#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569962.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_1569962
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, C7 H16 O'
_chemical_formula_sum            'C52 H55 O10 P3'
_chemical_formula_weight         932.87
_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             2023-03-25
_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                80.5000(10)
_cell_angle_beta                 86.4090(10)
_cell_angle_gamma                76.8360(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1368(3)
_cell_length_b                   11.1106(4)
_cell_length_c                   23.2706(7)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.22
_cell_volume                     2267.93(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.973
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0405 after correction.
The Ratio of minimum to maximum transmission is 0.9537.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²+1.1011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9385
_reflns_number_total             10391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           q1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_database_code               1569962
_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   0.961
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Others
 Sof(H00F)=Sof(HB)=Sof(HC)=Sof(HD)=Sof(HF)=Sof(HG)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(C2)=Sof(H2A)=1-FVAR(1)
 Sof(H00E)=Sof(H5)=Sof(H)=Sof(HA)=Sof(H6)=Sof(HE)=Sof(C01Q)=Sof(H8)=Sof(C01S)=
 Sof(H10)=Sof(HK)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C01Q(H8), C2(H2A)
3.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00U(H00C,H00D), C010(H01A,H01B), C01L(H6,HE), C01L(HF,HG),
 C01O(H7,HH), C01S(H10,HK), C01T(H11,HL), C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C012(H012), C013(H013), C017(H017), C019(H019), C01B(H01R), C01D(H01V),
 C01E(H01W), C01F(H01X), C01G(H01Y), C01H(H01Z), C01J(H01), C01K(H1), C01M(H2),
 C01N(H3), C01P(H4)
3.d Tetrahedral OH refined with riding coordinates:
 O00D(H00E), O00D(H00F)
3.e Idealised Me refined as rotating group:
 C014(H01C,H01D,H01E), C015(H01F,H01G,H01H), C016(H01I,H01J,H01K), C018(H01L,
 H01M,H01N), C01A(H01O,H01P,H01Q), C01C(H01S,H01T,H01U), C01I(H5,H,HA), C01I(HB,
 HC,HD), C01R(H9,HI,HJ)
;
_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 0.23798(4) 1.06940(3) 0.56277(2) 0.02625(9) Uani 1 1 d . . . . .
P002 P 0.29286(5) 0.97637(4) 0.88039(2) 0.02934(10) Uani 1 1 d . . . . .
P003 P 0.54595(4) 0.41844(4) 0.72281(2) 0.02894(10) Uani 1 1 d . . . . .
O004 O 0.37719(12) 0.96593(10) 0.54470(4) 0.0289(2) Uani 1 1 d . . . . .
O005 O 0.31012(13) 1.15057(10) 0.59852(5) 0.0304(2) Uani 1 1 d . . . . .
O006 O 0.59269(12) 0.49551(10) 0.66367(5) 0.0311(2) Uani 1 1 d . . . . .
O007 O 0.35449(13) 1.07980(10) 0.83655(5) 0.0322(2) Uani 1 1 d . . . . .
O008 O 0.43489(13) 0.86191(10) 0.88976(5) 0.0318(2) Uani 1 1 d . . . . .
O009 O 0.11619(13) 1.01649(11) 0.59287(5) 0.0335(2) Uani 1 1 d . . . . .
O00A O 0.62331(12) 0.46119(10) 0.77290(5) 0.0309(2) Uani 1 1 d . . . . .
O00B O 0.38329(13) 0.43039(11) 0.73162(6) 0.0390(3) Uani 1 1 d . . . . .
O00C O 0.15780(14) 0.94381(11) 0.86260(5) 0.0370(3) Uani 1 1 d . . . . .
O00D O 0.08669(17) 0.59281(14) 0.72557(7) 0.0546(4) Uani 1 1 d . . . . .
H00E H 0.1751 0.5501 0.7290 0.082 Uiso 0.742(6) 1 calc R U P A 1
H00F H 0.1626 0.5378 0.7187 0.082 Uiso 0.258(6) 1 calc R U P A 2
C00E C 0.41886(17) 0.84839(14) 0.58013(6) 0.0268(3) Uani 1 1 d . . . . .
C00F C 0.31705(18) 1.12437(14) 0.65983(6) 0.0280(3) Uani 1 1 d . . . . .
C00G C 0.21308(18) 1.20415(14) 0.69056(7) 0.0301(3) Uani 1 1 d . . . . .
C00H C 0.43217(17) 1.02798(13) 0.68438(6) 0.0264(3) Uani 1 1 d . . . . .
C00I C 0.44405(17) 1.00964(14) 0.74537(6) 0.0273(3) Uani 1 1 d . . . . .
C00J C 0.37899(17) 0.74839(14) 0.56089(6) 0.0285(3) Uani 1 1 d . . . . .
C00K C 0.46766(17) 0.76506(14) 0.85571(6) 0.0280(3) Uani 1 1 d . . . . .
C00L C 0.48595(17) 0.54836(14) 0.85238(7) 0.0295(3) Uani 1 1 d . . . . .
C00M C 0.55853(16) 0.71774(14) 0.65995(6) 0.0256(3) Uani 1 1 d . . . . .
C00N C 0.54429(17) 0.95446(14) 0.64471(6) 0.0272(3) Uani 1 1 d . . . . .
H00A H 0.5567 1.0112 0.6081 0.033 Uiso 1 1 calc R U . . .
H00B H 0.6428 0.9287 0.6638 0.033 Uiso 1 1 calc R U . . .
C00O C 0.43836(17) 0.65099(15) 0.88189(6) 0.0297(3) Uani 1 1 d . . . . .
C00P C 0.53702(16) 0.78605(14) 0.80090(6) 0.0264(3) Uani 1 1 d . . . . .
C00Q C 0.50392(16) 0.83841(14) 0.62920(6) 0.0255(3) Uani 1 1 d . . . . .
C00R C 0.55875(16) 0.56799(14) 0.79856(7) 0.0276(3) Uani 1 1 d . . . . .
C00S C 0.51996(17) 0.61787(14) 0.63985(6) 0.0277(3) Uani 1 1 d . . . . .
C00T C 0.58316(16) 0.68338(14) 0.77077(6) 0.0264(3) Uani 1 1 d . . . . .
C00U C 0.66243(16) 0.69190(14) 0.71132(6) 0.0274(3) Uani 1 1 d . . . . .
H00C H 0.7365 0.6123 0.7093 0.033 Uiso 1 1 calc R U . . .
H00D H 0.7188 0.7592 0.7075 0.033 Uiso 1 1 calc R U . . .
C00V C 0.18986(18) 1.17502(14) 0.49711(6) 0.0298(3) Uani 1 1 d . . . . .
C00W C 0.42828(17) 0.62891(14) 0.59288(7) 0.0298(3) Uani 1 1 d . . . . .
C00X C 0.22492(18) 1.18610(14) 0.75104(7) 0.0308(3) Uani 1 1 d . . . . .
C00Y C 0.33952(18) 1.08971(14) 0.77581(6) 0.0291(3) Uani 1 1 d . . . . .
C00Z C 0.66812(18) 0.27022(14) 0.71832(7) 0.0314(3) Uani 1 1 d . . . . .
C010 C 0.56950(17) 0.91427(14) 0.77817(6) 0.0280(3) Uani 1 1 d . . . . .
H01A H 0.5947 0.9496 0.8117 0.034 Uiso 1 1 calc R U . . .
H01B H 0.6597 0.9027 0.7521 0.034 Uiso 1 1 calc R U . . .
C011 C 0.27888(19) 1.03591(16) 0.94764(7) 0.0340(3) Uani 1 1 d . . . . .
C012 C 0.6971(2) 0.22989(16) 0.66416(8) 0.0369(3) Uani 1 1 d . . . . .
H012 H 0.6420 0.2759 0.6313 0.044 Uiso 1 1 calc R U . . .
C013 C 0.11430(19) 1.13745(16) 0.45542(7) 0.0355(3) Uani 1 1 d . . . . .
H013 H 0.1006 1.0541 0.4604 0.043 Uiso 1 1 calc R U . . .
C014 C 0.0960(2) 1.30838(16) 0.65945(8) 0.0379(4) Uani 1 1 d . . . . .
H01C H 0.1066 1.3069 0.6174 0.057 Uiso 1 1 calc R U . . .
H01D H 0.1095 1.3889 0.6676 0.057 Uiso 1 1 calc R U . . .
H01E H -0.0044 1.2972 0.6731 0.057 Uiso 1 1 calc R U . . .
C015 C 0.2923(2) 0.76989(16) 0.50581(7) 0.0378(4) Uani 1 1 d . . . . .
H01F H 0.2984 0.6897 0.4925 0.057 Uiso 1 1 calc R U . . .
H01G H 0.3353 0.8254 0.4756 0.057 Uiso 1 1 calc R U . . .
H01H H 0.1868 0.8086 0.5135 0.057 Uiso 1 1 calc R U . . .
C016 C 0.4606(2) 0.42035(16) 0.87766(8) 0.0387(4) Uani 1 1 d . . . . .
H01I H 0.5335 0.3813 0.9081 0.058 Uiso 1 1 calc R U . . .
H01J H 0.4735 0.3682 0.8468 0.058 Uiso 1 1 calc R U . . .
H01K H 0.3584 0.4284 0.8945 0.058 Uiso 1 1 calc R U . . .
C017 C 0.2120(2) 1.29690(16) 0.48889(8) 0.0414(4) Uani 1 1 d . . . . .
H017 H 0.2653 1.3228 0.5167 0.050 Uiso 1 1 calc R U . . .
C018 C 0.1224(2) 1.26819(16) 0.78890(8) 0.0384(4) Uani 1 1 d . . . . .
H01L H 0.0724 1.2165 0.8184 0.058 Uiso 1 1 calc R U . . .
H01M H 0.0467 1.3290 0.7648 0.058 Uiso 1 1 calc R U . . .
H01N H 0.1814 1.3126 0.8082 0.058 Uiso 1 1 calc R U . . .
C019 C 0.7455(2) 0.19923(16) 0.76652(8) 0.0396(4) Uani 1 1 d . . . . .
H019 H 0.7242 0.2244 0.8038 0.048 Uiso 1 1 calc R U . . .
C01A C 0.3592(2) 0.64062(17) 0.94064(7) 0.0395(4) Uani 1 1 d . . . . .
H01O H 0.4022 0.6843 0.9664 0.059 Uiso 1 1 calc R U . . .
H01P H 0.3719 0.5522 0.9577 0.059 Uiso 1 1 calc R U . . .
H01Q H 0.2518 0.6786 0.9361 0.059 Uiso 1 1 calc R U . . .
C01B C 0.8059(2) 0.12281(16) 0.65831(9) 0.0409(4) Uani 1 1 d . . . . .
H01R H 0.8258 0.0959 0.6213 0.049 Uiso 1 1 calc R U . . .
C01C C 0.3875(2) 0.51437(16) 0.57706(8) 0.0408(4) Uani 1 1 d . . . . .
H01S H 0.2891 0.5384 0.5588 0.061 Uiso 1 1 calc R U . . .
H01T H 0.3832 0.4534 0.6124 0.061 Uiso 1 1 calc R U . . .
H01U H 0.4636 0.4770 0.5497 0.061 Uiso 1 1 calc R U . . .
C01D C 0.8853(2) 0.05534(16) 0.70587(9) 0.0425(4) Uani 1 1 d . . . . .
H01V H 0.9620 -0.0164 0.7013 0.051 Uiso 1 1 calc R U . . .
C01E C 0.0788(2) 1.34268(19) 0.39940(8) 0.0449(4) Uani 1 1 d . . . . .
H01W H 0.0392 1.4006 0.3663 0.054 Uiso 1 1 calc R U . . .
C01F C 0.0590(2) 1.22162(19) 0.40666(8) 0.0422(4) Uani 1 1 d . . . . .
H01X H 0.0076 1.1959 0.3783 0.051 Uiso 1 1 calc R U . . .
C01G C 0.8543(2) 0.09119(17) 0.76033(9) 0.0448(4) Uani 1 1 d . . . . .
H01Y H 0.9068 0.0425 0.7933 0.054 Uiso 1 1 calc R U . . .
C01H C 0.1557(3) 1.38005(18) 0.43996(9) 0.0478(4) Uani 1 1 d . . . . .
H01Z H 0.1702 1.4632 0.4344 0.057 Uiso 1 1 calc R U . . .
C01I C 0.1900(2) 0.77127(19) 0.73405(10) 0.0470(4) Uani 1 1 d . . . . .
H5 H 0.2888 0.7153 0.7414 0.071 Uiso 0.742(6) 1 calc R U P A 1
H H 0.1784 0.8413 0.7559 0.071 Uiso 0.742(6) 1 calc R U P A 1
HA H 0.1814 0.8035 0.6923 0.071 Uiso 0.742(6) 1 calc R U P A 1
HB H 0.2901 0.7355 0.7189 0.071 Uiso 0.258(6) 1 calc R U P A 2
HC H 0.1972 0.8353 0.7575 0.071 Uiso 0.258(6) 1 calc R U P A 2
HD H 0.1232 0.8093 0.7015 0.071 Uiso 0.258(6) 1 calc R U P A 2
C01J C 0.3440(3) 1.1325(2) 0.95527(9) 0.0520(5) Uani 1 1 d . . . . .
H01 H 0.4020 1.1681 0.9246 0.062 Uiso 1 1 calc R U . . .
C01K C 0.1970(3) 0.9833(2) 0.99320(9) 0.0570(6) Uani 1 1 d . . . . .
H1 H 0.1533 0.9159 0.9884 0.068 Uiso 1 1 calc R U . . .
C01L C -0.0556(3) 0.5963(2) 0.84361(9) 0.0579(5) Uani 1 1 d . . . . .
H6 H -0.1520 0.6593 0.8406 0.069 Uiso 0.742(6) 1 calc R U P A 1
HE H -0.0631 0.5290 0.8216 0.069 Uiso 0.742(6) 1 calc R U P A 1
HF H -0.0086 0.5269 0.8221 0.069 Uiso 0.258(6) 1 calc R U P A 2
HG H -0.1654 0.6057 0.8408 0.069 Uiso 0.258(6) 1 calc R U P A 2
C01M C 0.2421(3) 1.1259(2) 1.05297(9) 0.0599(6) Uani 1 1 d . . . . .
H2 H 0.2289 1.1574 1.0889 0.072 Uiso 1 1 calc R U . . .
C01N C 0.3239(3) 1.1774(2) 1.00835(10) 0.0648(7) Uani 1 1 d . . . . .
H3 H 0.3676 1.2446 1.0136 0.078 Uiso 1 1 calc R U . . .
C01O C -0.0241(3) 0.5435(3) 0.90602(10) 0.0632(6) Uani 1 1 d . . . . .
H7 H -0.0212 0.6130 0.9273 0.076 Uiso 1 1 calc R U . . .
HH H 0.0769 0.4869 0.9081 0.076 Uiso 1 1 calc R U . . .
C01P C 0.1788(3) 1.0287(3) 1.04587(10) 0.0691(7) Uani 1 1 d . . . . .
H4 H 0.1226 0.9925 1.0770 0.083 Uiso 1 1 calc R U . . .
C01Q C 0.0714(3) 0.7017(3) 0.75302(14) 0.0354(6) Uani 0.742(6) 1 d . . P A 1
H8 H -0.0288 0.7583 0.7435 0.042 Uiso 0.742(6) 1 calc R U P A 1
C01R C -0.1305(3) 0.3487(3) 0.91705(13) 0.0771(8) Uani 1 1 d . . . . .
H9 H -0.1492 0.3627 0.8752 0.116 Uiso 1 1 calc R U . . .
HI H -0.2075 0.3092 0.9384 0.116 Uiso 1 1 calc R U . . .
HJ H -0.0311 0.2939 0.9246 0.116 Uiso 1 1 calc R U . . .
C01S C 0.0766(3) 0.6586(2) 0.81799(11) 0.0399(7) Uani 0.742(6) 1 d . . P A 1
H10 H 0.0749 0.7314 0.8376 0.048 Uiso 0.742(6) 1 calc R U P A 1
HK H 0.1729 0.5978 0.8271 0.048 Uiso 0.742(6) 1 calc R U P A 1
C01T C -0.1363(3) 0.4720(3) 0.93682(11) 0.0741(7) Uani 1 1 d . . . . .
H11 H -0.1183 0.4566 0.9792 0.089 Uiso 1 1 calc R U . . .
HL H -0.2388 0.5249 0.9307 0.089 Uiso 1 1 calc R U . . .
C1 C -0.0235(9) 0.7094(8) 0.8062(4) 0.046(2) Uani 0.258(6) 1 d . . P A 2
H1A H -0.0105 0.7725 0.8298 0.056 Uiso 0.258(6) 1 calc R U P A 2
H1B H -0.1043 0.7477 0.7781 0.056 Uiso 0.258(6) 1 calc R U P A 2
C2 C 0.1200(10) 0.6572(8) 0.7760(4) 0.0392(19) Uani 0.258(6) 1 d . . P A 2
H2A H 0.1954 0.6009 0.8034 0.047 Uiso 0.258(6) 1 calc R U P A 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 C00V 104.55(6) . . ?
O005 P001 O004 104.42(6) . . ?
O005 P001 C00V 101.61(7) . . ?
O009 P001 O004 113.23(6) . . ?
O009 P001 O005 115.56(6) . . ?
O009 P001 C00V 115.96(7) . . ?
O007 P002 O008 103.64(6) . . ?
O007 P002 C011 102.42(7) . . ?
O008 P002 C011 102.44(7) . . ?
O00C P002 O007 115.83(7) . . ?
O00C P002 O008 114.24(7) . . ?
O00C P002 C011 116.42(8) . . ?
O006 P003 O00A 105.77(6) . . ?
O006 P003 C00Z 99.62(7) . . ?
O00A P003 C00Z 100.33(7) . . ?
O00B P003 O006 114.06(7) . . ?
O00B P003 O00A 113.96(7) . . ?
O00B P003 C00Z 120.91(7) . . ?
C00E O004 P001 120.79(9) . . ?
C00F O005 P001 121.46(9) . . ?
C00S O006 P003 125.65(10) . . ?
C00Y O007 P002 120.66(9) . . ?
C00K O008 P002 123.76(10) . . ?
C00R O00A P003 123.31(10) . . ?
C01Q O00D H00E 109.5 . . ?
C2 O00D H00F 109.5 . . ?
C00J C00E O004 116.35(13) . . ?
C00J C00E C00Q 124.74(14) . . ?
C00Q C00E O004 118.78(13) . . ?
C00G C00F O005 116.28(13) . . ?
C00H C00F O005 118.08(13) . . ?
C00H C00F C00G 125.47(14) . . ?
C00F C00G C00X 117.39(14) . . ?
C00F C00G C014 121.16(14) . . ?
C00X C00G C014 121.42(14) . . ?
C00F C00H C00I 117.17(13) . . ?
C00F C00H C00N 119.42(13) . . ?
C00I C00H C00N 123.27(14) . . ?
C00H C00I C010 123.41(13) . . ?
C00Y C00I C00H 117.02(14) . . ?
C00Y C00I C010 119.44(13) . . ?
C00E C00J C00W 117.68(14) . . ?
C00E C00J C015 119.96(14) . . ?
C00W C00J C015 122.30(14) . . ?
C00O C00K O008 116.19(13) . . ?
C00O C00K C00P 124.68(14) . . ?
C00P C00K O008 118.93(13) . . ?
C00O C00L C016 121.81(14) . . ?
C00R C00L C00O 117.52(14) . . ?
C00R C00L C016 120.68(14) . . ?
C00Q C00M C00U 123.19(13) . . ?
C00S C00M C00Q 117.31(13) . . ?
C00S C00M C00U 119.43(13) . . ?
C00H C00N H00A 108.3 . . ?
C00H C00N H00B 108.3 . . ?
H00A C00N H00B 107.4 . . ?
C00Q C00N C00H 116.11(12) . . ?
C00Q C00N H00A 108.3 . . ?
C00Q C00N H00B 108.3 . . ?
C00K C00O C00L 117.99(14) . . ?
C00K C00O C01A 119.83(14) . . ?
C00L C00O C01A 122.17(14) . . ?
C00K C00P C00T 117.42(14) . . ?
C00K C00P C010 119.60(13) . . ?
C00T C00P C010 122.83(13) . . ?
C00E C00Q C00M 117.52(13) . . ?
C00E C00Q C00N 119.76(13) . . ?
C00M C00Q C00N 122.54(13) . . ?
C00L C00R O00A 116.84(13) . . ?
C00L C00R C00T 124.92(14) . . ?
C00T C00R O00A 118.01(13) . . ?
C00M C00S O006 118.20(13) . . ?
C00W C00S O006 116.36(13) . . ?
C00W C00S C00M 124.96(14) . . ?
C00P C00T C00U 123.16(13) . . ?
C00R C00T C00P 117.38(13) . . ?
C00R C00T C00U 119.41(13) . . ?
C00M C00U H00C 108.6 . . ?
C00M C00U H00D 108.6 . . ?
C00T C00U C00M 114.63(12) . . ?
C00T C00U H00C 108.6 . . ?
C00T C00U H00D 108.6 . . ?
H00C C00U H00D 107.6 . . ?
C013 C00V P001 118.00(12) . . ?
C013 C00V C017 119.57(15) . . ?
C017 C00V P001 122.11(13) . . ?
C00J C00W C01C 122.14(14) . . ?
C00S C00W C00J 117.62(14) . . ?
C00S C00W C01C 120.23(14) . . ?
C00G C00X C018 122.51(15) . . ?
C00Y C00X C00G 117.38(14) . . ?
C00Y C00X C018 120.09(14) . . ?
C00I C00Y O007 118.55(14) . . ?
C00X C00Y O007 115.74(13) . . ?
C00X C00Y C00I 125.57(14) . . ?
C012 C00Z P003 119.16(13) . . ?
C019 C00Z P003 121.32(13) . . ?
C019 C00Z C012 119.26(15) . . ?
C00I C010 C00P 116.26(12) . . ?
C00I C010 H01A 108.2 . . ?
C00I C010 H01B 108.2 . . ?
C00P C010 H01A 108.2 . . ?
C00P C010 H01B 108.2 . . ?
H01A C010 H01B 107.4 . . ?
C01J C011 P002 122.54(14) . . ?
C01J C011 C01K 119.60(17) . . ?
C01K C011 P002 117.85(14) . . ?
C00Z C012 H012 119.9 . . ?
C01B C012 C00Z 120.14(17) . . ?
C01B C012 H012 119.9 . . ?
C00V C013 H013 120.0 . . ?
C01F C013 C00V 120.07(16) . . ?
C01F C013 H013 120.0 . . ?
C00G C014 H01C 109.5 . . ?
C00G C014 H01D 109.5 . . ?
C00G C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
C00J C015 H01F 109.5 . . ?
C00J C015 H01G 109.5 . . ?
C00J C015 H01H 109.5 . . ?
H01F C015 H01G 109.5 . . ?
H01F C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
C00L C016 H01I 109.5 . . ?
C00L C016 H01J 109.5 . . ?
C00L C016 H01K 109.5 . . ?
H01I C016 H01J 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00V C017 H017 120.2 . . ?
C01H C017 C00V 119.65(17) . . ?
C01H C017 H017 120.2 . . ?
C00X C018 H01L 109.5 . . ?
C00X C018 H01M 109.5 . . ?
C00X C018 H01N 109.5 . . ?
H01L C018 H01M 109.5 . . ?
H01L C018 H01N 109.5 . . ?
H01M C018 H01N 109.5 . . ?
C00Z C019 H019 119.9 . . ?
C00Z C019 C01G 120.22(17) . . ?
C01G C019 H019 119.9 . . ?
C00O C01A H01O 109.5 . . ?
C00O C01A H01P 109.5 . . ?
C00O C01A H01Q 109.5 . . ?
H01O C01A H01P 109.5 . . ?
H01O C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
C012 C01B H01R 119.9 . . ?
C01D C01B C012 120.17(17) . . ?
C01D C01B H01R 119.9 . . ?
C00W C01C H01S 109.5 . . ?
C00W C01C H01T 109.5 . . ?
C00W C01C H01U 109.5 . . ?
H01S C01C H01T 109.5 . . ?
H01S C01C H01U 109.5 . . ?
H01T C01C H01U 109.5 . . ?
C01B C01D H01V 119.7 . . ?
C01B C01D C01G 120.53(16) . . ?
C01G C01D H01V 119.7 . . ?
C01F C01E H01W 119.9 . . ?
C01F C01E C01H 120.28(17) . . ?
C01H C01E H01W 119.9 . . ?
C013 C01F H01X 120.0 . . ?
C01E C01F C013 120.03(17) . . ?
C01E C01F H01X 120.0 . . ?
C019 C01G H01Y 120.2 . . ?
C01D C01G C019 119.61(18) . . ?
C01D C01G H01Y 120.2 . . ?
C017 C01H H01Z 119.8 . . ?
C01E C01H C017 120.39(18) . . ?
C01E C01H H01Z 119.8 . . ?
H5 C01I H 109.5 . . ?
H5 C01I HA 109.5 . . ?
H C01I HA 109.5 . . ?
HB C01I HC 109.5 . . ?
HB C01I HD 109.5 . . ?
HC C01I HD 109.5 . . ?
C01Q C01I H5 109.5 . . ?
C01Q C01I H 109.5 . . ?
C01Q C01I HA 109.5 . . ?
C2 C01I HB 109.5 . . ?
C2 C01I HC 109.5 . . ?
C2 C01I HD 109.5 . . ?
C011 C01J H01 120.3 . . ?
C011 C01J C01N 119.5(2) . . ?
C01N C01J H01 120.3 . . ?
C011 C01K H1 119.9 . . ?
C011 C01K C01P 120.2(2) . . ?
C01P C01K H1 119.9 . . ?
H6 C01L HE 108.4 . . ?
HF C01L HG 105.6 . . ?
C01O C01L H6 110.1 . . ?
C01O C01L HE 110.1 . . ?
C01O C01L HF 104.3 . . ?
C01O C01L HG 104.3 . . ?
C01O C01L C01S 107.9(2) . . ?
C01S C01L H6 110.1 . . ?
C01S C01L HE 110.1 . . ?
C1 C01L HF 104.3 . . ?
C1 C01L HG 104.3 . . ?
C1 C01L C01O 131.8(3) . . ?
C01N C01M H2 120.0 . . ?
C01N C01M C01P 120.05(19) . . ?
C01P C01M H2 120.0 . . ?
C01J C01N H3 119.7 . . ?
C01M C01N C01J 120.7(2) . . ?
C01M C01N H3 119.7 . . ?
C01L C01O H7 108.5 . . ?
C01L C01O HH 108.5 . . ?
C01L C01O C01T 115.0(2) . . ?
H7 C01O HH 107.5 . . ?
C01T C01O H7 108.5 . . ?
C01T C01O HH 108.5 . . ?
C01K C01P H4 120.0 . . ?
C01M C01P C01K 120.0(2) . . ?
C01M C01P H4 120.0 . . ?
O00D C01Q C01I 112.69(19) . . ?
O00D C01Q H8 108.8 . . ?
O00D C01Q C01S 107.4(2) . . ?
C01I C01Q H8 108.8 . . ?
C01I C01Q C01S 110.2(2) . . ?
C01S C01Q H8 108.8 . . ?
H9 C01R HI 109.5 . . ?
H9 C01R HJ 109.5 . . ?
HI C01R HJ 109.5 . . ?
C01T C01R H9 109.5 . . ?
C01T C01R HI 109.5 . . ?
C01T C01R HJ 109.5 . . ?
C01L C01S H10 108.7 . . ?
C01L C01S HK 108.7 . . ?
C01Q C01S C01L 114.2(2) . . ?
C01Q C01S H10 108.7 . . ?
C01Q C01S HK 108.7 . . ?
H10 C01S HK 107.6 . . ?
C01O C01T H11 108.6 . . ?
C01O C01T HL 108.6 . . ?
C01R C01T C01O 114.5(2) . . ?
C01R C01T H11 108.6 . . ?
C01R C01T HL 108.6 . . ?
H11 C01T HL 107.6 . . ?
C01L C1 H1A 111.4 . . ?
C01L C1 H1B 111.4 . . ?
C01L C1 C2 101.9(6) . . ?
H1A C1 H1B 109.2 . . ?
C2 C1 H1A 111.4 . . ?
C2 C1 H1B 111.4 . . ?
O00D C2 C01I 96.7(5) . . ?
O00D C2 H2A 112.6 . . ?
C01I C2 H2A 112.6 . . ?
C1 C2 O00D 109.7(6) . . ?
C1 C2 C01I 111.4(7) . . ?
C1 C2 H2A 112.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 O004 1.5946(11) . ?
P001 O005 1.5897(11) . ?
P001 O009 1.4625(11) . ?
P001 C00V 1.7782(16) . ?
P002 O007 1.5857(12) . ?
P002 O008 1.5941(12) . ?
P002 O00C 1.4635(12) . ?
P002 C011 1.7836(16) . ?
P003 O006 1.5854(12) . ?
P003 O00A 1.5883(12) . ?
P003 O00B 1.4661(12) . ?
P003 C00Z 1.7815(16) . ?
O004 C00E 1.4099(18) . ?
O005 C00F 1.4108(17) . ?
O006 C00S 1.4082(18) . ?
O007 C00Y 1.4122(18) . ?
O008 C00K 1.4073(18) . ?
O00A C00R 1.4084(18) . ?
O00D H00E 0.8400 . ?
O00D H00F 0.8400 . ?
O00D C01Q 1.434(3) . ?
O00D C2 1.550(8) . ?
C00E C00J 1.392(2) . ?
C00E C00Q 1.397(2) . ?
C00F C00G 1.393(2) . ?
C00F C00H 1.393(2) . ?
C00G C00X 1.396(2) . ?
C00G C014 1.505(2) . ?
C00H C00I 1.408(2) . ?
C00H C00N 1.522(2) . ?
C00I C00Y 1.393(2) . ?
C00I C010 1.519(2) . ?
C00J C00W 1.401(2) . ?
C00J C015 1.506(2) . ?
C00K C00O 1.389(2) . ?
C00K C00P 1.397(2) . ?
C00L C00O 1.399(2) . ?
C00L C00R 1.389(2) . ?
C00L C016 1.510(2) . ?
C00M C00Q 1.408(2) . ?
C00M C00S 1.394(2) . ?
C00M C00U 1.522(2) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C00Q 1.5218(19) . ?
C00O C01A 1.506(2) . ?
C00P C00T 1.406(2) . ?
C00P C010 1.524(2) . ?
C00R C00T 1.396(2) . ?
C00S C00W 1.391(2) . ?
C00T C00U 1.520(2) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00V C013 1.393(2) . ?
C00V C017 1.395(2) . ?
C00W C01C 1.511(2) . ?
C00X C00Y 1.392(2) . ?
C00X C018 1.503(2) . ?
C00Z C012 1.396(2) . ?
C00Z C019 1.391(2) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 C01J 1.379(3) . ?
C011 C01K 1.386(3) . ?
C012 H012 0.9500 . ?
C012 C01B 1.386(2) . ?
C013 H013 0.9500 . ?
C013 C01F 1.387(2) . ?
C014 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C017 H017 0.9500 . ?
C017 C01H 1.387(3) . ?
C018 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01G 1.395(3) . ?
C01A H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01B H01R 0.9500 . ?
C01B C01D 1.376(3) . ?
C01C H01S 0.9800 . ?
C01C H01T 0.9800 . ?
C01C H01U 0.9800 . ?
C01D H01V 0.9500 . ?
C01D C01G 1.384(3) . ?
C01E H01W 0.9500 . ?
C01E C01F 1.379(3) . ?
C01E C01H 1.379(3) . ?
C01F H01X 0.9500 . ?
C01G H01Y 0.9500 . ?
C01H H01Z 0.9500 . ?
C01I H5 0.9800 . ?
C01I H 0.9800 . ?
C01I HA 0.9800 . ?
C01I HB 0.9800 . ?
C01I HC 0.9800 . ?
C01I HD 0.9800 . ?
C01I C01Q 1.475(3) . ?
C01I C2 1.688(9) . ?
C01J H01 0.9500 . ?
C01J C01N 1.394(3) . ?
C01K H1 0.9500 . ?
C01K C01P 1.388(3) . ?
C01L H6 0.9900 . ?
C01L HE 0.9900 . ?
C01L HF 0.9900 . ?
C01L HG 0.9900 . ?
C01L C01O 1.494(3) . ?
C01L C01S 1.564(3) . ?
C01L C1 1.483(9) . ?
C01M H2 0.9500 . ?
C01M C01N 1.366(4) . ?
C01M C01P 1.372(4) . ?
C01N H3 0.9500 . ?
C01O H7 0.9900 . ?
C01O HH 0.9900 . ?
C01O C01T 1.512(4) . ?
C01P H4 0.9500 . ?
C01Q H8 1.0000 . ?
C01Q C01S 1.509(4) . ?
C01R H9 0.9800 . ?
C01R HI 0.9800 . ?
C01R HJ 0.9800 . ?
C01R C01T 1.504(4) . ?
C01S H10 0.9900 . ?
C01S HK 0.9900 . ?
C01T H11 0.9900 . ?
C01T HL 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.491(12) . ?
C2 H2A 1.0000 . ?
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 C00E C00J 103.80(13) . . . . ?
P001 O004 C00E C00Q -80.15(15) . . . . ?
P001 O005 C00F C00G -103.75(14) . . . . ?
P001 O005 C00F C00H 80.70(16) . . . . ?
P001 C00V C013 C01F 172.50(14) . . . . ?
P001 C00V C017 C01H -172.08(15) . . . . ?
P002 O007 C00Y C00I -81.91(16) . . . . ?
P002 O007 C00Y C00X 102.18(14) . . . . ?
P002 O008 C00K C00O -105.08(14) . . . . ?
P002 O008 C00K C00P 79.89(16) . . . . ?
P002 C011 C01J C01N 177.66(19) . . . . ?
P002 C011 C01K C01P -178.0(2) . . . . ?
P003 O006 C00S C00M 83.50(16) . . . . ?
P003 O006 C00S C00W -104.06(14) . . . . ?
P003 O00A C00R C00L 100.32(14) . . . . ?
P003 O00A C00R C00T -84.91(16) . . . . ?
P003 C00Z C012 C01B 171.83(13) . . . . ?
P003 C00Z C019 C01G -172.06(14) . . . . ?
O004 P001 O005 C00F -94.07(12) . . . . ?
O004 P001 C00V C013 75.18(14) . . . . ?
O004 P001 C00V C017 -111.26(15) . . . . ?
O004 C00E C00J C00W 175.47(13) . . . . ?
O004 C00E C00J C015 -1.6(2) . . . . ?
O004 C00E C00Q C00M -172.86(12) . . . . ?
O004 C00E C00Q C00N 2.4(2) . . . . ?
O005 P001 O004 C00E 92.32(11) . . . . ?
O005 P001 C00V C013 -176.40(13) . . . . ?
O005 P001 C00V C017 -2.84(16) . . . . ?
O005 C00F C00G C00X -175.25(13) . . . . ?
O005 C00F C00G C014 2.7(2) . . . . ?
O005 C00F C00H C00I 175.24(12) . . . . ?
O005 C00F C00H C00N -0.51(19) . . . . ?
O006 P003 O00A C00R 84.96(12) . . . . ?
O006 P003 C00Z C012 -37.16(14) . . . . ?
O006 P003 C00Z C019 136.99(14) . . . . ?
O006 C00S C00W C00J -167.37(13) . . . . ?
O006 C00S C00W C01C 11.4(2) . . . . ?
O007 P002 O008 C00K -91.36(12) . . . . ?
O007 P002 C011 C01J -13.08(19) . . . . ?
O007 P002 C011 C01K 165.89(17) . . . . ?
O008 P002 O007 C00Y 93.01(12) . . . . ?
O008 P002 C011 C01J 94.14(18) . . . . ?
O008 P002 C011 C01K -86.90(18) . . . . ?
O008 C00K C00O C00L -172.43(13) . . . . ?
O008 C00K C00O C01A 6.9(2) . . . . ?
O008 C00K C00P C00T 173.15(13) . . . . ?
O008 C00K C00P C010 -2.6(2) . . . . ?
O009 P001 O004 C00E -34.20(13) . . . . ?
O009 P001 O005 C00F 30.99(14) . . . . ?
O009 P001 C00V C013 -50.25(15) . . . . ?
O009 P001 C00V C017 123.31(15) . . . . ?
O00A P003 O006 C00S -84.22(12) . . . . ?
O00A P003 C00Z C012 -145.29(13) . . . . ?
O00A P003 C00Z C019 28.87(15) . . . . ?
O00A C00R C00T C00P -171.02(12) . . . . ?
O00A C00R C00T C00U 6.7(2) . . . . ?
O00B P003 O006 C00S 41.81(14) . . . . ?
O00B P003 O00A C00R -41.14(14) . . . . ?
O00B P003 C00Z C012 88.52(15) . . . . ?
O00B P003 C00Z C019 -97.32(15) . . . . ?
O00C P002 O007 C00Y -32.92(14) . . . . ?
O00C P002 O008 C00K 35.58(14) . . . . ?
O00C P002 C011 C01J -140.48(17) . . . . ?
O00C P002 C011 C01K 38.48(19) . . . . ?
O00D C01Q C01S C01L -63.2(3) . . . . ?
C00E C00J C00W C00S -3.2(2) . . . . ?
C00E C00J C00W C01C 178.02(15) . . . . ?
C00F C00G C00X C00Y -0.1(2) . . . . ?
C00F C00G C00X C018 178.21(14) . . . . ?
C00F C00H C00I C00Y -0.1(2) . . . . ?
C00F C00H C00I C010 -175.83(13) . . . . ?
C00F C00H C00N C00Q -90.52(17) . . . . ?
C00G C00F C00H C00I 0.1(2) . . . . ?
C00G C00F C00H C00N -175.61(13) . . . . ?
C00G C00X C00Y O007 175.78(13) . . . . ?
C00G C00X C00Y C00I 0.2(2) . . . . ?
C00H C00F C00G C00X -0.1(2) . . . . ?
C00H C00F C00G C014 177.92(15) . . . . ?
C00H C00I C00Y O007 -175.59(12) . . . . ?
C00H C00I C00Y C00X -0.1(2) . . . . ?
C00H C00I C010 C00P -93.23(17) . . . . ?
C00H C00N C00Q C00E 89.38(17) . . . . ?
C00H C00N C00Q C00M -95.58(17) . . . . ?
C00I C00H C00N C00Q 94.00(17) . . . . ?
C00J C00E C00Q C00M 2.8(2) . . . . ?
C00J C00E C00Q C00N 178.11(13) . . . . ?
C00K C00P C00T C00R -1.3(2) . . . . ?
C00K C00P C00T C00U -178.89(13) . . . . ?
C00K C00P C010 C00I -87.62(17) . . . . ?
C00L C00R C00T C00P 3.3(2) . . . . ?
C00L C00R C00T C00U -179.01(14) . . . . ?
C00M C00S C00W C00J 4.5(2) . . . . ?
C00M C00S C00W C01C -176.71(15) . . . . ?
C00N C00H C00I C00Y 175.53(13) . . . . ?
C00N C00H C00I C010 -0.3(2) . . . . ?
C00O C00K C00P C00T -1.4(2) . . . . ?
C00O C00K C00P C010 -177.15(14) . . . . ?
C00O C00L C00R O00A 171.92(13) . . . . ?
C00O C00L C00R C00T -2.4(2) . . . . ?
C00P C00K C00O C00L 2.3(2) . . . . ?
C00P C00K C00O C01A -178.43(15) . . . . ?
C00P C00T C00U C00M -93.46(17) . . . . ?
C00Q C00E C00J C00W -0.3(2) . . . . ?
C00Q C00E C00J C015 -177.41(14) . . . . ?
C00Q C00M C00S O006 169.76(12) . . . . ?
C00Q C00M C00S C00W -2.0(2) . . . . ?
C00Q C00M C00U C00T 96.04(17) . . . . ?
C00R C00L C00O C00K -0.4(2) . . . . ?
C00R C00L C00O C01A -179.63(15) . . . . ?
C00R C00T C00U C00M 88.97(17) . . . . ?
C00S C00M C00Q C00E -1.7(2) . . . . ?
C00S C00M C00Q C00N -176.81(13) . . . . ?
C00S C00M C00U C00T -87.20(17) . . . . ?
C00T C00P C010 C00I 96.89(17) . . . . ?
C00U C00M C00Q C00E 175.17(13) . . . . ?
C00U C00M C00Q C00N 0.0(2) . . . . ?
C00U C00M C00S O006 -7.2(2) . . . . ?
C00U C00M C00S C00W -178.93(14) . . . . ?
C00V P001 O004 C00E -161.33(11) . . . . ?
C00V P001 O005 C00F 157.40(12) . . . . ?
C00V C013 C01F C01E 0.0(3) . . . . ?
C00V C017 C01H C01E -0.3(3) . . . . ?
C00Y C00I C010 C00P 91.09(16) . . . . ?
C00Z P003 O006 C00S 172.08(12) . . . . ?
C00Z P003 O00A C00R -171.87(12) . . . . ?
C00Z C012 C01B C01D 0.4(3) . . . . ?
C00Z C019 C01G C01D 0.3(3) . . . . ?
C010 C00I C00Y O007 0.4(2) . . . . ?
C010 C00I C00Y C00X 175.84(14) . . . . ?
C010 C00P C00T C00R 174.30(13) . . . . ?
C010 C00P C00T C00U -3.3(2) . . . . ?
C011 P002 O007 C00Y -160.70(12) . . . . ?
C011 P002 O008 C00K 162.37(12) . . . . ?
C011 C01J C01N C01M 0.7(4) . . . . ?
C011 C01K C01P C01M -0.1(4) . . . . ?
C012 C00Z C019 C01G 2.1(3) . . . . ?
C012 C01B C01D C01G 2.0(3) . . . . ?
C013 C00V C017 C01H 1.4(3) . . . . ?
C014 C00G C00X C00Y -178.08(14) . . . . ?
C014 C00G C00X C018 0.2(2) . . . . ?
C015 C00J C00W C00S 173.82(15) . . . . ?
C015 C00J C00W C01C -5.0(2) . . . . ?
C016 C00L C00O C00K 179.34(15) . . . . ?
C016 C00L C00O C01A 0.1(2) . . . . ?
C016 C00L C00R O00A -7.8(2) . . . . ?
C016 C00L C00R C00T 177.87(15) . . . . ?
C017 C00V C013 C01F -1.2(3) . . . . ?
C018 C00X C00Y O007 -2.6(2) . . . . ?
C018 C00X C00Y C00I -178.16(15) . . . . ?
C019 C00Z C012 C01B -2.5(3) . . . . ?
C01B C01D C01G C019 -2.4(3) . . . . ?
C01F C01E C01H C017 -1.0(3) . . . . ?
C01H C01E C01F C013 1.1(3) . . . . ?
C01I C01Q C01S C01L 173.7(2) . . . . ?
C01J C011 C01K C01P 1.0(4) . . . . ?
C01K C011 C01J C01N -1.3(3) . . . . ?
C01L C01O C01T C01R 70.2(3) . . . . ?
C01L C1 C2 O00D 78.9(7) . . . . ?
C01L C1 C2 C01I -175.2(5) . . . . ?
C01N C01M C01P C01K -0.5(4) . . . . ?
C01O C01L C01S C01Q 172.4(2) . . . . ?
C01O C01L C1 C2 96.1(6) . . . . ?
C01P C01M C01N C01J 0.1(4) . . . . ?
C01S C01L C01O C01T -176.3(2) . . . . ?
C1 C01L C01O C01T 149.6(5) . . . . ?
