48 -1.7(7) . .
O3 C30 C46 C48 178.9(4) . .
C30 C46 C48 C38 -0.5(8) . .
C23 C38 C48 C46 2.1(8) . .
C42 C38 C48 C46 179.8(5) . .
C21 C37 C50 C45 -0.4(9) . .
C40 C45 C50 C37 3.0(10) . .
C55 C45 C50 C37 179.0(7) . .
C40 C45 C55 C54 -16.6(12) . .
C50 C45 C55 C54 167.6(9) . .
C40 C45 C55 C53 101.2(8) . .
C50 C45 C55 C53 -74.6(9) . .
C40 C45 C55 C56 -141.6(7) . .
C50 C45 C55 C56 42.6(10) . .
C10 C9 C59 C66 -3.1(15) . .
C8 C9 C59 C66 -145.9(8) . .
C10 C9 C59 C4 141.1(10) . .
C8 C9 C59 C4 -1.6(8) . .
C5 C4 C59 C66 144.3(8) . .
C3 C4 C59 C66 -1.7(9) . .
C5 C4 C59 C9 -1.5(9) . .
C3 C4 C59 C9 -147.5(7) . .
C9 C10 C60 C61 1.5(12) . .
C11 C10 C60 C61 144.2(7) . .
C9 C10 C60 C62 -142.5(10) . .
C11 C10 C60 C62 0.2(8) . .
C10 C60 C61 C70 -139.7(8) . .
C62 C60 C61 C70 -8.9(14) . .
C10 C60 C61 C66 -2.4(9) . .
C62 C60 C61 C66 128.4(11) . .
C10 C60 C62 C82 150.1(9) . .
C61 C60 C62 C82 15.0(14) . .
C10 C60 C62 C67 6.6(13) . .
C61 C60 C62 C67 -128.5(13) . .
C8 C7 C63 C79 7.2(16) . .
C12 C7 C63 C79 -127.1(11) . .
C8 C7 C63 C87 138.4(10) . .
C12 C7 C63 C87 4.1(9) . .
C9 C59 C66 C72 127.1(13) . .
C4 C59 C66 C72 -13.7(15) . .
C9 C59 C66 C61 2.0(11) . .
C4 C59 C66 C61 -138.8(8) . .
C70 C61 C66 C59 140.3(8) . .
C60 C61 C66 C59 0.7(9) . .
C70 C61 C66 C72 -1.5(8) . .
C60 C61 C66 C72 -141.0(7) . .
C82 C62 C67 C86 3(2) . .
C60 C62 C67 C86 134.8(13) . .
C82 C62 C67 C11 -142.0(14) . .
C60 C62 C67 C11 -9.8(12) . .
C12 C11 C67 C86 -0.2(16) . .
C10 C11 C67 C86 -135.4(12) . .
C12 C11 C67 C62 144.1(9) . .
C10 C11 C67 C62 8.9(10) . .
C60 C61 C70 C65 -2.9(12) . .
C66 C61 C70 C65 -143.3(9) . .
C60 C61 C70 C71 138.9(9) . .
C66 C61 C70 C71 -1.4(10) . .
C82 C65 C70 C61 5.7(14) . .
C87 C65 C70 C61 143.6(8) 2 .
C82 C65 C70 C71 -131.9(12) . .
C87 C65 C70 C71 6.1(13) 2 .
C61 C70 C71 C72 3.9(9) . .
C65 C70 C71 C72 142.6(9) . .
C61 C70 C71 C79 -149.7(8) . 2
C65 C70 C71 C79 -11.0(12) . 2
C61 C70 C71 C73 -19.6(13) . .
C65 C70 C71 C73 119.0(13) . .
C79 C71 C72 C73 -37(4) 2 .
C70 C71 C72 C73 -152.1(8) . .
C79 C71 C72 C66 109(4) 2 .
C70 C71 C72 C66 -6.1(12) . .
C73 C71 C72 C66 146.0(15) . .
C59 C66 C72 C71 -127.1(17) . .
C61 C66 C72 C71 5.6(13) . .
C59 C66 C72 C73 11.4(19) . .
C61 C66 C72 C73 144.1(12) . .
C71 C72 C73 C85 8.2(15) . 2
C66 C72 C73 C85 -140.3(13) . 2
C71 C72 C73 C3 153.4(9) . .
C66 C72 C73 C3 4.9(14) . .
C71 C72 C73 C2 59(5) . 2
C66 C72 C73 C2 -90(5) . 2
C66 C72 C73 C71 -148.5(15) . .
C4 C3 C73 C72 -26(2) . .
C2 C3 C73 C72 -152.9(9) . .
C4 C3 C73 C85 113(2) . 2
C2 C3 C73 C85 -14.0(15) . 2
C4 C3 C73 C2 128.5(16) . 2
C2 C3 C73 C2 1.2(6) . 2
C4 C3 C73 C71 -2(3) . .
C2 C3 C73 C71 -129.3(13) . .
C87 C63 C79 C71 -22(3) . 2
C7 C63 C79 C71 109(3) . 2
C87 C63 C79 C6 -152.3(8) . .
C7 C63 C79 C6 -20.8(13) . .
C5 C6 C79 C63 13.2(12) . .
C85 C6 C79 C63 145.1(10) . .
C5 C6 C79 C71 -140.8(9) . 2
C85 C6 C79 C71 -8.9(13) . 2
C86 C77 C80 C12 -11(2) . .
C82 C77 C80 C12 -147.2(7) 2 .
C86 C77 C80 C87 125(2) . .
C82 C77 C80 C87 -11.6(12) 2 .
C11 C12 C80 C77 1.0(12) . .
C7 C12 C80 C77 148.0(8) . .
C11 C12 C80 C87 -145.4(8) . .
C7 C12 C80 C87 1.6(9) . .
C67 C62 C82 C65 127(2) . .
C60 C62 C82 C65 -14(2) . .
C67 C62 C82 C77 -7.2(16) . 2
C60 C62 C82 C77 -148.0(7) . 2
C70 C65 C82 C62 5(2) . .
C87 C65 C82 C62 -134.5(18) 2 .
C70 C65 C82 C77 137.7(10) . 2
C87 C65 C82 C77 -1.9(11) 2 2
C5 C6 C85 C2 12(3) . .
C79 C6 C85 C2 -130(2) . .
C5 C6 C85 C73 141.1(15) . 2
C79 C6 C85 C73 -0.3(19) . 2
C3 C2 C85 C6 -8(3) . .
C2 C2 C85 C6 117(3) 2 .
C73 C2 C85 C6 142(2) 2 .
C3 C2 C85 C73 -150.7(8) . 2
C2 C2 C85 C73 -25(2) 2 2
C62 C67 C86 C86 0.7(19) . 2
C11 C67 C86 C86 135.0(15) . 2
C62 C67 C86 C77 -140.7(14) . .
C11 C67 C86 C77 -6.4(17) . .
C80 C77 C86 C67 14(2) . .
C82 C77 C86 C67 138.1(13) 2 .
C80 C77 C86 C86 -135.2(19) . 2
C82 C77 C86 C86 -10.7(17) 2 2
C79 C63 C87 C65 7.1(15) . 2
C7 C63 C87 C65 -140.9(10) . 2
C79 C63 C87 C80 144.7(9) . .
C7 C63 C87 C80 -3.3(10) . .
C77 C80 C87 C63 -135.8(12) . .
C12 C80 C87 C63 1.0(10) . .
C77 C80 C87 C65 12.3(14) . 2
C12 C80 C87 C65 149.2(7) . 2
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 0.500 0.312 0.250 112 37 ' '
2 1.000 0.812 0.250 112 37 ' '
3 0.000 0.270 0.250 22 0 ' '
4 0.500 0.770 0.250 22 0 ' '
5 1.000 0.188 0.750 112 37 ' '
6 0.500 0.688 0.750 112 37 ' '
7 0.500 0.229 0.750 22 0 ' '
8 0.000 0.729 0.750 22 0 ' '
