#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:07:16 +0200 (Wed, 09 Dec 2015) $
#$Revision: 170994 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/92/1529289.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_1529289
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            'C152 H96 O12 P4'
_chemical_formula_weight         2238.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 100.248(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.540(2)
_cell_length_b                   42.038(3)
_cell_length_c                   17.4446(11)
_cell_measurement_reflns_used    19611
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.87
_cell_volume                     24925(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.973
_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  0.0749
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            439608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.200
_diffrn_reflns_theta_min         1.186
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9312
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.758
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1450
_refine_ls_number_reflns         46996
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.1314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2918
_refine_ls_wR_factor_ref         0.3117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25043
_reflns_number_total             46996
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc02224j2.cif
_cod_data_source_block           ctbu11a
_cod_depositor_comments
'Adding full bibliography for 1529286--1529292.cif.'
_cod_database_code               1529289
_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   0.976
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags_occupancy
C1 C 0.09517(14) 0.2637(2) 0.0899(4) 0.299(12) Uani 1 1 d DG . .
C2 C 0.0943(2) 0.2307(2) 0.0872(5) 0.285(5) Uani 1 1 d DG . .
C3 C 0.0728(2) 0.21384(13) 0.1341(6) 0.285(5) Uani 1 1 d DG . .
C4 C 0.0523(2) 0.23005(18) 0.1836(4) 0.371(17) Uani 1 1 d DG . .
C5 C 0.05321(18) 0.26309(19) 0.1863(3) 0.205(7) Uani 1 1 d DG . .
C6 C 0.07464(16) 0.27992(13) 0.1394(4) 0.138(4) Uani 1 1 d DG . .
P1 P 0.05300(3) 0.0000 0.11002(5) 0.01812(17) Uani 1 2 d S T P
P2 P 0.44173(3) 0.0000 -0.10274(6) 0.02002(18) Uani 1 2 d S T P
P3 P 0.19427(2) -0.24934(2) -0.10618(4) 0.02182(14) Uani 1 1 d . . .
P4 P 0.19363(3) 0.0000 0.40065(5) 0.0229(2) Uani 1 2 d S T P
P5 P 0.29347(3) 0.0000 -0.37787(5) 0.0253(2) Uani 1 2 d S T P
P6 P 0.05000(3) -0.24677(2) -0.38963(6) 0.0480(3) Uani 1 1 d . . .
O1 O 0.48162(8) 0.0000 -0.12319(17) 0.0269(6) Uani 1 2 d S T P
O2 O 0.39681(6) -0.05753(5) -0.18003(12) 0.0286(4) Uani 1 1 d . . .
O3 O 0.23466(6) -0.24944(5) -0.12349(13) 0.0282(4) Uani 1 1 d . . .
O4 O 0.01186(7) 0.0000 0.12396(16) 0.0253(6) Uani 1 2 d S T P
C7 C 0.09083(10) 0.0000 0.1948(2) 0.0181(6) Uani 1 2 d S T P
C8 C 0.05644(7) -0.04151(7) -0.01574(15) 0.0224(5) Uani 1 1 d . . .
H8 H 0.0437 -0.0253 -0.0489 0.027 Uiso 1 1 calc R U .
O5 O 0.14929(6) -0.30626(5) -0.18807(12) 0.0300(5) Uani 1 1 d . . .
C9 C 0.38388(7) -0.02886(7) -0.21011(15) 0.0226(5) Uani 1 1 d . . .
O6 O 0.18337(9) 0.0000 0.47998(15) 0.0272(6) Uani 1 2 d S T P
C10 C 0.06613(8) -0.03564(6) 0.06490(15) 0.0213(5) Uani 1 1 d . . .
C11 C 0.33498(11) 0.0000 -0.3007(2) 0.0239(7) Uani 1 2 d S T P
C12 C 0.43105(8) -0.03575(6) -0.05458(16) 0.0226(5) Uani 1 1 d . . .
C13 C 0.18185(7) -0.28510(6) -0.06112(15) 0.0212(5) Uani 1 1 d . . .
C14 C 0.18302(8) -0.21385(7) -0.05863(17) 0.0238(5) Uani 1 1 d . . .
C15 C 0.19313(8) -0.29147(6) 0.01882(16) 0.0222(5) Uani 1 1 d . . .
H15 H 0.2065 -0.2754 0.0515 0.027 Uiso 1 1 calc R U .
C16 C 0.19422(8) -0.20825(6) 0.02154(17) 0.0238(5) Uani 1 1 d . . .
H16 H 0.2069 -0.2248 0.0535 0.029 Uiso 1 1 calc R U .
C17 C 0.15252(11) 0.0000 0.32191(19) 0.0205(7) Uani 1 2 d S T P
C18 C 0.43835(8) -0.07099(7) 0.05853(17) 0.0259(5) Uani 1 1 d . . .
O7 O 0.15212(7) -0.19094(5) -0.18475(14) 0.0392(6) Uani 1 1 d . . .
C19 C 0.16276(8) -0.30931(6) -0.10876(16) 0.0241(5) Uani 1 1 d . . .
C20 C 0.05580(8) -0.07599(7) -0.13640(16) 0.0245(5) Uani 1 1 d . . .
C21 C 0.08141(8) -0.09420(7) 0.00288(17) 0.0280(6) Uani 1 1 d . . .
H21 H 0.0868 -0.1143 -0.0177 0.034 Uiso 1 1 calc R U .
C22 C 0.44461(8) -0.04177(7) 0.02551(16) 0.0239(5) Uani 1 1 d . . .
H22 H 0.4582 -0.0255 0.0573 0.029 Uiso 1 1 calc R U .
C23 C 0.18550(8) -0.32026(7) 0.05186(17) 0.0255(5) Uani 1 1 d . . .
C24 C 0.16521(8) -0.18878(7) -0.10494(18) 0.0276(6) Uani 1 1 d . . .
C25 C 0.15506(9) -0.24861(7) -0.18788(17) 0.0266(6) Uani 1 1 d . . .
C26 C 0.13799(9) -0.27702(7) -0.21858(17) 0.0293(6) Uani 1 1 d . . .
C27 C 0.41226(8) -0.06025(7) -0.10104(17) 0.0249(5) Uani 1 1 d . . .
C28 C 0.18756(8) -0.17953(7) 0.05625(18) 0.0276(6) Uani 1 1 d . . .
C29 C 0.15726(8) -0.33937(7) -0.07835(18) 0.0286(6) Uani 1 1 d . . .
H29 H 0.1461 -0.3561 -0.1118 0.034 Uiso 1 1 calc R U .
O8 O 0.30249(8) 0.0000 -0.45706(16) 0.0316(7) Uani 1 2 d S T P
C30 C 0.06500(8) -0.07056(6) -0.04842(15) 0.0222(5) Uani 1 1 d . . .
C31 C 0.35076(8) -0.02864(7) -0.26959(15) 0.0237(5) Uani 1 1 d . . .
O9 O 0.08916(8) -0.30492(5) -0.30473(15) 0.0432(6) Uani 1 1 d . . .
C32 C 0.16818(9) -0.34461(7) 0.00075(18) 0.0283(6) Uani 1 1 d . . .
H32 H 0.1640 -0.3650 0.0214 0.034 Uiso 1 1 calc R U .
C33 C 0.40078(10) 0.0000 -0.1824(2) 0.0217(7) Uani 1 2 d S T P
C34 C 0.19649(9) -0.32625(7) 0.13989(17) 0.0295(6) Uani 1 1 d . . .
C35 C 0.17142(9) -0.15454(7) 0.0058(2) 0.0314(6) Uani 1 1 d . . .
H35 H 0.1679 -0.1342 0.0272 0.038 Uiso 1 1 calc R U .
C36 C 0.40794(9) -0.08983(7) -0.06921(19) 0.0295(6) Uani 1 1 d . . .
H36 H 0.3962 -0.1067 -0.1014 0.035 Uiso 1 1 calc R U .
C37 C 0.45095(9) -0.07697(7) 0.14646(19) 0.0306(6) Uani 1 1 d . . .
C38 C 0.13927(10) -0.21983(7) -0.21696(19) 0.0351(7) Uani 1 1 d . . .
C39 C 0.16078(9) -0.15895(7) -0.0728(2) 0.0330(7) Uani 1 1 d . . .
H39 H 0.1504 -0.1417 -0.1053 0.040 Uiso 1 1 calc R U .
C40 C 0.19889(9) -0.17423(7) 0.14447(19) 0.0307(6) Uani 1 1 d . . .
C41 C 0.21744(9) -0.03608(8) 0.37844(15) 0.0293(6) Uani 1 1 d . . .
C42 C 0.42072(9) -0.09482(8) 0.0098(2) 0.0320(6) Uani 1 1 d . . .
H42 H 0.4173 -0.1152 0.0311 0.038 Uiso 1 1 calc R U .
O10 O 0.05953(10) -0.24673(6) -0.46858(16) 0.0534(8) Uani 1 1 d . . .
C43 C 0.08506(9) -0.09959(8) -0.16157(19) 0.0349(7) Uani 1 1 d . . .
H43 H 0.0819 -0.0997 -0.2185 0.052 Uiso 1 1 calc R U .
H43A H 0.0800 -0.1210 -0.1432 0.052 Uiso 1 1 calc R U .
H43B H 0.1120 -0.0932 -0.1390 0.052 Uiso 1 1 calc R U .
C44 C 0.05823(9) -0.04492(7) -0.18235(17) 0.0303(6) Uani 1 1 d . . .
H44 H 0.0843 -0.0353 -0.1664 0.046 Uiso 1 1 calc R U .
H44A H 0.0380 -0.0301 -0.1716 0.046 Uiso 1 1 calc R U .
H44B H 0.0540 -0.0496 -0.2382 0.046 Uiso 1 1 calc R U .
O11 O 0.09112(9) -0.18985(6) -0.30022(18) 0.0632(10) Uani 1 1 d . . .
C45 C 0.01320(9) -0.08916(9) -0.1573(2) 0.0376(7) Uani 1 1 d . . .
H45 H 0.0072 -0.0942 -0.2130 0.056 Uiso 1 1 calc R U .
H45A H -0.0054 -0.0731 -0.1452 0.056 Uiso 1 1 calc R U .
H45B H 0.0109 -0.1084 -0.1269 0.056 Uiso 1 1 calc R U .
C46 C 0.09150(12) -0.24732(7) -0.3122(2) 0.0421(9) Uani 1 1 d . . .
C47 C 0.19570(12) -0.29542(8) 0.1854(2) 0.0411(8) Uani 1 1 d . . .
H47 H 0.2026 -0.2998 0.2413 0.062 Uiso 1 1 calc R U .
H47A H 0.1693 -0.2862 0.1738 0.062 Uiso 1 1 calc R U .
H47B H 0.2147 -0.2804 0.1703 0.062 Uiso 1 1 calc R U .
C48 C 0.10598(10) -0.27638(7) -0.28015(19) 0.0367(7) Uani 1 1 d . . .
C49 C 0.02582(13) -0.28209(8) -0.3672(2) 0.0482(10) Uani 1 1 d . . .
C50 C 0.04895(12) -0.30675(8) -0.3297(2) 0.0460(10) Uani 1 1 d . . .
C51 C 0.25780(10) -0.04222(9) 0.40169(17) 0.0384(8) Uani 1 1 d . . .
H51 H 0.2743 -0.0260 0.4276 0.046 Uiso 1 1 calc R U .
C52 C 0.02744(14) -0.21093(8) -0.3661(2) 0.0590(13) Uani 1 1 d . . .
C53 C 0.16741(11) -0.34927(8) 0.1666(2) 0.0382(7) Uani 1 1 d . . .
H53 H 0.1705 -0.3704 0.1448 0.057 Uiso 1 1 calc R U .
H53A H 0.1405 -0.3417 0.1486 0.057 Uiso 1 1 calc R U .
H53B H 0.1726 -0.3505 0.2236 0.057 Uiso 1 1 calc R U .
C54 C 0.45162(11) -0.04574(8) 0.19307(18) 0.0372(7) Uani 1 1 d . . .
H54 H 0.4704 -0.0309 0.1763 0.056 Uiso 1 1 calc R U .
H54A H 0.4596 -0.0502 0.2488 0.056 Uiso 1 1 calc R U .
H54B H 0.4253 -0.0362 0.1838 0.056 Uiso 1 1 calc R U .
C55 C 0.23800(10) -0.34057(9) 0.1576(2) 0.0417(8) Uani 1 1 d . . .
H55 H 0.2380 -0.3613 0.1321 0.063 Uiso 1 1 calc R U .
H55A H 0.2460 -0.3432 0.2140 0.063 Uiso 1 1 calc R U .
H55B H 0.2565 -0.3263 0.1381 0.063 Uiso 1 1 calc R U .
C56 C 0.17037(13) -0.15065(9) 0.1717(2) 0.0478(9) Uani 1 1 d . . .
H56 H 0.1728 -0.1299 0.1475 0.072 Uiso 1 1 calc R U .
H56A H 0.1767 -0.1485 0.2285 0.072 Uiso 1 1 calc R U .
H56B H 0.1434 -0.1585 0.1566 0.072 Uiso 1 1 calc R U .
C57 C 0.03216(14) -0.33575(9) -0.3170(3) 0.0568(12) Uani 1 1 d . . .
H57 H 0.0484 -0.3525 -0.2932 0.068 Uiso 1 1 calc R U .
C58 C 0.24061(11) -0.16066(10) 0.1627(2) 0.0449(9) Uani 1 1 d . . .
H58 H 0.2590 -0.1757 0.1453 0.067 Uiso 1 1 calc R U .
H58A H 0.2481 -0.1573 0.2189 0.067 Uiso 1 1 calc R U .
H58B H 0.2415 -0.1404 0.1354 0.067 Uiso 1 1 calc R U .
C59 C -0.01497(12) -0.28797(9) -0.3886(2) 0.0523(11) Uani 1 1 d . . .
H59 H -0.0311 -0.2715 -0.4144 0.063 Uiso 1 1 calc R U .
C60 C -0.03270(13) -0.31647(9) -0.3740(3) 0.0563(12) Uani 1 1 d . . .
C61 C 0.27431(12) -0.07138(11) 0.38792(19) 0.0512(11) Uani 1 1 d . . .
C62 C -0.07736(14) -0.32148(11) -0.3977(3) 0.0674(15) Uani 1 1 d . . .
C63 C 0.31859(13) -0.07732(14) 0.4132(2) 0.0666(15) Uani 1 1 d . . .
C64 C 0.23823(16) -0.03108(17) -0.1735(3) 0.0686(15) Uani 1 1 d D . .
C65 C 0.19746(13) -0.20518(8) 0.1893(2) 0.0417(8) Uani 1 1 d . . .
H65 H 0.1709 -0.2142 0.1772 0.063 Uiso 1 1 calc R U .
H65A H 0.2043 -0.2010 0.2453 0.063 Uiso 1 1 calc R U .
H65B H 0.2163 -0.2203 0.1741 0.063 Uiso 1 1 calc R U .
C66 C 0.10688(12) -0.21903(7) -0.2783(2) 0.0455(10) Uani 1 1 d . . .
C67 C 0.32668(15) -0.03036(18) 0.1606(3) 0.0779(19) Uani 1 1 d D . .
C68 C 0.26275(16) -0.03177(16) 0.2057(3) 0.0677(15) Uani 1 1 d . . .
C70 C 0.05130(15) -0.18701(8) -0.3269(3) 0.0659(16) Uani 1 1 d . . .
C71 C -0.00372(18) -0.15167(10) -0.3360(3) 0.089(2) Uani 1 1 d . . .
H71 H -0.0139 -0.1314 -0.3260 0.107 Uiso 1 1 calc R U .
C72 C -0.01340(14) -0.20387(9) -0.3885(3) 0.0607(14) Uani 1 1 d . . .
H72 H -0.0303 -0.2198 -0.4145 0.073 Uiso 1 1 calc R U .
C73 C -0.02949(17) -0.17498(10) -0.3739(3) 0.0797(19) Uani 1 1 d . . .
C74 C -0.07415(17) -0.16876(13) -0.3979(3) 0.083(2) Uani 1 1 d . . .
C75 C 0.03615(18) -0.15761(9) -0.3129(3) 0.090(2) Uani 1 1 d . . .
H75 H 0.0530 -0.1415 -0.2876 0.108 Uiso 1 1 calc R U .
C76 C -0.0809(2) -0.16150(18) -0.4869(4) 0.119(3) Uani 1 1 d . . .
H76 H -0.0726 -0.1798 -0.5147 0.179 Uiso 1 1 calc R U .
H76A H -0.0655 -0.1428 -0.4963 0.179 Uiso 1 1 calc R U .
H76B H -0.1089 -0.1574 -0.5058 0.179 Uiso 1 1 calc R U .
C77 C 0.49276(11) -0.09176(10) 0.1595(2) 0.0469(9) Uani 1 1 d . . .
H77 H 0.4927 -0.1106 0.1263 0.070 Uiso 1 1 calc R U .
H77A H 0.5005 -0.0979 0.2142 0.070 Uiso 1 1 calc R U .
H77B H 0.5115 -0.0761 0.1461 0.070 Uiso 1 1 calc R U .
C78 C 0.42209(12) -0.09935(10) 0.1767(2) 0.0473(9) Uani 1 1 d . . .
H78 H 0.3951 -0.0917 0.1594 0.071 Uiso 1 1 calc R U .
H78A H 0.4280 -0.0998 0.2338 0.071 Uiso 1 1 calc R U .
H78B H 0.4247 -0.1208 0.1564 0.071 Uiso 1 1 calc R U .
C79 C -0.00762(13) -0.34062(10) -0.3383(3) 0.0574(12) Uani 1 1 d . . .
H79 H -0.0184 -0.3607 -0.3287 0.069 Uiso 1 1 calc R U .
C80 C 0.17556(18) -0.0271(3) -0.1306(5) 0.161(5) Uani 1 1 d . U .
C81 C 0.1944(3) -0.0371(3) 0.1414(6) 0.1418(18) Uani 1 1 d D . .
C82 C 0.2238(3) -0.0204(2) 0.1944(3) 0.124(3) Uani 1 1 d . . .
C83 C 0.34611(17) -0.0303(2) 0.0221(6) 0.128(4) Uani 1 1 d D . .
C84 C -0.09984(17) -0.29036(15) -0.3936(4) 0.099(2) Uani 1 1 d . . .
H84 H -0.1280 -0.2949 -0.3991 0.149 Uiso 1 1 calc R U .
H84A H -0.0953 -0.2762 -0.4357 0.149 Uiso 1 1 calc R U .
H84B H -0.0906 -0.2800 -0.3433 0.149 Uiso 1 1 calc R U .
C86 C 0.2445(3) -0.0584(3) -0.1272(6) 0.144(4) Uani 1 1 d D . .
C87 C 0.2066(3) -0.01339(19) -0.1769(3) 0.145(4) Uani 1 1 d D . .
C88 C 0.1739(3) -0.0570(2) -0.0038(6) 0.1418(18) Uani 1 1 d D U .
C89 C 0.3256(3) -0.0587(2) 0.0354(5) 0.141(5) Uani 1 1 d D . .
C91 C 0.1847(3) -0.0529(2) -0.0851(7) 0.233(7) Uani 1 1 d D U .
C92 C -0.08485(19) -0.33364(19) -0.4819(4) 0.106(2) Uani 1 1 d . . .
H92 H -0.1131 -0.3375 -0.4988 0.159 Uiso 1 1 calc R U .
H92A H -0.0704 -0.3535 -0.4848 0.159 Uiso 1 1 calc R U .
H92B H -0.0759 -0.3177 -0.5158 0.159 Uiso 1 1 calc R U .
C93 C 0.2542(3) -0.0622(3) 0.1474(7) 0.237(10) Uani 1 1 d D . .
C95 C 0.3178(3) -0.0547(2) 0.1193(9) 0.233(9) Uani 1 1 d D . .
C96 C 0.10670(7) -0.02880(6) 0.22548(14) 0.0196(5) Uani 1 1 d . . .
C97 C -0.0928(2) -0.3471(2) -0.3441(5) 0.131(4) Uani 1 1 d . . .
H97 H -0.1216 -0.3478 -0.3559 0.197 Uiso 1 1 calc R U .
H97A H -0.0842 -0.3414 -0.2893 0.197 Uiso 1 1 calc R U .
H97B H -0.0822 -0.3681 -0.3539 0.197 Uiso 1 1 calc R U .
C100 C 0.0893(5) 0.2626(4) -0.0634(7) 0.209(7) Uiso 1 1 d D . .
C98 C 0.01358(18) 0.2788(2) 0.1907(3) 0.105(3) Uani 1 1 d DG . .
C103 C 0.0158(3) 0.30636(17) 0.1478(4) 0.165(5) Uani 1 1 d DG . .
C102 C -0.0173(4) 0.31735(14) 0.0974(5) 0.44(2) Uani 1 1 d DG . .
C104 C -0.0526(3) 0.3008(3) 0.0900(4) 0.282(12) Uani 1 1 d G . .
C153 C -0.05477(16) 0.2732(3) 0.1330(5) 0.368(18) Uani 1 1 d G . .
C101 C -0.0217(2) 0.2622(2) 0.1834(4) 0.190(6) Uani 1 1 d DG . .
C105 C 0.0963(2) 0.2745(3) 0.0108(8) 0.246(10) Uani 1 1 d D . .
C107 C 0.0541(4) 0.3165(3) 0.0475(9) 0.315(10) Uani 1 1 d D U .
C109 C 0.26993(8) 0.03570(8) -0.35417(15) 0.0260(5) Uani 1 1 d . . .
C110 C 0.22910(9) 0.04173(8) -0.37627(16) 0.0309(6) Uani 1 1 d . . .
H110 H 0.2126 0.0257 -0.4029 0.037 Uiso 1 1 calc R U .
C111 C 0.21245(9) 0.07067(8) -0.35988(17) 0.0330(7) Uani 1 1 d . . .
C112 C 0.16801(10) 0.07673(10) -0.38455(19) 0.0411(8) Uani 1 1 d . . .
C113 C 0.15884(12) 0.08321(13) -0.4711(2) 0.0577(12) Uani 1 1 d . . .
H113 H 0.1650 0.0643 -0.4995 0.087 Uiso 1 1 calc R U .
H114 H 0.1747 0.1012 -0.4835 0.087 Uiso 1 1 calc R U .
H115 H 0.1308 0.0883 -0.4864 0.087 Uiso 1 1 calc R U .
C114 C 0.14482(12) 0.04684(15) -0.3695(4) 0.0815(19) Uani 1 1 d . . .
H116 H 0.1166 0.0514 -0.3813 0.122 Uiso 1 1 calc R U .
H117 H 0.1522 0.0406 -0.3147 0.122 Uiso 1 1 calc R U .
H118 H 0.1509 0.0295 -0.4029 0.122 Uiso 1 1 calc R U .
C115 C 0.15409(15) 0.10479(18) -0.3416(4) 0.100(3) Uani 1 1 d . . .
H119 H 0.1661 0.1244 -0.3568 0.150 Uiso 1 1 calc R U .
H120 H 0.1618 0.1016 -0.2853 0.150 Uiso 1 1 calc R U .
H121 H 0.1254 0.1065 -0.3550 0.150 Uiso 1 1 calc R U .
O12 O 0.33409(6) -0.05756(5) -0.29125(12) 0.0306(5) Uani 1 1 d . . .
C116 C 0.29357(8) 0.05974(8) -0.31607(16) 0.0289(6) Uani 1 1 d . . .
C117 C 0.27764(10) 0.08891(8) -0.3013(2) 0.0391(8) Uani 1 1 d . . .
H122 H 0.2942 0.1054 -0.2769 0.047 Uiso 1 1 calc R U .
C118 C 0.23753(11) 0.09382(9) -0.32227(19) 0.0398(8) Uani 1 1 d . . .
H123 H 0.2268 0.1137 -0.3105 0.048 Uiso 1 1 calc R U .
C119 C -0.0888(2) -0.13892(18) -0.3576(5) 0.122(3) Uani 1 1 d . . .
H124 H -0.1175 -0.1373 -0.3722 0.183 Uiso 1 1 calc R U .
H125 H -0.0766 -0.1197 -0.3746 0.183 Uiso 1 1 calc R U .
H126 H -0.0815 -0.1411 -0.3010 0.183 Uiso 1 1 calc R U .
C120 C 0.2680(4) -0.08193(12) 0.0319(7) 0.198(8) Uani 1 1 d D . .
C121 C 0.2320(3) -0.08172(12) -0.0027(5) 0.154(5) Uani 1 1 d D U .
C122 C -0.0978(2) -0.19767(19) -0.3844(6) 0.153(5) Uani 1 1 d . . .
H127 H -0.0920 -0.2151 -0.4180 0.229 Uiso 1 1 calc R U .
H128 H -0.1259 -0.1926 -0.3967 0.229 Uiso 1 1 calc R U .
H129 H -0.0909 -0.2042 -0.3297 0.229 Uiso 1 1 calc R U .
C123 C 0.0987(4) 0.2231(4) -0.0151(13) 0.285(5) Uani 1 1 d D . .
C124 C 0.0756(3) 0.1927(3) 0.0742(10) 0.285(5) Uani 1 1 d D . .
C127 C -0.0868(2) 0.2320(3) 0.0617(9) 0.299(10) Uani 1 1 d D U .
C128 C 0.0468(4) 0.1821(3) 0.1044(9) 0.285(5) Uani 1 1 d D . .
O13 O 0.09460(6) -0.05761(5) 0.19368(11) 0.0269(4) Uani 1 1 d . . .
O14 O 0.15290(7) -0.05751(5) 0.31436(12) 0.0318(5) Uani 1 1 d . . .
C130 C 0.13779(8) -0.02869(7) 0.28903(14) 0.0220(5) Uani 1 1 d . . .
C131 C 0.09026(9) -0.08967(6) 0.08287(17) 0.0270(6) Uani 1 1 d . . .
H131 H 0.1009 -0.1066 0.1163 0.032 Uiso 1 1 calc R U .
C132 C 0.08337(8) -0.06025(7) 0.11339(15) 0.0230(5) Uani 1 1 d . . .
C133 C 0.19354(10) -0.05989(8) 0.34135(16) 0.0328(7) Uani 1 1 d . . .
C134 C 0.20909(13) -0.08969(9) 0.3293(2) 0.0484(10) Uani 1 1 d . . .
H134 H 0.1925 -0.1062 0.3054 0.058 Uiso 1 1 calc R U .
C135 C 0.24870(14) -0.09480(11) 0.3524(2) 0.0603(13) Uani 1 1 d . . .
H135 H 0.2591 -0.1152 0.3437 0.072 Uiso 1 1 calc R U .
C136 C 0.32556(16) -0.08731(19) 0.4990(3) 0.096(2) Uani 1 1 d . . .
H136 H 0.3095 -0.1061 0.5051 0.143 Uiso 1 1 calc R U .
H137 H 0.3182 -0.0698 0.5307 0.143 Uiso 1 1 calc R U .
H138 H 0.3534 -0.0924 0.5162 0.143 Uiso 1 1 calc R U .
C137 C 0.34264(15) -0.04673(19) 0.4078(4) 0.100(2) Uani 1 1 d . . .
H139 H 0.3708 -0.0515 0.4219 0.150 Uiso 1 1 calc R U .
H140 H 0.3355 -0.0307 0.4436 0.150 Uiso 1 1 calc R U .
H141 H 0.3370 -0.0385 0.3544 0.150 Uiso 1 1 calc R U .
C138 C 0.3325(2) -0.1032(2) 0.3636(5) 0.159(5) Uani 1 1 d . . .
H142 H 0.3279 -0.0965 0.3089 0.238 Uiso 1 1 calc R U .
H143 H 0.3607 -0.1069 0.3812 0.238 Uiso 1 1 calc R U .
H144 H 0.3180 -0.1229 0.3686 0.238 Uiso 1 1 calc R U .
C139 C 0.3538(2) 0.0000 0.0713(9) 0.172(8) Uani 1 2 d DS TU P
C140 C 0.3447(3) 0.0000 0.1315(7) 0.202(10) Uani 1 2 d DS TU P
C141 C 0.1546(2) -0.0301(3) 0.0091(6) 0.1418(18) Uani 1 1 d D . .
C142 C 0.2203(4) -0.0692(3) -0.0856(8) 0.252(9) Uani 1 1 d D U .
C143 C 0.2808(4) -0.0693(3) 0.1202(11) 0.288(13) Uani 1 1 d D . .
C145 C 0.2117(2) -0.0613(3) 0.1201(7) 0.1418(18) Uani 1 1 d D . .
C99 C 0.0120(2) 0.2177(2) 0.1875(3) 0.126(4) Uani 1 1 d DG . .
C108 C 0.0228(2) 0.1918(2) 0.1464(5) 0.218(7) Uani 1 1 d DG U .
C151 C -0.0054(4) 0.17609(11) 0.0927(5) 0.278(10) Uani 1 1 d DG U .
C129 C -0.0442(3) 0.1863(2) 0.0800(5) 0.354(17) Uani 1 1 d DG . .
C154 C -0.05499(16) 0.2122(3) 0.1211(5) 0.269(10) Uani 1 1 d G U .
C126 C -0.0269(2) 0.22790(19) 0.1748(4) 0.220(9) Uani 1 1 d DG . .
C155 C 0.0498(4) 0.3085(2) 0.1148(7) 0.275(10) Uani 1 1 d D U .
C156 C 0.0717(4) 0.1891(3) -0.0043(9) 0.285(5) Uani 1 1 d D . .
C157 C 0.0752(3) 0.3038(3) 0.0030(8) 0.256(9) Uani 1 1 d D U .
C158 C 0.0159(3) 0.1662(3) 0.0257(9) 0.285(5) Uani 1 1 d D . .
C159 C 0.0159(4) 0.32816(19) -0.0104(11) 0.334(16) Uani 1 1 d D . .
C160 C 0.2013(2) -0.0723(3) 0.0391(6) 0.1418(18) Uani 1 1 d D U .
C162 C 0.3336(2) -0.0187(3) -0.0588(6) 0.230(10) Uani 1 1 d D . .
C163 C 0.2996(3) -0.0709(3) -0.0165(10) 0.225(10) Uani 1 1 d D . .
C164 C 0.3007(4) -0.0334(4) -0.1144(7) 0.298(14) Uani 1 1 d D . .
C165 C 0.2851(4) -0.0619(2) -0.0805(7) 0.250(12) Uani 1 1 d D . .
C166 C 0.2751(3) -0.0202(2) -0.1635(4) 0.125(3) Uani 1 1 d D . .
C170 C 0.1657(2) -0.01668(19) 0.0937(5) 0.1418(18) Uani 1 1 d D . .
C171 C 0.2983(3) -0.01262(18) 0.2094(3) 0.157(4) Uani 1 1 d D . .
C173 C 0.1578(2) 0.0000 -0.1012(5) 0.161(5) Uani 1 2 d DS TU P
C175 C 0.14863(18) 0.0000 -0.0376(7) 0.137(5) Uani 1 2 d S T P
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'
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
C2 C1 C6 120.0 . .
C2 C1 C105 106.5(6) . .
C6 C1 C105 122.5(6) . .
C1 C2 C3 120.0 . .
C1 C2 C124 159.5(5) . .
C3 C2 C124 51.6(7) . .
C1 C2 C123 101.6(7) . .
C3 C2 C123 128.6(8) . .
C124 C2 C123 78.8(7) . .
C124 C3 C4 153.2(7) . .
C124 C3 C2 76.7(9) . .
C4 C3 C2 120.0 . .
C124 C3 C128 49.3(6) . .
C4 C3 C128 106.4(7) . .
C2 C3 C128 123.2(8) . .
C124 C3 C108 87.7(7) . .
C4 C3 C108 67.4(5) . .
C2 C3 C108 149.0(4) . .
C128 C3 C108 39.0(5) . .
C5 C4 C3 120.0 . .
C5 C4 C99 111.2(6) . .
C3 C4 C99 116.0(6) . .
C5 C4 C108 147.3(4) . .
C3 C4 C108 71.6(5) . .
C99 C4 C108 45.1(3) . .
C4 C5 C6 120.0 . .
C4 C5 C98 114.6(5) . .
C6 C5 C98 112.6(5) . .
C5 C6 C1 120.0 . .
C5 C6 C155 103.9(6) . .
C1 C6 C155 123.1(6) . .
O4 P1 C10 113.42(10) . 6
O4 P1 C10 113.43(10) . .
C10 P1 C10 113.84(18) 6 .
O4 P1 C7 116.37(16) . .
C10 P1 C7 99.12(10) 6 .
C10 P1 C7 99.12(10) . .
O1 P2 C12 112.97(10) . .
O1 P2 C12 112.98(10) . 6
C12 P2 C12 114.00(18) . 6
O1 P2 C33 116.82(17) . .
C12 P2 C33 99.37(11) . .
C12 P2 C33 99.37(11) 6 .
O3 P3 C14 112.89(12) . .
O3 P3 C25 116.53(14) . .
C14 P3 C25 99.22(13) . .
O3 P3 C13 113.39(12) . .
C14 P3 C13 114.25(14) . .
C25 P3 C13 99.13(13) . .
O6 P4 C17 115.19(17) . .
O6 P4 C41 113.17(10) . 6
C17 P4 C41 99.51(11) . 6
O6 P4 C41 113.17(10) . .
C17 P4 C41 99.51(11) . .
C41 P4 C41 114.8(2) 6 .
O8 P5 C11 115.69(18) . .
O8 P5 C109 113.46(10) . 6
C11 P5 C109 99.37(11) . 6
O8 P5 C109 113.46(10) . .
C11 P5 C109 99.37(11) . .
C109 P5 C109 113.95(19) 6 .
O10 P6 C52 113.27(19) . .
O10 P6 C49 113.50(18) . .
C52 P6 C49 114.4(2) . .
O10 P6 C46 115.1(2) . .
C52 P6 C46 99.34(17) . .
C49 P6 C46 99.65(16) . .
C9 O2 C27 119.9(2) . .
C96 C7 C96 120.3(3) 6 .
C96 C7 P1 119.74(16) 6 .
C96 C7 P1 119.74(16) . .
C30 C8 C10 121.9(2) . .
C30 C8 H8 119.0 . .
C10 C8 H8 119.0 . .
C26 O5 C19 119.6(2) . .
O2 C9 C33 123.3(2) . .
O2 C9 C31 117.5(2) . .
C33 C9 C31 119.1(3) . .
C132 C10 C8 118.3(2) . .
C132 C10 P1 117.8(2) . .
C8 C10 P1 123.5(2) . .
C31 C11 C31 119.9(3) . 6
C31 C11 P5 120.05(16) . .
C31 C11 P5 120.05(16) 6 .
C27 C12 C22 118.6(3) . .
C27 C12 P2 117.4(2) . .
C22 C12 P2 123.6(2) . .
C19 C13 C15 117.9(2) . .
C19 C13 P3 118.4(2) . .
C15 C13 P3 123.5(2) . .
C24 C14 C16 117.6(3) . .
C24 C14 P3 118.1(2) . .
C16 C14 P3 124.0(2) . .
C23 C15 C13 122.6(2) . .
C23 C15 H15 118.7 . .
C13 C15 H15 118.7 . .
C28 C16 C14 122.9(3) . .
C28 C16 H16 118.6 . .
C14 C16 H16 118.6 . .
C130 C17 C130 120.0(3) . 6
C130 C17 P4 119.84(16) . .
C130 C17 P4 119.84(16) 6 .
C42 C18 C22 118.0(3) . .
C42 C18 C37 120.7(3) . .
C22 C18 C37 121.3(3) . .
C38 O7 C24 119.4(2) . .
O5 C19 C29 114.8(2) . .
O5 C19 C13 124.3(2) . .
C29 C19 C13 120.9(3) . .
C30 C20 C43 110.7(2) . .
C30 C20 C44 112.0(2) . .
C43 C20 C44 107.4(3) . .
C30 C20 C45 107.9(2) . .
C43 C20 C45 110.3(2) . .
C44 C20 C45 108.5(2) . .
C131 C21 C30 122.8(3) . .
C131 C21 H21 118.6 . .
C30 C21 H21 118.6 . .
C18 C22 C12 121.3(3) . .
C18 C22 H22 119.4 . .
C12 C22 H22 119.4 . .
C15 C23 C32 117.3(3) . .
C15 C23 C34 121.8(3) . .
C32 C23 C34 120.8(3) . .
O7 C24 C39 115.0(3) . .
O7 C24 C14 124.1(3) . .
C39 C24 C14 120.9(3) . .
C38 C25 C26 119.6(3) . .
C38 C25 P3 120.1(2) . .
C26 C25 P3 120.1(2) . .
O5 C26 C25 123.2(2) . .
O5 C26 C48 116.6(3) . .
C25 C26 C48 120.1(3) . .
C36 C27 O2 115.0(2) . .
C36 C27 C12 120.2(3) . .
O2 C27 C12 124.8(3) . .
C16 C28 C35 116.8(3) . .
C16 C28 C40 122.1(3) . .
C35 C28 C40 121.1(3) . .
C32 C29 C19 119.5(3) . .
C32 C29 H29 120.3 . .
C19 C29 H29 120.3 . .
C21 C30 C8 116.9(2) . .
C21 C30 C20 121.9(2) . .
C8 C30 C20 121.2(2) . .
O12 C31 C11 123.0(2) . .
O12 C31 C9 116.5(3) . .
C11 C31 C9 120.4(3) . .
C48 O9 C50 119.6(3) . .
C29 C32 C23 121.5(3) . .
C29 C32 H32 119.3 . .
C23 C32 H32 119.3 . .
C9 C33 C9 120.8(3) 6 .
C9 C33 P2 119.42(17) 6 .
C9 C33 P2 119.42(17) . .
C47 C34 C53 107.9(3) . .
C47 C34 C55 109.4(3) . .
C53 C34 C55 109.4(3) . .
C47 C34 C23 110.9(3) . .
C53 C34 C23 110.5(3) . .
C55 C34 C23 108.8(3) . .
C39 C35 C28 121.8(3) . .
C39 C35 H35 119.1 . .
C28 C35 H35 119.1 . .
C27 C36 C42 119.9(3) . .
C27 C36 H36 120.1 . .
C42 C36 H36 120.1 . .
C78 C37 C18 111.0(3) . .
C78 C37 C54 106.9(3) . .
C18 C37 C54 111.2(2) . .
C78 C37 C77 110.4(3) . .
C18 C37 C77 107.6(3) . .
C54 C37 C77 109.8(3) . .
O7 C38 C25 122.9(3) . .
O7 C38 C66 116.4(3) . .
C25 C38 C66 120.6(3) . .
C35 C39 C24 119.8(3) . .
C35 C39 H39 120.1 . .
C24 C39 H39 120.1 . .
C65 C40 C58 109.1(3) . .
C65 C40 C56 108.2(3) . .
C58 C40 C56 109.2(3) . .
C65 C40 C28 111.4(3) . .
C58 C40 C28 108.9(3) . .
C56 C40 C28 110.0(3) . .
C133 C41 C51 118.8(3) . .
C133 C41 P4 116.9(2) . .
C51 C41 P4 124.1(3) . .
C18 C42 C36 122.0(3) . .
C18 C42 H42 119.0 . .
C36 C42 H42 119.0 . .
C20 C43 H43 109.5 . .
C20 C43 H43A 109.5 . .
H43 C43 H43A 109.5 . .
C20 C43 H43B 109.5 . .
H43 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C20 C44 H44 109.5 . .
C20 C44 H44A 109.5 . .
H44 C44 H44A 109.5 . .
C20 C44 H44B 109.5 . .
H44 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C66 O11 C70 119.7(3) . .
C20 C45 H45 109.5 . .
C20 C45 H45A 109.5 . .
H45 C45 H45A 109.5 . .
C20 C45 H45B 109.5 . .
H45 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C66 C46 C48 119.6(3) . .
C66 C46 P6 120.3(2) . .
C48 C46 P6 119.7(2) . .
C34 C47 H47 109.5 . .
C34 C47 H47A 109.5 . .
H47 C47 H47A 109.5 . .
C34 C47 H47B 109.5 . .
H47 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O9 C48 C26 117.2(3) . .
O9 C48 C46 122.6(3) . .
C26 C48 C46 120.1(3) . .
C50 C49 C59 117.0(3) . .
C50 C49 P6 118.0(3) . .
C59 C49 P6 124.9(3) . .
O9 C50 C57 115.2(3) . .
O9 C50 C49 124.4(3) . .
C57 C50 C49 120.5(4) . .
C61 C51 C41 121.9(4) . .
C61 C51 H51 119.1 . .
C41 C51 H51 119.1 . .
C70 C52 C72 116.9(4) . .
C70 C52 P6 118.5(4) . .
C72 C52 P6 124.5(3) . .
C34 C53 H53 109.5 . .
C34 C53 H53A 109.5 . .
H53 C53 H53A 109.5 . .
C34 C53 H53B 109.5 . .
H53 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C37 C54 H54 109.5 . .
C37 C54 H54A 109.5 . .
H54 C54 H54A 109.5 . .
C37 C54 H54B 109.5 . .
H54 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C34 C55 H55 109.5 . .
C34 C55 H55A 109.5 . .
H55 C55 H55A 109.5 . .
C34 C55 H55B 109.5 . .
H55 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C40 C56 H56 109.5 . .
C40 C56 H56A 109.5 . .
H56 C56 H56A 109.5 . .
C40 C56 H56B 109.5 . .
H56 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C79 C57 C50 121.0(4) . .
C79 C57 H57 119.5 . .
C50 C57 H57 119.5 . .
C40 C58 H58 109.5 . .
C40 C58 H58A 109.5 . .
H58 C58 H58A 109.5 . .
C40 C58 H58B 109.5 . .
H58 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C60 C59 C49 123.6(3) . .
C60 C59 H59 118.2 . .
C49 C59 H59 118.2 . .
C59 C60 C79 116.5(4) . .
C59 C60 C62 121.5(4) . .
C79 C60 C62 121.9(4) . .
C51 C61 C135 116.9(3) . .
C51 C61 C63 120.8(4) . .
C135 C61 C63 122.3(4) . .
C84 C62 C92 109.3(5) . .
C84 C62 C60 111.3(4) . .
C92 C62 C60 107.1(5) . .
C84 C62 C97 109.1(6) . .
C92 C62 C97 108.8(5) . .
C60 C62 C97 111.3(4) . .
C138 C63 C136 110.4(6) . .
C138 C63 C61 110.7(4) . .
C136 C63 C61 107.5(4) . .
C138 C63 C137 109.4(6) . .
C136 C63 C137 107.2(5) . .
C61 C63 C137 111.5(4) . .
C87 C64 C166 125.2(8) . .
C87 C64 C86 122.1(8) . .
C166 C64 C86 99.3(7) . .
C40 C65 H65 109.5 . .
C40 C65 H65A 109.5 . .
H65 C65 H65A 109.5 . .
C40 C65 H65B 109.5 . .
H65 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
O11 C66 C46 123.0(3) . .
O11 C66 C38 117.3(3) . .
C46 C66 C38 119.7(3) . .
C95 C67 C140 123.8(9) . .
C95 C67 C171 125.2(9) . .
C140 C67 C171 96.3(7) . .
C82 C68 C171 126.4(7) . .
C82 C68 C93 96.7(6) . .
C171 C68 C93 121.2(7) . .
O11 C70 C75 113.9(3) . .
O11 C70 C52 124.7(4) . .
C75 C70 C52 121.4(4) . .
C75 C71 C73 121.6(4) . .
C75 C71 H71 119.2 . .
C73 C71 H71 119.2 . .
C73 C72 C52 123.0(4) . .
C73 C72 H72 118.5 . .
C52 C72 H72 118.5 . .
C72 C73 C71 117.3(5) . .
C72 C73 C74 121.0(4) . .
C71 C73 C74 121.8(4) . .
C122 C74 C73 111.4(4) . .
C122 C74 C76 108.9(6) . .
C73 C74 C76 105.6(6) . .
C122 C74 C119 110.4(7) . .
C73 C74 C119 113.6(4) . .
C76 C74 C119 106.7(5) . .
C70 C75 C71 119.9(4) . .
C70 C75 H75 120.1 . .
C71 C75 H75 120.1 . .
C74 C76 H76 109.5 . .
C74 C76 H76A 109.5 . .
H76 C76 H76A 109.5 . .
C74 C76 H76B 109.5 . .
H76 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C37 C77 H77 109.5 . .
C37 C77 H77A 109.5 . .
H77 C77 H77A 109.5 . .
C37 C77 H77B 109.5 . .
H77 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C37 C78 H78 109.5 . .
C37 C78 H78A 109.5 . .
H78 C78 H78A 109.5 . .
C37 C78 H78B 109.5 . .
H78 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C57 C79 C60 121.3(4) . .
C57 C79 H79 119.3 . .
C60 C79 H79 119.3 . .
C91 C80 C173 120.0(9) . .
C91 C80 C87 119.3(7) . .
C173 C80 C87 105.6(10) . .
C145 C81 C82 105.4(9) . .
C145 C81 C170 127.9(11) . .
C82 C81 C170 114.4(10) . .
C68 C82 C81 118.3(8) . .
C68 C82 C82 109.9(4) . 6
C81 C82 C82 119.5(6) . 6
C89 C83 C162 111.3(7) . .
C89 C83 C139 130.2(9) . .
C162 C83 C139 104.4(9) . .
C62 C84 H84 109.5 . .
C62 C84 H84A 109.5 . .
H84 C84 H84A 109.5 . .
C62 C84 H84B 109.5 . .
H84 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C142 C86 C64 124.7(12) . .
C142 C86 C165 107.3(12) . .
C64 C86 C165 115.5(10) . .
C87 C87 C64 124.5(5) 6 .
C87 C87 C80 111.6(5) 6 .
C64 C87 C80 114.2(8) . .
C160 C88 C141 131.5(11) . .
C160 C88 C91 108.7(9) . .
C141 C88 C91 105.5(9) . .
C163 C89 C83 122.1(10) . .
C163 C89 C95 120.0(12) . .
C83 C89 C95 103.9(8) . .
C80 C91 C142 120.1(11) . .
C80 C91 C88 124.2(10) . .
C142 C91 C88 107.8(10) . .
C62 C92 H92 109.5 . .
C62 C92 H92A 109.5 . .
H92 C92 H92A 109.5 . .
C62 C92 H92B 109.5 . .
H92 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C143 C93 C145 134.9(16) . .
C143 C93 C68 113.2(14) . .
C145 C93 C68 104.1(8) . .
C67 C95 C143 118.3(16) . .
C67 C95 C89 124.3(11) . .
C143 C95 C89 105.9(11) . .
O13 C96 C7 122.8(2) . .
O13 C96 C130 117.4(2) . .
C7 C96 C130 119.7(2) . .
C62 C97 H97 109.5 . .
C62 C97 H97A 109.5 . .
H97 C97 H97A 109.5 . .
C62 C97 H97B 109.5 . .
H97 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C127 C100 C105 110.1(13) 2 .
C127 C100 C153 104.4(14) 2 2
C105 C100 C153 126.5(13) . 2
C127 C100 C123 26.9(11) 2 .
C105 C100 C123 85.0(11) . .
C153 C100 C123 129.3(14) 2 .
C103 C98 C101 120.0 . .
C103 C98 C5 101.3(6) . .
C101 C98 C5 123.7(6) . .
C98 C103 C102 120.0 . .
C98 C103 C155 114.0(8) . .
C102 C103 C155 111.9(8) . .
C103 C102 C104 120.0 . .
C103 C102 C159 122.4(8) . 2
C104 C102 C159 103.3(8) . 2
C153 C104 C102 120.0 . .
C153 C104 C157 121.7(9) . 2
C102 C104 C157 107.5(9) . 2
C104 C153 C101 120.0 . .
C104 C153 C100 85.9(9) . 2
C101 C153 C100 143.3(9) . 2
C153 C101 C98 120.0 . .
C153 C101 C126 101.1(7) . .
C98 C101 C126 126.5(7) . .
C100 C105 C157 103.1(12) . .
C100 C105 C1 138.6(10) . .
C157 C105 C1 105.0(8) . .
C155 C107 C157 129.4(16) . .
C155 C107 C159 116.9(12) . .
C157 C107 C159 104.0(12) . .
C116 C109 C110 118.1(3) . .
C116 C109 P5 117.8(2) . .
C110 C109 P5 123.9(2) . .
C111 C110 C109 121.7(3) . .
C111 C110 H110 119.1 . .
C109 C110 H110 119.1 . .
C118 C111 C110 117.6(3) . .
C118 C111 C112 121.6(3) . .
C110 C111 C112 120.9(3) . .
C113 C112 C115 108.9(4) . .
C113 C112 C114 107.1(4) . .
C115 C112 C114 109.3(5) . .
C113 C112 C111 109.3(3) . .
C115 C112 C111 112.2(3) . .
C114 C112 C111 109.9(3) . .
C112 C113 H113 109.5 . .
C112 C113 H114 109.5 . .
H113 C113 H114 109.5 . .
C112 C113 H115 109.5 . .
H113 C113 H115 109.5 . .
H114 C113 H115 109.5 . .
C112 C114 H116 109.5 . .
C112 C114 H117 109.5 . .
H116 C114 H117 109.5 . .
C112 C114 H118 109.5 . .
H116 C114 H118 109.5 . .
H117 C114 H118 109.5 . .
C112 C115 H119 109.5 . .
C112 C115 H120 109.5 . .
H119 C115 H120 109.5 . .
C112 C115 H121 109.5 . .
H119 C115 H121 109.5 . .
H120 C115 H121 109.5 . .
C31 O12 C116 119.6(2) . 6
C117 C116 C109 120.8(3) . .
C117 C116 O12 114.2(3) . 6
C109 C116 O12 124.9(3) . 6
C118 C117 C116 119.6(3) . .
C118 C117 H122 120.2 . .
C116 C117 H122 120.2 . .
C117 C118 C111 122.1(3) . .
C117 C118 H123 118.9 . .
C111 C118 H123 118.9 . .
C74 C119 H124 109.5 . .
C74 C119 H125 109.5 . .
H124 C119 H125 109.5 . .
C74 C119 H126 109.5 . .
H124 C119 H126 109.5 . .
H125 C119 H126 109.5 . .
C121 C120 C163 117.1(11) . .
C121 C120 C143 121.6(12) . .
C163 C120 C143 108.6(10) . .
C120 C121 C160 120.2(10) . .
C120 C121 C142 121.3(11) . .
C160 C121 C142 106.9(9) . .
C74 C122 H127 109.5 . .
C74 C122 H128 109.5 . .
H127 C122 H128 109.5 . .
C74 C122 H129 109.5 . .
H127 C122 H129 109.5 . .
H128 C122 H129 109.5 . .
C127 C123 C156 106(2) 2 .
C127 C123 C2 132.8(14) 2 .
C156 C123 C2 84.2(9) . .
C127 C123 C100 39.1(12) 2 .
C156 C123 C100 136.9(11) . .
C2 C123 C100 104.2(10) . .
C128 C124 C156 115.4(14) . .
C128 C124 C3 75.6(11) . .
C156 C124 C3 145.1(12) . .
C128 C124 C2 124.4(12) . .
C156 C124 C2 101.7(11) . .
C3 C124 C2 51.7(5) . .
C123 C127 C100 114(2) 2 2
C123 C127 C154 120.2(18) 2 .
C100 C127 C154 123.0(13) 2 .
C108 C128 C124 139.6(14) . .
C108 C128 C3 86.3(10) . .
C124 C128 C3 55.1(10) . .
C108 C128 C158 102.1(9) . .
C124 C128 C158 102.9(12) . .
C3 C128 C158 142.9(10) . .
C108 C128 C151 50.5(5) . .
C124 C128 C151 146.8(12) . .
C3 C128 C151 129.3(7) . .
C158 C128 C151 52.1(6) . .
C96 O13 C132 119.4(2) . .
C130 O14 C133 118.4(2) . .
O14 C130 C17 123.1(2) . .
O14 C130 C96 116.8(2) . .
C17 C130 C96 120.1(3) . .
C132 C131 C21 119.2(3) . .
C132 C131 H131 120.4 . .
C21 C131 H131 120.4 . .
C131 C132 O13 115.0(2) . .
C131 C132 C10 120.8(2) . .
O13 C132 C10 124.2(2) . .
C41 C133 C134 120.5(3) . .
C41 C133 O14 125.7(3) . .
C134 C133 O14 113.8(3) . .
C135 C134 C133 119.2(4) . .
C135 C134 H134 120.4 . .
C133 C134 H134 120.4 . .
C134 C135 C61 122.7(4) . .
C134 C135 H135 118.6 . .
C61 C135 H135 118.6 . .
C63 C136 H136 109.5 . .
C63 C136 H137 109.5 . .
H136 C136 H137 109.5 . .
C63 C136 H138 109.5 . .
H136 C136 H138 109.5 . .
H137 C136 H138 109.5 . .
C63 C137 H139 109.5 . .
C63 C137 H140 109.5 . .
H139 C137 H140 109.5 . .
C63 C137 H141 109.5 . .
H139 C137 H141 109.5 . .
H140 C137 H141 109.5 . .
C63 C138 H142 109.5 . .
C63 C138 H143 109.5 . .
H142 C138 H143 109.5 . .
C63 C138 H144 109.5 . .
H142 C138 H144 109.5 . .
H143 C138 H144 109.5 . .
C140 C139 C83 117.6(6) . 6
C140 C139 C83 117.6(6) . .
C83 C139 C83 112.6(12) 6 .
C139 C140 C67 119.5(5) . .
C139 C140 C67 119.5(5) . 6
C67 C140 C67 111.4(9) . 6
C88 C141 C175 129.8(9) . .
C88 C141 C170 114.5(8) . .
C175 C141 C170 101.4(9) . .
C86 C142 C91 119.1(13) . .
C86 C142 C121 124.8(13) . .
C91 C142 C121 104.2(10) . .
C93 C143 C95 132.8(18) . .
C93 C143 C120 112.2(13) . .
C95 C143 C120 103.0(15) . .
C81 C145 C93 115.1(11) . .
C81 C145 C160 119.2(10) . .
C93 C145 C160 111.3(10) . .
C108 C99 C126 120.0 . .
C108 C99 C4 85.0(7) . .
C126 C99 C4 139.8(6) . .
C128 C108 C99 144.2(9) . .
C128 C108 C151 84.8(10) . .
C99 C108 C151 120.0 . .
C128 C108 C4 95.7(9) . .
C99 C108 C4 49.8(5) . .
C151 C108 C4 151.1(3) . .
C128 C108 C3 54.6(7) . .
C99 C108 C3 90.4(5) . .
C151 C108 C3 131.2(5) . .
C4 C108 C3 41.1(2) . .
C129 C151 C108 120.0 . .
C129 C151 C158 122.7(7) . .
C108 C151 C158 105.6(8) . .
C129 C151 C128 153.7(5) . .
C108 C151 C128 44.7(6) . .
C158 C151 C128 61.4(7) . .
C154 C129 C151 120.0 . .
C154 C129 C156 102.1(9) . 2
C151 C129 C156 127.6(9) . 2
C129 C154 C126 120.0 . .
C129 C154 C127 106.8(8) . .
C126 C154 C127 120.4(7) . .
C154 C126 C99 120.0 . .
C154 C126 C101 126.6(6) . .
C99 C126 C101 101.1(7) . .
C107 C155 C103 130.6(12) . .
C107 C155 C6 109.1(11) . .
C103 C155 C6 108.0(9) . .
C124 C156 C129 146.8(13) . 2
C124 C156 C123 93.5(12) . .
C129 C156 C123 103.8(11) 2 .
C107 C157 C105 130.1(13) . .
C107 C157 C104 113.9(12) . 2
C105 C157 C104 99.7(9) . 2
C158 C158 C151 93.7(14) 2 .
C158 C158 C128 152.6(9) 2 .
C151 C158 C128 66.5(7) . .
C159 C159 C102 117.8(18) 2 2
C159 C159 C107 120(2) 2 .
C102 C159 C107 110.8(13) 2 .
C88 C160 C121 112.2(8) . .
C88 C160 C145 115.7(12) . .
C121 C160 C145 119.7(8) . .
C83 C162 C164 122.6(10) . .
C83 C162 C162 109.3(6) . 6
C164 C162 C162 114.5(8) . 6
C165 C163 C89 131.8(13) . .
C165 C163 C120 112.3(11) . .
C89 C163 C120 102.0(13) . .
C166 C164 C165 112.0(13) . .
C166 C164 C162 128.7(15) . .
C165 C164 C162 111.5(12) . .
C163 C165 C164 120.2(14) . .
C163 C165 C86 137.1(13) . .
C164 C165 C86 94.2(10) . .
C164 C166 C64 118.5(10) . .
C164 C166 C166 116.6(9) . 6
C64 C166 C166 110.1(5) . 6
C170 C170 C81 126.1(6) 6 .
C170 C170 C141 111.1(4) 6 .
C81 C170 C141 110.8(8) . .
C171 C171 C68 123.4(5) 6 .
C171 C171 C67 117.9(4) 6 .
C68 C171 C67 108.1(6) . .
C175 C173 C80 121.9(6) . .
C175 C173 C80 121.9(6) . 6
C80 C173 C80 105.5(12) . 6
C173 C175 C141 117.8(6) . 6
C173 C175 C141 117.8(6) . .
C141 C175 C141 115.1(12) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C105 1.460(13) .
C2 C3 1.3900 .
C2 C124 1.723(17) .
C2 C123 1.85(2) .
C3 C124 1.388(17) .
C3 C4 1.3900 .
C3 C128 1.640(15) .
C3 C108 2.007(12) .
C4 C5 1.3900 .
C4 C99 1.498(9) .
C4 C108 1.954(13) .
C5 C6 1.3900 .
C5 C98 1.534(7) .
C6 C155 1.495(11) .
P1 O4 1.484(3) .
P1 C10 1.788(3) 6
P1 C10 1.788(3) .
P1 C7 1.790(4) .
P2 O1 1.483(3) .
P2 C12 1.792(3) .
P2 C12 1.792(3) 6
P2 C33 1.798(4) .
P3 O3 1.479(2) .
P3 C14 1.783(3) .
P3 C25 1.783(3) .
P3 C13 1.784(3) .
P4 O6 1.488(3) .
P4 C17 1.791(4) .
P4 C41 1.800(3) 6
P4 C41 1.800(3) .
P5 O8 1.469(3) .
P5 C11 1.784(4) .
P5 C109 1.790(3) 6
P5 C109 1.790(3) .
P6 O10 1.472(3) .
P6 C52 1.778(4) .
P6 C49 1.781(4) .
P6 C46 1.786(3) .
O2 C9 1.358(3) .
O2 C27 1.391(3) .
C7 C96 1.396(3) 6
C7 C96 1.396(3) .
C8 C30 1.402(4) .
C8 C10 1.409(4) .
C8 H8 0.9500 .
O5 C26 1.369(3) .
O5 C19 1.385(3) .
C9 C33 1.395(3) .
C9 C31 1.401(3) .
C10 C132 1.401(4) .
C11 C31 1.391(3) .
C11 C31 1.391(3) 6
C12 C27 1.397(4) .
C12 C22 1.415(4) .
C13 C19 1.402(4) .
C13 C15 1.405(4) .
C14 C24 1.402(4) .
C14 C16 1.403(4) .
C15 C23 1.386(4) .
C15 H15 0.9500 .
C16 C28 1.388(4) .
C16 H16 0.9500 .
C17 C130 1.392(3) .
C17 C130 1.393(3) 6
C18 C42 1.383(4) .
C18 C22 1.390(4) .
C18 C37 1.539(4) .
O7 C38 1.378(4) .
O7 C24 1.388(4) .
C19 C29 1.396(4) .
C20 C30 1.528(4) .
C20 C43 1.535(4) .
C20 C44 1.542(4) .
C20 C45 1.554(4) .
C21 C131 1.388(4) .
C21 C30 1.389(4) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C32 1.418(4) .
C23 C34 1.536(4) .
C24 C39 1.394(4) .
C25 C38 1.386(4) .
C25 C26 1.396(4) .
C26 C48 1.398(4) .
C27 C36 1.380(4) .
C28 C35 1.420(4) .
C28 C40 1.535(4) .
C29 C32 1.382(4) .
C29 H29 0.9500 .
C31 O12 1.369(3) .
O9 C48 1.368(4) .
O9 C50 1.382(4) .
C32 H32 0.9500 .
C33 C9 1.395(3) 6
C34 C47 1.522(5) .
C34 C53 1.526(4) .
C34 C55 1.535(5) .
C35 C39 1.367(5) .
C35 H35 0.9500 .
C36 C42 1.386(4) .
C36 H36 0.9500 .
C37 C78 1.531(5) .
C37 C54 1.542(5) .
C37 C77 1.551(5) .
C38 C66 1.404(4) .
C39 H39 0.9500 .
C40 C65 1.523(5) .
C40 C58 1.530(5) .
C40 C56 1.532(4) .
C41 C133 1.383(4) .
C41 C51 1.405(4) .
C42 H42 0.9500 .
C43 H43 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 H44 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
O11 C66 1.369(4) .
O11 C70 1.377(5) .
C45 H45 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 C66 1.391(4) .
C46 C48 1.399(4) .
C47 H47 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C49 C50 1.398(5) .
C49 C59 1.414(6) .
C50 C57 1.384(5) .
C51 C61 1.391(5) .
C51 H51 0.9500 .
C52 C70 1.399(5) .
C52 C72 1.426(6) .
C53 H53 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 H54 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 H55 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C56 H56 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 C79 1.373(6) .
C57 H57 0.9500 .
C58 H58 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 C60 1.389(5) .
C59 H59 0.9500 .
C60 C79 1.406(6) .
C60 C62 1.539(6) .
C61 C135 1.393(7) .
C61 C63 1.535(5) .
C62 C84 1.530(8) .
C62 C92 1.532(8) .
C62 C97 1.580(8) .
C63 C138 1.522(7) .
C63 C136 1.532(7) .
C63 C137 1.543(9) .
C64 C87 1.314(9) .
C64 C166 1.335(9) .
C64 C86 1.397(13) .
C65 H65 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C67 C95 1.259(12) .
C67 C140 1.545(9) .
C67 C171 1.592(11) .
C68 C82 1.408(10) .
C68 C171 1.461(10) .
C68 C93 1.627(15) .
C70 C75 1.380(6) .
C71 C75 1.387(8) .
C71 C73 1.407(6) .
C71 H71 0.9500 .
C72 C73 1.378(6) .
C72 H72 0.9500 .
C73 C74 1.547(7) .
C74 C122 1.506(10) .
C74 C76 1.559(9) .
C74 C119 1.565(8) .
C75 H75 0.9500 .
C76 H76 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C77 H77 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C78 H78 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C79 H79 0.9500 .
C80 C91 1.347(15) .
C80 C173 1.431(10) .
C80 C87 1.562(14) .
C81 C145 1.267(14) .
C81 C82 1.431(12) .
C81 C170 1.456(11) .
C82 C82 1.713(18) 6
C83 C89 1.425(13) .
C83 C162 1.484(12) .
C83 C139 1.533(10) .
C84 H84 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C86 C142 1.282(13) .
C86 C165 1.500(15) .
C87 C87 1.126(16) 6
C88 C160 1.273(12) .
C88 C141 1.351(11) .
C88 C91 1.540(14) .
C89 C163 1.266(14) .
C89 C95 1.544(18) .
C91 C142 1.411(16) .
C92 H92 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C93 C143 1.15(2) .
C93 C145 1.460(12) .
C95 C143 1.421(17) .
C96 O13 1.366(3) .
C96 C130 1.399(3) .
C97 H97 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C100 C127 1.289(14) 2
C100 C105 1.369(13) .
C100 C153 1.61(3) 2
C100 C123 1.87(2) .
C98 C103 1.3900 .
C98 C101 1.3900 .
C103 C102 1.3900 .
C103 C155 1.400(12) .
C102 C104 1.3900 .
C102 C159 1.59(2) 2
C104 C153 1.3900 .
C104 C157 1.677(14) 2
C153 C101 1.3900 .
C153 C100 1.607(16) 2
C101 C126 1.457(10) .
C105 C157 1.424(16) .
C107 C155 1.254(14) .
C107 C157 1.272(15) .
C107 C159 1.59(2) .
C109 C116 1.392(4) .
C109 C110 1.417(4) .
C110 C111 1.397(5) .
C110 H110 0.9500 .
C111 C118 1.387(5) .
C111 C112 1.540(4) .
C112 C113 1.511(5) .
C112 C115 1.520(6) .
C112 C114 1.538(7) .
C113 H113 0.9800 .
C113 H114 0.9800 .
C113 H115 0.9800 .
C114 H116 0.9800 .
C114 H117 0.9800 .
C114 H118 0.9800 .
C115 H119 0.9800 .
C115 H120 0.9800 .
C115 H121 0.9800 .
O12 C116 1.392(3) 6
C116 C117 1.387(5) .
C116 O12 1.392(3) 6
C117 C118 1.384(5) .
C117 H122 0.9500 .
C118 H123 0.9500 .
C119 H124 0.9800 .
C119 H125 0.9800 .
C119 H126 0.9800 .
C120 C121 1.282(13) .
C120 C163 1.566(18) .
C120 C143 1.61(2) .
C121 C160 1.445(13) .
C121 C142 1.525(15) .
C122 H127 0.9800 .
C122 H128 0.9800 .
C122 H129 0.9800 .
C123 C127 0.92(2) 2
C123 C156 1.73(2) .
C124 C128 1.284(14) .
C124 C156 1.359(15) .
C127 C123 0.92(2) 2
C127 C100 1.289(14) 2
C127 C154 1.603(13) .
C128 C108 1.267(13) .
C128 C158 1.717(19) .
C128 C151 1.794(16) .
O13 C132 1.390(3) .
O14 C130 1.361(3) .
O14 C133 1.403(4) .
C131 C132 1.384(4) .
C131 H131 0.9500 .
C133 C134 1.394(5) .
C134 C135 1.373(6) .
C134 H134 0.9500 .
C135 H135 0.9500 .
C136 H136 0.9800 .
C136 H137 0.9800 .
C136 H138 0.9800 .
C137 H139 0.9800 .
C137 H140 0.9800 .
C137 H141 0.9800 .
C138 H142 0.9800 .
C138 H143 0.9800 .
C138 H144 0.9800 .
C139 C140 1.150(16) .
C139 C83 1.533(10) 6
C140 C67 1.545(9) 6
C141 C175 1.498(9) .
C141 C170 1.562(13) .
C145 C160 1.471(15) .
C99 C108 1.3900 .
C99 C126 1.3900 .
C108 C151 1.3900 .
C151 C129 1.3900 .
C151 C158 1.543(14) .
C129 C154 1.3900 .
C129 C156 1.487(15) 2
C154 C126 1.3900 .
C156 C129 1.49(2) 2
C157 C104 1.68(2) 2
C158 C158 1.29(2) 2
C159 C159 1.22(3) 2
C159 C102 1.593(19) 2
C162 C164 1.493(17) .
C162 C162 1.57(2) 6
C163 C165 1.199(17) .
C164 C166 1.248(16) .
C164 C165 1.479(15) .
C166 C166 1.695(19) 6
C170 C170 1.402(16) 6
C171 C171 1.061(15) 6
C173 C175 1.206(13) .
C173 C80 1.431(10) 6
C175 C141 1.498(9) 6
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
C6 C1 C2 C3 0.0 . .
C105 C1 C2 C3 -144.8(5) . .
C6 C1 C2 C124 60(2) . .
C105 C1 C2 C124 -85(2) . .
C6 C1 C2 C123 148.7(6) . .
C105 C1 C2 C123 3.9(6) . .
C1 C2 C3 C124 157.3(6) . .
C123 C2 C3 C124 18.0(7) . .
C1 C2 C3 C4 0.0 . .
C124 C2 C3 C4 -157.3(6) . .
C123 C2 C3 C4 -139.3(6) . .
C1 C2 C3 C128 140.2(6) . .
C124 C2 C3 C128 -17.0(6) . .
C123 C2 C3 C128 1.0(8) . .
C1 C2 C3 C108 95.7(9) . .
C124 C2 C3 C108 -61.6(10) . .
C123 C2 C3 C108 -43.6(12) . .
C124 C3 C4 C5 -123.5(17) . .
C2 C3 C4 C5 0.0 . .
C128 C3 C4 C5 -146.1(6) . .
C108 C3 C4 C5 -146.3(4) . .
C124 C3 C4 C99 14.7(17) . .
C2 C3 C4 C99 138.2(5) . .
C128 C3 C4 C99 -7.9(7) . .
C108 C3 C4 C99 -8.1(4) . .
C124 C3 C4 C108 22.8(16) . .
C2 C3 C4 C108 146.3(4) . .
C128 C3 C4 C108 0.2(5) . .
C3 C4 C5 C6 0.0 . .
C99 C4 C5 C6 -140.0(5) . .
C108 C4 C5 C6 -102.9(9) . .
C3 C4 C5 C98 138.8(5) . .
C99 C4 C5 C98 -1.2(6) . .
C108 C4 C5 C98 35.9(10) . .
C4 C5 C6 C1 0.0 . .
C98 C5 C6 C1 -139.6(4) . .
C4 C5 C6 C155 142.4(5) . .
C98 C5 C6 C155 2.8(6) . .
C2 C1 C6 C5 0.0 . .
C105 C1 C6 C5 139.1(6) . .
C2 C1 C6 C155 -135.0(6) . .
C105 C1 C6 C155 4.1(8) . .
O4 P1 C7 C96 -92.9(2) . 6
C10 P1 C7 C96 29.1(3) 6 6
C10 P1 C7 C96 145.2(2) . 6
O4 P1 C7 C96 92.9(2) . .
C10 P1 C7 C96 -145.2(2) 6 .
C10 P1 C7 C96 -29.1(3) . .
C27 O2 C9 C33 32.9(4) . .
C27 O2 C9 C31 -144.1(3) . .
C30 C8 C10 C132 -2.6(4) . .
C30 C8 C10 P1 -175.8(2) . .
O4 P1 C10 C132 -92.3(2) . .
C10 P1 C10 C132 136.05(17) 6 .
C7 P1 C10 C132 31.8(2) . .
O4 P1 C10 C8 80.9(3) . .
C10 P1 C10 C8 -50.8(3) 6 .
C7 P1 C10 C8 -155.0(2) . .
O8 P5 C11 C31 -91.1(3) . .
C109 P5 C11 C31 30.7(3) 6 .
C109 P5 C11 C31 147.1(3) . .
O8 P5 C11 C31 91.1(3) . 6
C109 P5 C11 C31 -147.1(3) 6 6
C109 P5 C11 C31 -30.7(3) . 6
O1 P2 C12 C27 -92.6(2) . .
C12 P2 C12 C27 136.67(18) 6 .
C33 P2 C12 C27 32.0(2) . .
O1 P2 C12 C22 79.7(3) . .
C12 P2 C12 C22 -51.1(3) 6 .
C33 P2 C12 C22 -155.8(2) . .
O3 P3 C13 C19 -93.5(2) . .
C14 P3 C13 C19 135.2(2) . .
C25 P3 C13 C19 30.7(2) . .
O3 P3 C13 C15 80.8(3) . .
C14 P3 C13 C15 -50.5(3) . .
C25 P3 C13 C15 -155.0(2) . .
O3 P3 C14 C24 92.4(2) . .
C25 P3 C14 C24 -31.6(3) . .
C13 P3 C14 C24 -136.0(2) . .
O3 P3 C14 C16 -81.2(3) . .
C25 P3 C14 C16 154.8(2) . .
C13 P3 C14 C16 50.3(3) . .
C19 C13 C15 C23 -1.2(4) . .
P3 C13 C15 C23 -175.5(2) . .
C24 C14 C16 C28 1.6(4) . .
P3 C14 C16 C28 175.2(2) . .
O6 P4 C17 C130 -93.0(3) . .
C41 P4 C17 C130 145.7(3) 6 .
C41 P4 C17 C130 28.3(3) . .
O6 P4 C17 C130 93.0(3) . 6
C41 P4 C17 C130 -28.3(3) 6 6
C41 P4 C17 C130 -145.7(3) . 6
C26 O5 C19 C29 153.2(3) . .
C26 O5 C19 C13 -29.0(4) . .
C15 C13 C19 O5 178.6(3) . .
P3 C13 C19 O5 -6.7(4) . .
C15 C13 C19 C29 -3.7(4) . .
P3 C13 C19 C29 171.0(2) . .
C42 C18 C22 C12 4.2(4) . .
C37 C18 C22 C12 -176.5(3) . .
C27 C12 C22 C18 -2.2(4) . .
P2 C12 C22 C18 -174.4(2) . .
C13 C15 C23 C32 4.7(4) . .
C13 C15 C23 C34 -177.3(3) . .
C38 O7 C24 C39 -152.3(3) . .
C38 O7 C24 C14 29.9(5) . .
C16 C14 C24 O7 -179.1(3) . .
P3 C14 C24 O7 6.9(4) . .
C16 C14 C24 C39 3.3(4) . .
P3 C14 C24 C39 -170.8(2) . .
O3 P3 C25 C38 -92.1(3) . .
C14 P3 C25 C38 29.3(3) . .
C13 P3 C25 C38 145.9(3) . .
O3 P3 C25 C26 93.3(3) . .
C14 P3 C25 C26 -145.2(3) . .
C13 P3 C25 C26 -28.7(3) . .
C19 O5 C26 C25 31.8(5) . .
C19 O5 C26 C48 -143.8(3) . .
C38 C25 C26 O5 -173.3(3) . .
P3 C25 C26 O5 1.3(5) . .
C38 C25 C26 C48 2.2(5) . .
P3 C25 C26 C48 176.8(3) . .
C9 O2 C27 C36 151.8(3) . .
C9 O2 C27 C12 -28.3(4) . .
C22 C12 C27 C36 -1.4(4) . .
P2 C12 C27 C36 171.3(2) . .
C22 C12 C27 O2 178.7(3) . .
P2 C12 C27 O2 -8.7(4) . .
C14 C16 C28 C35 -4.9(4) . .
C14 C16 C28 C40 178.1(3) . .
O5 C19 C29 C32 -177.4(3) . .
C13 C19 C29 C32 4.8(4) . .
C131 C21 C30 C8 -1.7(4) . .
C131 C21 C30 C20 179.5(3) . .
C10 C8 C30 C21 3.8(4) . .
C10 C8 C30 C20 -177.4(2) . .
C43 C20 C30 C21 -31.2(4) . .
C44 C20 C30 C21 -151.1(3) . .
C45 C20 C30 C21 89.6(3) . .
C43 C20 C30 C8 150.1(3) . .
C44 C20 C30 C8 30.2(4) . .
C45 C20 C30 C8 -89.1(3) . .
C31 C11 C31 O12 172.5(2) 6 .
P5 C11 C31 O12 -5.3(4) . .
C31 C11 C31 C9 -3.6(5) 6 .
P5 C11 C31 C9 178.6(2) . .
O2 C9 C31 O12 0.9(4) . .
C33 C9 C31 O12 -176.3(3) . .
O2 C9 C31 C11 177.2(3) . .
C33 C9 C31 C11 0.1(4) . .
C19 C29 C32 C23 -1.1(5) . .
C15 C23 C32 C29 -3.5(4) . .
C34 C23 C32 C29 178.4(3) . .
O2 C9 C33 C9 -173.5(2) . 6
C31 C9 C33 C9 3.5(5) . 6
O2 C9 C33 P2 -0.1(4) . .
C31 C9 C33 P2 176.9(2) . .
O1 P2 C33 C9 -93.2(3) . 6
C12 P2 C33 C9 145.0(3) . 6
C12 P2 C33 C9 28.5(3) 6 6
O1 P2 C33 C9 93.2(3) . .
C12 P2 C33 C9 -28.5(3) . .
C12 P2 C33 C9 -145.0(3) 6 .
C15 C23 C34 C47 29.1(4) . .
C32 C23 C34 C47 -152.9(3) . .
C15 C23 C34 C53 148.7(3) . .
C32 C23 C34 C53 -33.3(4) . .
C15 C23 C34 C55 -91.2(3) . .
C32 C23 C34 C55 86.7(3) . .
C16 C28 C35 C39 3.7(4) . .
C40 C28 C35 C39 -179.3(3) . .
O2 C27 C36 C42 -177.2(3) . .
C12 C27 C36 C42 2.9(4) . .
C42 C18 C37 C78 -35.0(4) . .
C22 C18 C37 C78 145.7(3) . .
C42 C18 C37 C54 -153.9(3) . .
C22 C18 C37 C54 26.8(4) . .
C42 C18 C37 C77 85.9(4) . .
C22 C18 C37 C77 -93.4(3) . .
C24 O7 C38 C25 -33.1(5) . .
C24 O7 C38 C66 142.3(3) . .
C26 C25 C38 O7 173.6(3) . .
P3 C25 C38 O7 -1.0(5) . .
C26 C25 C38 C66 -1.6(6) . .
P3 C25 C38 C66 -176.2(3) . .
C28 C35 C39 C24 0.9(5) . .
O7 C24 C39 C35 177.6(3) . .
C14 C24 C39 C35 -4.5(5) . .
C16 C28 C40 C65 -29.0(4) . .
C35 C28 C40 C65 154.1(3) . .
C16 C28 C40 C58 91.4(3) . .
C35 C28 C40 C58 -85.5(3) . .
C16 C28 C40 C56 -149.0(3) . .
C35 C28 C40 C56 34.1(4) . .
O6 P4 C41 C133 92.5(3) . .
C17 P4 C41 C133 -30.3(3) . .
C41 P4 C41 C133 -135.4(2) 6 .
O6 P4 C41 C51 -82.4(3) . .
C17 P4 C41 C51 154.9(3) . .
C41 P4 C41 C51 49.7(3) 6 .
C22 C18 C42 C36 -2.7(5) . .
C37 C18 C42 C36 177.9(3) . .
C27 C36 C42 C18 -0.8(5) . .
O10 P6 C46 C66 93.8(4) . .
C52 P6 C46 C66 -27.5(4) . .
C49 P6 C46 C66 -144.5(4) . .
O10 P6 C46 C48 -93.0(4) . .
C52 P6 C46 C48 145.7(4) . .
C49 P6 C46 C48 28.7(4) . .
C50 O9 C48 C26 144.3(4) . .
C50 O9 C48 C46 -33.4(6) . .
O5 C26 C48 O9 -0.6(5) . .
C25 C26 C48 O9 -176.4(3) . .
O5 C26 C48 C46 177.1(4) . .
C25 C26 C48 C46 1.4(6) . .
C66 C46 C48 O9 172.1(4) . .
P6 C46 C48 O9 -1.2(6) . .
C66 C46 C48 C26 -5.5(7) . .
P6 C46 C48 C26 -178.8(3) . .
O10 P6 C49 C50 93.3(3) . .
C52 P6 C49 C50 -134.5(3) . .
C46 P6 C49 C50 -29.6(4) . .
O10 P6 C49 C59 -82.6(4) . .
C52 P6 C49 C59 49.6(4) . .
C46 P6 C49 C59 154.5(4) . .
C48 O9 C50 C57 -149.6(4) . .
C48 O9 C50 C49 32.2(6) . .
C59 C49 C50 O9 -179.9(4) . .
P6 C49 C50 O9 3.9(6) . .
C59 C49 C50 C57 2.0(6) . .
P6 C49 C50 C57 -174.2(4) . .
C133 C41 C51 C61 0.5(5) . .
P4 C41 C51 C61 175.3(3) . .
O10 P6 C52 C70 -94.1(4) . .
C49 P6 C52 C70 133.6(4) . .
C46 P6 C52 C70 28.5(4) . .
O10 P6 C52 C72 82.0(5) . .
C49 P6 C52 C72 -50.2(5) . .
C46 P6 C52 C72 -155.3(4) . .
O9 C50 C57 C79 179.3(4) . .
C49 C50 C57 C79 -2.4(7) . .
C50 C49 C59 C60 0.4(7) . .
P6 C49 C59 C60 176.3(4) . .
C49 C59 C60 C79 -2.2(7) . .
C49 C59 C60 C62 179.2(5) . .
C41 C51 C61 C135 -2.3(5) . .
C41 C51 C61 C63 179.4(4) . .
C59 C60 C62 C84 -31.9(7) . .
C79 C60 C62 C84 149.6(5) . .
C59 C60 C62 C92 87.5(6) . .
C79 C60 C62 C92 -91.0(6) . .
C59 C60 C62 C97 -153.8(6) . .
C79 C60 C62 C97 27.7(8) . .
C51 C61 C63 C138 -155.1(6) . .
C135 C61 C63 C138 26.6(8) . .
C51 C61 C63 C136 84.2(6) . .
C135 C61 C63 C136 -94.1(5) . .
C51 C61 C63 C137 -33.1(6) . .
C135 C61 C63 C137 148.7(5) . .
C70 O11 C66 C46 31.3(7) . .
C70 O11 C66 C38 -146.7(4) . .
C48 C46 C66 O11 -171.8(4) . .
P6 C46 C66 O11 1.4(7) . .
C48 C46 C66 C38 6.2(7) . .
P6 C46 C66 C38 179.4(3) . .
O7 C38 C66 O11 -0.1(6) . .
C25 C38 C66 O11 175.5(4) . .
O7 C38 C66 C46 -178.1(4) . .
C25 C38 C66 C46 -2.6(6) . .
C66 O11 C70 C75 151.3(5) . .
C66 O11 C70 C52 -29.9(7) . .
C72 C52 C70 O11 179.1(5) . .
P6 C52 C70 O11 -4.4(7) . .
C72 C52 C70 C75 -2.2(8) . .
P6 C52 C70 C75 174.3(5) . .
C70 C52 C72 C73 0.9(8) . .
P6 C52 C72 C73 -175.4(5) . .
C52 C72 C73 C71 0.7(9) . .
C52 C72 C73 C74 -178.8(5) . .
C75 C71 C73 C72 -1.0(10) . .
C75 C71 C73 C74 178.4(6) . .
C72 C73 C74 C122 38.9(9) . .
C71 C73 C74 C122 -140.6(7) . .
C72 C73 C74 C76 -79.2(7) . .
C71 C73 C74 C76 101.3(7) . .
C72 C73 C74 C119 164.2(6) . .
C71 C73 C74 C119 -15.2(9) . .
O11 C70 C75 C71 -179.3(6) . .
C52 C70 C75 C71 1.9(10) . .
C73 C71 C75 C70 -0.2(10) . .
C50 C57 C79 C60 0.3(8) . .
C59 C60 C79 C57 1.9(7) . .
C62 C60 C79 C57 -179.6(5) . .
C171 C68 C82 C81 136.4(7) . .
C93 C68 C82 C81 -0.9(6) . .
C171 C68 C82 C82 -5.7(6) . 6
C93 C68 C82 C82 -143.0(3) . 6
C145 C81 C82 C68 4.6(9) . .
C170 C81 C82 C68 -140.8(7) . .
C145 C81 C82 C82 143.1(6) . 6
C170 C81 C82 C82 -2.4(9) . 6
C87 C64 C86 C142 1.7(12) . .
C166 C64 C86 C142 144.2(9) . .
C87 C64 C86 C165 -135.2(7) . .
C166 C64 C86 C165 7.3(7) . .
C166 C64 C87 C87 5.5(7) . 6
C86 C64 C87 C87 138.1(6) . 6
C166 C64 C87 C80 -137.4(7) . .
C86 C64 C87 C80 -4.8(8) . .
C91 C80 C87 C87 -140.4(6) . 6
C173 C80 C87 C87 -1.5(5) . 6
C91 C80 C87 C64 7.3(9) . .
C173 C80 C87 C64 146.2(6) . .
C162 C83 C89 C163 -1.8(10) . .
C139 C83 C89 C163 131.0(10) . .
C162 C83 C89 C95 -141.6(6) . .
C139 C83 C89 C95 -8.9(10) . .
C173 C80 C91 C142 -139.4(9) . .
C87 C80 C91 C142 -6.4(11) . .
C173 C80 C91 C88 6.0(12) . .
C87 C80 C91 C88 138.9(7) . .
C160 C88 C91 C80 -145.5(9) . .
C141 C88 C91 C80 -0.3(11) . .
C160 C88 C91 C142 3.4(11) . .
C141 C88 C91 C142 148.6(8) . .
C82 C68 C93 C143 151.4(9) . .
C171 C68 C93 C143 11.1(11) . .
C82 C68 C93 C145 -2.6(6) . .
C171 C68 C93 C145 -143.0(6) . .
C140 C67 C95 C143 -134.5(10) . .
C171 C67 C95 C143 -5.1(12) . .
C140 C67 C95 C89 3.6(11) . .
C171 C67 C95 C89 132.9(9) . .
C163 C89 C95 C67 -137.5(10) . .
C83 C89 C95 C67 3.4(10) . .
C163 C89 C95 C143 4.8(11) . .
C83 C89 C95 C143 145.7(7) . .
C96 C7 C96 O13 -174.31(19) 6 .
P1 C7 C96 O13 -0.1(4) . .
C96 C7 C96 C130 2.2(5) 6 .
P1 C7 C96 C130 176.4(2) . .
C4 C5 C98 C103 -145.7(4) . .
C6 C5 C98 C103 -3.9(5) . .
C4 C5 C98 C101 -7.4(6) . .
C6 C5 C98 C101 134.4(5) . .
C101 C98 C103 C102 0.0 . .
C5 C98 C103 C102 140.3(4) . .
C101 C98 C103 C155 -136.9(6) . .
C5 C98 C103 C155 3.4(7) . .
C98 C103 C102 C104 0.0 . .
C155 C103 C102 C104 137.7(6) . .
C98 C103 C102 C159 -132.9(6) . 2
C155 C103 C102 C159 4.8(8) . 2
C103 C102 C104 C153 0.0 . .
C159 C102 C104 C153 140.5(5) 2 .
C103 C102 C104 C157 -144.9(5) . 2
C159 C102 C104 C157 -4.3(7) 2 2
C102 C104 C153 C101 0.0 . .
C157 C104 C153 C101 139.8(6) 2 .
C102 C104 C153 C100 -152.5(7) . 2
C157 C104 C153 C100 -12.7(9) 2 2
C104 C153 C101 C98 0.0 . .
C100 C153 C101 C98 129.5(12) 2 .
C104 C153 C101 C126 -144.4(5) . .
C100 C153 C101 C126 -14.9(13) 2 .
C103 C98 C101 C153 0.0 . .
C5 C98 C101 C153 -131.1(5) . .
C103 C98 C101 C126 134.7(6) . .
C5 C98 C101 C126 3.6(8) . .
C127 C100 C105 C157 -145.0(11) 2 .
C153 C100 C105 C157 -18.2(18) 2 .
C123 C100 C105 C157 -154.6(7) . .
C127 C100 C105 C1 -13(2) 2 .
C153 C100 C105 C1 113.7(18) 2 .
C123 C100 C105 C1 -22.8(16) . .
C2 C1 C105 C100 15.9(15) . .
C6 C1 C105 C100 -127.8(14) . .
C2 C1 C105 C157 147.2(5) . .
C6 C1 C105 C157 3.5(8) . .
O8 P5 C109 C116 -94.1(2) . .
C11 P5 C109 C116 29.3(3) . .
C109 P5 C109 C116 133.96(19) 6 .
O8 P5 C109 C110 81.6(3) . .
C11 P5 C109 C110 -155.0(3) . .
C109 P5 C109 C110 -50.3(3) 6 .
C116 C109 C110 C111 -0.8(4) . .
P5 C109 C110 C111 -176.6(2) . .
C109 C110 C111 C118 1.3(5) . .
C109 C110 C111 C112 179.9(3) . .
C118 C111 C112 C113 102.6(4) . .
C110 C111 C112 C113 -76.0(4) . .
C118 C111 C112 C115 -18.3(6) . .
C110 C111 C112 C115 163.1(4) . .
C118 C111 C112 C114 -140.1(4) . .
C110 C111 C112 C114 41.4(5) . .
C11 C31 O12 C116 -29.3(4) . 6
C9 C31 O12 C116 147.0(3) . 6
C110 C109 C116 C117 -1.0(4) . .
P5 C109 C116 C117 175.0(2) . .
C110 C109 C116 O12 -179.5(3) . 6
P5 C109 C116 O12 -3.5(4) . 6
C109 C116 C117 C118 2.3(5) . .
O12 C116 C117 C118 -179.1(3) 6 .
C116 C117 C118 C111 -1.8(5) . .
C110 C111 C118 C117 0.0(5) . .
C112 C111 C118 C117 -178.6(3) . .
C163 C120 C121 C160 -142.1(9) . .
C143 C120 C121 C160 -4.7(11) . .
C163 C120 C121 C142 -3.8(10) . .
C143 C120 C121 C142 133.6(9) . .
C1 C2 C123 C127 -45(3) . 2
C3 C2 C123 C127 100(3) . 2
C124 C2 C123 C127 114(3) . 2
C1 C2 C123 C156 -150.5(5) . .
C3 C2 C123 C156 -5.7(8) . .
C124 C2 C123 C156 8.6(6) . .
C1 C2 C123 C100 -13.6(10) . .
C3 C2 C123 C100 131.2(9) . .
C124 C2 C123 C100 145.5(10) . .
C105 C100 C123 C127 159.6(18) . 2
C153 C100 C123 C127 25.3(16) 2 2
C127 C100 C123 C156 -46.4(18) 2 .
C105 C100 C123 C156 113.3(19) . .
C153 C100 C123 C156 -21(3) 2 .
C127 C100 C123 C2 -143.1(17) 2 .
C105 C100 C123 C2 16.6(11) . .
C153 C100 C123 C2 -117.8(13) 2 .
C4 C3 C124 C128 -29.0(19) . .
C2 C3 C124 C128 -161.1(8) . .
C108 C3 C124 C128 -8.1(7) . .
C4 C3 C124 C156 85(3) . .
C2 C3 C124 C156 -47(2) . .
C128 C3 C124 C156 114(2) . .
C108 C3 C124 C156 106(2) . .
C4 C3 C124 C2 132.1(14) . .
C128 C3 C124 C2 161.1(8) . .
C108 C3 C124 C2 153.1(3) . .
C1 C2 C124 C128 -50(3) . .
C3 C2 C124 C128 22.3(11) . .
C123 C2 C124 C128 -143.4(13) . .
C1 C2 C124 C156 82(2) . .
C3 C2 C124 C156 154.6(10) . .
C123 C2 C124 C156 -11.1(9) . .
C1 C2 C124 C3 -73(2) . .
C123 C2 C124 C3 -165.8(6) . .
C156 C124 C128 C108 -125(2) . .
C3 C124 C128 C108 20.0(19) . .
C2 C124 C128 C108 2(3) . .
C156 C124 C128 C3 -144.6(13) . .
C2 C124 C128 C3 -17.9(8) . .
C156 C124 C128 C158 2.3(14) . .
C3 C124 C128 C158 146.9(7) . .
C2 C124 C128 C158 129.0(11) . .
C156 C124 C128 C151 -34(3) . .
C3 C124 C128 C151 110(2) . .
C2 C124 C128 C151 92(2) . .
C124 C3 C128 C108 -167.1(11) . .
C4 C3 C128 C108 -0.3(8) . .
C2 C3 C128 C108 -145.0(6) . .
C4 C3 C128 C124 166.8(8) . .
C2 C3 C128 C124 22.1(9) . .
C108 C3 C128 C124 167.1(11) . .
C124 C3 C128 C158 -61.9(14) . .
C4 C3 C128 C158 104.9(15) . .
C2 C3 C128 C158 -39.8(16) . .
C108 C3 C128 C158 105.3(13) . .
C124 C3 C128 C151 -138.4(15) . .
C4 C3 C128 C151 28.4(13) . .
C2 C3 C128 C151 -116.3(11) . .
C108 C3 C128 C151 28.7(6) . .
C7 C96 O13 C132 34.5(4) . .
C130 C96 O13 C132 -142.1(2) . .
C133 O14 C130 C17 -34.6(4) . .
C133 O14 C130 C96 143.6(3) . .
C130 C17 C130 O14 174.7(2) 6 .
P4 C17 C130 O14 0.7(4) . .
C130 C17 C130 C96 -3.5(5) 6 .
P4 C17 C130 C96 -177.4(2) . .
O13 C96 C130 O14 -0.9(4) . .
C7 C96 C130 O14 -177.6(3) . .
O13 C96 C130 C17 177.3(3) . .
C7 C96 C130 C17 0.6(4) . .
C30 C21 C131 C132 -1.5(5) . .
C21 C131 C132 O13 -177.5(3) . .
C21 C131 C132 C10 2.7(4) . .
C96 O13 C132 C131 149.4(3) . .
C96 O13 C132 C10 -30.8(4) . .
C8 C10 C132 C131 -0.7(4) . .
P1 C10 C132 C131 172.8(2) . .
C8 C10 C132 O13 179.5(2) . .
P1 C10 C132 O13 -6.9(4) . .
C51 C41 C133 C134 1.8(5) . .
P4 C41 C133 C134 -173.4(3) . .
C51 C41 C133 O14 -179.7(3) . .
P4 C41 C133 O14 5.1(4) . .
C130 O14 C133 C41 31.7(4) . .
C130 O14 C133 C134 -149.7(3) . .
C41 C133 C134 C135 -2.1(6) . .
O14 C133 C134 C135 179.2(3) . .
C133 C134 C135 C61 0.2(7) . .
C51 C61 C135 C134 1.9(6) . .
C63 C61 C135 C134 -179.7(4) . .
C89 C83 C139 C140 6.7(12) . .
C162 C83 C139 C140 141.8(8) . .
C89 C83 C139 C83 -134.8(9) . 6
C162 C83 C139 C83 0.2(10) . 6
C83 C139 C140 C67 141.5(5) 6 .
C83 C139 C140 C67 1.8(11) . .
C83 C139 C140 C67 -1.8(11) 6 6
C83 C139 C140 C67 -141.5(5) . 6
C95 C67 C140 C139 -6.8(12) . .
C171 C67 C140 C139 -147.3(8) . .
C95 C67 C140 C67 139.2(7) . 6
C171 C67 C140 C67 -1.3(7) . 6
C160 C88 C141 C175 126.2(11) . .
C91 C88 C141 C175 -7.6(13) . .
C160 C88 C141 C170 -5.2(12) . .
C91 C88 C141 C170 -138.9(6) . .
C64 C86 C142 C91 -0.3(13) . .
C165 C86 C142 C91 139.5(9) . .
C64 C86 C142 C121 -137.0(10) . .
C165 C86 C142 C121 2.7(13) . .
C80 C91 C142 C86 3.0(12) . .
C88 C91 C142 C86 -147.4(9) . .
C80 C91 C142 C121 147.5(8) . .
C88 C91 C142 C121 -2.9(8) . .
C120 C121 C142 C86 0.5(13) . .
C160 C121 C142 C86 143.5(11) . .
C120 C121 C142 C91 -141.4(8) . .
C160 C121 C142 C91 1.7(8) . .
C145 C93 C143 C95 133.8(17) . .
C68 C93 C143 C95 -9.5(19) . .
C145 C93 C143 C120 -1.3(17) . .
C68 C93 C143 C120 -144.6(7) . .
C67 C95 C143 C93 7(2) . .
C89 C95 C143 C93 -137.7(16) . .
C67 C95 C143 C120 145.1(8) . .
C89 C95 C143 C120 0.1(8) . .
C121 C120 C143 C93 3.7(13) . .
C163 C120 C143 C93 144.2(10) . .
C121 C120 C143 C95 -144.2(8) . .
C163 C120 C143 C95 -3.7(9) . .
C82 C81 C145 C93 -6.5(11) . .
C170 C81 C145 C93 132.6(9) . .
C82 C81 C145 C160 -142.8(7) . .
C170 C81 C145 C160 -3.7(13) . .
C143 C93 C145 C81 -139.3(14) . .
C68 C93 C145 C81 6.1(10) . .
C143 C93 C145 C160 0.2(16) . .
C68 C93 C145 C160 145.7(7) . .
C5 C4 C99 C108 152.6(5) . .
C3 C4 C99 C108 10.9(5) . .
C5 C4 C99 C126 20.2(10) . .
C3 C4 C99 C126 -121.6(10) . .
C108 C4 C99 C126 -132.5(6) . .
C124 C128 C108 C99 -2(3) . .
C3 C128 C108 C99 14.1(15) . .
C158 C128 C108 C99 -129.3(12) . .
C151 C128 C108 C99 -137.1(11) . .
C124 C128 C108 C151 134.8(19) . .
C3 C128 C108 C151 151.2(5) . .
C158 C128 C108 C151 7.8(7) . .
C124 C128 C108 C4 -16(2) . .
C3 C128 C108 C4 0.2(5) . .
C158 C128 C108 C4 -143.2(7) . .
C151 C128 C108 C4 -151.0(3) . .
C124 C128 C108 C3 -16.4(16) . .
C158 C128 C108 C3 -143.4(10) . .
C151 C128 C108 C3 -151.2(5) . .
C126 C99 C108 C128 128.5(13) . .
C4 C99 C108 C128 -18.2(13) . .
C126 C99 C108 C151 0.0 . .
C4 C99 C108 C151 -146.7(4) . .
C126 C99 C108 C4 146.7(4) . .
C126 C99 C108 C3 139.9(4) . .
C4 C99 C108 C3 -6.7(3) . .
C128 C108 C151 C129 -152.6(7) . .
C99 C108 C151 C129 0.0 . .
C4 C108 C151 C129 -60.3(9) . .
C3 C108 C151 C129 -121.1(5) . .
C128 C108 C151 C158 -8.8(8) . .
C99 C108 C151 C158 143.9(6) . .
C4 C108 C151 C158 83.6(12) . .
C3 C108 C151 C158 22.7(8) . .
C99 C108 C151 C128 152.6(7) . .
C4 C108 C151 C128 92.3(11) . .
C3 C108 C151 C128 31.5(6) . .
C108 C128 C151 C129 63.9(15) . .
C124 C128 C151 C129 -59(3) . .
C3 C128 C151 C129 25(2) . .
C158 C128 C151 C129 -106.5(15) . .
C124 C128 C151 C108 -123(2) . .
C3 C128 C151 C108 -38.4(10) . .
C158 C128 C151 C108 -170.4(9) . .
C108 C128 C151 C158 170.4(9) . .
C124 C128 C151 C158 48(2) . .
C3 C128 C151 C158 131.9(14) . .
C108 C151 C129 C154 0.0 . .
C158 C151 C129 C154 -137.6(8) . .
C128 C151 C129 C154 -46.8(14) . .
C108 C151 C129 C156 138.6(7) . 2
C158 C151 C129 C156 1.0(11) . 2
C128 C151 C129 C156 91.8(16) . 2
C151 C129 C154 C126 0.0 . .
C156 C129 C154 C126 -147.6(6) 2 .
C151 C129 C154 C127 141.6(5) . .
C156 C129 C154 C127 -6.0(7) 2 .
C123 C127 C154 C129 14.5(15) 2 .
C100 C127 C154 C129 -145.6(11) 2 .
C123 C127 C154 C126 156.0(14) 2 .
C100 C127 C154 C126 -4.1(13) 2 .
C129 C154 C126 C99 0.0 . .
C127 C154 C126 C99 -136.5(6) . .
C129 C154 C126 C101 134.9(6) . .
C127 C154 C126 C101 -1.6(8) . .
C108 C99 C126 C154 0.0 . .
C4 C99 C126 C154 121.9(8) . .
C108 C99 C126 C101 -144.6(5) . .
C4 C99 C126 C101 -22.6(9) . .
C153 C101 C126 C154 8.0(6) . .
C98 C101 C126 C154 -133.2(7) . .
C153 C101 C126 C99 149.3(4) . .
C98 C101 C126 C99 8.1(6) . .
C157 C107 C155 C103 -136.1(12) . .
C159 C107 C155 C103 4.0(16) . .
C157 C107 C155 C6 0.5(12) . .
C159 C107 C155 C6 140.6(9) . .
C98 C103 C155 C107 135.0(12) . .
C102 C103 C155 C107 -5.4(13) . .
C98 C103 C155 C6 -2.0(9) . .
C102 C103 C155 C6 -142.3(6) . .
C5 C6 C155 C107 -147.3(7) . .
C1 C6 C155 C107 -6.5(10) . .
C5 C6 C155 C103 -0.6(8) . .
C1 C6 C155 C103 140.3(6) . .
C128 C124 C156 C129 27(3) . 2
C3 C124 C156 C129 -74(4) . 2
C2 C124 C156 C129 -110(2) . 2
C128 C124 C156 C123 149.2(10) . .
C3 C124 C156 C123 48(2) . .
C2 C124 C156 C123 11.6(8) . .
C127 C123 C156 C124 -143.5(16) 2 .
C2 C123 C156 C124 -10.7(8) . .
C100 C123 C156 C124 -115.3(19) . .
C127 C123 C156 C129 7.9(18) 2 2
C2 C123 C156 C129 140.7(9) . 2
C100 C123 C156 C129 36(2) . 2
C155 C107 C157 C105 9.0(16) . .
C159 C107 C157 C105 -134.8(11) . .
C155 C107 C157 C104 136.9(13) . 2
C159 C107 C157 C104 -7.0(13) . 2
C100 C105 C157 C107 139.0(12) . .
C1 C105 C157 C107 -10.3(12) . .
C100 C105 C157 C104 6.2(12) . 2
C1 C105 C157 C104 -143.2(9) . 2
C129 C151 C158 C158 -10.6(8) . 2
C108 C151 C158 C158 -153.3(5) . 2
C128 C151 C158 C158 -160.3(7) . 2
C129 C151 C158 C128 149.7(6) . .
C108 C151 C158 C128 7.0(6) . .
C108 C128 C158 C158 39(4) . 2
C124 C128 C158 C158 -109(4) . 2
C3 C128 C158 C158 -61(4) . 2
C151 C128 C158 C158 47(3) . 2
C108 C128 C158 C151 -7.6(7) . .
C124 C128 C158 C151 -155.5(9) . .
C3 C128 C158 C151 -107.6(14) . .
C155 C107 C159 C159 -2.1(14) . 2
C157 C107 C159 C159 147.2(10) . 2
C155 C107 C159 C102 -144.9(12) . 2
C157 C107 C159 C102 4.3(12) . 2
C141 C88 C160 C121 -134.9(10) . .
C91 C88 C160 C121 -2.3(11) . .
C141 C88 C160 C145 7.3(13) . .
C91 C88 C160 C145 140.0(7) . .
C120 C121 C160 C88 144.0(9) . .
C142 C121 C160 C88 0.5(11) . .
C120 C121 C160 C145 3.4(12) . .
C142 C121 C160 C145 -140.1(8) . .
C81 C145 C160 C88 -2.6(11) . .
C93 C145 C160 C88 -140.3(8) . .
C81 C145 C160 C121 136.8(9) . .
C93 C145 C160 C121 -1.0(12) . .
C89 C83 C162 C164 6.2(10) . .
C139 C83 C162 C164 -138.4(8) . .
C89 C83 C162 C162 144.5(4) . 6
C139 C83 C162 C162 -0.1(6) . 6
C83 C89 C163 C165 -5.4(17) . .
C95 C89 C163 C165 128.3(14) . .
C83 C89 C163 C120 -140.6(8) . .
C95 C89 C163 C120 -6.8(10) . .
C121 C120 C163 C165 3.4(12) . .
C143 C120 C163 C165 -139.1(9) . .
C121 C120 C163 C89 148.8(7) . .
C143 C120 C163 C89 6.3(9) . .
C83 C162 C164 C166 141.5(10) . .
C162 C162 C164 C166 5.1(10) 6 .
C83 C162 C164 C165 -4.7(12) . .
C162 C162 C164 C165 -141.0(8) 6 .
C89 C163 C165 C164 7.2(18) . .
C120 C163 C165 C164 139.0(10) . .
C89 C163 C165 C86 -131.5(14) . .
C120 C163 C165 C86 0.3(17) . .
C166 C164 C165 C163 -153.7(9) . .
C162 C164 C165 C163 -1.6(13) . .
C166 C164 C165 C86 -0.4(10) . .
C162 C164 C165 C86 151.6(7) . .
C142 C86 C165 C163 -3.3(16) . .
C64 C86 C165 C163 140.7(13) . .
C142 C86 C165 C164 -148.5(9) . .
C64 C86 C165 C164 -4.5(9) . .
C165 C164 C166 C64 5.6(12) . .
C162 C164 C166 C64 -140.4(9) . .
C165 C164 C166 C166 140.8(8) . 6
C162 C164 C166 C166 -5.2(10) . 6
C87 C64 C166 C164 133.0(9) . .
C86 C64 C166 C164 -7.8(9) . .
C87 C64 C166 C166 -4.8(6) . 6
C86 C64 C166 C166 -145.7(3) . 6
C145 C81 C170 C170 -133.6(8) . 6
C82 C81 C170 C170 2.6(10) . 6
C145 C81 C170 C141 5.4(11) . .
C82 C81 C170 C141 141.5(7) . .
C88 C141 C170 C170 144.1(5) . 6
C175 C141 C170 C170 0.1(6) . 6
C88 C141 C170 C81 -1.2(9) . .
C175 C141 C170 C81 -145.2(6) . .
C82 C68 C171 C171 6.4(7) . 6
C93 C68 C171 C171 134.4(5) . 6
C82 C68 C171 C67 -137.4(6) . .
C93 C68 C171 C67 -9.3(7) . .
C95 C67 C171 C171 -138.9(7) . 6
C140 C67 C171 C171 0.8(5) . 6
C95 C67 C171 C68 7.2(8) . .
C140 C67 C171 C68 146.9(5) . .
C91 C80 C173 C175 -4.1(12) . .
C87 C80 C173 C175 -142.6(7) . .
C91 C80 C173 C80 140.9(8) . 6
C87 C80 C173 C80 2.4(8) . 6
C80 C173 C175 C141 142.2(6) . 6
C80 C173 C175 C141 2.8(11) 6 6
C80 C173 C175 C141 -2.8(11) . .
C80 C173 C175 C141 -142.2(6) 6 .
C88 C141 C175 C173 9.9(14) . .
C170 C141 C175 C173 145.7(7) . .
C88 C141 C175 C141 -136.1(10) . 6
C170 C141 C175 C141 -0.2(11) . 6
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 0.500 587 131 ' '
2 0.000 0.249 0.000 20 2 ' '
3 0.000 0.500 0.500 735 171 ' '
4 0.000 0.751 0.000 20 1 ' '
5 0.250 0.250 0.500 652 201 ' '
6 0.250 0.750 0.500 652 200 ' '
7 0.248 0.500 0.982 22 3 ' '
8 0.252 0.000 0.018 22 4 ' '
9 0.500 0.000 0.500 735 171 ' '
10 0.500 0.500 0.500 587 131 ' '
11 0.500 0.251 0.000 20 1 ' '
12 0.500 0.749 0.000 20 2 ' '
13 0.750 0.250 0.500 652 200 ' '
14 0.750 0.750 0.500 652 201 ' '
15 0.748 0.000 -0.018 22 3 ' '
16 0.752 0.500 0.018 22 4 ' '
