#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569957.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_1569957
loop_
_publ_author_name
'Jiao, Jianmin'
'Li, Heng'
'Xie, Wang'
'Zhao, Yue'
'Lin, Chen'
'Jiang, Juli'
'Wang, Leyong'
_publ_section_title
;
 Host-guest system of a phosphorylated macrocycle assisting structure
 determination of oily molecules in single-crystal form.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              11402
_journal_page_last               11409
_journal_paper_doi               10.1039/d3sc02995f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C45 H39 O9 P3, C11 H14 O2'
_chemical_formula_sum            'C56 H53 O11 P3'
_chemical_formula_weight         994.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                114.852(3)
_cell_angle_beta                 90.936(3)
_cell_angle_gamma                105.208(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4775(4)
_cell_length_b                   16.7701(8)
_cell_length_c                   17.2391(9)
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      46.705
_cell_measurement_theta_min      2.483
_cell_volume                     2374.0(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.412
_diffrn_reflns_theta_min         1.316
_diffrn_source_current           2.86
_diffrn_source_power             0.1993134
_diffrn_source_voltage           69.69
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1321 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.8247.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         8729
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0822P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4689
_reflns_number_total             8729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           1a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_database_code               1569957
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H01Y)=Sof(C01V)=Sof(H1)=Sof(C01X)=Sof(H3)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=1-FVAR(1)
 Sof(H01X)=Sof(C01O)=Sof(H01Z)=Sof(C01Q)=Sof(H01)=Sof(C01W)=Sof(H2)=Sof(C01Y)=
 Sof(H4)=FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(C4)=Sof(H4A)=Sof(C2)=Sof(H2A)=
 Sof(O2)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(2)
 Sof(C5)=Sof(H5A)=Sof(C8)=Sof(H8)=Sof(C3)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6A)=
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00T(H00C,H00D), C00Z(H00H,H00I), C01B(H5,H), C01G(H6,HA)
5.b Aromatic/amide H refined with riding coordinates:
 C018(H018), C019(H019), C01A(H01M), C01C(H01N), C01D(H01O), C01E(H01P),
 C11(H11), C10(H10), C4(H4A), C2(H2A), C5(H5A), C8(H8), C7(H7), C6(H6A),
 C01J(H01T), C01K(H01U), C01L(H01V), C01M(H01W), C01N(H01X), C01N(H01Y),
 C01O(H01Z), C01Q(H01), C01V(H1), C01W(H2), C01X(H3), C01Y(H4), C13(H13),
 C14(H14)
5.c Fitted hexagon refined as free rotating group:
 C01H(C11,C10,C9,C4,C2)
5.d Idealised Me refined as rotating group:
 C00W(H00E,H00F,H00G), C012(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,
 H01H,H01I), C017(H01J,H01K,H01L), C01F(H01Q,H01R,H01S), C01I(H9,HB,HC),
 C12(H12A,H12B,H12C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.22348(10) 0.40010(8) 0.49470(6) 0.0402(3) Uani 1 1 d . . . . .
P002 P 0.29785(10) 0.73087(7) 0.94236(6) 0.0394(3) Uani 1 1 d . . . . .
P003 P 0.17994(11) 0.24020(7) 0.83885(6) 0.0382(3) Uani 1 1 d . . . . .
O004 O 0.3517(2) 0.49460(17) 0.53588(14) 0.0388(6) Uani 1 1 d . . . . .
O005 O 0.2636(2) 0.21320(17) 0.75727(14) 0.0402(6) Uani 1 1 d . . . . .
O006 O 0.2968(2) 0.32627(17) 0.91294(14) 0.0391(6) Uani 1 1 d . . . . .
O007 O 0.3816(2) 0.69085(17) 0.99136(14) 0.0392(6) Uani 1 1 d . . . . .
O008 O 0.4060(2) 0.74559(17) 0.87638(15) 0.0423(7) Uani 1 1 d . . . . .
O009 O 0.2989(2) 0.32879(17) 0.50214(14) 0.0429(7) Uani 1 1 d . . . . .
O00A O 0.1470(2) 0.67561(17) 0.90291(15) 0.0456(7) Uani 1 1 d . . . . .
O00B O 0.0380(2) 0.25364(18) 0.82441(16) 0.0474(7) Uani 1 1 d . . . . .
O00C O 0.0890(2) 0.40390(19) 0.53419(15) 0.0482(7) Uani 1 1 d . . . . .
O00D O -0.2115(3) 0.4284(2) 0.73495(17) 0.0537(8) Uani 1 1 d . . . . .
C00E C 0.4337(3) 0.6001(3) 0.7737(2) 0.0354(9) Uani 1 1 d . . . . .
C00F C 0.4122(3) 0.5448(3) 0.8951(2) 0.0341(9) Uani 1 1 d . . . . .
C00G C 0.4209(3) 0.5369(3) 0.6874(2) 0.0358(9) Uani 1 1 d . . . . .
C00H C 0.3596(4) 0.5552(3) 0.6243(2) 0.0382(9) Uani 1 1 d . . . . .
C00I C 0.3485(4) 0.5946(3) 0.9641(2) 0.0365(9) Uani 1 1 d . . . . .
C00J C 0.3083(4) 0.4177(2) 0.9264(2) 0.0338(9) Uani 1 1 d . . . . .
C00K C 0.2425(4) 0.4678(3) 0.9938(2) 0.0360(9) Uani 1 1 d . . . . .
C00L C 0.3908(3) 0.4515(3) 0.8749(2) 0.0351(9) Uani 1 1 d . . . . .
C00M C 0.3630(3) 0.3354(3) 0.7164(2) 0.0345(9) Uani 1 1 d . . . . .
C00N C 0.2616(4) 0.2504(3) 0.6969(2) 0.0374(9) Uani 1 1 d . . . . .
C00O C 0.3720(4) 0.3650(3) 0.6504(2) 0.0367(9) Uani 1 1 d . . . . .
C00P C 0.4595(4) 0.3897(3) 0.8036(2) 0.0365(9) Uani 1 1 d . . . . .
H00A H 0.5529 0.4282 0.7970 0.044 Uiso 1 1 calc R U . . .
H00B H 0.4846 0.3459 0.8219 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.1681(4) 0.1938(3) 0.6203(2) 0.0400(9) Uani 1 1 d . . . . .
C00R C 0.2624(4) 0.5595(3) 1.0131(2) 0.0348(9) Uani 1 1 d . . . . .
C00S C 0.3842(4) 0.6759(3) 0.7899(2) 0.0370(9) Uani 1 1 d . . . . .
C00T C 0.4804(4) 0.4541(2) 0.6601(2) 0.0372(9) Uani 1 1 d . . . . .
H00C H 0.5173 0.4432 0.6042 0.045 Uiso 1 1 calc R U . . .
H00D H 0.5659 0.4702 0.7032 0.045 Uiso 1 1 calc R U . . .
C00U C 0.3132(4) 0.6316(3) 0.6411(2) 0.0385(9) Uani 1 1 d . . . . .
C00V C 0.1792(4) 0.2219(3) 0.5539(2) 0.0405(10) Uani 1 1 d . . . . .
C00W C 0.1539(4) 0.4239(3) 1.0454(2) 0.0453(10) Uani 1 1 d . . . . .
H00E H 0.0979 0.3602 1.0067 0.068 Uiso 1 1 calc R U . . .
H00F H 0.0854 0.4585 1.0732 0.068 Uiso 1 1 calc R U . . .
H00G H 0.2211 0.4247 1.0897 0.068 Uiso 1 1 calc R U . . .
C00X C 0.2036(4) 0.3667(3) 0.3816(2) 0.0419(10) Uani 1 1 d . . . . .
C00Y C 0.3211(4) 0.8441(3) 1.0212(3) 0.0445(10) Uani 1 1 d . . . . .
C00Z C 0.5100(4) 0.5932(3) 0.8483(2) 0.0386(9) Uani 1 1 d . . . . .
H00H H 0.5642 0.6563 0.8915 0.046 Uiso 1 1 calc R U . . .
H00I H 0.5844 0.5605 0.8257 0.046 Uiso 1 1 calc R U . . .
C010 C 0.1782(4) 0.1504(3) 0.8684(2) 0.0414(10) Uani 1 1 d . . . . .
C011 C -0.1217(4) 0.3872(3) 0.7043(3) 0.0449(10) Uani 1 1 d . . . . .
C012 C 0.1963(4) 0.6191(3) 1.0856(2) 0.0455(10) Uani 1 1 d . . . . .
H01A H 0.2467 0.6305 1.1410 0.068 Uiso 1 1 calc R U . . .
H01B H 0.0910 0.5879 1.0800 0.068 Uiso 1 1 calc R U . . .
H01C H 0.2082 0.6778 1.0832 0.068 Uiso 1 1 calc R U . . .
C013 C 0.3232(4) 0.6944(3) 0.7270(2) 0.0411(10) Uani 1 1 d . . . . .
C014 C 0.2817(4) 0.3056(3) 0.5725(2) 0.0404(10) Uani 1 1 d . . . . .
C015 C 0.2734(4) 0.7789(3) 0.7511(3) 0.0520(11) Uani 1 1 d . . . . .
H01D H 0.2802 0.8109 0.8140 0.078 Uiso 1 1 calc R U . . .
H01E H 0.1709 0.7608 0.7245 0.078 Uiso 1 1 calc R U . . .
H01F H 0.3368 0.8200 0.7303 0.078 Uiso 1 1 calc R U . . .
C016 C 0.0603(4) 0.1039(3) 0.6090(2) 0.0513(11) Uani 1 1 d . . . . .
H01G H 0.1143 0.0597 0.6031 0.077 Uiso 1 1 calc R U . . .
H01H H -0.0117 0.0793 0.5570 0.077 Uiso 1 1 calc R U . . .
H01I H 0.0086 0.1146 0.6596 0.077 Uiso 1 1 calc R U . . .
C017 C 0.2531(4) 0.6452(3) 0.5670(2) 0.0521(11) Uani 1 1 d . . . . .
H01J H 0.2996 0.6169 0.5161 0.078 Uiso 1 1 calc R U . . .
H01K H 0.2749 0.7111 0.5836 0.078 Uiso 1 1 calc R U . . .
H01L H 0.1459 0.6162 0.5534 0.078 Uiso 1 1 calc R U . . .
C018 C 0.2616(4) 0.3010(3) 0.3251(3) 0.0563(12) Uani 1 1 d . . . . .
H018 H 0.3243 0.2769 0.3468 0.068 Uiso 1 1 calc R U . . .
C019 C 0.1157(4) 0.4035(3) 0.3492(2) 0.0522(11) Uani 1 1 d . . . . .
H019 H 0.0778 0.4501 0.3879 0.063 Uiso 1 1 calc R U . . .
C01A C 0.1380(5) 0.3055(3) 0.2056(3) 0.0598(13) Uani 1 1 d . . . . .
H01M H 0.1133 0.2832 0.1450 0.072 Uiso 1 1 calc R U . . .
C01B C -0.3313(4) 0.2559(3) 0.5965(3) 0.0568(12) Uani 1 1 d . . . . .
H5 H -0.3798 0.2484 0.6445 0.068 Uiso 1 1 calc R U . . .
H H -0.3675 0.3004 0.5845 0.068 Uiso 1 1 calc R U . . .
C01C C 0.0829(5) 0.3727(3) 0.2612(3) 0.0587(13) Uani 1 1 d . . . . .
H01N H 0.0226 0.3980 0.2393 0.070 Uiso 1 1 calc R U . . .
C01D C 0.1527(5) 0.0610(3) 0.8055(3) 0.0626(12) Uani 1 1 d . . . . .
H01O H 0.1437 0.0491 0.7464 0.075 Uiso 1 1 calc R U . . .
C01E C 0.1905(4) 0.1663(3) 0.9545(3) 0.0574(12) Uani 1 1 d . . . . .
H01P H 0.2084 0.2270 0.9990 0.069 Uiso 1 1 calc R U . . .
C01F C 0.0899(5) 0.1634(3) 0.4657(2) 0.0617(13) Uani 1 1 d . . . . .
H01Q H 0.1278 0.1112 0.4345 0.093 Uiso 1 1 calc R U . . .
H01R H 0.0974 0.2003 0.4336 0.093 Uiso 1 1 calc R U . . .
H01S H -0.0138 0.1406 0.4715 0.093 Uiso 1 1 calc R U . . .
C01G C -0.1644(4) 0.2963(3) 0.6260(3) 0.0556(12) Uani 1 1 d . . . . .
H6 H -0.1279 0.2523 0.6388 0.067 Uiso 1 1 calc R U . . .
HA H -0.1154 0.3038 0.5782 0.067 Uiso 1 1 calc R U . . .
C01H C -0.3777(5) 0.1649(3) 0.5177(3) 0.0611(13) Uani 1 1 d G . . . .
C11 C -0.2912(6) 0.1276(6) 0.4561(5) 0.106(7) Uani 0.360(6) 1 d G . P A 2
H11 H -0.1880 0.1570 0.4649 0.127 Uiso 0.360(6) 1 calc R U P A 2
C10 C -0.3557(12) 0.0471(8) 0.3815(5) 0.135(10) Uani 0.360(6) 1 d G . P A 2
H10 H -0.2966 0.0215 0.3393 0.162 Uiso 0.360(6) 1 calc R U P A 2
C9 C -0.5067(12) 0.0039(6) 0.3685(6) 0.061(6) Uani 0.360(6) 1 d G U P A 2
C4 C -0.5932(7) 0.0413(6) 0.4301(7) 0.116(7) Uani 0.360(6) 1 d G . P A 2
H4A H -0.6964 0.0118 0.4213 0.139 Uiso 0.360(6) 1 calc R U P A 2
C2 C -0.5287(5) 0.1218(6) 0.5047(5) 0.090(5) Uani 0.360(6) 1 d G . P A 2
H2A H -0.5878 0.1473 0.5469 0.108 Uiso 0.360(6) 1 calc R U P A 2
C5 C -0.3187(8) 0.0911(7) 0.5157(7) 0.088(3) Uani 0.640(6) 1 d . . P A 1
H5A H -0.2513 0.1043 0.5639 0.105 Uiso 0.640(6) 1 calc R U P A 1
C8 C -0.3548(11) 0.0052(7) 0.4490(9) 0.097(4) Uani 0.640(6) 1 d . . P A 1
H8 H -0.3200 -0.0418 0.4520 0.117 Uiso 0.640(6) 1 calc R U P A 1
C3 C -0.4369(17) -0.0094(7) 0.3828(7) 0.087(4) Uani 0.640(6) 1 d . . P A 1
C7 C -0.503(2) 0.0572(7) 0.3767(7) 0.142(6) Uani 0.640(6) 1 d . . P A 1
H7 H -0.5692 0.0431 0.3278 0.170 Uiso 0.640(6) 1 calc R U P A 1
C6 C -0.4610(12) 0.1429(6) 0.4475(5) 0.100(3) Uani 0.640(6) 1 d . . P A 1
H6A H -0.4970 0.1893 0.4441 0.120 Uiso 0.640(6) 1 calc R U P A 1
C01I C 0.0371(4) 0.4264(3) 0.7446(3) 0.0614(13) Uani 1 1 d . . . . .
H9 H 0.0996 0.4332 0.7017 0.092 Uiso 1 1 calc R U . . .
HB H 0.0636 0.3849 0.7648 0.092 Uiso 1 1 calc R U . . .
HC H 0.0519 0.4867 0.7936 0.092 Uiso 1 1 calc R U . . .
C01J C 0.2289(5) 0.2697(3) 0.2362(3) 0.0608(13) Uani 1 1 d . . . . .
H01T H 0.2686 0.2242 0.1972 0.073 Uiso 1 1 calc R U . . .
C01K C 0.1514(5) 0.0050(4) 0.9116(3) 0.0723(14) Uani 1 1 d . . . . .
H01U H 0.1417 -0.0445 0.9264 0.087 Uiso 1 1 calc R U . . .
C01L C 0.1400(5) -0.0117(3) 0.8264(3) 0.0724(14) Uani 1 1 d . . . . .
H01V H 0.1236 -0.0724 0.7821 0.087 Uiso 1 1 calc R U . . .
C01M C 0.1767(5) 0.0931(4) 0.9757(3) 0.0758(15) Uani 1 1 d . . . . .
H01W H 0.1848 0.1042 1.0345 0.091 Uiso 1 1 calc R U . . .
C01N C 0.3446(6) 1.0210(4) 1.1457(4) 0.0822(16) Uani 1 1 d . . . . .
H01X H 0.3578 1.0850 1.1776 0.099 Uiso 0.493(6) 1 calc R U P B 1
H01Y H 0.3658 1.0771 1.1969 0.099 Uiso 0.507(6) 1 calc R U P B 2
C01O C 0.220(2) 0.9660(13) 1.1022(10) 0.063(4) Uani 0.493(6) 1 d . . P B 1
H01Z H 0.1333 0.9851 1.1131 0.076 Uiso 0.493(6) 1 calc R U P B 1
C01Q C 0.2095(14) 0.8780(9) 1.0388(8) 0.054(3) Uani 0.493(6) 1 d . . P B 1
H01 H 0.1153 0.8401 1.0063 0.065 Uiso 0.493(6) 1 calc R U P B 1
C01V C 0.4279(9) 0.9228(6) 1.0199(5) 0.058(3) Uani 0.507(6) 1 d . . P B 2
H1 H 0.4925 0.9138 0.9775 0.070 Uiso 0.507(6) 1 calc R U P B 2
C01W C 0.4707(10) 0.9813(7) 1.1449(6) 0.063(3) Uani 0.493(6) 1 d . . P B 1
H2 H 0.5570 1.0150 1.1867 0.076 Uiso 0.493(6) 1 calc R U P B 1
C01X C 0.4368(11) 1.0112(6) 1.0799(6) 0.069(3) Uani 0.507(6) 1 d . . P B 2
H3 H 0.5021 1.0635 1.0773 0.083 Uiso 0.507(6) 1 calc R U P B 2
C01Y C 0.4554(9) 0.8942(6) 1.0812(6) 0.056(3) Uani 0.493(6) 1 d . . P B 1
H4 H 0.5333 0.8674 1.0769 0.067 Uiso 0.493(6) 1 calc R U P B 1
O1 O -0.4643(12) -0.0978(5) 0.3145(5) 0.115(3) Uani 0.640(6) 1 d . . P A 1
O2 O -0.5618(15) -0.0841(12) 0.3009(9) 0.096(5) Uani 0.360(6) 1 d . . P A 2
C12 C -0.7041(13) -0.1298(9) 0.2706(7) 0.054(4) Uani 0.360(6) 1 d . . P A 2
H12A H -0.7126 -0.1881 0.2202 0.081 Uiso 0.360(6) 1 calc R U P A 2
H12B H -0.7509 -0.0927 0.2538 0.081 Uiso 0.360(6) 1 calc R U P A 2
H12C H -0.7534 -0.1423 0.3156 0.081 Uiso 0.360(6) 1 calc R U P A 2
C1 C -0.5513(16) -0.1234(9) 0.2414(8) 0.133(5) Uani 0.640(6) 1 d . . P A 1
H1A H -0.5037 -0.0878 0.2111 0.199 Uiso 0.640(6) 1 calc R U P A 1
H1B H -0.6462 -0.1119 0.2549 0.199 Uiso 0.640(6) 1 calc R U P A 1
H1C H -0.5678 -0.1891 0.2046 0.199 Uiso 0.640(6) 1 calc R U P A 1
C13 C 0.2169(12) 0.8606(8) 1.0750(8) 0.054(3) Uani 0.507(6) 1 d . . P B 2
H13 H 0.1366 0.8111 1.0719 0.064 Uiso 0.507(6) 1 calc R U P B 2
C14 C 0.2290(18) 0.9507(12) 1.1344(10) 0.070(4) Uani 0.507(6) 1 d . . P B 2
H14 H 0.1516 0.9620 1.1679 0.084 Uiso 0.507(6) 1 calc R U P B 2
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
O004 P001 O009 103.57(13) . . ?
O004 P001 C00X 105.16(14) . . ?
O009 P001 C00X 102.17(17) . . ?
O00C P001 O004 113.63(15) . . ?
O00C P001 O009 114.94(14) . . ?
O00C P001 C00X 115.89(16) . . ?
O007 P002 O008 103.48(13) . . ?
O007 P002 C00Y 102.80(17) . . ?
O008 P002 C00Y 102.89(16) . . ?
O00A P002 O007 115.14(14) . . ?
O00A P002 O008 114.65(14) . . ?
O00A P002 C00Y 116.13(18) . . ?
O005 P003 O006 104.70(13) . . ?
O005 P003 C010 101.01(16) . . ?
O006 P003 C010 102.46(15) . . ?
O00B P003 O005 114.86(14) . . ?
O00B P003 O006 115.06(15) . . ?
O00B P003 C010 116.86(16) . . ?
C00H O004 P001 118.69(19) . . ?
C00N O005 P003 122.8(2) . . ?
C00J O006 P003 121.4(2) . . ?
C00I O007 P002 121.2(2) . . ?
C00S O008 P002 120.1(2) . . ?
C014 O009 P001 120.4(2) . . ?
C00G C00E C00Z 122.9(3) . . ?
C00S C00E C00G 117.2(3) . . ?
C00S C00E C00Z 119.7(3) . . ?
C00I C00F C00L 117.3(3) . . ?
C00I C00F C00Z 120.0(3) . . ?
C00L C00F C00Z 122.5(3) . . ?
C00E C00G C00H 117.4(4) . . ?
C00E C00G C00T 122.7(3) . . ?
C00H C00G C00T 119.8(3) . . ?
C00G C00H O004 118.7(3) . . ?
C00U C00H O004 116.3(3) . . ?
C00U C00H C00G 124.9(4) . . ?
C00F C00I O007 118.1(3) . . ?
C00R C00I O007 116.3(3) . . ?
C00R C00I C00F 125.4(4) . . ?
C00K C00J O006 116.6(3) . . ?
C00K C00J C00L 125.2(3) . . ?
C00L C00J O006 118.1(3) . . ?
C00J C00K C00R 117.9(3) . . ?
C00J C00K C00W 120.8(3) . . ?
C00R C00K C00W 121.3(3) . . ?
C00F C00L C00P 123.1(3) . . ?
C00J C00L C00F 116.8(3) . . ?
C00J C00L C00P 120.0(3) . . ?
C00N C00M C00O 116.5(3) . . ?
C00N C00M C00P 120.0(3) . . ?
C00O C00M C00P 123.5(3) . . ?
C00M C00N O005 117.7(3) . . ?
C00Q C00N O005 115.8(3) . . ?
C00Q C00N C00M 126.1(3) . . ?
C00M C00O C00T 123.1(3) . . ?
C014 C00O C00M 116.7(3) . . ?
C014 C00O C00T 120.1(3) . . ?
C00L C00P H00A 108.5 . . ?
C00L C00P H00B 108.5 . . ?
C00M C00P C00L 115.0(3) . . ?
C00M C00P H00A 108.5 . . ?
C00M C00P H00B 108.5 . . ?
H00A C00P H00B 107.5 . . ?
C00N C00Q C00V 117.6(3) . . ?
C00N C00Q C016 120.3(3) . . ?
C00V C00Q C016 122.2(3) . . ?
C00I C00R C00K 117.3(3) . . ?
C00I C00R C012 121.2(3) . . ?
C00K C00R C012 121.5(3) . . ?
C00E C00S O008 118.9(3) . . ?
C00E C00S C013 125.5(3) . . ?
C013 C00S O008 115.4(3) . . ?
C00G C00T H00C 108.2 . . ?
C00G C00T H00D 108.2 . . ?
C00O C00T C00G 116.1(3) . . ?
C00O C00T H00C 108.2 . . ?
C00O C00T H00D 108.2 . . ?
H00C C00T H00D 107.4 . . ?
C00H C00U C013 118.3(3) . . ?
C00H C00U C017 119.9(4) . . ?
C013 C00U C017 121.8(4) . . ?
C00Q C00V C01F 122.5(3) . . ?
C014 C00V C00Q 116.5(3) . . ?
C014 C00V C01F 120.9(3) . . ?
C00K C00W H00E 109.5 . . ?
C00K C00W H00F 109.5 . . ?
C00K C00W H00G 109.5 . . ?
H00E C00W H00F 109.5 . . ?
H00E C00W H00G 109.5 . . ?
H00F C00W H00G 109.5 . . ?
C018 C00X P001 122.6(3) . . ?
C018 C00X C019 119.4(4) . . ?
C019 C00X P001 117.8(3) . . ?
C01Q C00Y P002 121.6(6) . . ?
C01Q C00Y C01Y 117.0(7) . . ?
C01V C00Y P002 122.3(4) . . ?
C01Y C00Y P002 119.9(5) . . ?
C13 C00Y P002 118.9(5) . . ?
C13 C00Y C01V 117.5(7) . . ?
C00E C00Z C00F 117.4(3) . . ?
C00E C00Z H00H 108.0 . . ?
C00E C00Z H00I 108.0 . . ?
C00F C00Z H00H 108.0 . . ?
C00F C00Z H00I 108.0 . . ?
H00H C00Z H00I 107.2 . . ?
C01D C010 P003 120.3(3) . . ?
C01D C010 C01E 118.3(4) . . ?
C01E C010 P003 121.2(3) . . ?
O00D C011 C01G 122.1(4) . . ?
O00D C011 C01I 120.7(4) . . ?
C01G C011 C01I 117.1(4) . . ?
C00R C012 H01A 109.5 . . ?
C00R C012 H01B 109.5 . . ?
C00R C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00S C013 C015 121.6(4) . . ?
C00U C013 C00S 116.7(4) . . ?
C00U C013 C015 121.7(3) . . ?
C00O C014 O009 118.1(3) . . ?
C00V C014 O009 115.3(3) . . ?
C00V C014 C00O 126.5(3) . . ?
C013 C015 H01D 109.5 . . ?
C013 C015 H01E 109.5 . . ?
C013 C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C00Q C016 H01G 109.5 . . ?
C00Q C016 H01H 109.5 . . ?
C00Q C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00U C017 H01J 109.5 . . ?
C00U C017 H01K 109.5 . . ?
C00U C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C00X C018 H018 119.8 . . ?
C00X C018 C01J 120.4(4) . . ?
C01J C018 H018 119.8 . . ?
C00X C019 H019 119.7 . . ?
C01C C019 C00X 120.5(4) . . ?
C01C C019 H019 119.7 . . ?
C01C C01A H01M 119.5 . . ?
C01C C01A C01J 121.0(4) . . ?
C01J C01A H01M 119.5 . . ?
H5 C01B H 107.6 . . ?
C01G C01B H5 108.6 . . ?
C01G C01B H 108.6 . . ?
C01H C01B H5 108.6 . . ?
C01H C01B H 108.6 . . ?
C01H C01B C01G 114.7(4) . . ?
C019 C01C H01N 120.2 . . ?
C01A C01C C019 119.5(4) . . ?
C01A C01C H01N 120.2 . . ?
C010 C01D H01O 119.1 . . ?
C010 C01D C01L 121.8(4) . . ?
C01L C01D H01O 119.1 . . ?
C010 C01E H01P 120.0 . . ?
C010 C01E C01M 120.0(4) . . ?
C01M C01E H01P 120.0 . . ?
C00V C01F H01Q 109.5 . . ?
C00V C01F H01R 109.5 . . ?
C00V C01F H01S 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
H01Q C01F H01S 109.5 . . ?
H01R C01F H01S 109.5 . . ?
C011 C01G C01B 113.4(3) . . ?
C011 C01G H6 108.9 . . ?
C011 C01G HA 108.9 . . ?
C01B C01G H6 108.9 . . ?
C01B C01G HA 108.9 . . ?
H6 C01G HA 107.7 . . ?
C11 C01H C01B 127.4(4) . . ?
C11 C01H C2 120.0 . . ?
C2 C01H C01B 112.3(4) . . ?
C5 C01H C01B 118.4(6) . . ?
C6 C01H C01B 127.7(6) . . ?
C6 C01H C5 113.8(7) . . ?
C01H C11 H11 120.0 . . ?
C10 C11 C01H 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C4 120.0 . . ?
C10 C9 O2 117.7(10) . . ?
C4 C9 O2 121.4(10) . . ?
C9 C4 H4A 120.0 . . ?
C2 C4 C9 120.0 . . ?
C2 C4 H4A 120.0 . . ?
C01H C2 H2A 120.0 . . ?
C4 C2 C01H 120.0 . . ?
C4 C2 H2A 120.0 . . ?
C01H C5 H5A 118.0 . . ?
C8 C5 C01H 124.1(9) . . ?
C8 C5 H5A 118.0 . . ?
C5 C8 H8 121.4 . . ?
C3 C8 C5 117.1(11) . . ?
C3 C8 H8 121.4 . . ?
C8 C3 C7 124.1(11) . . ?
C8 C3 O1 114.4(13) . . ?
O1 C3 C7 121.5(13) . . ?
C3 C7 H7 122.5 . . ?
C6 C7 C3 115.1(12) . . ?
C6 C7 H7 122.5 . . ?
C01H C6 C7 125.6(10) . . ?
C01H C6 H6A 117.2 . . ?
C7 C6 H6A 117.2 . . ?
C011 C01I H9 109.5 . . ?
C011 C01I HB 109.5 . . ?
C011 C01I HC 109.5 . . ?
H9 C01I HB 109.5 . . ?
H9 C01I HC 109.5 . . ?
HB C01I HC 109.5 . . ?
C018 C01J H01T 120.4 . . ?
C01A C01J C018 119.2(4) . . ?
C01A C01J H01T 120.4 . . ?
C01L C01K H01U 119.8 . . ?
C01L C01K C01M 120.3(4) . . ?
C01M C01K H01U 119.8 . . ?
C01D C01L H01V 120.4 . . ?
C01K C01L C01D 119.3(5) . . ?
C01K C01L H01V 120.4 . . ?
C01E C01M H01W 119.8 . . ?
C01K C01M C01E 120.3(4) . . ?
C01K C01M H01W 119.8 . . ?
C01O C01N H01X 121.0 . . ?
C01O C01N C01W 118.1(9) . . ?
C01W C01N H01X 121.0 . . ?
C01X C01N H01Y 120.5 . . ?
C14 C01N H01Y 120.5 . . ?
C14 C01N C01X 119.0(10) . . ?
C01N C01O H01Z 119.8 . . ?
C01N C01O C01Q 120.5(14) . . ?
C01Q C01O H01Z 119.8 . . ?
C00Y C01Q C01O 124.4(12) . . ?
C00Y C01Q H01 117.8 . . ?
C01O C01Q H01 117.8 . . ?
C00Y C01V H1 119.7 . . ?
C01X C01V C00Y 120.7(7) . . ?
C01X C01V H1 119.7 . . ?
C01N C01W H2 121.4 . . ?
C01Y C01W C01N 117.2(8) . . ?
C01Y C01W H2 121.4 . . ?
C01N C01X H3 121.2 . . ?
C01V C01X C01N 117.5(7) . . ?
C01V C01X H3 121.2 . . ?
C00Y C01Y H4 120.1 . . ?
C01W C01Y C00Y 119.8(8) . . ?
C01W C01Y H4 120.1 . . ?
C1 O1 C3 120.9(12) . . ?
C12 O2 C9 125.8(14) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00Y C13 H13 120.2 . . ?
C00Y C13 C14 119.7(11) . . ?
C14 C13 H13 120.2 . . ?
C01N C14 C13 122.3(14) . . ?
C01N C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
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
P001 O004 1.584(2) . ?
P001 O009 1.591(3) . ?
P001 O00C 1.458(2) . ?
P001 C00X 1.780(4) . ?
P002 O007 1.590(2) . ?
P002 O008 1.596(2) . ?
P002 O00A 1.452(2) . ?
P002 C00Y 1.762(4) . ?
P003 O005 1.582(2) . ?
P003 O006 1.583(3) . ?
P003 O00B 1.456(2) . ?
P003 C010 1.779(4) . ?
O004 C00H 1.420(4) . ?
O005 C00N 1.424(4) . ?
O006 C00J 1.425(4) . ?
O007 C00I 1.421(4) . ?
O008 C00S 1.425(4) . ?
O009 C014 1.421(4) . ?
O00D C011 1.223(4) . ?
C00E C00G 1.397(5) . ?
C00E C00S 1.390(5) . ?
C00E C00Z 1.526(4) . ?
C00F C00I 1.389(5) . ?
C00F C00L 1.407(5) . ?
C00F C00Z 1.533(4) . ?
C00G C00H 1.404(5) . ?
C00G C00T 1.528(5) . ?
C00H C00U 1.380(5) . ?
C00I C00R 1.383(4) . ?
C00J C00K 1.387(5) . ?
C00J C00L 1.391(4) . ?
C00K C00R 1.388(5) . ?
C00K C00W 1.512(4) . ?
C00L C00P 1.523(5) . ?
C00M C00N 1.391(5) . ?
C00M C00O 1.416(4) . ?
C00M C00P 1.515(5) . ?
C00N C00Q 1.376(5) . ?
C00O C00T 1.515(5) . ?
C00O C014 1.385(5) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q C00V 1.406(5) . ?
C00Q C016 1.514(5) . ?
C00R C012 1.503(5) . ?
C00S C013 1.401(5) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00U C013 1.395(5) . ?
C00U C017 1.516(5) . ?
C00V C014 1.382(5) . ?
C00V C01F 1.504(5) . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00W H00G 0.9800 . ?
C00X C018 1.378(5) . ?
C00X C019 1.389(5) . ?
C00Y C01Q 1.309(14) . ?
C00Y C01V 1.446(9) . ?
C00Y C01Y 1.435(9) . ?
C00Y C13 1.367(12) . ?
C00Z H00H 0.9900 . ?
C00Z H00I 0.9900 . ?
C010 C01D 1.384(5) . ?
C010 C01E 1.390(5) . ?
C011 C01G 1.496(6) . ?
C011 C01I 1.497(5) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 C015 1.505(5) . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 H018 0.9500 . ?
C018 C01J 1.393(5) . ?
C019 H019 0.9500 . ?
C019 C01C 1.382(5) . ?
C01A H01M 0.9500 . ?
C01A C01C 1.372(6) . ?
C01A C01J 1.380(6) . ?
C01B H5 0.9900 . ?
C01B H 0.9900 . ?
C01B C01G 1.530(5) . ?
C01B C01H 1.501(6) . ?
C01C H01N 0.9500 . ?
C01D H01O 0.9500 . ?
C01D C01L 1.386(6) . ?
C01E H01P 0.9500 . ?
C01E C01M 1.395(6) . ?
C01F H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01F H01S 0.9800 . ?
C01G H6 0.9900 . ?
C01G HA 0.9900 . ?
C01H C11 1.3900 . ?
C01H C2 1.3900 . ?
C01H C5 1.474(10) . ?
C01H C6 1.290(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 C4 1.3900 . ?
C9 O2 1.393(17) . ?
C4 H4A 0.9500 . ?
C4 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C8 1.360(12) . ?
C8 H8 0.9500 . ?
C8 C3 1.267(15) . ?
C3 C7 1.451(19) . ?
C3 O1 1.405(12) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(12) . ?
C6 H6A 0.9500 . ?
C01I H9 0.9800 . ?
C01I HB 0.9800 . ?
C01I HC 0.9800 . ?
C01J H01T 0.9500 . ?
C01K H01U 0.9500 . ?
C01K C01L 1.371(6) . ?
C01K C01M 1.376(6) . ?
C01L H01V 0.9500 . ?
C01M H01W 0.9500 . ?
C01N H01X 0.9500 . ?
C01N H01Y 0.9500 . ?
C01N C01O 1.276(19) . ?
C01N C01W 1.511(11) . ?
C01N C01X 1.425(10) . ?
C01N C14 1.323(18) . ?
C01O H01Z 0.9500 . ?
C01O C01Q 1.40(2) . ?
C01Q H01 0.9500 . ?
C01V H1 0.9500 . ?
C01V C01X 1.385(11) . ?
C01W H2 0.9500 . ?
C01W C01Y 1.377(12) . ?
C01X H3 0.9500 . ?
C01Y H4 0.9500 . ?
O1 C1 1.334(13) . ?
O2 C12 1.333(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.396(19) . ?
C14 H14 0.9500 . ?
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
P001 O004 C00H C00G 79.0(3) . . . . ?
P001 O004 C00H C00U -104.7(3) . . . . ?
P001 O009 C014 C00O -81.5(4) . . . . ?
P001 O009 C014 C00V 101.6(4) . . . . ?
P001 C00X C018 C01J 172.6(3) . . . . ?
P001 C00X C019 C01C -172.9(3) . . . . ?
P002 O007 C00I C00F 81.2(3) . . . . ?
P002 O007 C00I C00R -103.0(3) . . . . ?
P002 O008 C00S C00E -79.4(3) . . . . ?
P002 O008 C00S C013 105.2(3) . . . . ?
P002 C00Y C01Q C01O 177.9(9) . . . . ?
P002 C00Y C01V C01X 176.1(7) . . . . ?
P002 C00Y C01Y C01W -177.3(6) . . . . ?
P002 C00Y C13 C14 -176.3(9) . . . . ?
P003 O005 C00N C00M 84.1(4) . . . . ?
P003 O005 C00N C00Q -102.1(3) . . . . ?
P003 O006 C00J C00K 101.0(3) . . . . ?
P003 O006 C00J C00L -82.4(3) . . . . ?
P003 C010 C01D C01L -175.3(3) . . . . ?
P003 C010 C01E C01M 174.8(3) . . . . ?
O004 P001 O009 C014 96.4(3) . . . . ?
O004 P001 C00X C018 101.4(3) . . . . ?
O004 P001 C00X C019 -84.0(3) . . . . ?
O004 C00H C00U C013 -178.1(3) . . . . ?
O004 C00H C00U C017 2.0(5) . . . . ?
O005 P003 O006 C00J 89.8(2) . . . . ?
O005 P003 C010 C01D -39.9(4) . . . . ?
O005 P003 C010 C01E 145.2(3) . . . . ?
O005 C00N C00Q C00V -170.4(3) . . . . ?
O005 C00N C00Q C016 8.3(5) . . . . ?
O006 P003 O005 C00N -90.0(3) . . . . ?
O006 P003 C010 C01D -147.8(3) . . . . ?
O006 P003 C010 C01E 37.3(3) . . . . ?
O006 C00J C00K C00R 174.8(3) . . . . ?
O006 C00J C00K C00W -4.3(5) . . . . ?
O006 C00J C00L C00F -174.0(3) . . . . ?
O006 C00J C00L C00P 2.8(4) . . . . ?
O007 P002 O008 C00S 94.5(3) . . . . ?
O007 P002 C00Y C01Q -130.9(7) . . . . ?
O007 P002 C00Y C01V 102.6(5) . . . . ?
O007 P002 C00Y C01Y 34.8(5) . . . . ?
O007 P002 C00Y C13 -90.6(7) . . . . ?
O007 C00I C00R C00K -172.9(3) . . . . ?
O007 C00I C00R C012 5.6(5) . . . . ?
O008 P002 O007 C00I -95.5(3) . . . . ?
O008 P002 C00Y C01Q 121.8(7) . . . . ?
O008 P002 C00Y C01V -4.7(5) . . . . ?
O008 P002 C00Y C01Y -72.5(5) . . . . ?
O008 P002 C00Y C13 162.1(7) . . . . ?
O008 C00S C013 C00U 174.3(3) . . . . ?
O008 C00S C013 C015 -4.7(5) . . . . ?
O009 P001 O004 C00H -95.5(3) . . . . ?
O009 P001 C00X C018 -6.5(3) . . . . ?
O009 P001 C00X C019 168.1(3) . . . . ?
O00A P002 O007 C00I 30.4(3) . . . . ?
O00A P002 O008 C00S -31.7(3) . . . . ?
O00A P002 C00Y C01Q -4.3(7) . . . . ?
O00A P002 C00Y C01V -130.8(5) . . . . ?
O00A P002 C00Y C01Y 161.4(4) . . . . ?
O00A P002 C00Y C13 36.0(7) . . . . ?
O00B P003 O005 C00N 37.2(3) . . . . ?
O00B P003 O006 C00J -37.3(3) . . . . ?
O00B P003 C010 C01D 85.5(4) . . . . ?
O00B P003 C010 C01E -89.4(3) . . . . ?
O00C P001 O004 C00H 29.8(3) . . . . ?
O00C P001 O009 C014 -28.2(3) . . . . ?
O00C P001 C00X C018 -132.3(3) . . . . ?
O00C P001 C00X C019 42.4(4) . . . . ?
O00D C011 C01G C01B -7.3(5) . . . . ?
C00E C00G C00H O004 177.0(3) . . . . ?
C00E C00G C00H C00U 1.0(5) . . . . ?
C00E C00G C00T C00O 93.1(4) . . . . ?
C00E C00S C013 C00U -0.7(5) . . . . ?
C00E C00S C013 C015 -179.7(3) . . . . ?
C00F C00I C00R C00K 2.6(5) . . . . ?
C00F C00I C00R C012 -178.9(3) . . . . ?
C00F C00L C00P C00M -93.1(4) . . . . ?
C00G C00E C00S O008 -175.1(3) . . . . ?
C00G C00E C00S C013 -0.2(5) . . . . ?
C00G C00E C00Z C00F -95.2(4) . . . . ?
C00G C00H C00U C013 -2.0(5) . . . . ?
C00G C00H C00U C017 178.1(3) . . . . ?
C00H C00G C00T C00O -91.4(4) . . . . ?
C00H C00U C013 C00S 1.8(5) . . . . ?
C00H C00U C013 C015 -179.3(3) . . . . ?
C00I C00F C00L C00J -0.5(5) . . . . ?
C00I C00F C00L C00P -177.2(3) . . . . ?
C00I C00F C00Z C00E -87.8(4) . . . . ?
C00J C00K C00R C00I -0.9(5) . . . . ?
C00J C00K C00R C012 -179.4(3) . . . . ?
C00J C00L C00P C00M 90.3(4) . . . . ?
C00K C00J C00L C00F 2.2(5) . . . . ?
C00K C00J C00L C00P 179.0(3) . . . . ?
C00L C00F C00I O007 173.5(3) . . . . ?
C00L C00F C00I C00R -1.8(5) . . . . ?
C00L C00F C00Z C00E 96.4(4) . . . . ?
C00L C00J C00K C00R -1.5(5) . . . . ?
C00L C00J C00K C00W 179.5(3) . . . . ?
C00M C00N C00Q C00V 2.8(6) . . . . ?
C00M C00N C00Q C016 -178.5(4) . . . . ?
C00M C00O C00T C00G -96.4(4) . . . . ?
C00M C00O C014 O009 -173.6(3) . . . . ?
C00M C00O C014 C00V 3.0(6) . . . . ?
C00N C00M C00O C00T -177.8(3) . . . . ?
C00N C00M C00O C014 -1.6(5) . . . . ?
C00N C00M C00P C00L -86.6(4) . . . . ?
C00N C00Q C00V C014 -1.4(5) . . . . ?
C00N C00Q C00V C01F 176.1(4) . . . . ?
C00O C00M C00N O005 171.9(3) . . . . ?
C00O C00M C00N C00Q -1.2(6) . . . . ?
C00O C00M C00P C00L 95.1(4) . . . . ?
C00P C00M C00N O005 -6.5(5) . . . . ?
C00P C00M C00N C00Q -179.6(3) . . . . ?
C00P C00M C00O C00T 0.5(6) . . . . ?
C00P C00M C00O C014 176.7(3) . . . . ?
C00Q C00V C014 O009 175.2(3) . . . . ?
C00Q C00V C014 C00O -1.5(6) . . . . ?
C00S C00E C00G C00H 0.1(4) . . . . ?
C00S C00E C00G C00T 175.7(3) . . . . ?
C00S C00E C00Z C00F 90.1(4) . . . . ?
C00T C00G C00H O004 1.3(4) . . . . ?
C00T C00G C00H C00U -174.7(3) . . . . ?
C00T C00O C014 O009 2.8(5) . . . . ?
C00T C00O C014 C00V 179.3(4) . . . . ?
C00W C00K C00R C00I 178.2(3) . . . . ?
C00W C00K C00R C012 -0.3(5) . . . . ?
C00X P001 O004 C00H 157.6(3) . . . . ?
C00X P001 O009 C014 -154.5(3) . . . . ?
C00X C018 C01J C01A 0.2(6) . . . . ?
C00X C019 C01C C01A -0.1(6) . . . . ?
C00Y P002 O007 C00I 157.7(3) . . . . ?
C00Y P002 O008 C00S -158.7(3) . . . . ?
C00Y C01V C01X C01N 4.2(13) . . . . ?
C00Y C13 C14 C01N -5(2) . . . . ?
C00Z C00E C00G C00H -174.6(3) . . . . ?
C00Z C00E C00G C00T 0.9(5) . . . . ?
C00Z C00E C00S O008 -0.2(4) . . . . ?
C00Z C00E C00S C013 174.7(3) . . . . ?
C00Z C00F C00I O007 -2.5(5) . . . . ?
C00Z C00F C00I C00R -177.9(3) . . . . ?
C00Z C00F C00L C00J 175.4(3) . . . . ?
C00Z C00F C00L C00P -1.3(5) . . . . ?
C010 P003 O005 C00N 163.9(3) . . . . ?
C010 P003 O006 C00J -165.1(2) . . . . ?
C010 C01D C01L C01K 0.7(7) . . . . ?
C010 C01E C01M C01K 0.2(7) . . . . ?
C014 C00O C00T C00G 87.5(4) . . . . ?
C016 C00Q C00V C014 179.9(4) . . . . ?
C016 C00Q C00V C01F -2.6(6) . . . . ?
C017 C00U C013 C00S -178.3(3) . . . . ?
C017 C00U C013 C015 0.6(5) . . . . ?
C018 C00X C019 C01C 1.9(6) . . . . ?
C019 C00X C018 C01J -1.9(6) . . . . ?
C01B C01H C11 C10 -172.5(6) . . . . ?
C01B C01H C2 C4 173.6(5) . . . . ?
C01B C01H C5 C8 178.5(6) . . . . ?
C01B C01H C6 C7 -179.0(10) . . . . ?
C01C C01A C01J C018 1.6(6) . . . . ?
C01D C010 C01E C01M -0.3(6) . . . . ?
C01E C010 C01D C01L -0.2(6) . . . . ?
C01F C00V C014 O009 -2.4(5) . . . . ?
C01F C00V C014 C00O -179.0(4) . . . . ?
C01G C01B C01H C11 -20.3(8) . . . . ?
C01G C01B C01H C2 166.7(5) . . . . ?
C01G C01B C01H C5 49.9(6) . . . . ?
C01G C01B C01H C6 -127.1(7) . . . . ?
C01H C01B C01G C011 179.6(3) . . . . ?
C01H C11 C10 C9 0.0 . . . . ?
C01H C5 C8 C3 4.6(13) . . . . ?
C11 C01H C2 C4 0.0 . . . . ?
C11 C10 C9 C4 0.0 . . . . ?
C11 C10 C9 O2 -169.1(13) . . . . ?
C10 C9 C4 C2 0.0 . . . . ?
C10 C9 O2 C12 -169.0(12) . . . . ?
C9 C4 C2 C01H 0.0 . . . . ?
C4 C9 O2 C12 22(2) . . . . ?
C2 C01H C11 C10 0.0 . . . . ?
C5 C01H C6 C7 3.8(14) . . . . ?
C5 C8 C3 C7 -4.8(17) . . . . ?
C5 C8 C3 O1 177.0(8) . . . . ?
C8 C3 C7 C6 4(2) . . . . ?
C8 C3 O1 C1 178.7(12) . . . . ?
C3 C7 C6 C01H -4.0(18) . . . . ?
C7 C3 O1 C1 0.4(18) . . . . ?
C6 C01H C5 C8 -4.0(10) . . . . ?
C01I C011 C01G C01B 172.5(3) . . . . ?
C01J C01A C01C C019 -1.7(6) . . . . ?
C01L C01K C01M C01E 0.2(8) . . . . ?
C01M C01K C01L C01D -0.7(8) . . . . ?
C01N C01O C01Q C00Y 2.6(19) . . . . ?
C01N C01W C01Y C00Y -2.3(12) . . . . ?
C01O C01N C01W C01Y 16.3(13) . . . . ?
C01Q C00Y C01Y C01W -11.0(11) . . . . ?
C01V C00Y C13 C14 -8.9(15) . . . . ?
C01W C01N C01O C01Q -16.6(16) . . . . ?
C01X C01N C14 C13 19.4(17) . . . . ?
C01Y C00Y C01Q C01O 11.8(15) . . . . ?
O1 C3 C7 C6 -177.5(10) . . . . ?
O2 C9 C4 C2 168.7(13) . . . . ?
C13 C00Y C01V C01X 9.1(12) . . . . ?
C14 C01N C01X C01V -18.3(14) . . . . ?
