#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/34/4103437.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_4103437
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         'C75.50 H67 I0.50 N0.50 O10 P2'
_chemical_formula_sum            'C75.5 H67 I0.5 N0.5 O10 P2'
_chemical_formula_weight         1266.76
_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             08-11-14
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                108.272(5)
_cell_angle_beta                 100.008(5)
_cell_angle_gamma                106.075(5)
_cell_formula_units_Z            2
_cell_length_a                   14.634(5)
_cell_length_b                   15.220(5)
_cell_length_c                   19.417(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3782(2)
_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      150
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.857
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11183
_diffrn_reflns_theta_full        18.623
_diffrn_reflns_theta_max         24.830
_diffrn_reflns_theta_min         1.507
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.62
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1906
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         6729
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.1236
_refine_ls_shift/su_max          0.082308
_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: 
 2.25 2.13 1.23 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2419
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1593
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6729
_reflns_number_total             11183
_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   0.1236
_oxford_refine_ls_scale          0.2692(12)
_oxford_reflns_number_all        11131
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'import in P -1'
_cod_data_source_file            ja104388t_si_003.cif
_cod_data_source_block           ABcomplex
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C75.50 H67 I0.50 N0.50 O10 P2'
_cod_database_code               4103437
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
I1 I 0.57604(15) 0.82763(12) 0.42692(10) 0.0772 0.5000 Uani . .
O6 O 0.6852(5) 0.3670(5) 0.1355(4) 0.0513 1.0000 Uani . .
P7 P 0.7097(2) 0.35481(18) 0.20745(14) 0.0439 1.0000 Uani . .
O9 O 0.6189(6) 0.3348(5) 0.2426(4) 0.0510 1.0000 Uani . .
C10 C 0.5513(8) 0.3852(8) 0.2379(6) 0.0464 1.0000 Uani . .
C11 C 0.4660(8) 0.3340(7) 0.1809(5) 0.0460 1.0000 Uani . .
C12 C 0.3944(8) 0.3768(7) 0.1724(6) 0.0454 1.0000 Uani . .
O13 O 0.3096(5) 0.3219(5) 0.1150(4) 0.0547 1.0000 Uani . .
O16 O 0.2340(5) 0.4361(5) 0.0550(4) 0.0487 1.0000 Uani . .
C17 C 0.3005(7) 0.5322(7) 0.0817(6) 0.0437 1.0000 Uani . .
C18 C 0.3126(7) 0.5796(7) 0.0313(5) 0.0414 1.0000 Uani . .
C20 C 0.3809(7) 0.6763(7) 0.0597(6) 0.0433 1.0000 Uani . .
O21 O 0.3950(5) 0.7262(4) 0.0120(4) 0.0443 1.0000 Uani . .
O24 O 0.5912(5) 0.8336(5) 0.0367(4) 0.0477 1.0000 Uani . .
C25 C 0.6488(7) 0.8367(6) 0.1017(5) 0.0388 1.0000 Uani . .
C26 C 0.7434(8) 0.8384(7) 0.1024(6) 0.0445 1.0000 Uani . .
C27 C 0.8067(7) 0.8411(6) 0.1668(6) 0.0431 1.0000 Uani . .
O28 O 0.9006(5) 0.8418(4) 0.1630(4) 0.0444 1.0000 Uani . .
P30 P 0.92354(19) 0.74227(18) 0.14758(15) 0.0427 1.0000 Uani . .
O31 O 0.8393(5) 0.6549(5) 0.0925(4) 0.0496 1.0000 Uani . .
O34 O 0.9553(5) 0.7349(4) 0.2272(4) 0.0459 1.0000 Uani . .
C35 C 0.8845(7) 0.6878(7) 0.2562(5) 0.0436 1.0000 Uani . .
C36 C 0.8711(8) 0.5904(7) 0.2490(6) 0.0484 1.0000 Uani . .
C37 C 0.8075(8) 0.5476(7) 0.2800(6) 0.0479 1.0000 Uani . .
O38 O 0.7966(5) 0.4467(5) 0.2712(4) 0.0472 1.0000 Uani . .
C39 C 0.7490(7) 0.5927(7) 0.3203(5) 0.0409 1.0000 Uani . .
C41 C 0.5736(8) 0.4798(8) 0.2888(6) 0.0485 1.0000 Uani . .
C44 C 0.6312(9) 0.5751(9) 0.1486(6) 0.0575 1.0000 Uani . .
N46 N 0.557(3) 0.530(3) 0.072(3) 0.0335 0.5000 Uani . U
C47 C 0.4893(8) 0.4462(7) 0.0439(5) 0.0417 1.0000 Uani . U
C48 C 0.4246(7) 0.4097(7) -0.0267(6) 0.0424 1.0000 Uani . U
C49 C 0.5026(8) 0.5228(7) 0.2769(5) 0.0431 1.0000 Uani . .
C50 C 0.4137(8) 0.4756(7) 0.2215(5) 0.0458 1.0000 Uani . .
C52 C 0.3347(8) 0.5233(7) 0.2122(5) 0.0441 1.0000 Uani . .
C53 C 0.3520(7) 0.5778(7) 0.1572(6) 0.0412 1.0000 Uani . .
C54 C 0.4207(8) 0.6723(7) 0.1833(5) 0.0419 1.0000 Uani . .
C55 C 0.4354(7) 0.7246(6) 0.1354(5) 0.0391 1.0000 Uani . .
C56 C 0.5094(8) 0.8325(7) 0.1652(5) 0.0425 1.0000 Uani . .
C57 C 0.6138(7) 0.8368(6) 0.1657(5) 0.0392 1.0000 Uani . .
C59 C 0.6809(8) 0.8379(7) 0.2274(5) 0.0450 1.0000 Uani . .
C60 C 0.7765(7) 0.8424(6) 0.2313(5) 0.0382 1.0000 Uani . .
C61 C 0.8463(7) 0.8446(7) 0.3011(5) 0.0436 1.0000 Uani . .
C62 C 0.8335(8) 0.7414(7) 0.2955(5) 0.0451 1.0000 Uani . .
C63 C 0.7656(8) 0.6895(7) 0.3269(5) 0.0431 1.0000 Uani . .
C65 C 0.8381(8) 0.9131(8) 0.3754(5) 0.0509 1.0000 Uani . .
C66 C 0.8676(13) 1.0209(11) 0.3747(8) 0.0945 1.0000 Uani . .
C73 C 0.4995(7) 0.8946(7) 0.2387(5) 0.0426 1.0000 Uani . .
C75 C 0.5442(8) 1.0087(7) 0.2541(6) 0.0513 1.0000 Uani . .
C76 C 0.4807(9) 1.0349(7) 0.2008(7) 0.0519 1.0000 Uani . .
C77 C 0.3939(12) 1.0461(9) 0.2083(8) 0.0736 1.0000 Uani . .
C78 C 0.3310(11) 1.0613(11) 0.1540(11) 0.0843 1.0000 Uani . .
C79 C 0.3531(13) 1.0683(9) 0.0934(10) 0.0795 1.0000 Uani . .
C81 C 0.5025(12) 1.0387(10) 0.1345(11) 0.0851 1.0000 Uani . .
C82 C 0.4352(17) 1.0543(11) 0.0823(9) 0.0976 1.0000 Uani . .
C104 C 1.0355(8) 0.7719(7) 0.1222(7) 0.0534 1.0000 Uani . .
C105 C 1.1181(10) 0.7584(14) 0.1557(10) 0.0981 1.0000 Uani . .
C106 C 1.2022(11) 0.7740(16) 0.1316(11) 0.1053 1.0000 Uani . .
C107 C 1.2054(12) 0.8050(11) 0.0746(12) 0.0861 1.0000 Uani . .
C109 C 1.1223(15) 0.8158(13) 0.0398(12) 0.1057 1.0000 Uani . .
C111 C 1.0403(10) 0.8002(12) 0.0622(10) 0.0832 1.0000 Uani . .
C112 C 0.7504(11) 0.2566(9) 0.2067(7) 0.0732 1.0000 Uani . U
C113 C 0.7477(13) 0.1872(10) 0.1386(9) 0.0867 1.0000 Uani . U
C114 C 0.7788(16) 0.1092(11) 0.1401(13) 0.1123 1.0000 Uani . U
C116 C 0.8183(15) 0.1028(12) 0.2055(11) 0.1042 1.0000 Uani . U
C117 C 0.8241(16) 0.1722(14) 0.2749(10) 0.1106 1.0000 Uani . U
C118 C 0.7925(15) 0.2515(12) 0.2751(9) 0.1022 1.0000 Uani . U
C2 C 0.2453(9) 0.6274(8) 0.2767(7) 0.0564 1.0000 Uani . .
C3 C 0.3286(9) 0.5897(8) 0.2870(6) 0.0573 1.0000 Uani . .
C4 C 0.1402(11) 0.5462(9) 0.2309(9) 0.0724 1.0000 Uani . .
C5 C 0.6741(9) 0.5343(8) 0.3487(5) 0.0546 1.0000 Uani . .
C13 C 0.6664(10) 0.5979(8) 0.4262(6) 0.0560 1.0000 Uani . .
C9 C 0.0984(11) 0.5289(12) 0.1593(9) 0.0849 1.0000 Uani . .
C15 C 0.0058(15) 0.4512(16) 0.1183(11) 0.1103 1.0000 Uani . .
C16 C 0.0959(12) 0.4878(11) 0.2678(10) 0.0876 1.0000 Uani . .
C1 C -0.0385(15) 0.3966(16) 0.1512(17) 0.1169 1.0000 Uani . .
C6 C 0.8815(13) 1.0970(10) 0.4517(11) 0.0968 1.0000 Uani . .
C21 C 0.6173(18) 0.5437(15) 0.4605(9) 0.1175 1.0000 Uani . .
C24 C 0.0026(15) 0.4077(14) 0.222(2) 0.1353 1.0000 Uani . .
C34 C 0.965(2) 1.246(3) 0.5554(15) 0.2142 1.0000 Uani . .
C8 C 0.908(3) 1.2465(19) 0.5894(16) 0.1727 1.0000 Uani . .
C7 C 0.9530(18) 1.172(3) 0.491(2) 0.3433 1.0000 Uani . .
C80 C 0.840(3) 1.161(3) 0.573(3) 0.4089 1.0000 Uani . .
C84 C 0.6342(12) 0.5968(11) 0.5370(10) 0.1171 1.0000 Uani D U
C19 C 0.818(4) 1.089(2) 0.491(3) 0.2683 1.0000 Uani . .
C14 C 0.7028(13) 0.5954(12) 0.6007(11) 0.1385 1.0000 Uani D U
C23 C 0.6599(15) 0.7117(13) 0.6815(13) 0.1391 1.0000 Uani D U
C22 C 0.7181(14) 0.6585(14) 0.6802(12) 0.1426 1.0000 Uani D U
C32 C 0.5830(15) 0.6635(12) 0.5585(12) 0.1359 1.0000 Uani D U
C28 C 0.5926(16) 0.7266(11) 0.6334(14) 0.1455 1.0000 Uani D U
H111 H 0.4528 0.2699 0.1469 0.0402 1.0000 Uiso . .
H181 H 0.2784 0.5449 -0.0212 0.0381 1.0000 Uiso . .
H261 H 0.7708 0.8435 0.0626 0.0421 1.0000 Uiso . .
H361 H 0.9098 0.5575 0.2253 0.0392 1.0000 Uiso . .
H441 H 0.6937 0.6241 0.1524 0.0611 1.0000 Uiso . .
H442 H 0.6471 0.5225 0.1599 0.0610 1.0000 Uiso . .
H443 H 0.6029 0.6062 0.1850 0.0613 1.0000 Uiso . .
H471 H 0.4813 0.4101 0.0746 0.0481 1.0000 Uiso . .
H481 H 0.3776 0.3479 -0.0462 0.0353 1.0000 Uiso . .
H491 H 0.5193 0.5898 0.3066 0.0441 1.0000 Uiso . .
H521 H 0.2701 0.4688 0.1868 0.0442 1.0000 Uiso . .
H541 H 0.4549 0.7077 0.2349 0.0512 1.0000 Uiso . .
H561 H 0.4888 0.8607 0.1258 0.0370 1.0000 Uiso . .
H591 H 0.6606 0.8405 0.2711 0.0370 1.0000 Uiso . .
H611 H 0.9178 0.8747 0.2998 0.0352 1.0000 Uiso . .
H631 H 0.7297 0.7241 0.3540 0.0372 1.0000 Uiso . .
H651 H 0.8840 0.9157 0.4199 0.0490 1.0000 Uiso . .
H652 H 0.7712 0.8915 0.3781 0.0493 1.0000 Uiso . .
H661 H 0.9259 1.0349 0.3608 0.0912 1.0000 Uiso . .
H662 H 0.8117 1.0213 0.3402 0.0911 1.0000 Uiso . .
H731 H 0.5362 0.8852 0.2802 0.0372 1.0000 Uiso . .
H732 H 0.4311 0.8806 0.2380 0.0370 1.0000 Uiso . .
H751 H 0.5455 1.0445 0.3043 0.0541 1.0000 Uiso . .
H752 H 0.6101 1.0214 0.2486 0.0542 1.0000 Uiso . .
H771 H 0.3722 1.0465 0.2530 0.0661 1.0000 Uiso . .
H781 H 0.2738 1.0677 0.1617 0.1111 1.0000 Uiso . .
H791 H 0.3102 1.0849 0.0601 0.0810 1.0000 Uiso . .
H811 H 0.5622 1.0277 0.1244 0.1070 1.0000 Uiso . .
H821 H 0.4491 1.0534 0.0356 0.1022 1.0000 Uiso . .
H1051 H 1.1154 0.7342 0.1921 0.0921 1.0000 Uiso . .
H1061 H 1.2596 0.7761 0.1596 0.1040 1.0000 Uiso . .
H1071 H 1.2620 0.8192 0.0555 0.0961 1.0000 Uiso . .
H1091 H 1.1208 0.8241 -0.0003 0.1131 1.0000 Uiso . .
H1111 H 0.9854 0.8069 0.0337 0.0882 1.0000 Uiso . .
H1131 H 0.7256 0.1934 0.0942 0.0901 1.0000 Uiso . .
H1141 H 0.7734 0.0587 0.0955 0.1280 1.0000 Uiso . .
H1161 H 0.8482 0.0589 0.2062 0.1111 1.0000 Uiso . .
H1171 H 0.8423 0.1632 0.3201 0.1251 1.0000 Uiso . .
H1181 H 0.7935 0.2989 0.3200 0.1161 1.0000 Uiso . .
H21 H 0.2409 0.6644 0.3288 0.0571 1.0000 Uiso . .
H22 H 0.2599 0.6759 0.2539 0.0571 1.0000 Uiso . .
H31 H 0.3900 0.6433 0.3107 0.0602 1.0000 Uiso . .
H32 H 0.3176 0.5501 0.3178 0.0601 1.0000 Uiso . .
H51 H 0.6996 0.4839 0.3570 0.0542 1.0000 Uiso . .
H91 H 0.1320 0.5667 0.1337 0.0793 1.0000 Uiso . .
H151 H -0.0210 0.4523 0.0679 0.1080 1.0000 Uiso . .
H161 H 0.1236 0.5054 0.3236 0.1130 1.0000 Uiso . .
H11 H -0.0973 0.3482 0.1192 0.1271 1.0000 Uiso . .
H241 H -0.0318 0.3619 0.2339 0.1631 1.0000 Uiso . .
H53 H 0.5341 0.8079 0.0372 0.0571 1.0000 Uiso . .
H89 H 0.1878 0.3897 0.0198 0.0590 1.0000 Uiso . .
H97 H 0.2509 0.3102 0.0964 0.0591 1.0000 Uiso . .
H131 H 0.7311 0.6379 0.4590 0.0692 1.0000 Uiso . .
H132 H 0.6323 0.6409 0.4171 0.0692 1.0000 Uiso . .
H211 H 0.6359 0.4884 0.4559 0.1258 1.0000 Uiso . .
H212 H 0.5465 0.5213 0.4369 0.1258 1.0000 Uiso . .
H841 H 0.7365 0.5497 0.5899 0.1341 1.0000 Uiso . .
H842 H 0.7555 0.6529 0.7238 0.1409 1.0000 Uiso . .
H843 H 0.6670 0.7497 0.7311 0.1278 1.0000 Uiso . .
H844 H 0.5621 0.7758 0.6435 0.1457 1.0000 Uiso . .
H845 H 0.5472 0.6770 0.5136 0.1133 1.0000 Uiso . .
H61 H 0.7948 1.0073 0.4872 0.2249 1.0000 Uiso . .
H62 H 0.7719 1.1737 0.5725 0.3072 1.0000 Uiso . .
H63 H 0.9093 1.3077 0.6299 0.1583 1.0000 Uiso . .
H64 H 1.0278 1.3000 0.5791 0.1382 1.0000 Uiso . .
H65 H 1.0088 1.1722 0.4669 0.3636 1.0000 Uiso . .
H1 H 0.4600 0.7619 0.0204 0.0393 1.0000 Uiso . .
C461 C 0.570(4) 0.544(4) 0.071(4) 0.0381 0.5000 Uani . U
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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 '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'
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'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 . P7 O9 . 114.0(4) yes
O6 . P7 O38 . 113.6(4) yes
O9 . P7 O38 . 106.0(4) yes
O6 . P7 C112 . 116.9(5) yes
O9 . P7 C112 . 102.4(6) yes
O38 . P7 C112 . 102.4(5) yes
P7 . O9 C10 . 120.3(6) yes
O9 . C10 C11 . 115.5(9) yes
O9 . C10 C41 . 120.7(9) yes
C11 . C10 C41 . 123.8(9) yes
C10 . C11 C12 . 119.6(9) yes
C10 . C11 H111 . 122.1 no
C12 . C11 H111 . 118.2 no
C11 . C12 O13 . 117.3(9) yes
C11 . C12 C50 . 119.6(9) yes
O13 . C12 C50 . 123.0(9) yes
C12 . O13 H97 . 149.6 no
C17 . O16 H89 . 147.8 no
O16 . C17 C18 . 119.0(9) yes
O16 . C17 C53 . 118.8(9) yes
C18 . C17 C53 . 122.2(9) yes
C17 . C18 C20 . 117.8(8) yes
C17 . C18 H181 . 120.3 no
C20 . C18 H181 . 121.8 no
C18 . C20 O21 . 119.8(8) yes
C18 . C20 C55 . 121.8(9) yes
O21 . C20 C55 . 118.4(8) yes
C20 . O21 H1 . 113.1 no
C25 . O24 H53 . 104.0 no
O24 . C25 C26 . 116.7(9) yes
O24 . C25 C57 . 122.7(8) yes
C26 . C25 C57 . 120.6(8) yes
C25 . C26 C27 . 120.0(9) yes
C25 . C26 H261 . 122.8 no
C27 . C26 H261 . 116.9 no
C26 . C27 O28 . 116.7(9) yes
C26 . C27 C60 . 121.7(9) yes
O28 . C27 C60 . 121.6(8) yes
C27 . O28 P30 . 119.5(6) yes
O28 . P30 O31 . 112.4(4) yes
O28 . P30 O34 . 106.8(4) yes
O31 . P30 O34 . 113.2(4) yes
O28 . P30 C104 . 101.9(4) yes
O31 . P30 C104 . 117.1(5) yes
O34 . P30 C104 . 104.3(5) yes
P30 . O34 C35 . 120.7(5) yes
O34 . C35 C36 . 119.0(9) yes
O34 . C35 C62 . 119.0(9) yes
C36 . C35 C62 . 121.9(10) yes
C35 . C36 C37 . 118.8(10) yes
C35 . C36 H361 . 120.2 no
C37 . C36 H361 . 120.9 no
C36 . C37 O38 . 116.6(10) yes
C36 . C37 C39 . 125.2(9) yes
O38 . C37 C39 . 118.2(9) yes
C37 . O38 P7 . 122.2(5) yes
C37 . C39 C63 . 114.0(9) yes
C37 . C39 C5 . 120.3(9) yes
C63 . C39 C5 . 125.7(9) yes
C10 . C41 C49 . 115.4(9) yes
C10 . C41 C5 . 120.4(9) yes
C49 . C41 C5 . 124.0(9) yes
N46 . C44 H441 . 114.2 no
N46 . C44 H442 . 108.1 no
H441 . C44 H442 . 107.4 no
N46 . C44 H443 . 109.1 no
H441 . C44 H443 . 108.2 no
H442 . C44 H443 . 109.8 no
N46 . C44 C461 . 10(4) yes
H441 . C44 C461 . 104.7 no
H442 . C44 C461 . 114.1 no
H443 . C44 C461 . 112.3 no
C44 . N46 C48 2_665 113(2) yes
C44 . N46 C47 . 126(4) yes
C48 2_665 N46 C47 . 121(4) yes
N46 . C47 C48 . 123(3) yes
N46 . C47 H471 . 117.6 no
C48 . C47 H471 . 119.4 no
N46 . C47 C461 . 4(5) yes
C48 . C47 C461 . 119(3) yes
H471 . C47 C461 . 121.3 no
N46 2_665 C48 C47 . 116.1(19) yes
N46 2_665 C48 C461 2_665 7(4) yes
C47 . C48 C461 2_665 123(2) yes
N46 2_665 C48 H481 . 122.3 no
C47 . C48 H481 . 121.2 no
C461 2_665 C48 H481 . 116.0 no
C41 . C49 C50 . 124.4(9) yes
C41 . C49 H491 . 117.2 no
C50 . C49 H491 . 118.2 no
C12 . C50 C49 . 117.0(9) yes
C12 . C50 C52 . 119.8(9) yes
C49 . C50 C52 . 123.2(9) yes
C50 . C52 C53 . 109.5(8) yes
C50 . C52 C3 . 113.5(8) yes
C53 . C52 C3 . 112.4(8) yes
C50 . C52 H521 . 106.9 no
C53 . C52 H521 . 106.3 no
C3 . C52 H521 . 107.9 no
C52 . C53 C17 . 120.7(9) yes
C52 . C53 C54 . 120.5(9) yes
C17 . C53 C54 . 118.7(9) yes
C53 . C54 C55 . 121.7(8) yes
C53 . C54 H541 . 121.6 no
C55 . C54 H541 . 116.3 no
C54 . C55 C20 . 117.7(8) yes
C54 . C55 C56 . 121.9(8) yes
C20 . C55 C56 . 120.5(9) yes
C55 . C56 C57 . 112.1(7) yes
C55 . C56 C73 . 111.2(9) yes
C57 . C56 C73 . 114.9(8) yes
C55 . C56 H561 . 105.8 no
C57 . C56 H561 . 104.9 no
C73 . C56 H561 . 107.1 no
C56 . C57 C25 . 121.3(8) yes
C56 . C57 C59 . 122.6(9) yes
C25 . C57 C59 . 116.0(9) yes
C57 . C59 C60 . 125.2(9) yes
C57 . C59 H591 . 117.9 no
C60 . C59 H591 . 116.7 no
C27 . C60 C59 . 116.3(8) yes
C27 . C60 C61 . 121.1(9) yes
C59 . C60 C61 . 122.5(9) yes
C60 . C61 C62 . 110.1(7) yes
C60 . C61 C65 . 112.1(8) yes
C62 . C61 C65 . 115.1(9) yes
C60 . C61 H611 . 107.6 no
C62 . C61 H611 . 105.5 no
C65 . C61 H611 . 105.8 no
C61 . C62 C35 . 121.5(10) yes
C61 . C62 C63 . 122.8(9) yes
C35 . C62 C63 . 115.7(9) yes
C62 . C63 C39 . 124.4(9) yes
C62 . C63 H631 . 117.6 no
C39 . C63 H631 . 118.0 no
C61 . C65 C66 . 107.2(10) yes
C61 . C65 H651 . 112.0 no
C66 . C65 H651 . 107.9 no
C61 . C65 H652 . 109.7 no
C66 . C65 H652 . 109.8 no
H651 . C65 H652 . 110.1 no
C65 . C66 C6 . 111.0(14) yes
C65 . C66 H661 . 108.7 no
C6 . C66 H661 . 110.1 no
C65 . C66 H662 . 106.3 no
C6 . C66 H662 . 106.8 no
H661 . C66 H662 . 113.9 no
C56 . C73 C75 . 111.0(9) yes
C56 . C73 H731 . 110.4 no
C75 . C73 H731 . 106.5 no
C56 . C73 H732 . 111.4 no
C75 . C73 H732 . 106.3 no
H731 . C73 H732 . 111.1 no
C73 . C75 C76 . 110.9(8) yes
C73 . C75 H751 . 107.3 no
C76 . C75 H751 . 108.7 no
C73 . C75 H752 . 106.8 no
C76 . C75 H752 . 111.8 no
H751 . C75 H752 . 111.3 no
C75 . C76 C77 . 123.5(11) yes
C75 . C76 C81 . 120.9(11) yes
C77 . C76 C81 . 115.2(12) yes
C76 . C77 C78 . 122.5(14) yes
C76 . C77 H771 . 122.2 no
C78 . C77 H771 . 115.3 no
C77 . C78 C79 . 122.2(15) yes
C77 . C78 H781 . 118.8 no
C79 . C78 H781 . 119.0 no
C78 . C79 C82 . 117.4(15) yes
C78 . C79 H791 . 118.9 no
C82 . C79 H791 . 123.7 no
C76 . C81 C82 . 118.9(13) yes
C76 . C81 H811 . 119.4 no
C82 . C81 H811 . 121.6 no
C81 . C82 C79 . 123.6(15) yes
C81 . C82 H821 . 118.4 no
C79 . C82 H821 . 118.0 no
P30 . C104 C105 . 122.5(11) yes
P30 . C104 C111 . 121.0(9) yes
C105 . C104 C111 . 116.2(13) yes
C104 . C105 C106 . 122.3(16) yes
C104 . C105 H1051 . 118.4 no
C106 . C105 H1051 . 119.1 no
C105 . C106 C107 . 119.9(14) yes
C105 . C106 H1061 . 120.9 no
C107 . C106 H1061 . 118.0 no
C106 . C107 C109 . 117.9(14) yes
C106 . C107 H1071 . 124.7 no
C109 . C107 H1071 . 117.4 no
C107 . C109 C111 . 122.8(17) yes
C107 . C109 H1091 . 117.2 no
C111 . C109 H1091 . 119.3 no
C104 . C111 C109 . 120.9(14) yes
C104 . C111 H1111 . 121.9 no
C109 . C111 H1111 . 117.1 no
P7 . C112 C113 . 120.6(10) yes
P7 . C112 C118 . 119.8(10) yes
C113 . C112 C118 . 119.5(13) yes
C112 . C113 C114 . 119.0(16) yes
C112 . C113 H1131 . 120.0 no
C114 . C113 H1131 . 121.1 no
C113 . C114 C116 . 121.9(16) yes
C113 . C114 H1141 . 121.3 no
C116 . C114 H1141 . 116.8 no
C114 . C116 C117 . 120.6(14) yes
C114 . C116 H1161 . 121.0 no
C117 . C116 H1161 . 118.0 no
C116 . C117 C118 . 118.7(14) yes
C116 . C117 H1171 . 121.1 no
C118 . C117 H1171 . 119.8 no
C117 . C118 C112 . 120.1(14) yes
C117 . C118 H1181 . 121.9 no
C112 . C118 H1181 . 117.8 no
C3 . C2 C4 . 115.6(9) yes
C3 . C2 H21 . 107.8 no
C4 . C2 H21 . 107.1 no
C3 . C2 H22 . 110.4 no
C4 . C2 H22 . 109.7 no
H21 . C2 H22 . 105.7 no
C52 . C3 C2 . 112.3(9) yes
C52 . C3 H31 . 108.0 no
C2 . C3 H31 . 110.2 no
C52 . C3 H32 . 107.3 no
C2 . C3 H32 . 108.7 no
H31 . C3 H32 . 110.3 no
C2 . C4 C9 . 121.9(12) yes
C2 . C4 C16 . 116.4(14) yes
C9 . C4 C16 . 121.5(15) yes
C41 . C5 C39 . 111.3(8) yes
C41 . C5 C13 . 112.6(10) yes
C39 . C5 C13 . 112.8(9) yes
C41 . C5 H51 . 107.3 no
C39 . C5 H51 . 105.4 no
C13 . C5 H51 . 106.9 no
C5 . C13 C21 . 113.7(11) yes
C5 . C13 H131 . 109.4 no
C21 . C13 H131 . 108.8 no
C5 . C13 H132 . 107.4 no
C21 . C13 H132 . 109.2 no
H131 . C13 H132 . 108.2 no
C4 . C9 C15 . 120.4(17) yes
C4 . C9 H91 . 120.5 no
C15 . C9 H91 . 119.1 no
C9 . C15 C1 . 120(2) yes
C9 . C15 H151 . 111.7 no
C1 . C15 H151 . 127.9 no
C4 . C16 C24 . 115.6(19) yes
C4 . C16 H161 . 121.4 no
C24 . C16 H161 . 122.7 no
C15 . C1 C24 . 122.3(20) yes
C15 . C1 H11 . 112.3 no
C24 . C1 H11 . 125.3 no
C66 . C6 C7 . 129(3) yes
C66 . C6 C19 . 124.1(20) yes
C7 . C6 C19 . 107(3) yes
C13 . C21 C84 . 113.1(16) yes
C13 . C21 H211 . 110.5 no
C84 . C21 H211 . 107.9 no
C13 . C21 H212 . 109.2 no
C84 . C21 H212 . 107.2 no
H211 . C21 H212 . 108.8 no
C16 . C24 C1 . 120.3(19) yes
C16 . C24 H241 . 128.4 no
C1 . C24 H241 . 111.3 no
C8 . C34 C7 . 124(4) yes
C8 . C34 H64 . 115.1 no
C7 . C34 H64 . 120.3 no
C34 . C8 C80 . 115(3) yes
C34 . C8 H63 . 124.1 no
C80 . C8 H63 . 120.6 no
C34 . C7 C6 . 131(4) yes
C34 . C7 H65 . 120.3 no
C6 . C7 H65 . 108.4 no
C8 . C80 C19 . 113(4) yes
C8 . C80 H62 . 106.4 no
C19 . C80 H62 . 102.4 no
C21 . C84 C14 . 127.3(20) yes
C21 . C84 C32 . 118.7(19) yes
C14 . C84 C32 . 114.0(18) yes
C80 . C19 C6 . 123(3) yes
C80 . C19 H61 . 109.7 no
C6 . C19 H61 . 105.3 no
C84 . C14 C22 . 122.8(20) yes
C84 . C14 H841 . 117.7 no
C22 . C14 H841 . 119.5 no
C22 . C23 C28 . 140(2) yes
C22 . C23 H843 . 109.4 no
C28 . C23 H843 . 110.5 no
C14 . C22 C23 . 108.7(20) yes
C14 . C22 H842 . 124.7 no
C23 . C22 H842 . 125.8 no
C84 . C32 C28 . 127(2) yes
C84 . C32 H845 . 113.9 no
C28 . C32 H845 . 117.6 no
C32 . C28 C23 . 107(2) yes
C32 . C28 H844 . 122.7 no
C23 . C28 H844 . 129.4 no
C47 . C461 C44 . 113(5) yes
C47 . C461 C48 2_665 118(5) yes
C44 . C461 C48 2_665 129(3) yes
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
O6 P7 . 1.463(7) yes
P7 O9 . 1.595(8) yes
P7 O38 . 1.577(7) yes
P7 C112 . 1.753(13) yes
O9 C10 . 1.417(12) yes
C10 C11 . 1.353(15) yes
C10 C41 . 1.376(15) yes
C11 C12 . 1.391(14) yes
C11 H111 . 0.934 no
C12 O13 . 1.357(12) yes
C12 C50 . 1.422(14) yes
O13 H97 . 0.817 no
O16 C17 . 1.383(12) yes
O16 H89 . 0.834 no
C17 C18 . 1.394(15) yes
C17 C53 . 1.374(14) yes
C18 C20 . 1.398(14) yes
C18 H181 . 0.954 no
C20 O21 . 1.377(12) yes
C20 C55 . 1.389(13) yes
O21 H1 . 0.911 no
O24 C25 . 1.370(11) yes
O24 H53 . 0.822 no
C25 C26 . 1.375(14) yes
C25 C57 . 1.424(15) yes
C26 C27 . 1.402(14) yes
C26 H261 . 0.945 no
C27 O28 . 1.387(12) yes
C27 C60 . 1.396(15) yes
O28 P30 . 1.590(7) yes
P30 O31 . 1.475(7) yes
P30 O34 . 1.583(8) yes
P30 C104 . 1.772(12) yes
O34 C35 . 1.396(13) yes
C35 C36 . 1.400(14) yes
C35 C62 . 1.396(14) yes
C36 C37 . 1.326(16) yes
C36 H361 . 0.941 no
C37 O38 . 1.450(12) yes
C37 C39 . 1.427(15) yes
C39 C63 . 1.384(14) yes
C39 C5 . 1.506(16) yes
C41 C49 . 1.397(15) yes
C41 C5 . 1.526(15) yes
C44 N46 . 1.50(5) yes
C44 H441 . 0.980 no
C44 H442 . 0.968 no
C44 H443 . 0.948 no
C44 C461 . 1.47(7) yes
N46 C48 2_665 1.46(5) yes
N46 C47 . 1.26(4) yes
C47 C48 . 1.366(14) yes
C47 H471 . 0.929 no
C47 C461 . 1.48(5) yes
C48 C461 2_665 1.27(8) yes
C48 H481 . 0.911 no
C49 C50 . 1.371(15) yes
C49 H491 . 0.935 no
C50 C52 . 1.538(15) yes
C52 C53 . 1.557(15) yes
C52 C3 . 1.521(15) yes
C52 H521 . 0.986 no
C53 C54 . 1.379(14) yes
C54 C55 . 1.408(14) yes
C54 H541 . 0.940 no
C55 C56 . 1.550(14) yes
C56 C57 . 1.508(14) yes
C56 C73 . 1.501(14) yes
C56 H561 . 1.030 no
C57 C59 . 1.404(14) yes
C59 C60 . 1.371(14) yes
C59 H591 . 0.938 no
C60 C61 . 1.533(13) yes
C61 C62 . 1.496(14) yes
C61 C65 . 1.540(15) yes
C61 H611 . 1.028 no
C62 C63 . 1.435(15) yes
C63 H631 . 0.951 no
C65 C66 . 1.58(2) yes
C65 H651 . 0.980 no
C65 H652 . 0.959 no
C66 C6 . 1.52(2) yes
C66 H661 . 0.929 no
C66 H662 . 0.966 no
C73 C75 . 1.585(15) yes
C73 H731 . 0.960 no
C73 H732 . 0.961 no
C75 C76 . 1.491(16) yes
C75 H751 . 0.950 no
C75 H752 . 0.961 no
C76 C77 . 1.354(18) yes
C76 C81 . 1.39(2) yes
C77 C78 . 1.39(2) yes
C77 H771 . 0.972 no
C78 C79 . 1.30(2) yes
C78 H781 . 0.902 no
C79 C82 . 1.32(2) yes
C79 H791 . 0.963 no
C81 C82 . 1.41(2) yes
C81 H811 . 0.974 no
C82 H821 . 0.961 no
C104 C105 . 1.370(18) yes
C104 C111 . 1.370(19) yes
C105 C106 . 1.38(2) yes
C105 H1051 . 0.895 no
C106 C107 . 1.34(2) yes
C106 H1061 . 0.904 no
C107 C109 . 1.36(2) yes
C107 H1071 . 0.963 no
C109 C111 . 1.33(2) yes
C109 H1091 . 0.826 no
C111 H1111 . 0.942 no
C112 C113 . 1.395(19) yes
C112 C118 . 1.40(2) yes
C113 C114 . 1.39(2) yes
C113 H1131 . 0.909 no
C114 C116 . 1.35(3) yes
C114 H1141 . 0.935 no
C116 C117 . 1.40(3) yes
C116 H1161 . 0.897 no
C117 C118 . 1.40(2) yes
C117 H1171 . 0.936 no
C118 H1181 . 0.936 no
C2 C3 . 1.494(17) yes
C2 C4 . 1.57(2) yes
C2 H21 . 1.015 no
C2 H22 . 0.968 no
C3 H31 . 0.949 no
C3 H32 . 0.977 no
C4 C9 . 1.33(2) yes
C4 C16 . 1.40(2) yes
C5 C13 . 1.556(15) yes
C5 H51 . 0.984 no
C13 C21 . 1.35(2) yes
C13 H131 . 0.949 no
C13 H132 . 0.966 no
C9 C15 . 1.42(2) yes
C9 H91 . 0.963 no
C15 C1 . 1.30(3) yes
C15 H151 . 0.997 no
C16 C24 . 1.45(3) yes
C16 H161 . 1.008 no
C1 C24 . 1.34(3) yes
C1 H11 . 0.920 no
C6 C7 . 1.22(3) yes
C6 C19 . 1.30(4) yes
C21 C84 . 1.39(2) yes
C21 H211 . 0.938 no
C21 H212 . 0.970 no
C24 H241 . 0.856 no
C34 C8 . 1.15(4) yes
C34 C7 . 1.34(3) yes
C34 H64 . 0.962 no
C8 C80 . 1.31(4) yes
C8 H63 . 1.006 no
C7 H65 . 1.010 no
C80 C19 . 1.54(6) yes
C80 H62 . 1.064 no
C84 C14 . 1.46(3) yes
C84 C32 . 1.42(3) yes
C19 H61 . 1.176 no
C14 C22 . 1.48(3) yes
C14 H841 . 0.952 no
C23 C22 . 1.33(3) yes
C23 C28 . 1.35(3) yes
C23 H843 . 0.926 no
C22 H842 . 0.966 no
C32 C28 . 1.43(3) yes
C32 H845 . 1.044 no
C28 H844 . 0.960 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C44 H442 O6 . 157 0.97 2.50 3.42(2) yes
C47 H471 C12 . 145 0.93 2.56 3.36(2) yes
C48 H481 C25 2_665 144 0.91 2.56 3.34(2) yes
O24 H53 O21 . 165 0.82 1.95 2.75(2) yes
O16 H89 O31 2_665 131 0.83 2.00 2.63(2) yes
O21 H1 O24 . 180 0.91 1.84 2.75(2) yes
