#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/40/4024066.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_4024066
loop_
_publ_author_name
'Davide Bello'
'Tashfeen Aslam'
'Geert Bultynck'
'Alexandra M. Z. Slawin'
'H. Llewelyn Roderick'
'Martin D. Bootman'
'Stuart J. Conway'
_publ_section_title
;
 Synthesis and Biological Action of Novel 4-Position-Modified
 Derivatives of D-myo-Inositol 1,4,5-Trisphosphate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5647
_journal_page_last               5659
_journal_paper_doi               10.1021/jo070611a
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C55 H56 O12 P2'
_chemical_formula_sum            'C55 H56 O12 P2'
_chemical_formula_weight         970.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.224(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0930(13)
_cell_length_b                   15.335(2)
_cell_length_c                   17.377(3)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.2116
_cell_measurement_theta_min      2.5239
_cell_volume                     2423.1(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8454
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.3157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                8399
_reflns_number_total             8543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070611asi20070323_113212.cif
_cod_data_source_block           compound20
_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_sg_symbol_H-M      'P 21'
_cod_database_code               4024066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.84276(4) -0.59789(2) -0.83826(2) 0.01506(9) Uani 1 1 d . . .
O1 O -0.68567(11) -0.61039(7) -0.80138(6) 0.0169(2) Uani 1 1 d . . .
C1 C -0.56931(16) -0.54706(10) -0.81385(8) 0.0153(3) Uani 1 1 d . . .
H1A H -0.6132 -0.4881 -0.8229 0.018 Uiso 1 1 calc R . .
O2 O -0.40219(12) -0.65364(7) -0.86835(6) 0.0204(2) Uani 1 1 d . . .
C2 C -0.47487(17) -0.57307(10) -0.88297(9) 0.0179(3) Uani 1 1 d . . .
H2A H -0.5373 -0.5778 -0.9303 0.021 Uiso 1 1 calc R . .
O3 O -0.26354(12) -0.51737(8) -0.95605(6) 0.0213(2) Uani 1 1 d . . .
C3 C -0.35849(17) -0.50206(10) -0.89344(8) 0.0174(3) Uani 1 1 d . . .
H3A H -0.4093 -0.4450 -0.9016 0.021 Uiso 1 1 calc R . .
O4 O -0.15840(12) -0.42644(7) -0.82959(6) 0.0189(2) Uani 1 1 d D . .
H4O H -0.0617(11) -0.4456(15) -0.8472(12) 0.038(6) Uiso 1 1 d D . .
C4 C -0.26068(16) -0.49513(10) -0.82182(8) 0.0153(3) Uani 1 1 d . . .
H4A H -0.2067 -0.5513 -0.8141 0.018 Uiso 1 1 calc R . .
P5 P -0.19676(4) -0.39206(2) -0.64571(2) 0.01486(9) Uani 1 1 d . . .
O5 O -0.26203(12) -0.47817(7) -0.68340(6) 0.0163(2) Uani 1 1 d . . .
C5 C -0.35496(16) -0.47631(10) -0.75117(8) 0.0157(3) Uani 1 1 d . . .
H5A H -0.4013 -0.4175 -0.7564 0.019 Uiso 1 1 calc R . .
O6 O -0.56221(12) -0.52565(7) -0.67544(6) 0.0166(2) Uani 1 1 d . . .
C6 C -0.47433(16) -0.54515(10) -0.74071(8) 0.0152(3) Uani 1 1 d . . .
H6A H -0.4271 -0.6035 -0.7334 0.018 Uiso 1 1 calc R . .
O7 O -0.94348(12) -0.65124(7) -0.78247(6) 0.0181(2) Uani 1 1 d . . .
C7 C -0.96426(18) -0.61809(10) -0.70458(9) 0.0200(3) Uani 1 1 d . . .
H7A H -1.0012 -0.5574 -0.7066 0.024 Uiso 1 1 calc R . .
H7B H -0.8693 -0.6183 -0.6765 0.024 Uiso 1 1 calc R . .
C8 C -1.07307(17) -0.67514(10) -0.66373(9) 0.0188(3) Uani 1 1 d . . .
C9 C -1.0665(2) -0.68139(12) -0.58400(9) 0.0266(4) Uani 1 1 d . . .
H9A H -0.9921 -0.6509 -0.5564 0.032 Uiso 1 1 calc R . .
C10 C -1.1676(2) -0.73169(13) -0.54454(11) 0.0340(4) Uani 1 1 d . . .
H10A H -1.1620 -0.7360 -0.4901 0.041 Uiso 1 1 calc R . .
C11 C -1.2766(2) -0.77569(12) -0.58427(11) 0.0307(4) Uani 1 1 d . . .
H11A H -1.3462 -0.8101 -0.5572 0.037 Uiso 1 1 calc R . .
C12 C -1.2840(2) -0.76941(11) -0.66384(11) 0.0291(4) Uani 1 1 d . . .
H12A H -1.3588 -0.7998 -0.6912 0.035 Uiso 1 1 calc R . .
C13 C -1.18295(18) -0.71907(11) -0.70366(10) 0.0225(3) Uani 1 1 d . . .
H13A H -1.1889 -0.7147 -0.7581 0.027 Uiso 1 1 calc R . .
O14 O -0.83927(12) -0.65571(7) -0.91216(6) 0.0201(2) Uani 1 1 d . . .
C14 C -0.93923(18) -0.63984(12) -0.97784(9) 0.0245(3) Uani 1 1 d . . .
H14A H -0.9948 -0.5851 -0.9698 0.029 Uiso 1 1 calc R . .
H14B H -1.0104 -0.6884 -0.9828 0.029 Uiso 1 1 calc R . .
O15 O -0.88574(12) -0.50667(7) -0.85095(6) 0.0196(2) Uani 1 1 d . . .
C15 C -0.84776(17) -0.63310(11) -1.04956(9) 0.0210(3) Uani 1 1 d . . .
C16 C -0.76316(19) -0.55912(11) -1.06257(10) 0.0251(3) Uani 1 1 d . . .
H16A H -0.7631 -0.5131 -1.0260 0.030 Uiso 1 1 calc R . .
C17 C -0.6795(2) -0.55205(13) -1.12804(10) 0.0300(4) Uani 1 1 d . . .
H17A H -0.6220 -0.5012 -1.1365 0.036 Uiso 1 1 calc R . .
C18 C -0.6790(2) -0.61935(13) -1.18208(10) 0.0313(4) Uani 1 1 d . . .
H18A H -0.6215 -0.6143 -1.2274 0.038 Uiso 1 1 calc R . .
C19 C -0.7620(2) -0.69310(13) -1.16952(10) 0.0305(4) Uani 1 1 d . . .
H19A H -0.7616 -0.7391 -1.2061 0.037 Uiso 1 1 calc R . .
C20 C -0.84667(19) -0.70030(11) -1.10325(9) 0.0255(4) Uani 1 1 d . . .
H20A H -0.9038 -0.7512 -1.0947 0.031 Uiso 1 1 calc R . .
C21 C -0.47605(19) -0.73123(10) -0.89554(9) 0.0224(3) Uani 1 1 d . . .
H21A H -0.5809 -0.7179 -0.9057 0.027 Uiso 1 1 calc R . .
H21B H -0.4713 -0.7770 -0.8554 0.027 Uiso 1 1 calc R . .
C22 C -0.40504(18) -0.76411(10) -0.96818(9) 0.0202(3) Uani 1 1 d . . .
C23 C -0.27720(19) -0.81255(10) -0.96425(10) 0.0232(3) Uani 1 1 d . . .
H23A H -0.2367 -0.8272 -0.9155 0.028 Uiso 1 1 calc R . .
C24 C -0.2073(2) -0.83997(11) -1.03094(11) 0.0278(4) Uani 1 1 d . . .
H24A H -0.1193 -0.8732 -1.0277 0.033 Uiso 1 1 calc R . .
C25 C -0.2663(2) -0.81870(12) -1.10209(10) 0.0309(4) Uani 1 1 d . . .
H25A H -0.2183 -0.8370 -1.1478 0.037 Uiso 1 1 calc R . .
C26 C -0.3945(2) -0.77111(13) -1.10673(10) 0.0340(4) Uani 1 1 d . . .
H26A H -0.4352 -0.7569 -1.1556 0.041 Uiso 1 1 calc R . .
C27 C -0.4643(2) -0.74402(11) -1.04001(10) 0.0270(4) Uani 1 1 d . . .
H27A H -0.5531 -0.7116 -1.0434 0.032 Uiso 1 1 calc R . .
C28 C -0.33255(19) -0.50485(13) -1.03007(9) 0.0271(4) Uani 1 1 d . . .
H28A H -0.4090 -0.4591 -1.0266 0.033 Uiso 1 1 calc R . .
H28B H -0.3799 -0.5597 -1.0472 0.033 Uiso 1 1 calc R . .
C29 C -0.21623(18) -0.47816(11) -1.08620(9) 0.0214(3) Uani 1 1 d . . .
C30 C -0.16343(19) -0.39258(12) -1.08609(9) 0.0260(3) Uani 1 1 d . . .
H30A H -0.2013 -0.3517 -1.0502 0.031 Uiso 1 1 calc R . .
C31 C -0.0567(2) -0.36690(12) -1.13763(11) 0.0284(4) Uani 1 1 d . . .
H31A H -0.0229 -0.3083 -1.1377 0.034 Uiso 1 1 calc R . .
C32 C 0.00122(19) -0.42660(12) -1.18926(10) 0.0275(4) Uani 1 1 d . . .
H32A H 0.0763 -0.4093 -1.2239 0.033 Uiso 1 1 calc R . .
C33 C -0.05063(19) -0.51131(12) -1.19016(10) 0.0281(4) Uani 1 1 d . . .
H33A H -0.0121 -0.5520 -1.2260 0.034 Uiso 1 1 calc R . .
C34 C -0.1587(2) -0.53696(11) -1.13886(9) 0.0249(4) Uani 1 1 d . . .
H34A H -0.1937 -0.5953 -1.1397 0.030 Uiso 1 1 calc R . .
O35 O -0.02548(12) -0.39665(7) -0.65128(6) 0.0199(2) Uani 1 1 d . . .
C35 C 0.05242(18) -0.35417(11) -0.71500(9) 0.0217(3) Uani 1 1 d . . .
H35A H -0.0200 -0.3271 -0.7503 0.026 Uiso 1 1 calc R . .
H35B H 0.1080 -0.3985 -0.7443 0.026 Uiso 1 1 calc R . .
C36 C 0.15650(17) -0.28568(10) -0.68601(9) 0.0177(3) Uani 1 1 d . . .
C37 C 0.10605(19) -0.20159(11) -0.67119(10) 0.0257(4) Uani 1 1 d . . .
H37A H 0.0045 -0.1883 -0.6766 0.031 Uiso 1 1 calc R . .
C38 C 0.2043(2) -0.13712(11) -0.64843(12) 0.0333(4) Uani 1 1 d . . .
H38A H 0.1700 -0.0797 -0.6385 0.040 Uiso 1 1 calc R . .
C39 C 0.3513(2) -0.15627(12) -0.64033(11) 0.0309(4) Uani 1 1 d . . .
H39A H 0.4178 -0.1118 -0.6248 0.037 Uiso 1 1 calc R . .
C40 C 0.40339(19) -0.23915(12) -0.65436(10) 0.0257(4) Uani 1 1 d . . .
H40A H 0.5050 -0.2520 -0.6483 0.031 Uiso 1 1 calc R . .
C41 C 0.30486(18) -0.30417(10) -0.67772(9) 0.0208(3) Uani 1 1 d . . .
H41A H 0.3399 -0.3613 -0.6880 0.025 Uiso 1 1 calc R . .
O42 O -0.21068(12) -0.41061(7) -0.55714(6) 0.0207(2) Uani 1 1 d . . .
C42 C -0.3559(2) -0.41455(15) -0.52452(10) 0.0330(4) Uani 1 1 d . . .
H42A H -0.4012 -0.4718 -0.5361 0.040 Uiso 1 1 calc R . .
H42B H -0.4185 -0.3685 -0.5475 0.040 Uiso 1 1 calc R . .
O43 O -0.26560(13) -0.31189(7) -0.67433(6) 0.0209(2) Uani 1 1 d . . .
C43 C -0.34636(18) -0.40199(11) -0.43908(9) 0.0214(3) Uani 1 1 d . . .
C44 C -0.45145(18) -0.44092(10) -0.39284(9) 0.0203(3) Uani 1 1 d . . .
H44A H -0.5269 -0.4755 -0.4153 0.024 Uiso 1 1 calc R . .
C45 C -0.44646(19) -0.42934(11) -0.31340(9) 0.0242(3) Uani 1 1 d . . .
H45A H -0.5183 -0.4564 -0.2818 0.029 Uiso 1 1 calc R . .
C46 C -0.3377(2) -0.37882(12) -0.28019(9) 0.0265(4) Uani 1 1 d . . .
H46A H -0.3344 -0.3714 -0.2259 0.032 Uiso 1 1 calc R . .
C47 C -0.2336(2) -0.33906(11) -0.32625(10) 0.0273(4) Uani 1 1 d . . .
H47A H -0.1593 -0.3039 -0.3035 0.033 Uiso 1 1 calc R . .
C48 C -0.2373(2) -0.35035(12) -0.40560(10) 0.0259(4) Uani 1 1 d . . .
H48A H -0.1656 -0.3229 -0.4370 0.031 Uiso 1 1 calc R . .
C49 C -0.56488(17) -0.59637(10) -0.62188(8) 0.0180(3) Uani 1 1 d . . .
H49A H -0.4637 -0.6081 -0.6033 0.022 Uiso 1 1 calc R . .
H49B H -0.6014 -0.6495 -0.6480 0.022 Uiso 1 1 calc R . .
C50 C -0.66219(17) -0.57587(10) -0.55442(8) 0.0169(3) Uani 1 1 d . . .
C51 C -0.66271(18) -0.63429(11) -0.49250(9) 0.0213(3) Uani 1 1 d . . .
H51A H -0.6024 -0.6848 -0.4942 0.026 Uiso 1 1 calc R . .
C52 C -0.75014(19) -0.61911(11) -0.42895(9) 0.0248(4) Uani 1 1 d . . .
H52A H -0.7496 -0.6592 -0.3873 0.030 Uiso 1 1 calc R . .
C53 C -0.83899(19) -0.54524(12) -0.42581(9) 0.0249(4) Uani 1 1 d . . .
H53A H -0.8976 -0.5342 -0.3818 0.030 Uiso 1 1 calc R . .
C54 C -0.84111(18) -0.48796(11) -0.48752(9) 0.0232(3) Uani 1 1 d . . .
H54A H -0.9033 -0.4382 -0.4862 0.028 Uiso 1 1 calc R . .
C55 C -0.75252(18) -0.50285(10) -0.55162(9) 0.0193(3) Uani 1 1 d . . .
H55A H -0.7540 -0.4630 -0.5934 0.023 Uiso 1 1 calc R . .
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
O15 P1 O14 115.07(6) . . ?
O15 P1 O7 115.75(6) . . ?
O14 P1 O7 103.07(6) . . ?
O15 P1 O1 114.67(6) . . ?
O14 P1 O1 104.14(6) . . ?
O7 P1 O1 102.48(6) . . ?
C1 O1 P1 121.18(9) . . ?
O1 C1 C2 110.70(12) . . ?
O1 C1 C6 107.29(11) . . ?
C2 C1 C6 109.82(12) . . ?
C2 O2 C21 116.21(11) . . ?
O2 C2 C1 110.32(12) . . ?
O2 C2 C3 108.55(12) . . ?
C1 C2 C3 107.34(12) . . ?
C3 O3 C28 113.59(12) . . ?
O3 C3 C4 106.45(12) . . ?
O3 C3 C2 113.51(12) . . ?
C4 C3 C2 110.65(12) . . ?
O4 C4 C5 107.92(12) . . ?
O4 C4 C3 110.79(12) . . ?
C5 C4 C3 109.90(12) . . ?
O43 P5 O35 116.19(7) . . ?
O43 P5 O42 116.64(6) . . ?
O35 P5 O42 97.85(6) . . ?
O43 P5 O5 113.53(6) . . ?
O35 P5 O5 107.94(6) . . ?
O42 P5 O5 102.83(6) . . ?
C5 O5 P5 122.37(9) . . ?
O5 C5 C6 107.63(12) . . ?
O5 C5 C4 108.82(12) . . ?
C6 C5 C4 111.52(12) . . ?
C6 O6 C49 111.76(11) . . ?
O6 C6 C5 110.60(11) . . ?
O6 C6 C1 110.39(12) . . ?
C5 C6 C1 108.24(12) . . ?
C7 O7 P1 118.05(9) . . ?
O7 C7 C8 108.88(12) . . ?
C13 C8 C9 119.52(15) . . ?
C13 C8 C7 121.38(14) . . ?
C9 C8 C7 119.05(14) . . ?
C10 C9 C8 120.42(16) . . ?
C11 C10 C9 120.08(18) . . ?
C10 C11 C12 119.75(16) . . ?
C13 C12 C11 120.39(17) . . ?
C12 C13 C8 119.84(16) . . ?
C14 O14 P1 121.86(10) . . ?
O14 C14 C15 108.12(13) . . ?
C16 C15 C20 119.38(16) . . ?
C16 C15 C14 119.93(15) . . ?
C20 C15 C14 120.68(15) . . ?
C17 C16 C15 120.48(16) . . ?
C16 C17 C18 120.13(18) . . ?
C19 C18 C17 119.81(17) . . ?
C18 C19 C20 120.09(16) . . ?
C15 C20 C19 120.12(17) . . ?
O2 C21 C22 110.45(13) . . ?
C23 C22 C27 119.08(15) . . ?
C23 C22 C21 120.12(15) . . ?
C27 C22 C21 120.76(15) . . ?
C22 C23 C24 120.63(16) . . ?
C25 C24 C23 119.76(16) . . ?
C26 C25 C24 120.14(17) . . ?
C25 C26 C27 119.95(17) . . ?
C26 C27 C22 120.43(17) . . ?
O3 C28 C29 108.13(13) . . ?
C34 C29 C30 118.71(16) . . ?
C34 C29 C28 121.35(16) . . ?
C30 C29 C28 119.94(16) . . ?
C31 C30 C29 120.63(17) . . ?
C30 C31 C32 120.06(17) . . ?
C33 C32 C31 119.82(16) . . ?
C32 C33 C34 120.14(16) . . ?
C33 C34 C29 120.62(16) . . ?
C35 O35 P5 120.68(10) . . ?
O35 C35 C36 111.28(12) . . ?
C41 C36 C37 119.43(15) . . ?
C41 C36 C35 120.31(14) . . ?
C37 C36 C35 120.17(15) . . ?
C38 C37 C36 119.97(16) . . ?
C39 C38 C37 120.07(17) . . ?
C38 C39 C40 120.89(16) . . ?
C39 C40 C41 119.22(16) . . ?
C36 C41 C40 120.42(15) . . ?
C42 O42 P5 118.07(10) . . ?
O42 C42 C43 109.53(13) . . ?
C44 C43 C48 119.56(14) . . ?
C44 C43 C42 118.76(14) . . ?
C48 C43 C42 121.65(15) . . ?
C43 C44 C45 120.00(15) . . ?
C46 C45 C44 120.42(16) . . ?
C47 C46 C45 119.73(15) . . ?
C46 C47 C48 120.34(16) . . ?
C47 C48 C43 119.93(16) . . ?
O6 C49 C50 111.11(12) . . ?
C55 C50 C51 119.00(15) . . ?
C55 C50 C49 123.04(14) . . ?
C51 C50 C49 117.95(14) . . ?
C52 C51 C50 120.63(15) . . ?
C51 C52 C53 120.24(15) . . ?
C54 C53 C52 119.44(15) . . ?
C53 C54 C55 120.47(16) . . ?
C50 C55 C54 120.19(15) . . ?
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 O15 1.4689(12) . ?
P1 O14 1.5611(11) . ?
P1 O7 1.5668(11) . ?
P1 O1 1.5750(11) . ?
O1 C1 1.4531(18) . ?
C1 C2 1.532(2) . ?
C1 C6 1.534(2) . ?
O2 C2 1.4236(19) . ?
O2 C21 1.4449(19) . ?
C2 C3 1.530(2) . ?
O3 C3 1.4112(18) . ?
O3 C28 1.4418(18) . ?
C3 C4 1.531(2) . ?
O4 C4 1.4121(18) . ?
C4 C5 1.528(2) . ?
P5 O43 1.4657(11) . ?
P5 O35 1.5625(12) . ?
P5 O42 1.5707(11) . ?
P5 O5 1.5879(11) . ?
O5 C5 1.4470(17) . ?
C5 C6 1.526(2) . ?
O6 C6 1.4218(18) . ?
O6 C49 1.4295(18) . ?
O7 C7 1.4589(18) . ?
C7 C8 1.501(2) . ?
C8 C13 1.389(2) . ?
C8 C9 1.390(2) . ?
C9 C10 1.384(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.387(2) . ?
O14 C14 1.4763(19) . ?
C14 C15 1.505(2) . ?
C15 C16 1.390(2) . ?
C15 C20 1.390(2) . ?
C16 C17 1.375(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.378(3) . ?
C19 C20 1.392(3) . ?
C21 C22 1.507(2) . ?
C22 C23 1.381(2) . ?
C22 C27 1.392(2) . ?
C23 C24 1.389(2) . ?
C24 C25 1.385(3) . ?
C25 C26 1.378(3) . ?
C26 C27 1.387(3) . ?
C28 C29 1.499(2) . ?
C29 C34 1.389(2) . ?
C29 C30 1.398(3) . ?
C30 C31 1.380(3) . ?
C31 C32 1.387(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.386(3) . ?
O35 C35 1.4691(19) . ?
C35 C36 1.500(2) . ?
C36 C41 1.386(2) . ?
C36 C37 1.393(2) . ?
C37 C38 1.389(3) . ?
C38 C39 1.375(3) . ?
C39 C40 1.378(3) . ?
C40 C41 1.400(2) . ?
O42 C42 1.441(2) . ?
C42 C43 1.499(2) . ?
C43 C44 1.386(2) . ?
C43 C48 1.394(2) . ?
C44 C45 1.392(2) . ?
C45 C46 1.381(3) . ?
C46 C47 1.383(3) . ?
C47 C48 1.390(2) . ?
C49 C50 1.505(2) . ?
C50 C55 1.390(2) . ?
C50 C51 1.400(2) . ?
C51 C52 1.383(2) . ?
C52 C53 1.393(3) . ?
C53 C54 1.386(2) . ?
C54 C55 1.396(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4O O15 0.977(3) 1.855(8) 2.7939(16) 160(2) 1_655
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
O15 P1 O1 C1 -28.76(12) . . . . ?
O14 P1 O1 C1 97.86(11) . . . . ?
O7 P1 O1 C1 -155.01(10) . . . . ?
P1 O1 C1 C2 -92.86(13) . . . . ?
P1 O1 C1 C6 147.33(10) . . . . ?
C21 O2 C2 C1 93.83(14) . . . . ?
C21 O2 C2 C3 -148.81(12) . . . . ?
O1 C1 C2 O2 -63.48(15) . . . . ?
C6 C1 C2 O2 54.80(15) . . . . ?
O1 C1 C2 C3 178.42(11) . . . . ?
C6 C1 C2 C3 -63.30(15) . . . . ?
C28 O3 C3 C4 -165.88(13) . . . . ?
C28 O3 C3 C2 72.15(17) . . . . ?
O2 C2 C3 O3 61.21(15) . . . . ?
C1 C2 C3 O3 -179.55(11) . . . . ?
O2 C2 C3 C4 -58.39(15) . . . . ?
C1 C2 C3 C4 60.86(15) . . . . ?
O3 C3 C4 O4 59.49(15) . . . . ?
C2 C3 C4 O4 -176.75(12) . . . . ?
O3 C3 C4 C5 178.67(12) . . . . ?
C2 C3 C4 C5 -57.57(16) . . . . ?
O43 P5 O5 C5 13.32(13) . . . . ?
O35 P5 O5 C5 -116.99(11) . . . . ?
O42 P5 O5 C5 140.25(11) . . . . ?
P5 O5 C5 C6 -141.40(10) . . . . ?
P5 O5 C5 C4 97.60(13) . . . . ?
O4 C4 C5 O5 -64.37(15) . . . . ?
C3 C4 C5 O5 174.71(12) . . . . ?
O4 C4 C5 C6 177.05(11) . . . . ?
C3 C4 C5 C6 56.13(16) . . . . ?
C49 O6 C6 C5 -124.00(13) . . . . ?
C49 O6 C6 C1 116.24(13) . . . . ?
O5 C5 C6 O6 61.66(15) . . . . ?
C4 C5 C6 O6 -179.05(11) . . . . ?
O5 C5 C6 C1 -177.28(11) . . . . ?
C4 C5 C6 C1 -58.00(15) . . . . ?
O1 C1 C6 O6 -56.52(15) . . . . ?
C2 C1 C6 O6 -176.90(11) . . . . ?
O1 C1 C6 C5 -177.70(11) . . . . ?
C2 C1 C6 C5 61.92(15) . . . . ?
O15 P1 O7 C7 -57.06(12) . . . . ?
O14 P1 O7 C7 176.43(10) . . . . ?
O1 P1 O7 C7 68.48(11) . . . . ?
P1 O7 C7 C8 175.62(10) . . . . ?
O7 C7 C8 C13 -29.1(2) . . . . ?
O7 C7 C8 C9 153.24(14) . . . . ?
C13 C8 C9 C10 0.7(3) . . . . ?
C7 C8 C9 C10 178.36(16) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C9 C8 C13 C12 -0.7(3) . . . . ?
C7 C8 C13 C12 -178.29(15) . . . . ?
O15 P1 O14 C14 -31.02(14) . . . . ?
O7 P1 O14 C14 95.92(12) . . . . ?
O1 P1 O14 C14 -157.38(12) . . . . ?
P1 O14 C14 C15 127.49(12) . . . . ?
O14 C14 C15 C16 -73.47(19) . . . . ?
O14 C14 C15 C20 106.48(17) . . . . ?
C20 C15 C16 C17 0.3(2) . . . . ?
C14 C15 C16 C17 -179.75(15) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C16 C15 C20 C19 -0.3(2) . . . . ?
C14 C15 C20 C19 179.73(15) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C2 O2 C21 C22 102.83(15) . . . . ?
O2 C21 C22 C23 80.15(18) . . . . ?
O2 C21 C22 C27 -97.85(18) . . . . ?
C27 C22 C23 C24 0.9(3) . . . . ?
C21 C22 C23 C24 -177.19(15) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C22 0.4(3) . . . . ?
C23 C22 C27 C26 -1.0(3) . . . . ?
C21 C22 C27 C26 177.00(16) . . . . ?
C3 O3 C28 C29 151.76(14) . . . . ?
O3 C28 C29 C34 102.50(18) . . . . ?
O3 C28 C29 C30 -77.39(19) . . . . ?
C34 C29 C30 C31 0.4(2) . . . . ?
C28 C29 C30 C31 -179.75(14) . . . . ?
C29 C30 C31 C32 -1.2(2) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C32 C33 C34 C29 0.1(3) . . . . ?
C30 C29 C34 C33 0.2(2) . . . . ?
C28 C29 C34 C33 -179.70(15) . . . . ?
O43 P5 O35 C35 -33.11(13) . . . . ?
O42 P5 O35 C35 -158.02(11) . . . . ?
O5 P5 O35 C35 95.70(11) . . . . ?
P5 O35 C35 C36 119.15(13) . . . . ?
O35 C35 C36 C41 98.57(17) . . . . ?
O35 C35 C36 C37 -84.93(19) . . . . ?
C41 C36 C37 C38 0.1(3) . . . . ?
C35 C36 C37 C38 -176.44(17) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C41 0.5(3) . . . . ?
C37 C36 C41 C40 0.3(2) . . . . ?
C35 C36 C41 C40 176.79(15) . . . . ?
C39 C40 C41 C36 -0.6(3) . . . . ?
O43 P5 O42 C42 56.67(14) . . . . ?
O35 P5 O42 C42 -178.75(13) . . . . ?
O5 P5 O42 C42 -68.24(13) . . . . ?
P5 O42 C42 C43 -160.74(12) . . . . ?
O42 C42 C43 C44 -150.70(15) . . . . ?
O42 C42 C43 C48 31.1(2) . . . . ?
C48 C43 C44 C45 -0.9(2) . . . . ?
C42 C43 C44 C45 -179.10(16) . . . . ?
C43 C44 C45 C46 0.3(2) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C46 C47 C48 -0.6(3) . . . . ?
C46 C47 C48 C43 0.0(3) . . . . ?
C44 C43 C48 C47 0.7(3) . . . . ?
C42 C43 C48 C47 178.87(17) . . . . ?
C6 O6 C49 C50 -178.16(11) . . . . ?
O6 C49 C50 C55 8.5(2) . . . . ?
O6 C49 C50 C51 -172.57(13) . . . . ?
C55 C50 C51 C52 -0.9(2) . . . . ?
C49 C50 C51 C52 -179.83(15) . . . . ?
C50 C51 C52 C53 0.0(2) . . . . ?
C51 C52 C53 C54 1.2(3) . . . . ?
C52 C53 C54 C55 -1.5(2) . . . . ?
C51 C50 C55 C54 0.6(2) . . . . ?
C49 C50 C55 C54 179.48(15) . . . . ?
C53 C54 C55 C50 0.6(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 20575625
