#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:10:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180291 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/05/7150526.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_7150526
loop_
_publ_author_name
'Moll, Hani El'
'Sémeril, David'
'Matt, Dominique'
'Youinou, Marie-Thérèse'
'Toupet, Loïc'
_publ_section_title
;
 Synthesis of a resorcinarene-based tetraphosphine-cavitand and its use
 in Heck reactions
;
_journal_issue                   3
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              495
_journal_page_last               501
_journal_paper_doi               10.1039/b813373e
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         '(C104 H108 O8 P4) . 4(C H4 O)'
_chemical_formula_sum            'C108 H124 O12 P4'
_chemical_formula_weight         1737.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.999(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.2736(10)
_cell_length_b                   16.3323(9)
_cell_length_c                   24.0996(10)
_cell_measurement_temperature    90(2)
_cell_volume                     9565.0(9)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.2095
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33109
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         17322
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0914P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                6024
_reflns_number_total             17322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813373e.txt
_cod_data_source_block           he43dry
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9565.0(7)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7150526
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.59261(10) -0.13595(14) 0.69558(11) 0.0400(7) Uani 1 1 d . . .
P2 P 0.30369(9) -0.02861(14) 0.57886(11) 0.0378(6) Uani 1 1 d . . .
P3 P 0.41265(10) -0.13695(14) 0.29749(11) 0.0386(7) Uani 1 1 d . . .
P4 P 0.70232(9) -0.02857(14) 0.41452(11) 0.0376(6) Uani 1 1 d D . .
O12 O 0.5225(2) 0.0355(3) 0.6996(2) 0.0283(14) Uani 1 1 d . . .
O16 O 0.6834(2) 0.0394(3) 0.6665(3) 0.0332(14) Uani 1 1 d . . .
O22 O 0.3080(2) 0.0431(3) 0.4164(2) 0.0305(14) Uani 1 1 d . . .
O26 O 0.4271(2) 0.0371(3) 0.6360(3) 0.0321(14) Uani 1 1 d . . .
O32 O 0.4821(2) 0.0346(3) 0.2933(2) 0.0352(15) Uani 1 1 d . . .
O36 O 0.3232(2) 0.0390(3) 0.3268(2) 0.0285(14) Uani 1 1 d . . .
O42 O 0.6990(2) 0.0407(3) 0.5776(2) 0.0287(14) Uani 1 1 d . . .
O46 O 0.5795(2) 0.0349(3) 0.3587(3) 0.0337(15) Uani 1 1 d . . .
C11 C 0.6027(3) 0.0366(5) 0.6830(4) 0.026(2) Uani 1 1 d . . .
C12 C 0.5523(3) 0.0759(5) 0.6712(4) 0.032(2) Uani 1 1 d . . .
C13 C 0.5362(3) 0.1467(4) 0.6420(4) 0.0234(19) Uani 1 1 d . . .
C14 C 0.5663(3) 0.1805(5) 0.6151(4) 0.0252(19) Uani 1 1 d . . .
H14 H 0.5519 0.2270 0.5890 0.030 Uiso 1 1 calc R . .
C15 C 0.6163(3) 0.1499(4) 0.6240(4) 0.025(2) Uani 1 1 d . . .
C16 C 0.6326(3) 0.0748(5) 0.6558(3) 0.027(2) Uani 1 1 d . . .
C17 C 0.6247(3) -0.0351(5) 0.7259(4) 0.030(2) Uani 1 1 d . . .
H17A H 0.6208 -0.0232 0.7640 0.036 Uiso 1 1 calc R . .
H17B H 0.6646 -0.0396 0.7384 0.036 Uiso 1 1 calc R . .
C18 C 0.4814(3) 0.1845(5) 0.6337(4) 0.031(2) Uani 1 1 d . . .
H18 H 0.4754 0.1672 0.6700 0.037 Uiso 1 1 calc R . .
C19 C 0.4756(3) -0.0092(5) 0.6592(4) 0.033(2) Uani 1 1 d . . .
H19A H 0.4811 -0.0296 0.6238 0.039 Uiso 1 1 calc R . .
H19B H 0.4714 -0.0573 0.6817 0.039 Uiso 1 1 calc R . .
C51 C 0.4808(3) 0.2758(5) 0.6317(4) 0.039(2) Uani 1 1 d . . .
H51A H 0.4429 0.2952 0.6197 0.046 Uiso 1 1 calc R . .
H51B H 0.4910 0.2940 0.5991 0.046 Uiso 1 1 calc R . .
C52 C 0.5214(4) 0.3171(5) 0.6958(4) 0.054(3) Uani 1 1 d . . .
H52A H 0.5592 0.2961 0.7097 0.065 Uiso 1 1 calc R . .
H52B H 0.5097 0.3039 0.7281 0.065 Uiso 1 1 calc R . .
C53 C 0.5201(3) 0.4156(4) 0.6856(3) 0.0675(18) Uani 1 1 d . . .
H53A H 0.5383 0.4287 0.6593 0.081 Uiso 1 1 calc R . .
H53B H 0.4814 0.4341 0.6632 0.081 Uiso 1 1 calc R . .
C54 C 0.5484(3) 0.4613(5) 0.7462(3) 0.092(2) Uani 1 1 d . . .
H54A H 0.5554 0.5182 0.7376 0.110 Uiso 1 1 calc R . .
H54B H 0.5844 0.4352 0.7722 0.110 Uiso 1 1 calc R . .
C55 C 0.5144(3) 0.4632(4) 0.7834(3) 0.086(2) Uani 1 1 d . . .
H55A H 0.5337 0.4966 0.8209 0.129 Uiso 1 1 calc R . .
H55B H 0.5101 0.4073 0.7953 0.129 Uiso 1 1 calc R . .
H55C H 0.4781 0.4869 0.7574 0.129 Uiso 1 1 calc R . .
C111 C 0.6275(3) -0.1737(4) 0.6511(3) 0.043(3) Uani 1 1 d G . .
C112 C 0.5957(2) -0.1781(4) 0.5870(3) 0.067(3) Uani 1 1 d G . .
H112 H 0.5581 -0.1623 0.5686 0.080 Uiso 1 1 calc R . .
C113 C 0.6189(3) -0.2057(4) 0.5496(2) 0.098(5) Uani 1 1 d G . .
H113 H 0.5972 -0.2087 0.5058 0.118 Uiso 1 1 calc R . .
C114 C 0.6740(3) -0.2288(3) 0.5765(3) 0.078(4) Uani 1 1 d G . .
H114 H 0.6899 -0.2477 0.5510 0.094 Uiso 1 1 calc R . .
C115 C 0.7057(2) -0.2244(4) 0.6407(4) 0.080(4) Uani 1 1 d G . .
H115 H 0.7434 -0.2402 0.6590 0.096 Uiso 1 1 calc R . .
C116 C 0.6825(3) -0.1968(4) 0.6780(2) 0.053(3) Uani 1 1 d G . .
H116 H 0.7042 -0.1938 0.7219 0.063 Uiso 1 1 calc R . .
C121 C 0.6245(2) -0.2019(3) 0.7655(2) 0.038(2) Uani 1 1 d G . .
C122 C 0.6195(2) -0.2861(3) 0.7563(2) 0.052(3) Uani 1 1 d G . .
H122 H 0.6026 -0.3078 0.7153 0.063 Uiso 1 1 calc R . .
C123 C 0.6394(3) -0.3386(3) 0.8073(3) 0.061(3) Uani 1 1 d G . .
H123 H 0.6360 -0.3962 0.8010 0.073 Uiso 1 1 calc R . .
C124 C 0.6642(2) -0.3070(3) 0.8673(2) 0.051(3) Uani 1 1 d G . .
H124 H 0.6777 -0.3429 0.9021 0.062 Uiso 1 1 calc R . .
C125 C 0.6691(2) -0.2227(4) 0.8765(2) 0.042(2) Uani 1 1 d G . .
H125 H 0.6861 -0.2011 0.9175 0.051 Uiso 1 1 calc R . .
C126 C 0.6493(2) -0.1702(3) 0.8256(3) 0.037(2) Uani 1 1 d G . .
H126 H 0.6527 -0.1126 0.8318 0.044 Uiso 1 1 calc R . .
C21 C 0.3672(3) 0.0384(5) 0.5252(4) 0.0243(19) Uani 1 1 d . . .
C22 C 0.3504(3) 0.0771(5) 0.4694(4) 0.029(2) Uani 1 1 d . . .
C23 C 0.3736(3) 0.1489(5) 0.4620(4) 0.0248(19) Uani 1 1 d . . .
C24 C 0.4146(3) 0.1830(5) 0.5135(4) 0.034(2) Uani 1 1 d . . .
H24 H 0.4304 0.2329 0.5091 0.041 Uiso 1 1 calc R . .
C25 C 0.4352(3) 0.1471(5) 0.5747(4) 0.029(2) Uani 1 1 d . . .
C26 C 0.4095(3) 0.0748(5) 0.5769(4) 0.031(2) Uani 1 1 d . . .
C27 C 0.3426(3) -0.0409(5) 0.5326(3) 0.029(2) Uani 1 1 d . . .
H27A H 0.3723 -0.0814 0.5534 0.035 Uiso 1 1 calc R . .
H27B H 0.3174 -0.0625 0.4908 0.035 Uiso 1 1 calc R . .
C28 C 0.3551(3) 0.1879(5) 0.3977(4) 0.028(2) Uani 1 1 d . . .
H28 H 0.3163 0.1699 0.3715 0.034 Uiso 1 1 calc R . .
C29 C 0.3234(4) -0.0062(5) 0.3770(4) 0.033(2) Uani 1 1 d . . .
H29A H 0.3606 -0.0290 0.4024 0.040 Uiso 1 1 calc R . .
H29B H 0.2975 -0.0527 0.3603 0.040 Uiso 1 1 calc R . .
C61 C 0.3546(3) 0.2809(4) 0.3963(4) 0.029(2) Uani 1 1 d . . .
H61A H 0.3305 0.3009 0.4141 0.035 Uiso 1 1 calc R . .
H61B H 0.3923 0.3010 0.4233 0.035 Uiso 1 1 calc R . .
C62 C 0.3356(3) 0.3164(5) 0.3334(4) 0.037(2) Uani 1 1 d . . .
H62A H 0.2998 0.2916 0.3049 0.044 Uiso 1 1 calc R . .
H62B H 0.3623 0.3027 0.3176 0.044 Uiso 1 1 calc R . .
C63 C 0.3290(4) 0.4105(5) 0.3333(4) 0.047(3) Uani 1 1 d . . .
H63A H 0.2988 0.4224 0.3441 0.056 Uiso 1 1 calc R . .
H63B H 0.3632 0.4330 0.3672 0.056 Uiso 1 1 calc R . .
C64 C 0.3179(4) 0.4558(6) 0.2765(5) 0.071(3) Uani 1 1 d . . .
H64A H 0.2849 0.4311 0.2422 0.085 Uiso 1 1 calc R . .
H64B H 0.3491 0.4459 0.2670 0.085 Uiso 1 1 calc R . .
C65 C 0.3089(5) 0.5455(5) 0.2743(6) 0.111(5) Uani 1 1 d . . .
H65A H 0.3087 0.5680 0.2365 0.166 Uiso 1 1 calc R . .
H65B H 0.3385 0.5711 0.3110 0.166 Uiso 1 1 calc R . .
H65C H 0.2734 0.5568 0.2739 0.166 Uiso 1 1 calc R . .
C211 C 0.2957(2) -0.1387(2) 0.5939(2) 0.039(2) Uani 1 1 d G . .
C212 C 0.3142(2) -0.1623(3) 0.6555(2) 0.047(3) Uani 1 1 d G . .
H212 H 0.3281 -0.1225 0.6878 0.056 Uiso 1 1 calc R . .
C213 C 0.3124(2) -0.2443(4) 0.67006(19) 0.045(2) Uani 1 1 d G . .
H213 H 0.3251 -0.2605 0.7122 0.054 Uiso 1 1 calc R . .
C214 C 0.2921(2) -0.3026(2) 0.6229(3) 0.049(3) Uani 1 1 d G . .
H214 H 0.2908 -0.3586 0.6328 0.058 Uiso 1 1 calc R . .
C215 C 0.2735(2) -0.2789(3) 0.5612(2) 0.036(2) Uani 1 1 d G . .
H215 H 0.2596 -0.3187 0.5290 0.044 Uiso 1 1 calc R . .
C216 C 0.2754(2) -0.1969(3) 0.54671(18) 0.041(2) Uani 1 1 d G . .
H216 H 0.2627 -0.1807 0.5046 0.050 Uiso 1 1 calc R . .
C221 C 0.23658(13) 0.0044(2) 0.5223(2) 0.0321(12) Uani 1 1 d G . .
C222 C 0.2056(2) 0.0395(3) 0.54864(19) 0.0420(13) Uani 1 1 d G . .
H222 H 0.2213 0.0471 0.5924 0.050 Uiso 1 1 calc R . .
C223 C 0.1516(2) 0.0634(4) 0.5109(3) 0.067(2) Uani 1 1 d G . .
H223 H 0.1304 0.0873 0.5288 0.080 Uiso 1 1 calc R . .
C224 C 0.12862(15) 0.0522(3) 0.4468(3) 0.0582(17) Uani 1 1 d G . .
H224 H 0.0917 0.0685 0.4210 0.070 Uiso 1 1 calc R . .
C225 C 0.15963(19) 0.0171(3) 0.42049(18) 0.0488(16) Uani 1 1 d G . .
H225 H 0.1439 0.0095 0.3767 0.059 Uiso 1 1 calc R . .
C226 C 0.21362(18) -0.0068(2) 0.4583(2) 0.0295(13) Uani 1 1 d G . .
H226 H 0.2348 -0.0308 0.4403 0.035 Uiso 1 1 calc R . .
C31 C 0.4032(3) 0.0363(5) 0.3103(3) 0.029(2) Uani 1 1 d . . .
C32 C 0.4528(3) 0.0709(5) 0.3195(3) 0.0249(19) Uani 1 1 d . . .
C33 C 0.4726(3) 0.1465(5) 0.3539(4) 0.029(2) Uani 1 1 d . . .
C34 C 0.4386(3) 0.1835(5) 0.3759(4) 0.030(2) Uani 1 1 d . . .
H34 H 0.4486 0.2357 0.3953 0.035 Uiso 1 1 calc R . .
C35 C 0.3900(3) 0.1464(5) 0.3704(4) 0.026(2) Uani 1 1 d . . .
C36 C 0.3729(3) 0.0746(5) 0.3367(4) 0.026(2) Uani 1 1 d . . .
C37 C 0.3812(4) -0.0377(4) 0.2665(4) 0.036(2) Uani 1 1 d . . .
H37A H 0.3859 -0.0263 0.2288 0.043 Uiso 1 1 calc R . .
H37B H 0.3412 -0.0423 0.2531 0.043 Uiso 1 1 calc R . .
C38 C 0.5259(3) 0.1842(5) 0.3621(4) 0.032(2) Uani 1 1 d . A .
H38 H 0.5314 0.1648 0.3259 0.039 Uiso 1 1 calc R . .
C39 C 0.5291(3) -0.0115(5) 0.3350(4) 0.034(2) Uani 1 1 d . . .
H39A H 0.5329 -0.0603 0.3129 0.041 Uiso 1 1 calc R . .
H39B H 0.5231 -0.0307 0.3703 0.041 Uiso 1 1 calc R . .
C71 C 0.5243(4) 0.2800(5) 0.3579(4) 0.042(2) Uani 1 1 d . . .
H71A H 0.5160 0.3021 0.3910 0.051 Uiso 1 1 calc R . .
H71B H 0.5610 0.3003 0.3658 0.051 Uiso 1 1 calc R . .
C72 C 0.4837(4) 0.3104(5) 0.2981(4) 0.047(3) Uani 1 1 d . . .
H72A H 0.4927 0.3682 0.2944 0.056 Uiso 1 1 calc R . .
H72B H 0.4474 0.3101 0.2982 0.056 Uiso 1 1 calc R . .
C73 C 0.4769(2) 0.2617(3) 0.2352(2) 0.0470(14) Uani 1 1 d . . .
H73A H 0.5141 0.2508 0.2393 0.056 Uiso 1 1 calc R . .
H73B H 0.4594 0.2081 0.2335 0.056 Uiso 1 1 calc R . .
C74 C 0.4438(3) 0.3052(4) 0.1741(3) 0.0660(18) Uani 1 1 d . . .
H74A H 0.4085 0.3245 0.1718 0.079 Uiso 1 1 calc R . .
H74B H 0.4644 0.3534 0.1709 0.079 Uiso 1 1 calc R . .
C75 C 0.4334(3) 0.2480(4) 0.1229(3) 0.077(2) Uani 1 1 d . . .
H75A H 0.4024 0.2680 0.0847 0.116 Uiso 1 1 calc R . .
H75B H 0.4245 0.1939 0.1334 0.116 Uiso 1 1 calc R . .
H75C H 0.4662 0.2441 0.1164 0.116 Uiso 1 1 calc R . .
C311 C 0.3780(2) -0.1729(3) 0.3435(3) 0.047(3) Uani 1 1 d G . .
C312 C 0.4093(2) -0.1790(4) 0.4077(3) 0.057(3) Uani 1 1 d G . .
H312 H 0.4471 -0.1640 0.4266 0.069 Uiso 1 1 calc R . .
C313 C 0.3854(3) -0.2072(4) 0.4442(2) 0.086(4) Uani 1 1 d G . .
H313 H 0.4068 -0.2114 0.4880 0.104 Uiso 1 1 calc R . .
C314 C 0.3302(3) -0.2293(4) 0.4165(3) 0.104(5) Uani 1 1 d G . .
H314 H 0.3138 -0.2486 0.4414 0.124 Uiso 1 1 calc R . .
C315 C 0.2989(2) -0.2232(3) 0.3523(3) 0.068(3) Uani 1 1 d G . .
H315 H 0.2611 -0.2382 0.3334 0.081 Uiso 1 1 calc R . .
C316 C 0.3228(2) -0.1950(3) 0.3158(2) 0.050(3) Uani 1 1 d G . .
H316 H 0.3014 -0.1908 0.2720 0.060 Uiso 1 1 calc R . .
C321 C 0.3797(2) -0.2018(3) 0.2273(2) 0.032(2) Uani 1 1 d G . .
C322 C 0.3894(3) -0.2855(3) 0.2365(2) 0.064(3) Uani 1 1 d G . .
H322 H 0.4094 -0.3065 0.2775 0.076 Uiso 1 1 calc R . .
C323 C 0.3699(3) -0.3383(3) 0.1858(3) 0.064(3) Uani 1 1 d G . .
H323 H 0.3766 -0.3955 0.1921 0.077 Uiso 1 1 calc R . .
C324 C 0.3407(2) -0.3075(3) 0.1258(2) 0.046(3) Uani 1 1 d G . .
H324 H 0.3274 -0.3436 0.0911 0.055 Uiso 1 1 calc R . .
C325 C 0.3310(2) -0.2239(4) 0.11658(19) 0.044(2) Uani 1 1 d G . .
H325 H 0.3110 -0.2028 0.0756 0.053 Uiso 1 1 calc R . .
C326 C 0.3505(2) -0.1710(3) 0.1673(3) 0.039(2) Uani 1 1 d G . .
H326 H 0.3438 -0.1139 0.1610 0.046 Uiso 1 1 calc R . .
C41 C 0.6377(3) 0.0370(5) 0.4664(4) 0.030(2) Uani 1 1 d . . .
C42 C 0.6553(3) 0.0767(5) 0.5256(3) 0.0249(19) Uani 1 1 d . A .
C43 C 0.6329(3) 0.1524(4) 0.5311(4) 0.0238(19) Uani 1 1 d . . .
C44 C 0.5913(3) 0.1860(4) 0.4762(3) 0.0226(18) Uani 1 1 d . A .
H44 H 0.5752 0.2367 0.4785 0.027 Uiso 1 1 calc R . .
C45 C 0.5732(3) 0.1485(5) 0.4196(4) 0.0226(19) Uani 1 1 d . . .
C46 C 0.5949(3) 0.0733(5) 0.4142(4) 0.027(2) Uani 1 1 d . A .
C47 C 0.6626(3) -0.0424(4) 0.4595(4) 0.031(2) Uani 1 1 d . A .
H47A H 0.6329 -0.0829 0.4380 0.037 Uiso 1 1 calc R . .
H47B H 0.6872 -0.0643 0.5013 0.037 Uiso 1 1 calc R . .
C48 C 0.6497(3) 0.1869(5) 0.5947(4) 0.0253(19) Uani 1 1 d . A .
H48 H 0.6887 0.1697 0.6209 0.030 Uiso 1 1 calc R . .
C49 C 0.6840(4) -0.0048(5) 0.6165(4) 0.032(2) Uani 1 1 d . . .
H49A H 0.7099 -0.0513 0.6336 0.039 Uiso 1 1 calc R . .
H49B H 0.6468 -0.0279 0.5911 0.039 Uiso 1 1 calc R . .
C81 C 0.6493(3) 0.2820(5) 0.5943(4) 0.037(2) Uani 1 1 d . . .
H81A H 0.6114 0.3012 0.5675 0.045 Uiso 1 1 calc R A .
H81B H 0.6729 0.3016 0.5756 0.045 Uiso 1 1 calc R . .
C82 C 0.6699(4) 0.3211(5) 0.6602(4) 0.041(2) Uani 1 1 d . A .
H82A H 0.6433 0.3089 0.6765 0.049 Uiso 1 1 calc R . .
H82B H 0.7057 0.2964 0.6889 0.049 Uiso 1 1 calc R . .
C83 C 0.6766(4) 0.4123(5) 0.6586(4) 0.049(3) Uani 1 1 d . . .
H83A H 0.6424 0.4361 0.6255 0.059 Uiso 1 1 calc R A .
H83B H 0.7069 0.4243 0.6479 0.059 Uiso 1 1 calc R . .
C84 C 0.6893(4) 0.4534(5) 0.7219(4) 0.059(3) Uani 1 1 d . A .
H84A H 0.6572 0.4484 0.7305 0.071 Uiso 1 1 calc R . .
H84B H 0.7212 0.4263 0.7561 0.071 Uiso 1 1 calc R . .
C85 C 0.7023(3) 0.5448(5) 0.7179(4) 0.060(3) Uani 1 1 d . . .
H85A H 0.7093 0.5724 0.7569 0.090 Uiso 1 1 calc R A .
H85B H 0.6710 0.5707 0.6832 0.090 Uiso 1 1 calc R . .
H85C H 0.7350 0.5492 0.7110 0.090 Uiso 1 1 calc R . .
C411 C 0.7105(2) -0.1365(2) 0.4004(2) 0.0254(19) Uani 1 1 d G A .
C412 C 0.6913(2) -0.1589(3) 0.3383(2) 0.042(2) Uani 1 1 d G . .
H412 H 0.6771 -0.1185 0.3066 0.050 Uiso 1 1 calc R A .
C413 C 0.6928(3) -0.2405(4) 0.3228(2) 0.072(3) Uani 1 1 d G A .
H413 H 0.6796 -0.2559 0.2804 0.086 Uiso 1 1 calc R . .
C414 C 0.7135(3) -0.2997(3) 0.3693(3) 0.061(3) Uani 1 1 d G . .
H414 H 0.7145 -0.3555 0.3587 0.074 Uiso 1 1 calc R A .
C415 C 0.7327(2) -0.2772(3) 0.4313(3) 0.062(3) Uani 1 1 d G A .
H415 H 0.7469 -0.3176 0.4631 0.074 Uiso 1 1 calc R . .
C416 C 0.7313(2) -0.1956(3) 0.44685(19) 0.036(2) Uani 1 1 d G . .
H416 H 0.7444 -0.1802 0.4892 0.044 Uiso 1 1 calc R A .
C421 C 0.7779(2) -0.0123(3) 0.4796(3) 0.0518(11) Uiso 0.50 1 d PGD A -1
C422 C 0.8205(3) -0.0342(4) 0.4659(3) 0.0518(11) Uiso 0.50 1 d PGD A -1
H422 H 0.8124 -0.0562 0.4262 0.062 Uiso 0.50 1 calc PR A -1
C423 C 0.8748(2) -0.0240(5) 0.5103(3) 0.0518(11) Uiso 0.50 1 d PGD A -1
H423 H 0.9039 -0.0389 0.5010 0.062 Uiso 0.50 1 calc PR A -1
C424 C 0.8866(2) 0.0082(4) 0.5685(3) 0.0518(11) Uiso 0.50 1 d PGD A -1
H424 H 0.9238 0.0152 0.5988 0.062 Uiso 0.50 1 calc PR A -1
C425 C 0.8441(4) 0.0301(5) 0.5822(3) 0.0518(11) Uiso 0.50 1 d PGD A -1
H425 H 0.8521 0.0521 0.6219 0.062 Uiso 0.50 1 calc PR A -1
C426 C 0.7897(3) 0.0198(5) 0.5377(4) 0.0518(11) Uiso 0.50 1 d PGD A -1
H426 H 0.7606 0.0348 0.5471 0.062 Uiso 0.50 1 calc PR A -1
C431 C 0.7713(3) 0.0012(4) 0.4692(5) 0.0518(11) Uiso 0.50 1 d PGD A -2
C432 C 0.8017(4) 0.0400(6) 0.4436(4) 0.0518(11) Uiso 0.50 1 d PGD A -2
H432 H 0.7859 0.0493 0.4000 0.062 Uiso 0.50 1 calc PR A -2
C433 C 0.8553(4) 0.0652(7) 0.4819(5) 0.0518(11) Uiso 0.50 1 d PGD A -2
H433 H 0.8761 0.0917 0.4645 0.062 Uiso 0.50 1 calc PR A -2
C434 C 0.8785(3) 0.0515(6) 0.5458(5) 0.0518(11) Uiso 0.50 1 d PGD A -2
H434 H 0.9151 0.0687 0.5719 0.062 Uiso 0.50 1 calc PR A -2
C435 C 0.8480(4) 0.0127(7) 0.5713(4) 0.0518(11) Uiso 0.50 1 d PGD A -2
H435 H 0.8639 0.0034 0.6149 0.062 Uiso 0.50 1 calc PR A -2
C436 C 0.7944(4) -0.0125(6) 0.5330(6) 0.0518(11) Uiso 0.50 1 d PGD A -2
H436 H 0.7736 -0.0390 0.5504 0.062 Uiso 0.50 1 calc PR A -2
C1 C 0.5025(7) 0.0084(3) 0.4970(7) 0.0663(13) Uiso 1 1 d . . .
O2 O 0.4793(6) -0.0412(9) 0.5179(6) 0.102(6) Uiso 0.561(15) 1 d P . .
O3 O 0.5331(5) -0.0336(8) 0.4840(6) 0.055(5) Uiso 0.439(15) 1 d 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
_geom_angle_publ_flag
C111 P1 C121 100.5(3) . . ?
C111 P1 C17 104.6(3) . . ?
C121 P1 C17 102.4(3) . . ?
C221 P2 C211 105.5(2) . . ?
C221 P2 C27 103.8(3) . . ?
C211 P2 C27 99.2(3) . . ?
C37 P3 C321 101.1(3) . . ?
C37 P3 C311 104.7(3) . . ?
C321 P3 C311 101.5(3) . . ?
C431 P4 C411 102.7(2) . . ?
C431 P4 C47 107.3(5) . . ?
C411 P4 C47 98.3(3) . . ?
C431 P4 C421 8.6(4) . . ?
C411 P4 C421 96.1(3) . . ?
C47 P4 C421 103.3(4) . . ?
C19 O12 C12 116.1(6) . . ?
C49 O16 C16 116.4(6) . . ?
C22 O22 C29 117.3(6) . . ?
C19 O26 C26 117.5(6) . . ?
C32 O32 C39 115.6(6) . . ?
C36 O36 C29 116.5(6) . . ?
C49 O42 C42 115.7(6) . . ?
C46 O46 C39 116.6(6) . . ?
C16 C11 C12 114.9(8) . . ?
C16 C11 C17 122.3(8) . . ?
C12 C11 C17 122.5(7) . . ?
C13 C12 C11 123.8(7) . . ?
C13 C12 O12 122.2(8) . . ?
C11 C12 O12 113.7(7) . . ?
C12 C13 C14 118.7(7) . . ?
C12 C13 C18 119.1(7) . . ?
C14 C13 C18 122.0(7) . . ?
C15 C14 C13 122.9(8) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 116.7(7) . . ?
C14 C15 C48 123.2(7) . . ?
C16 C15 C48 119.6(7) . . ?
C11 C16 C15 122.2(8) . . ?
C11 C16 O16 117.6(7) . . ?
C15 C16 O16 119.9(7) . . ?
C11 C17 P1 117.0(5) . . ?
C11 C17 H17A 108.1 . . ?
P1 C17 H17A 108.1 . . ?
C11 C17 H17B 108.1 . . ?
P1 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C51 C18 C25 112.0(7) . . ?
C51 C18 C13 113.5(7) . . ?
C25 C18 C13 107.5(6) . . ?
C51 C18 H18 107.9 . . ?
C25 C18 H18 107.9 . . ?
C13 C18 H18 107.9 . . ?
O26 C19 O12 113.1(6) . . ?
O26 C19 H19A 109.0 . . ?
O12 C19 H19A 109.0 . . ?
O26 C19 H19B 109.0 . . ?
O12 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C18 C51 C52 113.7(7) . . ?
C18 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
C18 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 C53 108.5(7) . . ?
C51 C52 H52A 110.0 . . ?
C53 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
C53 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C54 C53 C52 112.2(6) . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C55 113.1(6) . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 P1 116.2(4) . . ?
C116 C111 P1 123.8(4) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 P1 117.4(3) . . ?
C126 C121 P1 122.5(3) . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C22 C21 C26 117.1(7) . . ?
C22 C21 C27 123.1(7) . . ?
C26 C21 C27 119.8(7) . . ?
C21 C22 C23 123.5(8) . . ?
C21 C22 O22 119.2(7) . . ?
C23 C22 O22 117.3(7) . . ?
C24 C23 C22 117.8(8) . . ?
C24 C23 C28 120.7(7) . . ?
C22 C23 C28 121.5(7) . . ?
C23 C24 C25 123.0(7) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C26 C25 C24 114.6(8) . . ?
C26 C25 C18 121.3(8) . . ?
C24 C25 C18 124.1(7) . . ?
C25 C26 C21 124.0(8) . . ?
C25 C26 O26 117.4(8) . . ?
C21 C26 O26 118.5(7) . . ?
C21 C27 P2 112.5(5) . . ?
C21 C27 H27A 109.1 . . ?
P2 C27 H27A 109.1 . . ?
C21 C27 H27B 109.1 . . ?
P2 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C61 C28 C23 115.6(7) . . ?
C61 C28 C35 115.5(7) . . ?
C23 C28 C35 105.5(6) . . ?
C61 C28 H28 106.5 . . ?
C23 C28 H28 106.5 . . ?
C35 C28 H28 106.5 . . ?
O36 C29 O22 112.4(6) . . ?
O36 C29 H29A 109.1 . . ?
O22 C29 H29A 109.1 . . ?
O36 C29 H29B 109.1 . . ?
O22 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C62 C61 C28 114.1(7) . . ?
C62 C61 H61A 108.7 . . ?
C28 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
C28 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C61 C62 C63 112.1(7) . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 118.6(8) . . ?
C64 C63 H63A 107.7 . . ?
C62 C63 H63A 107.7 . . ?
C64 C63 H63B 107.7 . . ?
C62 C63 H63B 107.7 . . ?
H63A C63 H63B 107.1 . . ?
C63 C64 C65 119.6(9) . . ?
C63 C64 H64A 107.4 . . ?
C65 C64 H64A 107.4 . . ?
C63 C64 H64B 107.4 . . ?
C65 C64 H64B 107.4 . . ?
H64A C64 H64B 106.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 P2 117.2(3) . . ?
C216 C211 P2 122.7(3) . . ?
C213 C212 C211 120.0 . . ?
C213 C212 H212 120.0 . . ?
C211 C212 H212 120.0 . . ?
C212 C213 C214 120.0 . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 P2 113.5(3) . . ?
C226 C221 P2 126.3(3) . . ?
C223 C222 C221 120.0 . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C222 C223 C224 120.0 . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C225 C224 C223 120.0 . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C226 C225 C224 120.0 . . ?
C226 C225 H225 120.0 . . ?
C224 C225 H225 120.0 . . ?
C225 C226 C221 120.0 . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
C32 C31 C36 118.7(8) . . ?
C32 C31 C37 118.4(8) . . ?
C36 C31 C37 122.7(8) . . ?
O32 C32 C31 119.0(7) . . ?
O32 C32 C33 119.6(7) . . ?
C31 C32 C33 121.3(7) . . ?
C34 C33 C32 116.6(8) . . ?
C34 C33 C38 122.7(8) . . ?
C32 C33 C38 120.7(7) . . ?
C33 C34 C35 122.4(8) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 118.2(7) . . ?
C36 C35 C28 121.1(7) . . ?
C34 C35 C28 120.6(7) . . ?
C35 C36 O36 119.8(7) . . ?
C35 C36 C31 122.5(8) . . ?
O36 C36 C31 117.7(7) . . ?
C31 C37 P3 116.9(6) . . ?
C31 C37 H37A 108.1 . . ?
P3 C37 H37A 108.1 . . ?
C31 C37 H37B 108.1 . . ?
P3 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C33 C38 C45 109.3(6) . . ?
C33 C38 C71 113.7(7) . . ?
C45 C38 C71 115.5(7) . . ?
C33 C38 H38 105.9 . . ?
C45 C38 H38 105.9 . . ?
C71 C38 H38 105.9 . . ?
O32 C39 O46 113.1(6) . . ?
O32 C39 H39A 109.0 . . ?
O46 C39 H39A 109.0 . . ?
O32 C39 H39B 109.0 . . ?
O46 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C72 C71 C38 113.1(8) . . ?
C72 C71 H71A 109.0 . . ?
C38 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
C38 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 C73 117.8(6) . . ?
C71 C72 H72A 107.9 . . ?
C73 C72 H72A 107.9 . . ?
C71 C72 H72B 107.9 . . ?
C73 C72 H72B 107.9 . . ?
H72A C72 H72B 107.2 . . ?
C74 C73 C72 115.9(5) . . ?
C74 C73 H73A 108.3 . . ?
C72 C73 H73A 108.3 . . ?
C74 C73 H73B 108.3 . . ?
C72 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
C75 C74 C73 108.8(5) . . ?
C75 C74 H74A 109.9 . . ?
C73 C74 H74A 109.9 . . ?
C75 C74 H74B 109.9 . . ?
C73 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C312 C311 C316 120.0 . . ?
C312 C311 P3 117.9(4) . . ?
C316 C311 P3 122.1(4) . . ?
C313 C312 C311 120.0 . . ?
C313 C312 H312 120.0 . . ?
C311 C312 H312 120.0 . . ?
C314 C313 C312 120.0 . . ?
C314 C313 H313 120.0 . . ?
C312 C313 H313 120.0 . . ?
C315 C314 C313 120.0 . . ?
C315 C314 H314 120.0 . . ?
C313 C314 H314 120.0 . . ?
C314 C315 C316 120.0 . . ?
C314 C315 H315 120.0 . . ?
C316 C315 H315 120.0 . . ?
C315 C316 C311 120.0 . . ?
C315 C316 H316 120.0 . . ?
C311 C316 H316 120.0 . . ?
C322 C321 C326 120.0 . . ?
C322 C321 P3 116.0(3) . . ?
C326 C321 P3 123.8(3) . . ?
C323 C322 C321 120.0 . . ?
C323 C322 H322 120.0 . . ?
C321 C322 H322 120.0 . . ?
C322 C323 C324 120.0 . . ?
C322 C323 H323 120.0 . . ?
C324 C323 H323 120.0 . . ?
C325 C324 C323 120.0 . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C324 C325 C326 120.0 . . ?
C324 C325 H325 120.0 . . ?
C326 C325 H325 120.0 . . ?
C325 C326 C321 120.0 . . ?
C325 C326 H326 120.0 . . ?
C321 C326 H326 120.0 . . ?
C46 C41 C42 117.9(7) . . ?
C46 C41 C47 119.8(8) . . ?
C42 C41 C47 122.2(7) . . ?
O42 C42 C43 120.7(7) . . ?
O42 C42 C41 117.5(7) . . ?
C43 C42 C41 121.6(7) . . ?
C44 C43 C42 116.9(7) . . ?
C44 C43 C48 123.9(7) . . ?
C42 C43 C48 118.8(7) . . ?
C45 C44 C43 122.4(7) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C44 C45 C46 120.8(7) . . ?
C44 C45 C38 120.8(7) . . ?
C46 C45 C38 118.3(7) . . ?
O46 C46 C45 123.0(7) . . ?
O46 C46 C41 116.6(7) . . ?
C45 C46 C41 120.3(8) . . ?
C41 C47 P4 111.7(5) . . ?
C41 C47 H47A 109.3 . . ?
P4 C47 H47A 109.3 . . ?
C41 C47 H47B 109.3 . . ?
P4 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C43 C48 C15 111.1(6) . . ?
C43 C48 C81 111.9(7) . . ?
C15 C48 C81 113.5(7) . . ?
C43 C48 H48 106.6 . . ?
C15 C48 H48 106.6 . . ?
C81 C48 H48 106.6 . . ?
O42 C49 O16 114.9(6) . . ?
O42 C49 H49A 108.6 . . ?
O16 C49 H49A 108.6 . . ?
O42 C49 H49B 108.6 . . ?
O16 C49 H49B 108.6 . . ?
H49A C49 H49B 107.5 . . ?
C48 C81 C82 113.9(7) . . ?
C48 C81 H81A 108.8 . . ?
C82 C81 H81A 108.8 . . ?
C48 C81 H81B 108.8 . . ?
C82 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C83 C82 C81 111.7(7) . . ?
C83 C82 H82A 109.3 . . ?
C81 C82 H82A 109.3 . . ?
C83 C82 H82B 109.3 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 107.9 . . ?
C82 C83 C84 112.2(8) . . ?
C82 C83 H83A 109.2 . . ?
C84 C83 H83A 109.2 . . ?
C82 C83 H83B 109.2 . . ?
C84 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C85 C84 C83 108.0(8) . . ?
C85 C84 H84A 110.1 . . ?
C83 C84 H84A 110.1 . . ?
C85 C84 H84B 110.1 . . ?
C83 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 P4 115.9(3) . . ?
C416 C411 P4 124.0(3) . . ?
C411 C412 C413 120.0 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 H412 120.0 . . ?
C414 C413 C412 120.0 . . ?
C414 C413 H413 120.0 . . ?
C412 C413 H413 120.0 . . ?
C413 C414 C415 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
C422 C421 C426 120.0 . . ?
C422 C421 P4 117.6(5) . . ?
C426 C421 P4 122.4(5) . . ?
C423 C422 C421 120.0 . . ?
C423 C422 H422 120.0 . . ?
C421 C422 H422 120.0 . . ?
C422 C423 C424 120.0 . . ?
C422 C423 H423 120.0 . . ?
C424 C423 H423 120.0 . . ?
C423 C424 C425 120.0 . . ?
C423 C424 H424 120.0 . . ?
C425 C424 H424 120.0 . . ?
C426 C425 C424 120.0 . . ?
C426 C425 H425 120.0 . . ?
C424 C425 H425 120.0 . . ?
C425 C426 C421 120.0 . . ?
C425 C426 H426 120.0 . . ?
C421 C426 H426 120.0 . . ?
C432 C431 C436 120.0 . . ?
C432 C431 P4 115.7(8) . . ?
C436 C431 P4 124.3(8) . . ?
C431 C432 C433 120.0 . . ?
C431 C432 H432 120.0 . . ?
C433 C432 H432 120.0 . . ?
C434 C433 C432 120.0 . . ?
C434 C433 H433 120.0 . . ?
C432 C433 H433 120.0 . . ?
C433 C434 C435 120.0 . . ?
C433 C434 H434 120.0 . . ?
C435 C434 H434 120.0 . . ?
C436 C435 C434 120.0 . . ?
C436 C435 H435 120.0 . . ?
C434 C435 H435 120.0 . . ?
C435 C436 C431 120.0 . . ?
C435 C436 H436 120.0 . . ?
C431 C436 H436 120.0 . . ?
O3 C1 O2 105.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C111 1.832(5) . ?
P1 C121 1.850(5) . ?
P1 C17 1.853(8) . ?
P2 C221 1.798(4) . ?
P2 C211 1.865(4) . ?
P2 C27 1.866(8) . ?
P3 C37 1.827(8) . ?
P3 C321 1.847(5) . ?
P3 C311 1.848(5) . ?
P4 C431 1.805(7) . ?
P4 C411 1.828(4) . ?
P4 C47 1.862(7) . ?
P4 C421 1.961(6) . ?
O12 C19 1.410(9) . ?
O12 C12 1.438(8) . ?
O16 C49 1.411(9) . ?
O16 C16 1.413(9) . ?
O22 C22 1.391(9) . ?
O22 C29 1.443(9) . ?
O26 C19 1.399(9) . ?
O26 C26 1.422(9) . ?
O32 C32 1.357(9) . ?
O32 C39 1.432(9) . ?
O36 C36 1.393(9) . ?
O36 C29 1.416(9) . ?
O42 C49 1.394(9) . ?
O42 C42 1.407(8) . ?
O46 C46 1.359(9) . ?
O46 C39 1.440(9) . ?
C11 C16 1.403(10) . ?
C11 C12 1.425(11) . ?
C11 C17 1.496(11) . ?
C12 C13 1.321(11) . ?
C13 C14 1.373(10) . ?
C13 C18 1.545(10) . ?
C14 C15 1.372(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(10) . ?
C15 C48 1.511(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C51 1.493(10) . ?
C18 C25 1.536(10) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C51 C52 1.584(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.625(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.505(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.554(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C21 C22 1.365(10) . ?
C21 C26 1.389(11) . ?
C21 C27 1.505(10) . ?
C22 C23 1.382(10) . ?
C23 C24 1.357(11) . ?
C23 C28 1.534(11) . ?
C24 C25 1.442(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C61 1.520(9) . ?
C28 C35 1.538(10) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C61 C62 1.480(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.547(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.462(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.483(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 C213 1.3900 . ?
C212 H212 0.9500 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 C216 1.3900 . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C222 H222 0.9500 . ?
C223 C224 1.3900 . ?
C223 H223 0.9500 . ?
C224 C225 1.3900 . ?
C224 H224 0.9500 . ?
C225 C226 1.3900 . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C31 C32 1.390(11) . ?
C31 C36 1.396(11) . ?
C31 C37 1.537(10) . ?
C32 C33 1.448(11) . ?
C33 C34 1.399(10) . ?
C33 C38 1.508(11) . ?
C34 C35 1.407(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C45 1.517(10) . ?
C38 C71 1.567(10) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C71 C72 1.451(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.647(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.509(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.469(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C311 C312 1.3900 . ?
C311 C316 1.3900 . ?
C312 C313 1.3900 . ?
C312 H312 0.9500 . ?
C313 C314 1.3900 . ?
C313 H313 0.9500 . ?
C314 C315 1.3900 . ?
C314 H314 0.9500 . ?
C315 C316 1.3900 . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.3900 . ?
C321 C326 1.3900 . ?
C322 C323 1.3900 . ?
C322 H322 0.9500 . ?
C323 C324 1.3900 . ?
C323 H323 0.9500 . ?
C324 C325 1.3900 . ?
C324 H324 0.9500 . ?
C325 C326 1.3900 . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C41 C46 1.401(11) . ?
C41 C42 1.437(11) . ?
C41 C47 1.509(10) . ?
C42 C43 1.411(10) . ?
C43 C44 1.407(10) . ?
C43 C48 1.495(11) . ?
C44 C45 1.367(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C81 1.554(10) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C81 C82 1.561(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.503(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.557(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.547(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.3900 . ?
C421 C426 1.3900 . ?
C422 C423 1.3900 . ?
C422 H422 0.9500 . ?
C423 C424 1.3900 . ?
C423 H423 0.9500 . ?
C424 C425 1.3900 . ?
C424 H424 0.9500 . ?
C425 C426 1.3900 . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C432 1.3900 . ?
C431 C436 1.3900 . ?
C432 C433 1.3900 . ?
C432 H432 0.9500 . ?
C433 C434 1.3900 . ?
C433 H433 0.9500 . ?
C434 C435 1.3900 . ?
C434 H434 0.9500 . ?
C435 C436 1.3900 . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C1 O3 1.227(16) . ?
C1 O2 1.264(16) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 C12 C13 -5.9(12) . . . . ?
C17 C11 C12 C13 168.5(7) . . . . ?
C16 C11 C12 O12 -180.0(6) . . . . ?
C17 C11 C12 O12 -5.6(11) . . . . ?
C19 O12 C12 C13 80.4(9) . . . . ?
C19 O12 C12 C11 -105.5(8) . . . . ?
C11 C12 C13 C14 7.8(12) . . . . ?
O12 C12 C13 C14 -178.7(7) . . . . ?
C11 C12 C13 C18 -178.2(7) . . . . ?
O12 C12 C13 C18 -4.6(11) . . . . ?
C12 C13 C14 C15 -9.1(12) . . . . ?
C18 C13 C14 C15 177.1(7) . . . . ?
C13 C14 C15 C16 8.4(11) . . . . ?
C13 C14 C15 C48 -179.8(7) . . . . ?
C12 C11 C16 C15 5.3(11) . . . . ?
C17 C11 C16 C15 -169.2(7) . . . . ?
C12 C11 C16 O16 179.2(6) . . . . ?
C17 C11 C16 O16 4.7(11) . . . . ?
C14 C15 C16 C11 -6.6(11) . . . . ?
C48 C15 C16 C11 -178.7(7) . . . . ?
C14 C15 C16 O16 179.7(7) . . . . ?
C48 C15 C16 O16 7.5(11) . . . . ?
C49 O16 C16 C11 104.5(8) . . . . ?
C49 O16 C16 C15 -81.5(9) . . . . ?
C16 C11 C17 P1 -108.5(7) . . . . ?
C12 C11 C17 P1 77.5(9) . . . . ?
C111 P1 C17 C11 83.1(6) . . . . ?
C121 P1 C17 C11 -172.4(6) . . . . ?
C12 C13 C18 C51 150.1(7) . . . . ?
C14 C13 C18 C51 -36.0(11) . . . . ?
C12 C13 C18 C25 -85.5(9) . . . . ?
C14 C13 C18 C25 88.4(9) . . . . ?
C26 O26 C19 O12 95.3(8) . . . . ?
C12 O12 C19 O26 -91.7(8) . . . . ?
C25 C18 C51 C52 170.7(7) . . . . ?
C13 C18 C51 C52 -67.4(9) . . . . ?
C18 C51 C52 C53 175.8(7) . . . . ?
C51 C52 C53 C54 168.6(7) . . . . ?
C52 C53 C54 C55 -73.8(8) . . . . ?
C121 P1 C111 C112 142.5(3) . . . . ?
C17 P1 C111 C112 -111.5(4) . . . . ?
C121 P1 C111 C116 -37.8(4) . . . . ?
C17 P1 C111 C116 68.2(4) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
P1 C111 C112 C113 179.7(4) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
P1 C111 C116 C115 -179.7(5) . . . . ?
C111 P1 C121 C122 -57.4(4) . . . . ?
C17 P1 C121 C122 -165.1(3) . . . . ?
C111 P1 C121 C126 127.0(4) . . . . ?
C17 P1 C121 C126 19.4(4) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
P1 C121 C122 C123 -175.7(4) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
P1 C121 C126 C125 175.5(4) . . . . ?
C26 C21 C22 C23 0.7(12) . . . . ?
C27 C21 C22 C23 -178.6(7) . . . . ?
C26 C21 C22 O22 -179.9(7) . . . . ?
C27 C21 C22 O22 0.9(12) . . . . ?
C29 O22 C22 C21 -97.3(9) . . . . ?
C29 O22 C22 C23 82.2(9) . . . . ?
C21 C22 C23 C24 -1.1(12) . . . . ?
O22 C22 C23 C24 179.4(7) . . . . ?
C21 C22 C23 C28 177.0(7) . . . . ?
O22 C22 C23 C28 -2.5(11) . . . . ?
C22 C23 C24 C25 0.9(12) . . . . ?
C28 C23 C24 C25 -177.2(7) . . . . ?
C23 C24 C25 C26 -0.3(12) . . . . ?
C23 C24 C25 C18 -179.8(7) . . . . ?
C51 C18 C25 C26 -146.5(8) . . . . ?
C13 C18 C25 C26 88.2(9) . . . . ?
C51 C18 C25 C24 33.0(11) . . . . ?
C13 C18 C25 C24 -92.3(9) . . . . ?
C24 C25 C26 C21 -0.2(12) . . . . ?
C18 C25 C26 C21 179.4(7) . . . . ?
C24 C25 C26 O26 -178.7(6) . . . . ?
C18 C25 C26 O26 0.8(11) . . . . ?
C22 C21 C26 C25 0.0(12) . . . . ?
C27 C21 C26 C25 179.3(7) . . . . ?
C22 C21 C26 O26 178.5(7) . . . . ?
C27 C21 C26 O26 -2.2(11) . . . . ?
C19 O26 C26 C25 -79.9(9) . . . . ?
C19 O26 C26 C21 101.5(8) . . . . ?
C22 C21 C27 P2 -113.1(8) . . . . ?
C26 C21 C27 P2 67.7(8) . . . . ?
C221 P2 C27 C21 84.7(5) . . . . ?
C211 P2 C27 C21 -166.7(5) . . . . ?
C24 C23 C28 C61 -37.4(11) . . . . ?
C22 C23 C28 C61 144.5(8) . . . . ?
C24 C23 C28 C35 91.6(8) . . . . ?
C22 C23 C28 C35 -86.5(9) . . . . ?
C36 O36 C29 O22 92.4(8) . . . . ?
C22 O22 C29 O36 -95.7(8) . . . . ?
C23 C28 C61 C62 -178.8(7) . . . . ?
C35 C28 C61 C62 57.3(10) . . . . ?
C28 C61 C62 C63 173.0(7) . . . . ?
C61 C62 C63 C64 171.6(8) . . . . ?
C62 C63 C64 C65 177.1(9) . . . . ?
C221 P2 C211 C212 -127.5(3) . . . . ?
C27 P2 C211 C212 125.3(3) . . . . ?
C221 P2 C211 C216 56.3(4) . . . . ?
C27 P2 C211 C216 -50.9(4) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
P2 C211 C212 C213 -176.2(4) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
P2 C211 C216 C215 176.0(4) . . . . ?
C211 P2 C221 C222 93.5(3) . . . . ?
C27 P2 C221 C222 -162.7(3) . . . . ?
C211 P2 C221 C226 -82.4(3) . . . . ?
C27 P2 C221 C226 21.5(4) . . . . ?
C226 C221 C222 C223 0.0 . . . . ?
P2 C221 C222 C223 -176.1(2) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C224 C225 C226 C221 0.0 . . . . ?
C222 C221 C226 C225 0.0 . . . . ?
P2 C221 C226 C225 175.6(3) . . . . ?
C39 O32 C32 C31 -103.6(8) . . . . ?
C39 O32 C32 C33 79.0(9) . . . . ?
C36 C31 C32 O32 -179.1(6) . . . . ?
C37 C31 C32 O32 -4.9(11) . . . . ?
C36 C31 C32 C33 -1.8(11) . . . . ?
C37 C31 C32 C33 172.4(7) . . . . ?
O32 C32 C33 C34 175.7(7) . . . . ?
C31 C32 C33 C34 -1.6(11) . . . . ?
O32 C32 C33 C38 -1.2(11) . . . . ?
C31 C32 C33 C38 -178.5(7) . . . . ?
C32 C33 C34 C35 5.8(11) . . . . ?
C38 C33 C34 C35 -177.4(7) . . . . ?
C33 C34 C35 C36 -6.4(12) . . . . ?
C33 C34 C35 C28 177.5(7) . . . . ?
C61 C28 C35 C36 -142.9(8) . . . . ?
C23 C28 C35 C36 88.2(9) . . . . ?
C61 C28 C35 C34 33.2(11) . . . . ?
C23 C28 C35 C34 -95.8(8) . . . . ?
C34 C35 C36 O36 -175.9(7) . . . . ?
C28 C35 C36 O36 0.3(11) . . . . ?
C34 C35 C36 C31 2.7(12) . . . . ?
C28 C35 C36 C31 178.8(7) . . . . ?
C29 O36 C36 C35 -78.7(9) . . . . ?
C29 O36 C36 C31 102.7(8) . . . . ?
C32 C31 C36 C35 1.3(12) . . . . ?
C37 C31 C36 C35 -172.6(7) . . . . ?
C32 C31 C36 O36 179.8(6) . . . . ?
C37 C31 C36 O36 6.0(11) . . . . ?
C32 C31 C37 P3 78.1(9) . . . . ?
C36 C31 C37 P3 -108.0(8) . . . . ?
C321 P3 C37 C31 -173.7(6) . . . . ?
C311 P3 C37 C31 81.2(7) . . . . ?
C34 C33 C38 C45 95.5(9) . . . . ?
C32 C33 C38 C45 -87.8(8) . . . . ?
C34 C33 C38 C71 -35.1(11) . . . . ?
C32 C33 C38 C71 141.6(7) . . . . ?
C32 O32 C39 O46 -95.0(8) . . . . ?
C46 O46 C39 O32 93.5(8) . . . . ?
C33 C38 C71 C72 -61.5(9) . . . . ?
C45 C38 C71 C72 171.1(6) . . . . ?
C38 C71 C72 C73 -40.5(10) . . . . ?
C71 C72 C73 C74 -167.1(7) . . . . ?
C72 C73 C74 C75 -169.8(5) . . . . ?
C37 P3 C311 C312 -113.2(4) . . . . ?
C321 P3 C311 C312 142.0(3) . . . . ?
C37 P3 C311 C316 68.0(4) . . . . ?
C321 P3 C311 C316 -36.8(4) . . . . ?
C316 C311 C312 C313 0.0 . . . . ?
P3 C311 C312 C313 -178.8(4) . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C316 0.0 . . . . ?
C314 C315 C316 C311 0.0 . . . . ?
C312 C311 C316 C315 0.0 . . . . ?
P3 C311 C316 C315 178.8(4) . . . . ?
C37 P3 C321 C322 -171.9(4) . . . . ?
C311 P3 C321 C322 -64.2(3) . . . . ?
C37 P3 C321 C326 13.4(5) . . . . ?
C311 P3 C321 C326 121.1(4) . . . . ?
C326 C321 C322 C323 0.0 . . . . ?
P3 C321 C322 C323 -174.9(4) . . . . ?
C321 C322 C323 C324 0.0 . . . . ?
C322 C323 C324 C325 0.0 . . . . ?
C323 C324 C325 C326 0.0 . . . . ?
C324 C325 C326 C321 0.0 . . . . ?
C322 C321 C326 C325 0.0 . . . . ?
P3 C321 C326 C325 174.5(4) . . . . ?
C49 O42 C42 C43 83.4(8) . . . . ?
C49 O42 C42 C41 -101.4(8) . . . . ?
C46 C41 C42 O42 -178.9(7) . . . . ?
C47 C41 C42 O42 2.8(11) . . . . ?
C46 C41 C42 C43 -3.7(11) . . . . ?
C47 C41 C42 C43 177.9(7) . . . . ?
O42 C42 C43 C44 176.8(6) . . . . ?
C41 C42 C43 C44 1.8(11) . . . . ?
O42 C42 C43 C48 -10.0(11) . . . . ?
C41 C42 C43 C48 175.0(7) . . . . ?
C42 C43 C44 C45 -0.5(11) . . . . ?
C48 C43 C44 C45 -173.4(7) . . . . ?
C43 C44 C45 C46 1.2(12) . . . . ?
C43 C44 C45 C38 176.4(6) . . . . ?
C33 C38 C45 C44 -92.4(9) . . . . ?
C71 C38 C45 C44 37.2(10) . . . . ?
C33 C38 C45 C46 82.8(8) . . . . ?
C71 C38 C45 C46 -147.6(7) . . . . ?
C39 O46 C46 C45 -81.4(9) . . . . ?
C39 O46 C46 C41 103.8(8) . . . . ?
C44 C45 C46 O46 -177.9(7) . . . . ?
C38 C45 C46 O46 6.9(11) . . . . ?
C44 C45 C46 C41 -3.2(12) . . . . ?
C38 C45 C46 C41 -178.5(7) . . . . ?
C42 C41 C46 O46 179.3(7) . . . . ?
C47 C41 C46 O46 -2.3(11) . . . . ?
C42 C41 C46 C45 4.4(11) . . . . ?
C47 C41 C46 C45 -177.3(7) . . . . ?
C46 C41 C47 P4 68.9(9) . . . . ?
C42 C41 C47 P4 -112.8(8) . . . . ?
C431 P4 C47 C41 86.8(6) . . . . ?
C411 P4 C47 C41 -167.1(6) . . . . ?
C421 P4 C47 C41 94.6(6) . . . . ?
C44 C43 C48 C15 89.7(9) . . . . ?
C42 C43 C48 C15 -83.0(9) . . . . ?
C44 C43 C48 C81 -38.2(10) . . . . ?
C42 C43 C48 C81 149.0(7) . . . . ?
C14 C15 C48 C43 -86.9(9) . . . . ?
C16 C15 C48 C43 84.7(9) . . . . ?
C14 C15 C48 C81 40.2(10) . . . . ?
C16 C15 C48 C81 -148.2(7) . . . . ?
C42 O42 C49 O16 -92.2(8) . . . . ?
C16 O16 C49 O42 92.5(8) . . . . ?
C43 C48 C81 C82 -176.6(6) . . . . ?
C15 C48 C81 C82 56.8(9) . . . . ?
C48 C81 C82 C83 171.7(7) . . . . ?
C81 C82 C83 C84 172.2(7) . . . . ?
C82 C83 C84 C85 173.2(7) . . . . ?
C431 P4 C411 C412 -126.3(5) . . . . ?
C47 P4 C411 C412 123.8(4) . . . . ?
C421 P4 C411 C412 -131.8(3) . . . . ?
C431 P4 C411 C416 57.8(5) . . . . ?
C47 P4 C411 C416 -52.2(4) . . . . ?
C421 P4 C411 C416 52.2(4) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
P4 C411 C412 C413 -176.1(4) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
P4 C411 C416 C415 175.8(4) . . . . ?
C431 P4 C421 C422 -88(3) . . . . ?
C411 P4 C421 C422 53.2(3) . . . . ?
C47 P4 C421 C422 153.2(4) . . . . ?
C431 P4 C421 C426 92(3) . . . . ?
C411 P4 C421 C426 -126.9(3) . . . . ?
C47 P4 C421 C426 -26.8(4) . . . . ?
C426 C421 C422 C423 0.0 . . . . ?
P4 C421 C422 C423 179.96(6) . . . . ?
C421 C422 C423 C424 0.0 . . . . ?
C422 C423 C424 C425 0.0 . . . . ?
C423 C424 C425 C426 0.0 . . . . ?
C424 C425 C426 C421 0.0 . . . . ?
C422 C421 C426 C425 0.0 . . . . ?
P4 C421 C426 C425 -179.96(7) . . . . ?
C411 P4 C431 C432 97.4(4) . . . . ?
C47 P4 C431 C432 -159.6(5) . . . . ?
C421 P4 C431 C432 137(3) . . . . ?
C411 P4 C431 C436 -82.5(4) . . . . ?
C47 P4 C431 C436 20.5(5) . . . . ?
C421 P4 C431 C436 -42(3) . . . . ?
C436 C431 C432 C433 0.0 . . . . ?
P4 C431 C432 C433 -179.93(7) . . . . ?
C431 C432 C433 C434 0.0 . . . . ?
C432 C433 C434 C435 0.0 . . . . ?
C433 C434 C435 C436 0.0 . . . . ?
C434 C435 C436 C431 0.0 . . . . ?
C432 C431 C436 C435 0.0 . . . . ?
P4 C431 C436 C435 179.92(8) . . . . ?
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 0.023 -0.087 -0.042 268 50 ' '
2 0.023 0.087 0.458 268 50 ' '
3 0.523 0.413 0.958 268 50 ' '
4 0.523 0.587 0.458 268 50 ' '
