#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:22:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178780 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/34/4103436.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_4103436
loop_
_publ_author_name
'Steven Harthong'
'Béatrice Dubessy'
'Jérôme Vachon'
'Christophe Aronica'
'Jean-Christophe Mulatier'
'Jean-Pierre Dutasta'
_publ_contact_author_address
; Ecole Normale Supérieure de Lyon,
Laboratoire de Chimie,
46 allée d'Italie
69364 Lyon Cedex 07
France
;
_publ_contact_author_email       christophe.aronica@ens-lyon.fr
_publ_contact_author_fax         +0033472728860
_publ_contact_author_name        'Christophe Aronica'
_publ_contact_author_phone       +0033472728864
_publ_section_title
;
 Restricted Guest Tumbling in Phosphorylated Self-Assembled Capsules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15637
_journal_page_last               15643
_journal_paper_doi               10.1021/ja104388t
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C76 H62 Cl4 O12 P2'
_chemical_formula_sum            'C76 H62 Cl4 O12 P2'
_chemical_formula_weight         1371.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-10-23
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                102.010(5)
_cell_angle_beta                 94.551(5)
_cell_angle_gamma                109.412(6)
_cell_formula_units_Z            2
_cell_length_a                   11.4032(11)
_cell_length_b                   15.5339(16)
_cell_length_c                   21.616(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3486.2(6)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12137
_diffrn_reflns_theta_full        18.538
_diffrn_reflns_theta_max         22.069
_diffrn_reflns_theta_min         4.581
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1131
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.1955
_refine_ls_R_factor_gt           0.1439
_refine_ls_shift/su_max          0.152250
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.87 1.15 1.10 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1983
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1418
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5071
_reflns_number_total             7766
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1329
_oxford_refine_ls_scale          0.2070(12)
_oxford_reflns_number_all        7766
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'import in P -1'
_cod_data_source_file            ja104388t_si_002.cif
_cod_data_source_block           AB
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4103436
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
P1 P 0.0478(3) 0.7478(2) 0.07629(17) 0.0317 1.0000 Uani . .
O2 O 0.0047(7) 0.8358(5) 0.0903(4) 0.0289 1.0000 Uani . .
C3 C 0.0927(11) 0.9291(9) 0.1073(7) 0.0323 1.0000 Uani . .
C4 C 0.1029(11) 0.9785(9) 0.0591(7) 0.0376 1.0000 Uani . .
C5 C 0.1855(12) 1.0690(9) 0.0705(6) 0.0312 1.0000 Uani . .
O6 O 0.1894(10) 1.1138(7) 0.0231(5) 0.0609 1.0000 Uani . U
C7 C 0.2595(12) 1.1159(8) 0.1326(6) 0.0298 1.0000 Uani . .
C8 C 0.3519(12) 1.2177(9) 0.1471(6) 0.0339 1.0000 Uani . .
C9 C 0.4824(13) 1.2219(9) 0.1272(7) 0.0359 1.0000 Uani . .
C10 C 0.5736(11) 1.2125(8) 0.1691(6) 0.0293 1.0000 Uani . .
C11 C 0.6917(12) 1.2147(8) 0.1540(6) 0.0297 1.0000 Uani . .
C12 C 0.7126(11) 1.2246(8) 0.0926(6) 0.0286 1.0000 Uani . .
O13 O 0.8243(8) 1.2233(6) 0.0752(4) 0.0360 1.0000 Uani . .
C14 C 0.6249(12) 1.2375(9) 0.0507(7) 0.0373 1.0000 Uani . .
C15 C 0.5081(12) 1.2346(8) 0.0687(6) 0.0307 1.0000 Uani . .
O16 O 0.4192(7) 1.2459(6) 0.0275(4) 0.0334 1.0000 Uani . .
C17 C 0.7912(12) 1.2058(9) 0.2005(7) 0.0351 1.0000 Uani . .
C18 C 0.7671(11) 1.0977(9) 0.1958(6) 0.0338 1.0000 Uani . .
C19 C 0.6937(11) 1.0526(9) 0.2365(6) 0.0285 1.0000 Uani . U
C26 C 0.6725(11) 0.9621(9) 0.2375(6) 0.0326 1.0000 Uani . .
C27 C 0.5879(12) 0.9114(9) 0.2804(6) 0.0343 1.0000 Uani . .
C28 C 0.4541(12) 0.8656(9) 0.2457(6) 0.0335 1.0000 Uani . .
C29 C 0.3634(12) 0.9107(9) 0.2495(6) 0.0321 1.0000 Uani . .
C30 C 0.2431(12) 0.8672(9) 0.2167(6) 0.0322 1.0000 Uani . .
C31 C 0.1492(12) 0.9187(9) 0.2198(6) 0.0327 1.0000 Uani . .
C32 C 0.1589(11) 0.9701(8) 0.1679(6) 0.0257 1.0000 Uani . .
C33 C 0.2450(11) 1.0650(9) 0.1782(6) 0.0311 1.0000 Uani . U
C35 C 0.1579(11) 0.9783(9) 0.2868(6) 0.0331 1.0000 Uani . .
C36 C 0.0504(12) 1.0140(10) 0.2951(6) 0.0371 1.0000 Uani . .
C37 C 0.0649(15) 1.0828(12) 0.3577(9) 0.0627 1.0000 Uani . U
C38 C 0.0816(17) 1.0576(14) 0.4150(10) 0.0764 1.0000 Uani . U
C39 C 0.0990(19) 1.1238(18) 0.4745(8) 0.0895 1.0000 Uani . U
C40 C 0.106(2) 1.2165(16) 0.4741(12) 0.0963 1.0000 Uani . U
C41 C 0.093(2) 1.2386(15) 0.4197(11) 0.0944 1.0000 Uani . U
C42 C 0.0717(19) 1.1754(13) 0.3604(9) 0.0737 1.0000 Uani . U
C46 C 0.2103(13) 0.7768(9) 0.1783(6) 0.0350 1.0000 Uani . .
O47 O 0.0845(7) 0.7307(6) 0.1437(4) 0.0318 1.0000 Uani . .
C48 C 0.2925(11) 0.7285(8) 0.1713(6) 0.0288 1.0000 Uani . .
C49 C 0.4131(12) 0.7748(9) 0.2058(7) 0.0335 1.0000 Uani . .
O50 O 0.4927(8) 0.7231(6) 0.2014(4) 0.0324 1.0000 Uani . .
P51 P 0.5949(3) 0.7322(2) 0.15505(17) 0.0316 1.0000 Uani . .
O52 O 0.7166(8) 0.8180(6) 0.1914(4) 0.0323 1.0000 Uani . .
C54 C 0.7290(11) 0.9132(8) 0.1917(6) 0.0295 1.0000 Uani . .
C56 C 0.7991(12) 0.9543(8) 0.1521(7) 0.0339 1.0000 Uani . .
C58 C 0.8209(11) 1.0497(8) 0.1536(6) 0.0298 1.0000 Uani . .
O60 O 0.5464(8) 0.7370(6) 0.0924(4) 0.0378 1.0000 Uani . .
C61 C 0.6366(13) 0.6336(9) 0.1613(6) 0.0370 1.0000 Uani . .
C62 C 0.5341(13) 0.5458(10) 0.1471(7) 0.0416 1.0000 Uani . .
C66 C 0.7569(11) 0.6349(9) 0.1734(6) 0.0358 1.0000 Uani . .
C67 C 0.7790(13) 0.5525(10) 0.1730(7) 0.0442 1.0000 Uani . .
C68 C 0.6802(15) 0.4688(9) 0.1603(7) 0.0430 1.0000 Uani . .
C69 C 0.5581(15) 0.4635(10) 0.1462(8) 0.0503 1.0000 Uani . .
C70 C 0.6015(15) 0.9765(12) 0.3459(8) 0.0565 1.0000 Uani . U
C71 C 0.7296(15) 1.0062(13) 0.3882(7) 0.0622 1.0000 Uani . .
C72 C 0.7290(19) 1.0508(18) 0.4533(12) 0.0918 1.0000 Uani . U
C74 C 0.769(2) 1.123(2) 0.4868(13) 0.1164 1.0000 Uani D U
C76 C 0.764(2) 1.181(2) 0.5493(10) 0.1096 1.0000 Uani D U
C77 C 0.710(2) 1.1261(18) 0.5789(13) 0.1073 1.0000 Uani . U
C78 C 0.655(3) 1.0217(18) 0.5550(11) 0.1096 1.0000 Uani . U
C79 C 0.666(2) 0.9847(15) 0.4940(10) 0.0909 1.0000 Uani . U
C85 C 0.8088(14) 1.2637(10) 0.2675(7) 0.0482 1.0000 Uani . U
C86 C 0.8633(15) 1.3704(9) 0.2713(7) 0.0472 1.0000 Uani . .
C91 C 0.3660(12) 1.2726(9) 0.2173(6) 0.0336 1.0000 Uani . .
C92 C 0.2426(13) 1.2802(10) 0.2358(7) 0.0451 1.0000 Uani . .
C93 C 0.2067(12) 1.3527(9) 0.2127(7) 0.0385 1.0000 Uani . .
C94 C 0.2482(18) 1.4448(12) 0.2500(11) 0.0774 1.0000 Uani . U
C95 C 0.2113(19) 1.5147(12) 0.2303(10) 0.0782 1.0000 Uani . U
C96 C 0.133(2) 1.4909(13) 0.1719(10) 0.0783 1.0000 Uani . U
C97 C 0.0884(15) 1.3963(13) 0.1338(9) 0.0638 1.0000 Uani . U
C98 C 0.1255(15) 1.3311(11) 0.1551(8) 0.0566 1.0000 Uani . U
O102 O 0.1524(8) 0.7590(6) 0.0391(4) 0.0412 1.0000 Uani . .
C103 C -0.0938(12) 0.6515(9) 0.0430(6) 0.0343 1.0000 Uani . .
C104 C -0.0898(12) 0.5583(9) 0.0373(6) 0.0369 1.0000 Uani . .
C105 C -0.1953(14) 0.4818(9) 0.0117(7) 0.0453 1.0000 Uani . .
C106 C -0.3069(13) 0.4916(9) -0.0092(7) 0.0422 1.0000 Uani . .
C107 C -0.3133(12) 0.5793(11) -0.0038(7) 0.0443 1.0000 Uani . .
C108 C -0.2028(12) 0.6610(9) 0.0221(6) 0.0351 1.0000 Uani . .
Cl1 Cl 1.0551(4) 0.6993(4) 0.2911(2) 0.0843 1.0000 Uani . .
Cl2 Cl 0.8810(6) 0.7829(4) 0.3417(3) 0.0995 1.0000 Uani . .
O3 O 0.8951(8) 1.0876(7) 0.1128(5) 0.0517 1.0000 Uani . U
C2 C 1.009(2) 1.4822(14) 0.3660(10) 0.0820 1.0000 Uani . U
C1 C 0.9363(18) 0.6899(13) 0.3374(9) 0.0705 1.0000 Uani . .
C13 C 0.885(2) 1.4335(14) 0.3353(10) 0.0746 1.0000 Uani . U
C6 C 1.051(2) 1.5443(16) 0.4266(12) 0.0947 1.0000 Uani . U
Cl4 Cl 0.4759(11) 1.7154(7) 0.3705(5) 0.1715 1.0000 Uani . .
C20 C 0.842(2) 1.5158(14) 0.4331(11) 0.0887 1.0000 Uani . U
C21 C 0.954(3) 1.5534(16) 0.4581(12) 0.0986 1.0000 Uani . U
C16 C 0.812(2) 1.4452(15) 0.3682(14) 0.0982 1.0000 Uani . U
O1 O 0.4873(9) 0.1939(7) 0.3599(6) 0.0703 1.0000 Uani D U
Cl3 Cl 0.5942(11) 1.5703(9) 0.3562(7) 0.2070 1.0000 Uani . .
C24 C 0.4611(18) 0.9555(13) 0.0846(9) 0.0790 1.0000 Uani D U
O22 O 0.4382(17) 0.9944(11) 0.0203(9) 0.1342 1.0000 Uani D U
C23 C 0.543(3) 1.648(2) 0.3240(16) 0.1398 1.0000 Uani . .
C22 C 0.429(2) 0.2493(16) 0.4135(10) 0.0967 1.0000 Uani D U
H41 H 0.0532 0.9488 0.0179 0.0471 1.0000 Uiso . .
H81 H 0.3160 1.2503 0.1201 0.0482 1.0000 Uiso . .
H101 H 0.5551 1.2043 0.2097 0.0391 1.0000 Uiso . .
H141 H 0.6434 1.2484 0.0103 0.0453 1.0000 Uiso . .
H171 H 0.8732 1.2310 0.1850 0.0490 1.0000 Uiso . .
H191 H 0.6569 1.0867 0.2653 0.0363 1.0000 Uiso . .
H271 H 0.6162 0.8599 0.2880 0.0431 1.0000 Uiso . .
H291 H 0.3872 0.9729 0.2765 0.0492 1.0000 Uiso . .
H311 H 0.0630 0.8688 0.2093 0.0471 1.0000 Uiso . .
H331 H 0.2951 1.0943 0.2188 0.0412 1.0000 Uiso . .
H351 H 0.2383 1.0329 0.2960 0.0422 1.0000 Uiso . .
H352 H 0.1609 0.9410 0.3176 0.0422 1.0000 Uiso . .
H362 H 0.0430 1.0454 0.2605 0.0512 1.0000 Uiso . .
H361 H -0.0272 0.9599 0.2896 0.0513 1.0000 Uiso . .
H481 H 0.2671 0.6674 0.1449 0.0423 1.0000 Uiso . .
H561 H 0.8343 0.9194 0.1229 0.0463 1.0000 Uiso . .
H621 H 0.4502 0.5439 0.1390 0.0543 1.0000 Uiso . .
H661 H 0.8260 0.6930 0.1821 0.0473 1.0000 Uiso . .
H671 H 0.8621 0.5545 0.1828 0.0631 1.0000 Uiso . .
H681 H 0.6966 0.4133 0.1608 0.0521 1.0000 Uiso . .
H691 H 0.4915 0.4051 0.1362 0.0651 1.0000 Uiso . .
H702 H 0.5867 1.0338 0.3398 0.0692 1.0000 Uiso . .
H701 H 0.5364 0.9456 0.3693 0.0691 1.0000 Uiso . .
H711 H 0.7952 1.0491 0.3701 0.0722 1.0000 Uiso . .
H712 H 0.7503 0.9489 0.3861 0.0723 1.0000 Uiso . .
H851 H 0.8644 1.2475 0.2963 0.0662 1.0000 Uiso . .
H852 H 0.7267 1.2484 0.2815 0.0660 1.0000 Uiso . .
H862 H 0.9423 1.3843 0.2541 0.0621 1.0000 Uiso . .
H861 H 0.8044 1.3847 0.2427 0.0623 1.0000 Uiso . .
H911 H 0.4286 1.3368 0.2236 0.0412 1.0000 Uiso . .
H912 H 0.4004 1.2412 0.2459 0.0412 1.0000 Uiso . .
H922 H 0.2476 1.2938 0.2824 0.0631 1.0000 Uiso . .
H921 H 0.1737 1.2191 0.2175 0.0632 1.0000 Uiso . .
H941 H 0.3026 1.4620 0.2902 0.1081 1.0000 Uiso . .
H951 H 0.2376 1.5760 0.2569 0.0951 1.0000 Uiso . .
H961 H 0.1107 1.5382 0.1581 0.0960 1.0000 Uiso . .
H971 H 0.0331 1.3781 0.0940 0.0911 1.0000 Uiso . .
H981 H 0.0934 1.2682 0.1301 0.0700 1.0000 Uiso . .
H1041 H -0.0131 0.5515 0.0514 0.0433 1.0000 Uiso . .
H1051 H -0.1928 0.4211 0.0078 0.0590 1.0000 Uiso . .
H1061 H -0.3803 0.4377 -0.0269 0.0552 1.0000 Uiso . .
H1071 H -0.3904 0.5855 -0.0172 0.0552 1.0000 Uiso . .
H1081 H -0.2047 0.7222 0.0242 0.0421 1.0000 Uiso . .
H21 H 1.0733 1.4707 0.3434 0.0903 1.0000 Uiso . .
H11 H 0.9678 0.6888 0.3804 0.1061 1.0000 Uiso . .
H12 H 0.8663 0.6305 0.3185 0.1061 1.0000 Uiso . .
H61 H 1.1362 1.5780 0.4448 0.1152 1.0000 Uiso . .
H241 H 0.3829 0.9098 0.0891 0.1131 1.0000 Uiso . .
H243 H 0.4902 1.0067 0.1223 0.1131 1.0000 Uiso . .
H242 H 0.5233 0.9254 0.0788 0.1131 1.0000 Uiso . .
H231 H 0.6218 1.6932 0.3119 0.1801 1.0000 Uiso . .
H232 H 0.4878 1.6125 0.2839 0.1801 1.0000 Uiso . .
H371 H 0.0838 0.9961 0.4139 0.0991 1.0000 Uiso . .
H372 H 0.1039 1.1050 0.5146 0.1038 1.0000 Uiso . .
H373 H 0.1186 1.2628 0.5132 0.1108 1.0000 Uiso . .
H374 H 0.1028 1.3044 0.4209 0.1368 1.0000 Uiso . .
H375 H 0.0627 1.1947 0.3214 0.0973 1.0000 Uiso . .
H721 H 0.6344 0.9159 0.4762 0.1108 1.0000 Uiso . .
H722 H 0.6128 0.9818 0.5823 0.1467 1.0000 Uiso . .
H723 H 0.6992 1.1535 0.6210 0.1173 1.0000 Uiso . .
H724 H 0.7992 1.2492 0.5647 0.1170 1.0000 Uiso . .
H725 H 0.8342 1.1659 0.4658 0.1308 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 P1 O47 . 106.5(5) yes
O2 P1 O102 . 114.0(5) yes
O47 P1 O102 . 111.3(5) yes
O2 P1 C103 . 103.9(5) yes
O47 P1 C103 . 103.2(5) yes
O102 P1 C103 . 116.9(6) yes
P1 O2 C3 . 121.7(7) yes
O2 C3 C4 . 115.9(11) yes
O2 C3 C32 . 121.7(11) yes
C4 C3 C32 . 122.2(11) yes
C3 C4 C5 . 120.6(12) yes
C3 C4 H41 . 120.3 no
C5 C4 H41 . 119.1 no
C4 C5 O6 . 118.2(12) yes
C4 C5 C7 . 120.1(11) yes
O6 C5 C7 . 121.6(11) yes
C5 C7 C8 . 121.3(10) yes
C5 C7 C33 . 117.0(10) yes
C8 C7 C33 . 121.7(11) yes
C7 C8 C9 . 111.2(10) yes
C7 C8 C91 . 113.0(10) yes
C9 C8 C91 . 111.9(10) yes
C7 C8 H81 . 106.9 no
C9 C8 H81 . 107.1 no
C91 C8 H81 . 106.2 no
C8 C9 C10 . 120.4(11) yes
C8 C9 C15 . 120.6(12) yes
C10 C9 C15 . 119.0(12) yes
C9 C10 C11 . 123.1(12) yes
C9 C10 H101 . 118.3 no
C11 C10 H101 . 118.5 no
C10 C11 C12 . 116.0(11) yes
C10 C11 C17 . 122.6(11) yes
C12 C11 C17 . 121.3(11) yes
C11 C12 O13 . 117.7(11) yes
C11 C12 C14 . 121.9(11) yes
O13 C12 C14 . 120.3(11) yes
C12 C14 C15 . 119.2(12) yes
C12 C14 H141 . 120.6 no
C15 C14 H141 . 120.2 no
C14 C15 C9 . 120.6(12) yes
C14 C15 O16 . 120.1(11) yes
C9 C15 O16 . 119.3(12) yes
C11 C17 C18 . 109.8(10) yes
C11 C17 C85 . 114.4(11) yes
C18 C17 C85 . 113.8(11) yes
C11 C17 H171 . 106.4 no
C18 C17 H171 . 105.7 no
C85 C17 H171 . 105.9 no
C17 C18 C19 . 119.5(11) yes
C17 C18 C58 . 120.4(11) yes
C19 C18 C58 . 120.1(12) yes
C18 C19 C26 . 123.4(12) yes
C18 C19 H191 . 119.1 no
C26 C19 H191 . 117.4 no
C19 C26 C27 . 123.5(11) yes
C19 C26 C54 . 115.0(11) yes
C27 C26 C54 . 121.4(10) yes
C26 C27 C28 . 109.7(10) yes
C26 C27 C70 . 111.7(11) yes
C28 C27 C70 . 113.7(11) yes
C26 C27 H271 . 108.0 no
C28 C27 H271 . 107.0 no
C70 C27 H271 . 106.5 no
C27 C28 C29 . 123.9(11) yes
C27 C28 C49 . 120.2(12) yes
C29 C28 C49 . 115.9(12) yes
C28 C29 C30 . 122.2(12) yes
C28 C29 H291 . 118.8 no
C30 C29 H291 . 119.0 no
C29 C30 C31 . 121.0(12) yes
C29 C30 C46 . 118.1(12) yes
C31 C30 C46 . 120.8(12) yes
C30 C31 C32 . 109.9(10) yes
C30 C31 C35 . 112.7(10) yes
C32 C31 C35 . 114.9(10) yes
C30 C31 H311 . 106.6 no
C32 C31 H311 . 106.0 no
C35 C31 H311 . 106.1 no
C31 C32 C3 . 123.0(10) yes
C31 C32 C33 . 121.2(11) yes
C3 C32 C33 . 115.7(11) yes
C32 C33 C7 . 124.3(11) yes
C32 C33 H331 . 117.9 no
C7 C33 H331 . 117.8 no
C31 C35 C36 . 114.4(10) yes
C31 C35 H351 . 107.5 no
C36 C35 H351 . 109.1 no
C31 C35 H352 . 108.8 no
C36 C35 H352 . 108.8 no
H351 C35 H352 . 108.1 no
C35 C36 C37 . 115.4(12) yes
C35 C36 H362 . 107.5 no
C37 C36 H362 . 107.9 no
C35 C36 H361 . 108.4 no
C37 C36 H361 . 109.5 no
H362 C36 H361 . 108.0 no
C36 C37 C38 . 119.9(16) yes
C36 C37 C42 . 121.4(16) yes
C38 C37 C42 . 118.5(17) yes
C37 C38 C39 . 119.9(19) yes
C37 C38 H371 . 119.4 no
C39 C38 H371 . 120.7 no
C38 C39 C40 . 118.9(19) yes
C38 C39 H372 . 120.3 no
C40 C39 H372 . 120.8 no
C39 C40 C41 . 119.6(19) yes
C39 C40 H373 . 121.0 no
C41 C40 H373 . 119.4 no
C40 C41 C42 . 123.5(20) yes
C40 C41 H374 . 117.9 no
C42 C41 H374 . 118.6 no
C37 C42 C41 . 119.4(18) yes
C37 C42 H375 . 119.9 no
C41 C42 H375 . 120.7 no
C30 C46 O47 . 118.5(12) yes
C30 C46 C48 . 123.5(12) yes
O47 C46 C48 . 118.0(11) yes
C46 O47 P1 . 120.7(7) yes
C46 C48 C49 . 116.6(11) yes
C46 C48 H481 . 121.2 no
C49 C48 H481 . 122.2 no
C28 C49 C48 . 123.8(12) yes
C28 C49 O50 . 120.2(12) yes
C48 C49 O50 . 115.9(11) yes
C49 O50 P51 . 123.5(7) yes
O50 P51 O52 . 107.0(5) yes
O50 P51 O60 . 111.9(5) yes
O52 P51 O60 . 115.3(5) yes
O50 P51 C61 . 99.7(5) yes
O52 P51 C61 . 102.6(5) yes
O60 P51 C61 . 118.6(6) yes
P51 O52 C54 . 121.2(7) yes
C26 C54 O52 . 118.9(10) yes
C26 C54 C56 . 122.9(11) yes
O52 C54 C56 . 118.0(10) yes
C54 C56 C58 . 120.1(11) yes
C54 C56 H561 . 119.9 no
C58 C56 H561 . 120.0 no
C56 C58 C18 . 118.4(12) yes
C56 C58 O3 . 117.1(11) yes
C18 C58 O3 . 124.5(11) yes
P51 C61 C62 . 115.2(10) yes
P51 C61 C66 . 125.5(10) yes
C62 C61 C66 . 119.1(12) yes
C61 C62 C69 . 119.5(12) yes
C61 C62 H621 . 120.0 no
C69 C62 H621 . 120.5 no
C61 C66 C67 . 120.6(12) yes
C61 C66 H661 . 119.7 no
C67 C66 H661 . 119.6 no
C66 C67 C68 . 119.9(12) yes
C66 C67 H671 . 119.9 no
C68 C67 H671 . 120.1 no
C67 C68 C69 . 121.6(12) yes
C67 C68 H681 . 119.0 no
C69 C68 H681 . 119.4 no
C62 C69 C68 . 119.2(13) yes
C62 C69 H691 . 120.3 no
C68 C69 H691 . 120.5 no
C27 C70 C71 . 114.6(13) yes
C27 C70 H702 . 108.8 no
C71 C70 H702 . 108.9 no
C27 C70 H701 . 109.6 no
C71 C70 H701 . 107.8 no
H702 C70 H701 . 106.9 no
C70 C71 C72 . 112.2(15) yes
C70 C71 H711 . 109.4 no
C72 C71 H711 . 110.0 no
C70 C71 H712 . 107.4 no
C72 C71 H712 . 110.6 no
H711 C71 H712 . 107.0 no
C71 C72 C74 . 139(3) yes
C71 C72 C79 . 115.7(20) yes
C74 C72 C79 . 105(2) yes
C72 C74 C76 . 145(3) yes
C72 C74 H725 . 108.3 no
C76 C74 H725 . 107.1 no
C74 C76 C77 . 106(3) yes
C74 C76 H724 . 127.8 no
C77 C76 H724 . 126.4 no
C76 C77 C78 . 126(2) yes
C76 C77 H723 . 115.8 no
C78 C77 H723 . 117.9 no
C77 C78 C79 . 117(2) yes
C77 C78 H722 . 121.2 no
C79 C78 H722 . 121.8 no
C72 C79 C78 . 119(2) yes
C72 C79 H721 . 120.2 no
C78 C79 H721 . 120.5 no
C17 C85 C86 . 111.5(12) yes
C17 C85 H851 . 110.2 no
C86 C85 H851 . 109.8 no
C17 C85 H852 . 108.0 no
C86 C85 H852 . 109.2 no
H851 C85 H852 . 108.0 no
C85 C86 C13 . 115.8(13) yes
C85 C86 H862 . 108.8 no
C13 C86 H862 . 109.1 no
C85 C86 H861 . 107.9 no
C13 C86 H861 . 108.2 no
H862 C86 H861 . 106.7 no
C8 C91 C92 . 113.2(11) yes
C8 C91 H911 . 108.7 no
C92 C91 H911 . 108.9 no
C8 C91 H912 . 108.5 no
C92 C91 H912 . 110.2 no
H911 C91 H912 . 107.2 no
C91 C92 C93 . 114.2(11) yes
C91 C92 H922 . 110.0 no
C93 C92 H922 . 108.5 no
C91 C92 H921 . 109.0 no
C93 C92 H921 . 107.3 no
H922 C92 H921 . 107.6 no
C92 C93 C94 . 120.3(14) yes
C92 C93 C98 . 122.2(13) yes
C94 C93 C98 . 117.4(15) yes
C93 C94 C95 . 121.5(18) yes
C93 C94 H941 . 119.8 no
C95 C94 H941 . 118.6 no
C94 C95 C96 . 119.3(17) yes
C94 C95 H951 . 120.3 no
C96 C95 H951 . 120.4 no
C95 C96 C97 . 119.5(18) yes
C95 C96 H961 . 119.2 no
C97 C96 H961 . 121.3 no
C96 C97 C98 . 119.0(17) yes
C96 C97 H971 . 121.0 no
C98 C97 H971 . 120.0 no
C93 C98 C97 . 123.2(15) yes
C93 C98 H981 . 118.6 no
C97 C98 H981 . 118.2 no
P1 C103 C104 . 117.0(10) yes
P1 C103 C108 . 123.6(10) yes
C104 C103 C108 . 119.4(12) yes
C103 C104 C105 . 119.6(12) yes
C103 C104 H1041 . 119.5 no
C105 C104 H1041 . 120.9 no
C104 C105 C106 . 120.9(12) yes
C104 C105 H1051 . 119.8 no
C106 C105 H1051 . 119.3 no
C105 C106 C107 . 120.5(12) yes
C105 C106 H1061 . 120.4 no
C107 C106 H1061 . 119.1 no
C106 C107 C108 . 119.6(12) yes
C106 C107 H1071 . 120.1 no
C108 C107 H1071 . 120.4 no
C107 C108 C103 . 120.0(11) yes
C107 C108 H1081 . 120.6 no
C103 C108 H1081 . 119.4 no
C13 C2 C6 . 127(2) yes
C13 C2 H21 . 116.5 no
C6 C2 H21 . 116.0 no
Cl2 C1 Cl1 . 111.8(9) yes
Cl2 C1 H11 . 109.7 no
Cl1 C1 H11 . 109.3 no
Cl2 C1 H12 . 108.8 no
Cl1 C1 H12 . 109.1 no
H11 C1 H12 . 108.1 no
C86 C13 C2 . 117.9(18) yes
C86 C13 C16 . 130(2) yes
C2 C13 C16 . 112(2) yes
C2 C6 C21 . 112.9(20) yes
C2 C6 H61 . 124.8 no
C21 C6 H61 . 122.3 no
C21 C20 C16 . 117(2) yes
C6 C21 C20 . 123(2) yes
C20 C16 C13 . 127(2) yes
O22 C24 H241 . 109.3 no
O22 C24 H243 . 110.4 no
H241 C24 H243 . 109.3 no
O22 C24 H242 . 108.9 no
H241 C24 H242 . 109.0 no
H243 C24 H242 . 109.9 no
C24 O22 O22 2_675 110(2) yes
Cl3 C23 Cl4 . 118.6(20) yes
Cl3 C23 H231 . 106.0 no
Cl4 C23 H231 . 107.3 no
Cl3 C23 H232 . 107.9 no
Cl4 C23 H232 . 110.4 no
H231 C23 H232 . 105.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O2 . 1.582(9) yes
P1 O47 . 1.584(9) yes
P1 O102 . 1.473(9) yes
P1 C103 . 1.768(13) yes
O2 C3 . 1.412(15) yes
C3 C4 . 1.408(19) yes
C3 C32 . 1.367(17) yes
C4 C5 . 1.364(18) yes
C4 H41 . 0.950 no
C5 O6 . 1.349(16) yes
C5 C7 . 1.433(18) yes
C7 C8 . 1.531(18) yes
C7 C33 . 1.373(17) yes
C8 C9 . 1.565(18) yes
C8 C91 . 1.546(18) yes
C8 H81 . 0.995 no
C9 C10 . 1.390(18) yes
C9 C15 . 1.359(18) yes
C10 C11 . 1.402(18) yes
C10 H101 . 0.941 no
C11 C12 . 1.396(18) yes
C11 C17 . 1.517(18) yes
C12 O13 . 1.362(15) yes
C12 C14 . 1.388(18) yes
C14 C15 . 1.406(18) yes
C14 H141 . 0.951 no
C15 O16 . 1.376(15) yes
C17 C18 . 1.589(18) yes
C17 C85 . 1.50(2) yes
C17 H171 . 1.000 no
C18 C19 . 1.395(17) yes
C18 C58 . 1.370(18) yes
C19 C26 . 1.351(17) yes
C19 H191 . 0.947 no
C26 C27 . 1.533(18) yes
C26 C54 . 1.444(18) yes
C27 C28 . 1.507(18) yes
C27 C70 . 1.52(2) yes
C27 H271 . 0.995 no
C28 C29 . 1.427(18) yes
C28 C49 . 1.394(18) yes
C29 C30 . 1.368(18) yes
C29 H291 . 0.956 no
C30 C31 . 1.532(18) yes
C30 C46 . 1.385(18) yes
C31 C32 . 1.498(17) yes
C31 C35 . 1.524(18) yes
C31 H311 . 1.001 no
C32 C33 . 1.432(17) yes
C33 H331 . 0.941 no
C35 C36 . 1.512(18) yes
C35 H351 . 0.991 no
C35 H352 . 0.976 no
C36 C37 . 1.50(2) yes
C36 H362 . 0.988 no
C36 H361 . 0.974 no
C37 C38 . 1.39(3) yes
C37 C42 . 1.40(2) yes
C38 C39 . 1.42(3) yes
C38 H371 . 0.959 no
C39 C40 . 1.42(3) yes
C39 H372 . 0.975 no
C40 C41 . 1.30(3) yes
C40 H373 . 0.954 no
C41 C42 . 1.39(3) yes
C41 H374 . 0.985 no
C42 H375 . 0.960 no
C46 O47 . 1.432(15) yes
C46 C48 . 1.381(18) yes
C48 C49 . 1.386(18) yes
C48 H481 . 0.936 no
C49 O50 . 1.395(15) yes
O50 P51 . 1.587(9) yes
P51 O52 . 1.575(9) yes
P51 O60 . 1.448(10) yes
P51 C61 . 1.776(14) yes
O52 C54 . 1.438(14) yes
C54 C56 . 1.333(17) yes
C56 C58 . 1.411(18) yes
C56 H561 . 0.945 no
C58 O3 . 1.359(15) yes
C61 C62 . 1.424(19) yes
C61 C66 . 1.368(18) yes
C62 C69 . 1.39(2) yes
C62 H621 . 0.949 no
C66 C67 . 1.383(19) yes
C66 H661 . 0.950 no
C67 C68 . 1.365(19) yes
C67 H671 . 0.944 no
C68 C69 . 1.37(2) yes
C68 H681 . 0.942 no
C69 H691 . 0.939 no
C70 C71 . 1.53(2) yes
C70 H702 . 0.990 no
C70 H701 . 0.980 no
C71 C72 . 1.43(3) yes
C71 H711 . 0.990 no
C71 H712 . 0.987 no
C72 C74 . 1.12(3) yes
C72 C79 . 1.53(3) yes
C74 C76 . 1.48(3) yes
C74 H725 . 1.025 no
C76 C77 . 1.21(3) yes
C76 H724 . 0.971 no
C77 C78 . 1.49(3) yes
C77 H723 . 0.958 no
C78 C79 . 1.36(3) yes
C78 H722 . 0.982 no
C79 H721 . 0.986 no
C85 C86 . 1.55(2) yes
C85 H851 . 0.980 no
C85 H852 . 0.976 no
C86 C13 . 1.47(2) yes
C86 H862 . 0.976 no
C86 H861 . 0.986 no
C91 C92 . 1.528(19) yes
C91 H911 . 0.989 no
C91 H912 . 0.994 no
C92 C93 . 1.48(2) yes
C92 H922 . 0.977 no
C92 H921 . 0.987 no
C93 C94 . 1.39(2) yes
C93 C98 . 1.40(2) yes
C94 C95 . 1.42(2) yes
C94 H941 . 0.959 no
C95 C96 . 1.39(3) yes
C95 H951 . 0.940 no
C96 C97 . 1.43(3) yes
C96 H961 . 0.946 no
C97 C98 . 1.37(2) yes
C97 H971 . 0.954 no
C98 H981 . 0.945 no
C103 C104 . 1.442(19) yes
C103 C108 . 1.354(18) yes
C104 C105 . 1.355(19) yes
C104 H1041 . 0.950 no
C105 C106 . 1.38(2) yes
C105 H1051 . 0.938 no
C106 C107 . 1.37(2) yes
C106 H1061 . 0.948 no
C107 C108 . 1.428(19) yes
C107 H1071 . 0.945 no
C108 H1081 . 0.951 no
Cl1 C1 . 1.732(17) yes
Cl2 C1 . 1.746(19) yes
C2 C13 . 1.40(3) yes
C2 C6 . 1.40(3) yes
C2 H21 . 0.953 no
C1 H11 . 0.975 no
C1 H12 . 0.979 no
C13 C16 . 1.16(3) yes
C6 C21 . 1.38(3) yes
C6 H61 . 0.942 no
Cl4 C23 . 1.71(3) yes
C20 C21 . 1.24(3) yes
C20 C16 . 1.52(3) yes
O1 C22 . 1.61(2) yes
Cl3 C23 . 1.74(3) yes
C24 O22 . 1.66(2) yes
C24 H241 . 0.965 no
C24 H243 . 0.959 no
C24 H242 . 0.972 no
O22 O22 2_675 1.70(3) yes
C23 H231 . 1.028 no
C23 H232 . 0.968 no
