#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569956.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_1569956
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, 3(C9 H8 O)'
_chemical_formula_sum            'C72 H63 O12 P3'
_chemical_formula_weight         1213.13
_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     iterative
_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                109.5930(10)
_cell_angle_beta                 96.780(2)
_cell_angle_gamma                97.970(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3026(2)
_cell_length_b                   23.6769(6)
_cell_length_c                   31.7445(8)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.253
_cell_measurement_theta_min      2.914
_cell_volume                     6421.2(3)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            175680
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.434
_diffrn_reflns_theta_min         2.017
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1531 before and 0.0868 after correction.
The Ratio of minimum to maximum transmission is 0.7602.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         23527
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1103P)²+4.6831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18795
_reflns_number_total             23527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           cu_20220511lwx_jjm_32_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_database_code               1569956
_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.
;
_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. Restrained distances
 H5A-H2A
 2.2 with sigma of 0.02
 C4-C5
 2.428 with sigma of 0.04
3. Rigid bond restraints
 O03C, C043
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03Y, C03G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C02Q, C036
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03T, C04B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C03O, C04K
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C04B, C03T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03G, C03Y
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O6 \\sim C1 \\sim C4 \\sim C5 \\sim C2 \\sim C9 \\sim C7 \\sim C8 \\sim C11
\\sim C14: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
5.a Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C01C(H01C,H01D), C01D(H01G,H01H), C01F(H01E,H01F), C01N(H01I,
 H01J), C01V(H01K,H01L)
5.b Aromatic/amide H refined with riding coordinates:
 C01X(H01X), C025(H025), C02C(H02M), C02E(H02N), C02F(H02O), C02G(H02P),
 C02H(H2), C02K(H4), C02L(H02Q), C02M(H02R), C02N(H5), C02O(H02S), C02P(H9),
 C02Q(H12), C02R(H6), C02S(H13), C02T(H10), C02U(H7), C02V(H02V), C02X(H11),
 C02Y(H8), C02Z(H02Z), C030(H030), C031(H031), C033(H033), C035(H035),
 C037(H037), C038(H038), C039(H039), C03A(H03O), C03D(H03Q), C03E(H03G),
 C03F(H03Y), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L),
 C03M(H03M), C03N(H03N), C03P(H03P), C03R(H03R), C03S(H03S), C03T(H03T),
 C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03), C03Z(H03Z),
 C040(H040), C041(H041), C042(H042), C043(H043), C044(H044), C045(H045),
 C046(H046), C047(H047), C049(H049), C04A(H04A), C04B(H04B), C04D(H04D),
 C04E(H04E), C04F(H04F), C04G(H04G), C04H(H04H), C04I(H04I), C04J(H04J),
 C04K(H04K), C04O(H04O), C1(H1A), C9(H9A), C11(H11A), C14(H14), C8(H8A),
 C2(H2A), C5(H5A), C7(H7A)
5.c Fitted hexagon refined as free rotating group:
 C4(C9,C11,C14,C8,C2)
5.d Idealised Me refined as rotating group:
 C01Y(H01M,H01N,H01O), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C023(H02G,
 H02H,H02I), C024(H02T,H02U,H02W), C026(H02J,H02K,H02L), C029(H02X,H02Y,H),
 C02A(H02,HA,HB), C02B(H1,HC,HD), C02J(H3,HE,HF), C032(H03A,H03B,H03C),
 C034(H03D,H03E,H03F)
;
_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 0.91624(7) 0.76082(3) 0.55310(2) 0.02875(15) Uani 1 1 d . . . . .
P002 P 1.03385(7) 1.10534(3) 0.64501(2) 0.02961(15) Uani 1 1 d . . . . .
P003 P 0.96835(7) 0.38766(3) 0.85482(2) 0.03110(15) Uani 1 1 d . . . . .
P004 P 0.95697(7) 0.54644(3) 0.69134(2) 0.03096(15) Uani 1 1 d . . . . .
P005 P 1.06717(8) 0.73321(3) 0.94276(2) 0.03510(16) Uani 1 1 d . . . . .
P006 P 1.00324(8) 0.94338(3) 0.80020(2) 0.03477(16) Uani 1 1 d . . . . .
O007 O 0.83849(18) 0.48989(7) 0.68927(5) 0.0316(4) Uani 1 1 d . . . . .
O008 O 1.01809(19) 0.80964(7) 0.54000(5) 0.0313(4) Uani 1 1 d . . . . .
O009 O 1.09740(18) 1.05936(7) 0.60571(5) 0.0304(4) Uani 1 1 d . . . . .
O00A O 0.89368(18) 0.60429(7) 0.71888(5) 0.0313(4) Uani 1 1 d . . . . .
O00B O 1.0670(2) 0.88471(8) 0.77520(5) 0.0343(4) Uani 1 1 d . . . . .
O00C O 0.9694(2) 0.68376(7) 0.95652(6) 0.0360(4) Uani 1 1 d . . . . .
O00D O 0.90625(19) 0.43444(7) 0.89409(5) 0.0327(4) Uani 1 1 d . . . . .
O00E O 1.1337(2) 0.99853(8) 0.80754(5) 0.0383(4) Uani 1 1 d . . . . .
O00F O 0.84601(19) 0.37066(7) 0.81109(5) 0.0327(4) Uani 1 1 d . . . . .
O00G O 1.01872(19) 0.75279(7) 0.59372(5) 0.0304(4) Uani 1 1 d . . . . .
O00H O 1.15766(19) 1.12216(7) 0.68853(6) 0.0340(4) Uani 1 1 d . . . . .
O00I O 0.9651(2) 0.73782(8) 0.90080(6) 0.0370(4) Uani 1 1 d . . . . .
O00J O 0.77387(19) 0.77567(8) 0.56310(6) 0.0375(4) Uani 1 1 d . . . . .
O00K O 0.8861(2) 1.08147(8) 0.65016(7) 0.0434(4) Uani 1 1 d . . . . .
O00L O 1.1085(2) 0.54675(9) 0.70954(7) 0.0449(5) Uani 1 1 d . . . . .
O00M O 1.1177(2) 0.41001(9) 0.84996(6) 0.0440(4) Uani 1 1 d . . . . .
O00N O 1.2131(2) 0.72132(9) 0.93497(6) 0.0461(5) Uani 1 1 d . . . . .
O00O O 0.8619(2) 0.94704(10) 0.77661(7) 0.0499(5) Uani 1 1 d . . . . .
C00P C 1.0632(3) 0.99543(10) 0.59354(8) 0.0271(5) Uani 1 1 d . . . . .
C00Q C 0.8520(3) 0.46351(11) 0.72306(8) 0.0287(5) Uani 1 1 d . . . . .
C00R C 1.1235(2) 0.90458(10) 0.60186(7) 0.0253(5) Uani 1 1 d . . . . .
C00S C 1.1299(2) 0.88118(10) 0.70285(7) 0.0266(5) Uani 1 1 d . . . . .
C00T C 1.1173(2) 0.84727(10) 0.65640(7) 0.0261(5) Uani 1 1 d . . . . .
C00U C 0.9368(3) 0.49832(11) 0.90533(8) 0.0300(5) Uani 1 1 d . . . . .
C00V C 1.0254(3) 0.87322(10) 0.56092(7) 0.0271(5) Uani 1 1 d . . . . .
C00W C 1.1914(3) 1.03151(10) 0.70464(8) 0.0288(5) Uani 1 1 d . . . . .
C00X C 1.0426(3) 0.85641(11) 0.72750(7) 0.0294(5) Uani 1 1 d . . . . .
C00Y C 0.9671(3) 0.62051(11) 0.93647(8) 0.0310(5) Uani 1 1 d . . . . .
C00Z C 0.8462(2) 0.60782(10) 0.79270(8) 0.0272(5) Uani 1 1 d . . . . .
C010 C 1.1441(2) 0.96848(10) 0.61872(7) 0.0255(5) Uani 1 1 d . . . . .
C011 C 1.0206(3) 0.79104(10) 0.63910(7) 0.0276(5) Uani 1 1 d . . . . .
C012 C 1.2045(3) 0.86845(10) 0.62503(8) 0.0275(5) Uani 1 1 d . . . . .
H01A H 1.3000 0.8942 0.6429 0.033 Uiso 1 1 calc R U . . .
H01B H 1.2257 0.8323 0.6015 0.033 Uiso 1 1 calc R U . . .
C013 C 0.8693(3) 0.58769(11) 0.89591(8) 0.0279(5) Uani 1 1 d . . . . .
C014 C 0.9272(3) 0.63280(11) 0.76669(8) 0.0289(5) Uani 1 1 d . . . . .
C015 C 0.8006(2) 0.49023(10) 0.76313(7) 0.0263(5) Uani 1 1 d . . . . .
C016 C 0.8522(2) 0.52374(11) 0.87982(8) 0.0273(5) Uani 1 1 d . . . . .
C017 C 0.8546(3) 0.40519(11) 0.78228(8) 0.0293(5) Uani 1 1 d . . . . .
C018 C 0.9401(3) 0.80217(11) 0.70940(8) 0.0303(5) Uani 1 1 d . . . . .
C019 C 1.1854(3) 0.99986(10) 0.73491(8) 0.0294(5) Uani 1 1 d . . . . .
C01A C 0.9401(3) 0.90019(11) 0.53733(8) 0.0298(5) Uani 1 1 d . . . . .
C01B C 0.8027(2) 0.45976(10) 0.79437(7) 0.0265(5) Uani 1 1 d . . . . .
C01C C 1.2547(2) 1.00900(10) 0.66105(8) 0.0283(5) Uani 1 1 d . . . . .
H01C H 1.3027 1.0450 0.6552 0.034 Uiso 1 1 calc R U . . .
H01D H 1.3322 0.9860 0.6660 0.034 Uiso 1 1 calc R U . . .
C01D C 0.7827(3) 0.62165(11) 0.87196(8) 0.0302(5) Uani 1 1 d . . . . .
H01G H 0.6878 0.5947 0.8548 0.036 Uiso 1 1 calc R U . . .
H01H H 0.7602 0.6579 0.8951 0.036 Uiso 1 1 calc R U . . .
C01E C 1.0410(3) 0.53146(11) 0.94415(8) 0.0323(5) Uani 1 1 d . . . . .
C01F C 1.2417(3) 0.94056(11) 0.72742(8) 0.0296(5) Uani 1 1 d . . . . .
H01E H 1.2842 0.9403 0.7574 0.036 Uiso 1 1 calc R U . . .
H01F H 1.3230 0.9407 0.7099 0.036 Uiso 1 1 calc R U . . .
C01G C 0.9309(3) 0.76736(10) 0.66346(8) 0.0297(5) Uani 1 1 d . . . . .
C01H C 0.9589(3) 0.96421(11) 0.55475(8) 0.0297(5) Uani 1 1 d . . . . .
C01I C 1.0294(3) 0.68724(11) 0.78364(8) 0.0315(5) Uani 1 1 d . . . . .
C01J C 0.9609(3) 0.69883(11) 0.85553(8) 0.0318(5) Uani 1 1 d . . . . .
C01K C 0.9069(3) 0.37879(11) 0.74230(8) 0.0330(5) Uani 1 1 d . . . . .
C01L C 1.1459(3) 1.08771(11) 0.71728(8) 0.0333(5) Uani 1 1 d . . . . .
C01M C 0.9060(3) 0.40970(11) 0.71161(8) 0.0328(5) Uani 1 1 d . . . . .
C01N C 0.7366(2) 0.54798(10) 0.77001(8) 0.0276(5) Uani 1 1 d . . . . .
H01I H 0.6894 0.5467 0.7400 0.033 Uiso 1 1 calc R U . . .
H01J H 0.6584 0.5476 0.7886 0.033 Uiso 1 1 calc R U . . .
C01O C 0.9107(3) 0.69164(11) 0.50722(8) 0.0332(5) Uani 1 1 d . . . . .
C01P C 1.0552(3) 0.59522(11) 0.96083(8) 0.0339(5) Uani 1 1 d . . . . .
C01Q C 1.0574(3) 1.17139(11) 0.63038(8) 0.0317(5) Uani 1 1 d . . . . .
C01R C 0.8652(3) 0.64226(11) 0.83947(8) 0.0288(5) Uani 1 1 d . . . . .
C01S C 1.1346(3) 1.02748(11) 0.77513(8) 0.0352(5) Uani 1 1 d . . . . .
C01T C 1.0444(3) 0.72220(11) 0.82972(8) 0.0334(5) Uani 1 1 d . . . . .
C01U C 0.9406(3) 0.32182(11) 0.87016(8) 0.0350(5) Uani 1 1 d . . . . .
C01V C 0.7410(3) 0.48177(11) 0.83810(8) 0.0289(5) Uani 1 1 d . . . . .
H01K H 0.6968 0.4456 0.8445 0.035 Uiso 1 1 calc R U . . .
H01L H 0.6608 0.5036 0.8332 0.035 Uiso 1 1 calc R U . . .
C01W C 0.9206(3) 0.54655(12) 0.63523(9) 0.0390(6) Uani 1 1 d . . . . .
C01X C 1.1947(3) 1.20803(12) 0.63781(10) 0.0435(6) Uani 1 1 d . . . . .
H01X H 1.2779 1.2006 0.6541 0.052 Uiso 1 1 calc R U . . .
C01Y C 1.1203(3) 0.70711(12) 0.75314(9) 0.0394(6) Uani 1 1 d . . . . .
H01M H 1.1200 0.7503 0.7582 0.059 Uiso 1 1 calc R U . . .
H01N H 1.0784 0.6824 0.7214 0.059 Uiso 1 1 calc R U . . .
H01O H 1.2219 0.7016 0.7600 0.059 Uiso 1 1 calc R U . . .
C01Z C 1.0047(3) 0.94023(11) 0.85534(8) 0.0394(6) Uani 1 1 d . . . . .
C020 C 0.8297(3) 0.70588(11) 0.64199(9) 0.0387(6) Uani 1 1 d . . . . .
H02A H 0.8508 0.6802 0.6597 0.058 Uiso 1 1 calc R U . . .
H02B H 0.8457 0.6863 0.6108 0.058 Uiso 1 1 calc R U . . .
H02C H 0.7270 0.7112 0.6415 0.058 Uiso 1 1 calc R U . . .
C021 C 0.8676(3) 0.99736(12) 0.53231(9) 0.0391(6) Uani 1 1 d . . . . .
H02D H 0.8638 0.9806 0.4994 0.059 Uiso 1 1 calc R U . . .
H02E H 0.9120 1.0409 0.5440 0.059 Uiso 1 1 calc R U . . .
H02F H 0.7674 0.9922 0.5390 0.059 Uiso 1 1 calc R U . . .
O022 O 0.5772(4) 1.19444(16) 0.62380(14) 0.1028(11) Uani 1 1 d . . . . .
C023 C 0.8337(3) 0.86285(12) 0.49408(9) 0.0410(6) Uani 1 1 d . . . . .
H02G H 0.7366 0.8741 0.4963 0.061 Uiso 1 1 calc R U . . .
H02H H 0.8257 0.8194 0.4893 0.061 Uiso 1 1 calc R U . . .
H02I H 0.8696 0.8708 0.4684 0.061 Uiso 1 1 calc R U . . .
C024 C 1.1340(3) 0.49951(13) 0.96736(9) 0.0418(6) Uani 1 1 d . . . . .
H02T H 1.2329 0.5033 0.9596 0.063 Uiso 1 1 calc R U . . .
H02U H 1.0885 0.4562 0.9572 0.063 Uiso 1 1 calc R U . . .
H02W H 1.1412 0.5182 1.0003 0.063 Uiso 1 1 calc R U . . .
C025 C 0.7741(4) 0.65536(13) 0.48604(9) 0.0452(7) Uani 1 1 d . . . . .
H025 H 0.6872 0.6679 0.4958 0.054 Uiso 1 1 calc R U . . .
C026 C 0.8430(3) 0.78175(12) 0.73826(9) 0.0394(6) Uani 1 1 d . . . . .
H02J H 0.7419 0.7865 0.7297 0.059 Uiso 1 1 calc R U . . .
H02K H 0.8796 0.8067 0.7703 0.059 Uiso 1 1 calc R U . . .
H02L H 0.8442 0.7388 0.7336 0.059 Uiso 1 1 calc R U . . .
C027 C 1.0594(4) 0.80219(12) 0.98678(9) 0.0458(7) Uani 1 1 d . . . . .
C028 C 1.0974(3) 1.11518(12) 0.75747(9) 0.0424(6) Uani 1 1 d . . . . .
C029 C 0.9581(4) 0.31874(13) 0.73227(10) 0.0474(7) Uani 1 1 d . . . . .
H02X H 1.0661 0.3262 0.7389 0.071 Uiso 1 1 calc R U . . .
H02Y H 0.9235 0.2935 0.7002 0.071 Uiso 1 1 calc R U . . .
H H 0.9180 0.2975 0.7512 0.071 Uiso 1 1 calc R U . . .
C02A C 0.9594(4) 0.38478(13) 0.66726(9) 0.0455(7) Uani 1 1 d . . . . .
H02 H 1.0641 0.3828 0.6733 0.068 Uiso 1 1 calc R U . . .
HA H 0.9466 0.4116 0.6499 0.068 Uiso 1 1 calc R U . . .
HB H 0.9024 0.3437 0.6497 0.068 Uiso 1 1 calc R U . . .
C02B C 1.1602(3) 0.63431(13) 1.00386(9) 0.0452(7) Uani 1 1 d . . . . .
H1 H 1.1243 0.6273 1.0298 0.068 Uiso 1 1 calc R U . . .
HC H 1.1666 0.6774 1.0076 0.068 Uiso 1 1 calc R U . . .
HD H 1.2580 0.6237 1.0022 0.068 Uiso 1 1 calc R U . . .
C02C C 1.0372(3) 0.67308(13) 0.49288(9) 0.0436(6) Uani 1 1 d . . . . .
H02M H 1.1313 0.6978 0.5073 0.052 Uiso 1 1 calc R U . . .
C02D C 1.0906(4) 1.08348(13) 0.78738(9) 0.0444(7) Uani 1 1 d . . . . .
C02E C 1.0908(5) 1.26646(13) 0.59787(10) 0.0559(9) Uani 1 1 d . . . . .
H02N H 1.1030 1.2987 0.5864 0.067 Uiso 1 1 calc R U . . .
C02F C 1.2100(4) 1.25528(13) 0.62143(11) 0.0553(8) Uani 1 1 d . . . . .
H02O H 1.3042 1.2803 0.6266 0.066 Uiso 1 1 calc R U . . .
C02G C 0.9359(3) 1.18362(13) 0.60693(10) 0.0455(7) Uani 1 1 d . . . . .
H02P H 0.8411 1.1592 0.6020 0.055 Uiso 1 1 calc R U . . .
C02H C 0.8997(5) 0.22714(14) 0.90275(10) 0.0586(9) Uani 1 1 d . . . . .
H2 H 0.8851 0.1950 0.9143 0.070 Uiso 1 1 calc R U . . .
C02I C 0.4675(3) 0.97238(18) 0.56330(11) 0.0544(8) Uani 1 1 d . . . . .
C02J C 1.1448(4) 0.78420(13) 0.85036(10) 0.0477(7) Uani 1 1 d . . . . .
H3 H 1.2477 0.7792 0.8510 0.072 Uiso 1 1 calc R U . . .
HE H 1.1287 0.8046 0.8814 0.072 Uiso 1 1 calc R U . . .
HF H 1.1228 0.8090 0.8320 0.072 Uiso 1 1 calc R U . . .
C02K C 0.8052(4) 0.28322(13) 0.85944(11) 0.0525(8) Uani 1 1 d . . . . .
H4 H 0.7254 0.2889 0.8406 0.063 Uiso 1 1 calc R U . . .
C02L C 0.9538(4) 1.23119(15) 0.59084(11) 0.0586(9) Uani 1 1 d . . . . .
H02Q H 0.8711 1.2395 0.5749 0.070 Uiso 1 1 calc R U . . .
C02M C 0.7642(4) 0.60047(14) 0.45044(10) 0.0566(8) Uani 1 1 d . . . . .
H02R H 0.6706 0.5754 0.4359 0.068 Uiso 1 1 calc R U . . .
C02N C 0.7830(4) 0.52423(14) 0.60857(10) 0.0554(8) Uani 1 1 d . . . . .
H5 H 0.7046 0.5068 0.6197 0.066 Uiso 1 1 calc R U . . .
C02O C 0.8899(5) 0.58253(13) 0.43639(10) 0.0573(9) Uani 1 1 d . . . . .
H02S H 0.8828 0.5451 0.4119 0.069 Uiso 1 1 calc R U . . .
C02P C 0.5813(4) 0.95810(19) 0.58921(12) 0.0620(9) Uani 1 1 d . . . . .
H9 H 0.6479 0.9899 0.6131 0.074 Uiso 1 1 calc R U . . .
C02Q C 0.5327(4) 0.64591(16) 0.73264(15) 0.0657(10) Uani 1 1 d . U . . .
H12 H 0.6203 0.6646 0.7262 0.079 Uiso 1 1 calc R U . . .
C02R C 1.0571(4) 0.31177(15) 0.89653(11) 0.0522(7) Uani 1 1 d . . . . .
H6 H 1.1514 0.3373 0.9033 0.063 Uiso 1 1 calc R U . . .
C02S C 0.4437(4) 0.60117(16) 0.69710(15) 0.0676(10) Uani 1 1 d . . . . .
H13 H 0.3538 0.5815 0.7016 0.081 Uiso 1 1 calc R U . . .
C02T C 0.5388(4) 1.08624(18) 0.59746(12) 0.0607(9) Uani 1 1 d . . . . .
H10 H 0.6260 1.0844 0.6154 0.073 Uiso 1 1 calc R U . . .
C02U C 1.0357(5) 0.26449(17) 0.91298(12) 0.0635(9) Uani 1 1 d . . . . .
H7 H 1.1152 0.2579 0.9314 0.076 Uiso 1 1 calc R U . . .
C02V C 1.0254(4) 0.61805(15) 0.45734(10) 0.0560(8) Uani 1 1 d . . . . .
H02V H 1.1118 0.6050 0.4475 0.067 Uiso 1 1 calc R U . . .
O02W O 0.4120(4) 0.54047(16) 0.62022(14) 0.1286(16) Uani 1 1 d . . . . .
C02X C 0.4509(4) 1.03526(19) 0.57054(12) 0.0611(9) Uani 1 1 d . . . . .
H11 H 0.3652 1.0399 0.5535 0.073 Uiso 1 1 calc R U . . .
C02Y C 0.7860(5) 0.23606(15) 0.87621(12) 0.0638(9) Uani 1 1 d . . . . .
H8 H 0.6926 0.2098 0.8691 0.077 Uiso 1 1 calc R U . . .
C02Z C 0.8728(5) 0.92043(18) 0.86615(12) 0.0687(10) Uani 1 1 d . . . . .
H02Z H 0.7843 0.9095 0.8446 0.082 Uiso 1 1 calc R U . . .
C030 C 0.5501(4) 0.80003(18) 0.64700(14) 0.0650(9) Uani 1 1 d . . . . .
H030 H 0.5976 0.7979 0.6218 0.078 Uiso 1 1 calc R U . . .
C031 C 1.0338(4) 0.57079(17) 0.61789(12) 0.0610(9) Uani 1 1 d . . . . .
H031 H 1.1299 0.5861 0.6357 0.073 Uiso 1 1 calc R U . . .
C032 C 1.0581(5) 1.17790(14) 0.76885(11) 0.0631(10) Uani 1 1 d . . . . .
H03A H 1.0992 1.1980 0.7493 0.095 Uiso 1 1 calc R U . . .
H03B H 1.0990 1.2025 0.8007 0.095 Uiso 1 1 calc R U . . .
H03C H 0.9506 1.1739 0.7639 0.095 Uiso 1 1 calc R U . . .
C033 C 0.9943(6) 0.93170(16) 0.93945(12) 0.0757(13) Uani 1 1 d . . . . .
H033 H 0.9908 0.9291 0.9685 0.091 Uiso 1 1 calc R U . . .
C034 C 1.0377(5) 1.10889(16) 0.83197(11) 0.0681(11) Uani 1 1 d . . . . .
H03D H 0.9307 1.1060 0.8262 0.102 Uiso 1 1 calc R U . . .
H03E H 1.0859 1.1518 0.8475 0.102 Uiso 1 1 calc R U . . .
H03F H 1.0623 1.0854 0.8511 0.102 Uiso 1 1 calc R U . . .
C035 C 0.3705(4) 0.92383(19) 0.52952(12) 0.0654(10) Uani 1 1 d . . . . .
H035 H 0.2913 0.9319 0.5120 0.078 Uiso 1 1 calc R U . . .
C036 C 0.5119(3) 0.66889(17) 0.77908(13) 0.0584(9) Uani 1 1 d . U . . .
C037 C 0.9293(5) 0.81603(16) 1.00034(12) 0.0640(9) Uani 1 1 d . . . . .
H037 H 0.8389 0.7884 0.9858 0.077 Uiso 1 1 calc R U . . .
C038 C 0.8713(7) 0.55139(19) 0.54924(13) 0.0835(14) Uani 1 1 d . . . . .
H038 H 0.8542 0.5533 0.5197 0.100 Uiso 1 1 calc R U . . .
C039 C 1.1320(4) 0.95528(17) 0.88700(10) 0.0623(9) Uani 1 1 d . . . . .
H039 H 1.2241 0.9687 0.8800 0.075 Uiso 1 1 calc R U . . .
C03A C 0.5868(4) 0.84869(18) 0.68613(14) 0.0688(10) Uani 1 1 d . . . . .
H03O H 0.6623 0.8809 0.6874 0.083 Uiso 1 1 calc R U . . .
O03B O 0.4541(5) 0.59862(19) 0.50103(13) 0.1381(17) Uani 1 1 d . . . . .
O03C O 1.6565(4) 1.2976(2) 0.55073(14) 0.1267(14) Uani 1 1 d . U . . .
C03D C 0.3709(4) 0.75826(18) 0.68333(14) 0.0684(10) Uani 1 1 d . . . . .
H03Q H 0.2923 0.7276 0.6827 0.082 Uiso 1 1 calc R U . . .
C03E C 1.0598(7) 0.91018(16) 1.05621(12) 0.0887(17) Uani 1 1 d . . . . .
H03G H 1.0600 0.9473 1.0802 0.106 Uiso 1 1 calc R U . . .
C03F C 1.4948(4) 1.3642(2) 0.71376(15) 0.0846(13) Uani 1 1 d . . . . .
H03Y H 1.5563 1.3350 0.7049 0.102 Uiso 1 1 calc R U . . .
C03G C 1.4643(4) 1.3986(2) 0.68752(14) 0.0761(11) Uani 1 1 d . U . . .
C03H C 0.7585(5) 0.52720(17) 0.56551(11) 0.0767(12) Uani 1 1 d . . . . .
H03H H 0.6630 0.5124 0.5473 0.092 Uiso 1 1 calc R U . . .
C03I C 1.1893(5) 0.84327(15) 1.00822(12) 0.0692(10) Uani 1 1 d . . . . .
H03I H 1.2800 0.8346 0.9991 0.083 Uiso 1 1 calc R U . . .
C03J C 0.5002(4) 0.8522(2) 0.54646(14) 0.0706(10) Uani 1 1 d . . . . .
H03J H 0.5115 0.8112 0.5406 0.085 Uiso 1 1 calc R U . . .
C03K C 0.3871(4) 0.8648(2) 0.52115(13) 0.0701(10) Uani 1 1 d . . . . .
H03K H 0.3203 0.8324 0.4978 0.084 Uiso 1 1 calc R U . . .
C03L C 0.3950(4) 0.6431(2) 0.79460(16) 0.0743(12) Uani 1 1 d . . . . .
H03L H 0.3274 0.6080 0.7742 0.089 Uiso 1 1 calc R U . . .
C03M C 0.5962(4) 0.8987(2) 0.57999(15) 0.0732(11) Uani 1 1 d . . . . .
H03M H 0.6745 0.8897 0.5972 0.088 Uiso 1 1 calc R U . . .
C03N C 0.6115(4) 0.7197(2) 0.81027(15) 0.0703(10) Uani 1 1 d . . . . .
H03N H 0.6928 0.7378 0.8006 0.084 Uiso 1 1 calc R U . . .
C03O C 1.5237(5) 1.5121(2) 0.93053(16) 0.0845(12) Uani 1 1 d . U . . .
C03P C 0.9309(6) 0.87054(19) 1.03535(13) 0.0831(14) Uani 1 1 d . . . . .
H03P H 0.8412 0.8801 1.0447 0.100 Uiso 1 1 calc R U . . .
C03Q C 0.4344(4) 0.75120(17) 0.64539(14) 0.0652(9) Uani 1 1 d . . . . .
C03R C 0.8693(6) 0.9165(2) 0.90885(14) 0.0892(14) Uani 1 1 d . . . . .
H03R H 0.7782 0.9030 0.9164 0.107 Uiso 1 1 calc R U . . .
C03S C 0.5055(5) 1.1449(2) 0.60031(16) 0.0827(12) Uani 1 1 d . . . . .
H03S H 0.4173 1.1445 0.5817 0.099 Uiso 1 1 calc R U . . .
C03T C 0.4209(4) 0.8106(2) 0.72345(18) 0.0811(12) Uani 1 1 d . U . . .
H03T H 0.3801 0.8136 0.7500 0.097 Uiso 1 1 calc R U . . .
C03U C 1.0065(6) 0.5726(2) 0.57473(15) 0.0844(14) Uani 1 1 d . . . . .
H03U H 1.0844 0.5891 0.5629 0.101 Uiso 1 1 calc R U . . .
C03V C 0.4813(5) 0.5826(2) 0.65264(18) 0.0877(14) Uani 1 1 d . . . . .
H03V H 0.5674 0.6053 0.6484 0.105 Uiso 1 1 calc R U . . .
C03W C 1.1868(7) 0.89720(17) 1.04310(14) 0.0901(15) Uani 1 1 d . . . . .
H03W H 1.2764 0.9253 1.0579 0.108 Uiso 1 1 calc R U . . .
C03X C 1.1247(5) 0.95068(19) 0.92913(12) 0.0776(12) Uani 1 1 d . . . . .
H03X H 1.2123 0.9610 0.9510 0.093 Uiso 1 1 calc R U . . .
C03Y C 1.5157(5) 1.3885(2) 0.64413(16) 0.0859(12) Uani 1 1 d . U . . .
H03 H 1.5063 1.4193 0.6316 0.103 Uiso 1 1 calc R U . . .
C03Z C 0.3763(5) 0.6675(3) 0.83868(19) 0.0944(17) Uani 1 1 d . . . . .
H03Z H 0.2944 0.6499 0.8484 0.113 Uiso 1 1 calc R U . . .
C040 C 1.3780(5) 1.4421(2) 0.70198(16) 0.0835(12) Uani 1 1 d . . . . .
H040 H 1.3591 1.4670 0.6848 0.100 Uiso 1 1 calc R U . . .
C041 C 1.4353(6) 1.3722(3) 0.75344(16) 0.0987(16) Uani 1 1 d . . . . .
H041 H 1.4560 1.3481 0.7713 0.118 Uiso 1 1 calc R U . . .
C042 C 1.6178(4) 1.5628(3) 0.96545(17) 0.0937(16) Uani 1 1 d . . . . .
H042 H 1.6976 1.5571 0.9843 0.112 Uiso 1 1 calc R U . . .
C043 C 1.6073(5) 1.3386(3) 0.57566(18) 0.0939(14) Uani 1 1 d . U . . .
H043 H 1.5895 1.3707 0.5654 0.113 Uiso 1 1 calc R U . . .
C044 C 1.5737(4) 1.3424(2) 0.61959(16) 0.0847(13) Uani 1 1 d . . . . .
H044 H 1.5932 1.3116 0.6313 0.102 Uiso 1 1 calc R U . . .
C045 C 0.4731(6) 0.7162(3) 0.86847(19) 0.0976(17) Uani 1 1 d . . . . .
H045 H 0.4597 0.7320 0.8992 0.117 Uiso 1 1 calc R U . . .
C046 C 1.4095(5) 1.5242(3) 0.90454(15) 0.0985(18) Uani 1 1 d . . . . .
H046 H 1.3443 1.4914 0.8809 0.118 Uiso 1 1 calc R U . . .
C047 C 1.3199(6) 1.4496(3) 0.74017(19) 0.1031(16) Uani 1 1 d . . . . .
H047 H 1.2596 1.4793 0.7491 0.124 Uiso 1 1 calc R U . . .
O048 O 1.4102(5) 1.2883(3) 0.8692(2) 0.193(3) Uani 1 1 d . . . . .
C049 C 0.5925(5) 0.7438(2) 0.85502(16) 0.0831(12) Uani 1 1 d . . . . .
H049 H 0.6596 0.7784 0.8761 0.100 Uiso 1 1 calc R U . . .
C04A C 1.3476(5) 1.4144(3) 0.76654(17) 0.0960(15) Uani 1 1 d . . . . .
H04A H 1.3060 1.4196 0.7932 0.115 Uiso 1 1 calc R U . . .
C04B C 0.5260(5) 0.8558(2) 0.72377(16) 0.0779(11) Uani 1 1 d . U . . .
H04B H 0.5570 0.8920 0.7499 0.094 Uiso 1 1 calc R U . . .
C04D C 1.5903(7) 1.6201(3) 0.97119(18) 0.1051(17) Uani 1 1 d . . . . .
H04D H 1.6521 1.6547 0.9941 0.126 Uiso 1 1 calc R U . . .
C04E C 0.3934(5) 0.6966(2) 0.60724(15) 0.0873(13) Uani 1 1 d . . . . .
H04E H 0.3125 0.6683 0.6085 0.105 Uiso 1 1 calc R U . . .
C04F C 0.4526(5) 0.6789(2) 0.56928(15) 0.0838(12) Uani 1 1 d . . . . .
H04F H 0.5297 0.7064 0.5652 0.101 Uiso 1 1 calc R U . . .
C04G C 1.4765(7) 1.6277(3) 0.9446(2) 0.112(2) Uani 1 1 d . . . . .
H04G H 1.4577 1.6676 0.9491 0.135 Uiso 1 1 calc R U . . .
C04H C 0.4015(6) 0.6194(3) 0.53485(18) 0.114(2) Uani 1 1 d . . . . .
H04H H 0.3196 0.5942 0.5389 0.137 Uiso 1 1 calc R U . . .
C04I C 1.4534(5) 1.3969(3) 0.89561(17) 0.1036(17) Uani 1 1 d . . . . .
H04I H 1.3686 1.3984 0.8764 0.124 Uiso 1 1 calc R U . . .
C04J C 1.3912(6) 1.5804(4) 0.9124(3) 0.128(3) Uani 1 1 d . . . . .
H04J H 1.3125 1.5873 0.8939 0.154 Uiso 1 1 calc R U . . .
C04K C 1.5413(5) 1.4507(3) 0.92396(18) 0.0996(15) Uani 1 1 d . U . . .
H04K H 1.6262 1.4469 0.9418 0.119 Uiso 1 1 calc R U . . .
C04O C 1.4840(8) 1.3380(4) 0.8937(3) 0.149(3) Uani 1 1 d . . . . .
H04O H 1.5695 1.3378 0.9132 0.179 Uiso 1 1 calc R U . . .
C1 C 1.6071(9) 1.0632(5) 0.7820(3) 0.1786(14) Uani 1 1 d . U . . .
H1A H 1.6769 1.0384 0.7714 0.214 Uiso 1 1 calc R U . . .
C4 C 1.5796(6) 1.1103(2) 0.76468(19) 0.1781(14) Uani 1 1 d DG U . . .
C9 C 1.6628(5) 1.1157(3) 0.73215(19) 0.1780(14) Uani 1 1 d G U . . .
H9A H 1.7259 1.0877 0.7216 0.214 Uiso 1 1 calc R U . . .
C11 C 1.6537(5) 1.1622(3) 0.71499(14) 0.1789(14) Uani 1 1 d G U . . .
H11A H 1.7105 1.1659 0.6928 0.215 Uiso 1 1 calc R U . . .
C14 C 1.5613(6) 1.2032(2) 0.73036(18) 0.1787(14) Uani 1 1 d G U . . .
H14 H 1.5551 1.2350 0.7186 0.214 Uiso 1 1 calc R U . . .
C8 C 1.4782(5) 1.1978(3) 0.76289(18) 0.1780(14) Uani 1 1 d G U . . .
H8A H 1.4151 1.2258 0.7734 0.214 Uiso 1 1 calc R U . . .
C2 C 1.4873(5) 1.1513(3) 0.78005(14) 0.1769(14) Uani 1 1 d G U . . .
H2A H 1.4305 1.1476 0.8023 0.212 Uiso 1 1 calc DR U . . .
C5 C 1.5335(9) 1.0555(5) 0.8127(3) 0.1804(14) Uani 1 1 d D U . . .
H5A H 1.4638 1.0795 0.8246 0.216 Uiso 1 1 calc DR U . . .
O6 O 1.5135(6) 0.9777(3) 0.8558(2) 0.1952(17) Uani 1 1 d . U . . .
C7 C 1.5708(9) 1.0050(5) 0.8272(3) 0.1831(15) Uani 1 1 d . U . . .
H7A H 1.6492 0.9880 0.8144 0.220 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O008 P001 O00G 103.84(9) . . ?
O008 P001 C01O 102.61(10) . . ?
O00G P001 C01O 102.50(10) . . ?
O00J P001 O008 115.27(10) . . ?
O00J P001 O00G 114.60(10) . . ?
O00J P001 C01O 116.24(12) . . ?
O009 P002 C01Q 101.06(10) . . ?
O00H P002 O009 103.52(9) . . ?
O00H P002 C01Q 103.67(11) . . ?
O00K P002 O009 114.19(10) . . ?
O00K P002 O00H 114.81(11) . . ?
O00K P002 C01Q 117.66(12) . . ?
O00D P003 C01U 100.44(10) . . ?
O00F P003 O00D 104.22(9) . . ?
O00F P003 C01U 103.38(11) . . ?
O00M P003 O00D 114.32(11) . . ?
O00M P003 O00F 115.23(10) . . ?
O00M P003 C01U 117.30(12) . . ?
O007 P004 O00A 103.98(9) . . ?
O007 P004 C01W 102.49(11) . . ?
O00A P004 C01W 101.48(10) . . ?
O00L P004 O007 115.39(10) . . ?
O00L P004 O00A 114.34(11) . . ?
O00L P004 C01W 117.22(13) . . ?
O00C P005 C027 101.83(11) . . ?
O00I P005 O00C 104.22(10) . . ?
O00I P005 C027 101.78(12) . . ?
O00N P005 O00C 115.03(11) . . ?
O00N P005 O00I 115.08(11) . . ?
O00N P005 C027 116.95(15) . . ?
O00B P006 O00E 103.78(10) . . ?
O00B P006 C01Z 102.20(11) . . ?
O00E P006 C01Z 103.84(11) . . ?
O00O P006 O00B 114.54(11) . . ?
O00O P006 O00E 114.65(12) . . ?
O00O P006 C01Z 116.18(13) . . ?
C00Q O007 P004 121.21(15) . . ?
C00V O008 P001 122.34(14) . . ?
C00P O009 P002 123.07(14) . . ?
C014 O00A P004 123.53(15) . . ?
C00X O00B P006 122.81(15) . . ?
C00Y O00C P005 122.43(15) . . ?
C00U O00D P003 123.84(15) . . ?
C01S O00E P006 119.09(16) . . ?
C017 O00F P003 120.19(15) . . ?
C011 O00G P001 119.69(14) . . ?
C01L O00H P002 119.15(15) . . ?
C01J O00I P005 122.35(15) . . ?
C010 C00P O009 118.4(2) . . ?
C01H C00P O009 116.0(2) . . ?
C01H C00P C010 125.3(2) . . ?
C015 C00Q O007 118.5(2) . . ?
C01M C00Q O007 116.0(2) . . ?
C01M C00Q C015 125.3(2) . . ?
C00V C00R C010 117.4(2) . . ?
C00V C00R C012 119.1(2) . . ?
C010 C00R C012 123.5(2) . . ?
C00T C00S C01F 122.9(2) . . ?
C00X C00S C00T 117.3(2) . . ?
C00X C00S C01F 119.6(2) . . ?
C00S C00T C012 123.4(2) . . ?
C011 C00T C00S 117.1(2) . . ?
C011 C00T C012 119.5(2) . . ?
C016 C00U O00D 118.5(2) . . ?
C01E C00U O00D 116.2(2) . . ?
C01E C00U C016 125.0(2) . . ?
C00R C00V O008 118.4(2) . . ?
C01A C00V O008 116.5(2) . . ?
C01A C00V C00R 125.0(2) . . ?
C019 C00W C01C 122.7(2) . . ?
C01L C00W C019 117.3(2) . . ?
C01L C00W C01C 119.9(2) . . ?
C00S C00X O00B 118.8(2) . . ?
C018 C00X O00B 115.8(2) . . ?
C018 C00X C00S 125.1(2) . . ?
C013 C00Y O00C 118.1(2) . . ?
C01P C00Y O00C 116.6(2) . . ?
C01P C00Y C013 125.1(2) . . ?
C014 C00Z C01N 120.1(2) . . ?
C014 C00Z C01R 117.0(2) . . ?
C01R C00Z C01N 122.8(2) . . ?
C00P C010 C00R 117.1(2) . . ?
C00P C010 C01C 119.3(2) . . ?
C00R C010 C01C 123.5(2) . . ?
C00T C011 O00G 118.1(2) . . ?
C01G C011 O00G 116.4(2) . . ?
C01G C011 C00T 125.3(2) . . ?
C00R C012 C00T 112.83(18) . . ?
C00R C012 H01A 109.0 . . ?
C00R C012 H01B 109.0 . . ?
C00T C012 H01A 109.0 . . ?
C00T C012 H01B 109.0 . . ?
H01A C012 H01B 107.8 . . ?
C00Y C013 C016 117.5(2) . . ?
C00Y C013 C01D 119.5(2) . . ?
C016 C013 C01D 122.9(2) . . ?
C00Z C014 O00A 118.2(2) . . ?
C01I C014 O00A 116.3(2) . . ?
C01I C014 C00Z 125.2(2) . . ?
C00Q C015 C01B 117.2(2) . . ?
C00Q C015 C01N 119.4(2) . . ?
C01B C015 C01N 123.2(2) . . ?
C00U C016 C013 117.2(2) . . ?
C00U C016 C01V 119.4(2) . . ?
C013 C016 C01V 123.3(2) . . ?
C01B C017 O00F 118.5(2) . . ?
C01B C017 C01K 125.5(2) . . ?
C01K C017 O00F 115.9(2) . . ?
C00X C018 C01G 117.5(2) . . ?
C00X C018 C026 121.0(2) . . ?
C01G C018 C026 121.5(2) . . ?
C00W C019 C01F 123.2(2) . . ?
C01S C019 C00W 117.1(2) . . ?
C01S C019 C01F 119.6(2) . . ?
C00V C01A C01H 117.4(2) . . ?
C00V C01A C023 121.7(2) . . ?
C01H C01A C023 121.0(2) . . ?
C015 C01B C01V 122.7(2) . . ?
C017 C01B C015 117.1(2) . . ?
C017 C01B C01V 120.0(2) . . ?
C00W C01C H01C 108.4 . . ?
C00W C01C H01D 108.4 . . ?
C010 C01C C00W 115.68(18) . . ?
C010 C01C H01C 108.4 . . ?
C010 C01C H01D 108.4 . . ?
H01C C01C H01D 107.4 . . ?
C013 C01D H01G 109.0 . . ?
C013 C01D H01H 109.0 . . ?
H01G C01D H01H 107.8 . . ?
C01R C01D C013 112.87(19) . . ?
C01R C01D H01G 109.0 . . ?
C01R C01D H01H 109.0 . . ?
C00U C01E C01P 117.6(2) . . ?
C00U C01E C024 120.7(2) . . ?
C01P C01E C024 121.6(2) . . ?
C00S C01F H01E 108.1 . . ?
C00S C01F H01F 108.1 . . ?
C019 C01F C00S 116.97(19) . . ?
C019 C01F H01E 108.1 . . ?
C019 C01F H01F 108.1 . . ?
H01E C01F H01F 107.3 . . ?
C011 C01G C018 117.4(2) . . ?
C011 C01G C020 121.8(2) . . ?
C018 C01G C020 120.8(2) . . ?
C00P C01H C01A 117.5(2) . . ?
C00P C01H C021 121.4(2) . . ?
C01A C01H C021 121.1(2) . . ?
C014 C01I C01T 117.6(2) . . ?
C014 C01I C01Y 120.6(2) . . ?
C01T C01I C01Y 121.8(2) . . ?
C01R C01J O00I 117.9(2) . . ?
C01T C01J O00I 116.7(2) . . ?
C01T C01J C01R 125.2(2) . . ?
C017 C01K C01M 117.1(2) . . ?
C017 C01K C029 121.0(2) . . ?
C01M C01K C029 121.9(2) . . ?
C00W C01L O00H 118.6(2) . . ?
C028 C01L O00H 115.9(2) . . ?
C028 C01L C00W 125.4(2) . . ?
C00Q C01M C01K 117.8(2) . . ?
C00Q C01M C02A 121.0(2) . . ?
C01K C01M C02A 121.2(2) . . ?
C00Z C01N C015 115.63(18) . . ?
C00Z C01N H01I 108.4 . . ?
C00Z C01N H01J 108.4 . . ?
C015 C01N H01I 108.4 . . ?
C015 C01N H01J 108.4 . . ?
H01I C01N H01J 107.4 . . ?
C025 C01O P001 117.7(2) . . ?
C025 C01O C02C 119.9(2) . . ?
C02C C01O P001 122.4(2) . . ?
C00Y C01P C01E 117.4(2) . . ?
C00Y C01P C02B 121.5(2) . . ?
C01E C01P C02B 121.1(2) . . ?
C01X C01Q P002 122.0(2) . . ?
C01X C01Q C02G 119.2(2) . . ?
C02G C01Q P002 118.5(2) . . ?
C00Z C01R C01D 123.1(2) . . ?
C01J C01R C00Z 117.2(2) . . ?
C01J C01R C01D 119.6(2) . . ?
C019 C01S O00E 118.8(2) . . ?
C02D C01S O00E 116.1(2) . . ?
C02D C01S C019 125.1(2) . . ?
C01I C01T C02J 121.2(2) . . ?
C01J C01T C01I 117.6(2) . . ?
C01J C01T C02J 121.2(2) . . ?
C02K C01U P003 122.3(2) . . ?
C02K C01U C02R 119.4(3) . . ?
C02R C01U P003 118.2(2) . . ?
C016 C01V H01K 108.4 . . ?
C016 C01V H01L 108.4 . . ?
C01B C01V C016 115.40(18) . . ?
C01B C01V H01K 108.4 . . ?
C01B C01V H01L 108.4 . . ?
H01K C01V H01L 107.5 . . ?
C02N C01W P004 122.1(2) . . ?
C02N C01W C031 118.8(3) . . ?
C031 C01W P004 119.1(3) . . ?
C01Q C01X H01X 120.1 . . ?
C02F C01X C01Q 119.8(3) . . ?
C02F C01X H01X 120.1 . . ?
C01I C01Y H01M 109.5 . . ?
C01I C01Y H01N 109.5 . . ?
C01I C01Y H01O 109.5 . . ?
H01M C01Y H01N 109.5 . . ?
H01M C01Y H01O 109.5 . . ?
H01N C01Y H01O 109.5 . . ?
C02Z C01Z P006 117.9(2) . . ?
C02Z C01Z C039 119.1(3) . . ?
C039 C01Z P006 122.9(2) . . ?
C01G C020 H02A 109.5 . . ?
C01G C020 H02B 109.5 . . ?
C01G C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01H C021 H02D 109.5 . . ?
C01H C021 H02E 109.5 . . ?
C01H C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01A C023 H02G 109.5 . . ?
C01A C023 H02H 109.5 . . ?
C01A C023 H02I 109.5 . . ?
H02G C023 H02H 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C01E C024 H02T 109.5 . . ?
C01E C024 H02U 109.5 . . ?
C01E C024 H02W 109.5 . . ?
H02T C024 H02U 109.5 . . ?
H02T C024 H02W 109.5 . . ?
H02U C024 H02W 109.5 . . ?
C01O C025 H025 120.1 . . ?
C01O C025 C02M 119.9(3) . . ?
C02M C025 H025 120.1 . . ?
C018 C026 H02J 109.5 . . ?
C018 C026 H02K 109.5 . . ?
C018 C026 H02L 109.5 . . ?
H02J C026 H02K 109.5 . . ?
H02J C026 H02L 109.5 . . ?
H02K C026 H02L 109.5 . . ?
C037 C027 P005 122.6(3) . . ?
C037 C027 C03I 119.0(3) . . ?
C03I C027 P005 118.4(3) . . ?
C01L C028 C02D 117.3(2) . . ?
C01L C028 C032 121.0(2) . . ?
C02D C028 C032 121.7(2) . . ?
C01K C029 H02X 109.5 . . ?
C01K C029 H02Y 109.5 . . ?
C01K C029 H 109.5 . . ?
H02X C029 H02Y 109.5 . . ?
H02X C029 H 109.5 . . ?
H02Y C029 H 109.5 . . ?
C01M C02A H02 109.5 . . ?
C01M C02A HA 109.5 . . ?
C01M C02A HB 109.5 . . ?
H02 C02A HA 109.5 . . ?
H02 C02A HB 109.5 . . ?
HA C02A HB 109.5 . . ?
C01P C02B H1 109.5 . . ?
C01P C02B HC 109.5 . . ?
C01P C02B HD 109.5 . . ?
H1 C02B HC 109.5 . . ?
H1 C02B HD 109.5 . . ?
HC C02B HD 109.5 . . ?
C01O C02C H02M 120.2 . . ?
C01O C02C C02V 119.5(3) . . ?
C02V C02C H02M 120.2 . . ?
C01S C02D C028 118.0(2) . . ?
C01S C02D C034 120.3(3) . . ?
C028 C02D C034 121.7(3) . . ?
C02F C02E H02N 119.9 . . ?
C02F C02E C02L 120.2(3) . . ?
C02L C02E H02N 119.9 . . ?
C01X C02F H02O 119.7 . . ?
C02E C02F C01X 120.7(3) . . ?
C02E C02F H02O 119.7 . . ?
C01Q C02G H02P 120.0 . . ?
C02L C02G C01Q 120.0(3) . . ?
C02L C02G H02P 120.0 . . ?
C02U C02H H2 119.9 . . ?
C02Y C02H H2 119.9 . . ?
C02Y C02H C02U 120.2(3) . . ?
C02P C02I C02X 122.3(3) . . ?
C035 C02I C02P 117.4(4) . . ?
C035 C02I C02X 120.3(3) . . ?
C01T C02J H3 109.5 . . ?
C01T C02J HE 109.5 . . ?
C01T C02J HF 109.5 . . ?
H3 C02J HE 109.5 . . ?
H3 C02J HF 109.5 . . ?
HE C02J HF 109.5 . . ?
C01U C02K H4 120.1 . . ?
C01U C02K C02Y 119.8(3) . . ?
C02Y C02K H4 120.1 . . ?
C02E C02L C02G 120.1(3) . . ?
C02E C02L H02Q 120.0 . . ?
C02G C02L H02Q 120.0 . . ?
C025 C02M H02R 120.0 . . ?
C02O C02M C025 119.9(3) . . ?
C02O C02M H02R 120.0 . . ?
C01W C02N H5 120.0 . . ?
C01W C02N C03H 120.1(3) . . ?
C03H C02N H5 120.0 . . ?
C02M C02O H02S 119.7 . . ?
C02V C02O C02M 120.5(3) . . ?
C02V C02O H02S 119.7 . . ?
C02I C02P H9 119.9 . . ?
C03M C02P C02I 120.2(4) . . ?
C03M C02P H9 119.9 . . ?
C02S C02Q H12 115.9 . . ?
C02S C02Q C036 128.2(3) . . ?
C036 C02Q H12 115.9 . . ?
C01U C02R H6 120.0 . . ?
C02U C02R C01U 119.9(3) . . ?
C02U C02R H6 120.0 . . ?
C02Q C02S H13 119.2 . . ?
C02Q C02S C03V 121.5(3) . . ?
C03V C02S H13 119.2 . . ?
C02X C02T H10 119.3 . . ?
C02X C02T C03S 121.3(3) . . ?
C03S C02T H10 119.3 . . ?
C02H C02U C02R 120.1(3) . . ?
C02H C02U H7 120.0 . . ?
C02R C02U H7 120.0 . . ?
C02C C02V H02V 119.8 . . ?
C02O C02V C02C 120.3(3) . . ?
C02O C02V H02V 119.8 . . ?
C02I C02X H11 115.7 . . ?
C02T C02X C02I 128.6(3) . . ?
C02T C02X H11 115.7 . . ?
C02H C02Y C02K 120.6(3) . . ?
C02H C02Y H8 119.7 . . ?
C02K C02Y H8 119.7 . . ?
C01Z C02Z H02Z 120.1 . . ?
C01Z C02Z C03R 119.8(4) . . ?
C03R C02Z H02Z 120.1 . . ?
C03A C030 H030 121.7 . . ?
C03A C030 C03Q 116.6(4) . . ?
C03Q C030 H030 121.7 . . ?
C01W C031 H031 120.1 . . ?
C03U C031 C01W 119.8(4) . . ?
C03U C031 H031 120.1 . . ?
C028 C032 H03A 109.5 . . ?
C028 C032 H03B 109.5 . . ?
C028 C032 H03C 109.5 . . ?
H03A C032 H03B 109.5 . . ?
H03A C032 H03C 109.5 . . ?
H03B C032 H03C 109.5 . . ?
C03R C033 H033 119.8 . . ?
C03R C033 C03X 120.5(3) . . ?
C03X C033 H033 119.8 . . ?
C02D C034 H03D 109.5 . . ?
C02D C034 H03E 109.5 . . ?
C02D C034 H03F 109.5 . . ?
H03D C034 H03E 109.5 . . ?
H03D C034 H03F 109.5 . . ?
H03E C034 H03F 109.5 . . ?
C02I C035 H035 119.4 . . ?
C03K C035 C02I 121.2(3) . . ?
C03K C035 H035 119.4 . . ?
C03L C036 C02Q 122.7(4) . . ?
C03L C036 C03N 118.0(4) . . ?
C03N C036 C02Q 119.3(3) . . ?
C027 C037 H037 120.1 . . ?
C027 C037 C03P 119.7(4) . . ?
C03P C037 H037 120.1 . . ?
C03H C038 H038 119.8 . . ?
C03U C038 H038 119.8 . . ?
C03U C038 C03H 120.4(3) . . ?
C01Z C039 H039 120.2 . . ?
C01Z C039 C03X 119.6(4) . . ?
C03X C039 H039 120.2 . . ?
C030 C03A H03O 117.0 . . ?
C030 C03A C04B 126.0(4) . . ?
C04B C03A H03O 117.0 . . ?
C03Q C03D H03Q 119.4 . . ?
C03Q C03D C03T 121.1(4) . . ?
C03T C03D H03Q 119.4 . . ?
C03P C03E H03G 119.9 . . ?
C03W C03E H03G 119.9 . . ?
C03W C03E C03P 120.2(4) . . ?
C03G C03F H03Y 119.9 . . ?
C03G C03F C041 120.2(5) . . ?
C041 C03F H03Y 119.9 . . ?
C03F C03G C03Y 121.7(5) . . ?
C03F C03G C040 118.6(4) . . ?
C040 C03G C03Y 119.6(4) . . ?
C02N C03H H03H 120.0 . . ?
C038 C03H C02N 120.0(4) . . ?
C038 C03H H03H 120.0 . . ?
C027 C03I H03I 120.1 . . ?
C027 C03I C03W 119.7(4) . . ?
C03W C03I H03I 120.1 . . ?
C03K C03J H03J 120.0 . . ?
C03M C03J H03J 120.0 . . ?
C03M C03J C03K 119.9(4) . . ?
C035 C03K C03J 120.2(4) . . ?
C035 C03K H03K 119.9 . . ?
C03J C03K H03K 119.9 . . ?
C036 C03L H03L 119.5 . . ?
C03Z C03L C036 120.9(5) . . ?
C03Z C03L H03L 119.5 . . ?
C02P C03M H03M 119.5 . . ?
C03J C03M C02P 121.0(4) . . ?
C03J C03M H03M 119.5 . . ?
C036 C03N H03N 119.7 . . ?
C049 C03N C036 120.6(4) . . ?
C049 C03N H03N 119.7 . . ?
C042 C03O C04K 121.3(5) . . ?
C046 C03O C042 117.5(5) . . ?
C046 C03O C04K 121.2(5) . . ?
C037 C03P H03P 119.8 . . ?
C03E C03P C037 120.4(4) . . ?
C03E C03P H03P 119.8 . . ?
C03D C03Q C030 117.9(4) . . ?
C03D C03Q C04E 120.6(4) . . ?
C04E C03Q C030 121.4(4) . . ?
C02Z C03R H03R 119.8 . . ?
C033 C03R C02Z 120.3(4) . . ?
C033 C03R H03R 119.8 . . ?
O022 C03S C02T 127.1(4) . . ?
O022 C03S H03S 116.4 . . ?
C02T C03S H03S 116.4 . . ?
C03D C03T H03T 120.1 . . ?
C04B C03T C03D 119.8(5) . . ?
C04B C03T H03T 120.1 . . ?
C031 C03U H03U 119.6 . . ?
C038 C03U C031 120.9(4) . . ?
C038 C03U H03U 119.6 . . ?
C02S C03V H03V 117.6 . . ?
O02W C03V C02S 124.9(4) . . ?
O02W C03V H03V 117.6 . . ?
C03E C03W C03I 120.9(5) . . ?
C03E C03W H03W 119.6 . . ?
C03I C03W H03W 119.6 . . ?
C033 C03X C039 120.7(4) . . ?
C033 C03X H03X 119.7 . . ?
C039 C03X H03X 119.7 . . ?
C03G C03Y H03 115.2 . . ?
C044 C03Y C03G 129.7(5) . . ?
C044 C03Y H03 115.2 . . ?
C03L C03Z H03Z 119.7 . . ?
C045 C03Z C03L 120.5(4) . . ?
C045 C03Z H03Z 119.7 . . ?
C03G C040 H040 119.4 . . ?
C047 C040 C03G 121.2(5) . . ?
C047 C040 H040 119.4 . . ?
C03F C041 H041 119.9 . . ?
C04A C041 C03F 120.2(5) . . ?
C04A C041 H041 119.9 . . ?
C03O C042 H042 120.9 . . ?
C04D C042 C03O 118.1(4) . . ?
C04D C042 H042 120.9 . . ?
O03C C043 H043 117.4 . . ?
O03C C043 C044 125.3(6) . . ?
C044 C043 H043 117.4 . . ?
C03Y C044 C043 121.1(5) . . ?
C03Y C044 H044 119.5 . . ?
C043 C044 H044 119.5 . . ?
C03Z C045 H045 119.4 . . ?
C03Z C045 C049 121.1(5) . . ?
C049 C045 H045 119.4 . . ?
C03O C046 H046 119.8 . . ?
C04J C046 C03O 120.3(5) . . ?
C04J C046 H046 119.8 . . ?
C040 C047 H047 119.6 . . ?
C040 C047 C04A 120.7(6) . . ?
C04A C047 H047 119.6 . . ?
C03N C049 C045 118.7(5) . . ?
C03N C049 H049 120.6 . . ?
C045 C049 H049 120.6 . . ?
C041 C04A C047 119.0(5) . . ?
C041 C04A H04A 120.5 . . ?
C047 C04A H04A 120.5 . . ?
C03A C04B H04B 120.7 . . ?
C03T C04B C03A 118.5(4) . . ?
C03T C04B H04B 120.7 . . ?
C042 C04D H04D 119.7 . . ?
C04G C04D C042 120.5(6) . . ?
C04G C04D H04D 119.7 . . ?
C03Q C04E H04E 115.4 . . ?
C04F C04E C03Q 129.2(4) . . ?
C04F C04E H04E 115.4 . . ?
C04E C04F H04F 119.4 . . ?
C04E C04F C04H 121.3(4) . . ?
C04H C04F H04F 119.4 . . ?
C04D C04G H04G 119.8 . . ?
C04J C04G C04D 120.4(7) . . ?
C04J C04G H04G 119.8 . . ?
O03B C04H C04F 125.5(5) . . ?
O03B C04H H04H 117.3 . . ?
C04F C04H H04H 117.3 . . ?
C04K C04I H04I 118.6 . . ?
C04K C04I C04O 122.7(6) . . ?
C04O C04I H04I 118.6 . . ?
C046 C04J C04G 123.1(6) . . ?
C046 C04J H04J 118.4 . . ?
C04G C04J H04J 118.4 . . ?
C03O C04K H04K 115.4 . . ?
C04I C04K C03O 129.2(5) . . ?
C04I C04K H04K 115.4 . . ?
O048 C04O C04I 126.1(7) . . ?
O048 C04O H04O 116.9 . . ?
C04I C04O H04O 116.9 . . ?
C4 C1 H1A 121.0 . . ?
C5 C1 H1A 121.0 . . ?
C5 C1 C4 118.0(10) . . ?
C9 C4 C1 114.5(7) . . ?
C9 C4 C2 120.0 . . ?
C2 C4 C1 125.4(7) . . ?
C4 C9 H9A 120.0 . . ?
C11 C9 C4 120.0 . . ?
C11 C9 H9A 120.0 . . ?
C9 C11 H11A 120.0 . . ?
C9 C11 C14 120.0 . . ?
C14 C11 H11A 120.0 . . ?
C11 C14 H14 120.0 . . ?
C8 C14 C11 120.0 . . ?
C8 C14 H14 120.0 . . ?
C14 C8 H8A 120.0 . . ?
C14 C8 C2 120.0 . . ?
C2 C8 H8A 120.0 . . ?
C4 C2 H2A 120.0 . . ?
C8 C2 C4 120.0 . . ?
C8 C2 H2A 120.0 . . ?
C1 C5 H5A 123.8 . . ?
C1 C5 C7 112.5(11) . . ?
C7 C5 H5A 123.8 . . ?
C5 C7 H7A 113.6 . . ?
O6 C7 C5 132.7(10) . . ?
O6 C7 H7A 113.6 . . ?
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 O008 1.5869(17) . ?
P001 O00G 1.5913(17) . ?
P001 O00J 1.4601(18) . ?
P001 C01O 1.779(2) . ?
P002 O009 1.5914(17) . ?
P002 O00H 1.5881(18) . ?
P002 O00K 1.4611(19) . ?
P002 C01Q 1.768(2) . ?
P003 O00D 1.5925(18) . ?
P003 O00F 1.5840(17) . ?
P003 O00M 1.461(2) . ?
P003 C01U 1.778(3) . ?
P004 O007 1.5895(17) . ?
P004 O00A 1.5903(17) . ?
P004 O00L 1.4572(19) . ?
P004 C01W 1.774(3) . ?
P005 O00C 1.5905(18) . ?
P005 O00I 1.5861(19) . ?
P005 O00N 1.457(2) . ?
P005 C027 1.775(3) . ?
P006 O00B 1.5846(18) . ?
P006 O00E 1.5879(19) . ?
P006 O00O 1.463(2) . ?
P006 C01Z 1.775(3) . ?
O007 C00Q 1.413(3) . ?
O008 C00V 1.415(3) . ?
O009 C00P 1.410(3) . ?
O00A C014 1.414(3) . ?
O00B C00X 1.410(3) . ?
O00C C00Y 1.413(3) . ?
O00D C00U 1.411(3) . ?
O00E C01S 1.415(3) . ?
O00F C017 1.419(3) . ?
O00G C011 1.418(3) . ?
O00H C01L 1.417(3) . ?
O00I C01J 1.416(3) . ?
C00P C010 1.395(3) . ?
C00P C01H 1.383(3) . ?
C00Q C015 1.391(3) . ?
C00Q C01M 1.385(3) . ?
C00R C00V 1.399(3) . ?
C00R C010 1.402(3) . ?
C00R C012 1.520(3) . ?
C00S C00T 1.404(3) . ?
C00S C00X 1.393(3) . ?
C00S C01F 1.528(3) . ?
C00T C011 1.394(3) . ?
C00T C012 1.521(3) . ?
C00U C016 1.394(3) . ?
C00U C01E 1.390(3) . ?
C00V C01A 1.386(3) . ?
C00W C019 1.404(3) . ?
C00W C01C 1.527(3) . ?
C00W C01L 1.396(3) . ?
C00X C018 1.387(3) . ?
C00Y C013 1.395(3) . ?
C00Y C01P 1.388(4) . ?
C00Z C014 1.397(3) . ?
C00Z C01N 1.519(3) . ?
C00Z C01R 1.409(3) . ?
C010 C01C 1.523(3) . ?
C011 C01G 1.386(3) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 C016 1.405(3) . ?
C013 C01D 1.523(3) . ?
C014 C01I 1.389(3) . ?
C015 C01B 1.408(3) . ?
C015 C01N 1.526(3) . ?
C016 C01V 1.523(3) . ?
C017 C01B 1.391(3) . ?
C017 C01K 1.391(3) . ?
C018 C01G 1.399(3) . ?
C018 C026 1.504(3) . ?
C019 C01F 1.520(3) . ?
C019 C01S 1.396(3) . ?
C01A C01H 1.406(3) . ?
C01A C023 1.506(3) . ?
C01B C01V 1.521(3) . ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
C01D H01G 0.9900 . ?
C01D H01H 0.9900 . ?
C01D C01R 1.520(3) . ?
C01E C01P 1.403(3) . ?
C01E C024 1.506(3) . ?
C01F H01E 0.9900 . ?
C01F H01F 0.9900 . ?
C01G C020 1.507(3) . ?
C01H C021 1.504(3) . ?
C01I C01T 1.397(3) . ?
C01I C01Y 1.505(3) . ?
C01J C01R 1.397(3) . ?
C01J C01T 1.384(3) . ?
C01K C01M 1.401(3) . ?
C01K C029 1.507(4) . ?
C01L C028 1.384(4) . ?
C01M C02A 1.505(3) . ?
C01N H01I 0.9900 . ?
C01N H01J 0.9900 . ?
C01O C025 1.383(4) . ?
C01O C02C 1.386(4) . ?
C01P C02B 1.504(4) . ?
C01Q C01X 1.387(4) . ?
C01Q C02G 1.397(4) . ?
C01S C02D 1.385(4) . ?
C01T C02J 1.512(4) . ?
C01U C02K 1.381(4) . ?
C01U C02R 1.387(4) . ?
C01V H01K 0.9900 . ?
C01V H01L 0.9900 . ?
C01W C02N 1.375(4) . ?
C01W C031 1.386(4) . ?
C01X H01X 0.9500 . ?
C01X C02F 1.380(4) . ?
C01Y H01M 0.9800 . ?
C01Y H01N 0.9800 . ?
C01Y H01O 0.9800 . ?
C01Z C02Z 1.375(5) . ?
C01Z C039 1.379(4) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
O022 C03S 1.207(5) . ?
C023 H02G 0.9800 . ?
C023 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C024 H02T 0.9800 . ?
C024 H02U 0.9800 . ?
C024 H02W 0.9800 . ?
C025 H025 0.9500 . ?
C025 C02M 1.390(4) . ?
C026 H02J 0.9800 . ?
C026 H02K 0.9800 . ?
C026 H02L 0.9800 . ?
C027 C037 1.377(5) . ?
C027 C03I 1.380(5) . ?
C028 C02D 1.396(4) . ?
C028 C032 1.514(4) . ?
C029 H02X 0.9800 . ?
C029 H02Y 0.9800 . ?
C029 H 0.9800 . ?
C02A H02 0.9800 . ?
C02A HA 0.9800 . ?
C02A HB 0.9800 . ?
C02B H1 0.9800 . ?
C02B HC 0.9800 . ?
C02B HD 0.9800 . ?
C02C H02M 0.9500 . ?
C02C C02V 1.388(4) . ?
C02D C034 1.511(4) . ?
C02E H02N 0.9500 . ?
C02E C02F 1.370(5) . ?
C02E C02L 1.373(5) . ?
C02F H02O 0.9500 . ?
C02G H02P 0.9500 . ?
C02G C02L 1.382(4) . ?
C02H H2 0.9500 . ?
C02H C02U 1.375(5) . ?
C02H C02Y 1.358(5) . ?
C02I C02P 1.412(5) . ?
C02I C02X 1.461(5) . ?
C02I C035 1.394(5) . ?
C02J H3 0.9800 . ?
C02J HE 0.9800 . ?
C02J HF 0.9800 . ?
C02K H4 0.9500 . ?
C02K C02Y 1.389(4) . ?
C02L H02Q 0.9500 . ?
C02M H02R 0.9500 . ?
C02M C02O 1.371(5) . ?
C02N H5 0.9500 . ?
C02N C03H 1.386(4) . ?
C02O H02S 0.9500 . ?
C02O C02V 1.368(5) . ?
C02P H9 0.9500 . ?
C02P C03M 1.367(6) . ?
C02Q H12 0.9500 . ?
C02Q C02S 1.348(5) . ?
C02Q C036 1.437(5) . ?
C02R H6 0.9500 . ?
C02R C02U 1.386(5) . ?
C02S H13 0.9500 . ?
C02S C03V 1.432(6) . ?
C02T H10 0.9500 . ?
C02T C02X 1.313(5) . ?
C02T C03S 1.440(6) . ?
C02U H7 0.9500 . ?
C02V H02V 0.9500 . ?
O02W C03V 1.203(5) . ?
C02X H11 0.9500 . ?
C02Y H8 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C03R 1.393(5) . ?
C030 H030 0.9500 . ?
C030 C03A 1.348(6) . ?
C030 C03Q 1.449(5) . ?
C031 H031 0.9500 . ?
C031 C03U 1.380(5) . ?
C032 H03A 0.9800 . ?
C032 H03B 0.9800 . ?
C032 H03C 0.9800 . ?
C033 H033 0.9500 . ?
C033 C03R 1.345(7) . ?
C033 C03X 1.350(6) . ?
C034 H03D 0.9800 . ?
C034 H03E 0.9800 . ?
C034 H03F 0.9800 . ?
C035 H035 0.9500 . ?
C035 C03K 1.367(6) . ?
C036 C03L 1.394(5) . ?
C036 C03N 1.400(6) . ?
C037 H037 0.9500 . ?
C037 C03P 1.389(5) . ?
C038 H038 0.9500 . ?
C038 C03H 1.362(6) . ?
C038 C03U 1.342(7) . ?
C039 H039 0.9500 . ?
C039 C03X 1.386(5) . ?
C03A H03O 0.9500 . ?
C03A C04B 1.352(6) . ?
O03B C04H 1.213(6) . ?
O03C C043 1.212(6) . ?
C03D H03Q 0.9500 . ?
C03D C03Q 1.374(5) . ?
C03D C03T 1.420(6) . ?
C03E H03G 0.9500 . ?
C03E C03P 1.357(7) . ?
C03E C03W 1.340(7) . ?
C03F H03Y 0.9500 . ?
C03F C03G 1.379(6) . ?
C03F C041 1.401(7) . ?
C03G C03Y 1.466(6) . ?
C03G C040 1.383(7) . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03I C03W 1.387(5) . ?
C03J H03J 0.9500 . ?
C03J C03K 1.375(5) . ?
C03J C03M 1.364(6) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03L C03Z 1.366(7) . ?
C03M H03M 0.9500 . ?
C03N H03N 0.9500 . ?
C03N C049 1.385(6) . ?
C03O C042 1.422(7) . ?
C03O C046 1.388(7) . ?
C03O C04K 1.433(7) . ?
C03P H03P 0.9500 . ?
C03Q C04E 1.410(6) . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03T C04B 1.342(6) . ?
C03U H03U 0.9500 . ?
C03V H03V 0.9500 . ?
C03W H03W 0.9500 . ?
C03X H03X 0.9500 . ?
C03Y H03 0.9500 . ?
C03Y C044 1.335(6) . ?
C03Z H03Z 0.9500 . ?
C03Z C045 1.347(8) . ?
C040 H040 0.9500 . ?
C040 C047 1.353(7) . ?
C041 H041 0.9500 . ?
C041 C04A 1.365(7) . ?
C042 H042 0.9500 . ?
C042 C04D 1.372(8) . ?
C043 H043 0.9500 . ?
C043 C044 1.441(6) . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C045 C049 1.393(6) . ?
C046 H046 0.9500 . ?
C046 C04J 1.309(9) . ?
C047 H047 0.9500 . ?
C047 C04A 1.394(8) . ?
O048 C04O 1.224(9) . ?
C049 H049 0.9500 . ?
C04A H04A 0.9500 . ?
C04B H04B 0.9500 . ?
C04D H04D 0.9500 . ?
C04D C04G 1.345(8) . ?
C04E H04E 0.9500 . ?
C04E C04F 1.346(6) . ?
C04F H04F 0.9500 . ?
C04F C04H 1.438(6) . ?
C04G H04G 0.9500 . ?
C04G C04J 1.313(9) . ?
C04H H04H 0.9500 . ?
C04I H04I 0.9500 . ?
C04I C04K 1.368(7) . ?
C04I C04O 1.445(10) . ?
C04J H04J 0.9500 . ?
C04K H04K 0.9500 . ?
C04O H04O 0.9500 . ?
C1 H1A 0.9500 . ?
C1 C4 1.438(11) . ?
C1 C5 1.302(11) . ?
C4 C9 1.3900 . ?
C4 C2 1.3900 . ?
C9 H9A 0.9500 . ?
C9 C11 1.3900 . ?
C11 H11A 0.9500 . ?
C11 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C8 1.3900 . ?
C8 H8A 0.9500 . ?
C8 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C7 1.485(12) . ?
O6 C7 1.393(10) . ?
C7 H7A 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 O008 C00V C00R 85.6(2) . . . . ?
P001 O008 C00V C01A -98.3(2) . . . . ?
P001 O00G C011 C00T -86.7(2) . . . . ?
P001 O00G C011 C01G 96.9(2) . . . . ?
P001 C01O C025 C02M -179.1(2) . . . . ?
P001 C01O C02C C02V 178.9(2) . . . . ?
P002 O009 C00P C010 -83.4(2) . . . . ?
P002 O009 C00P C01H 101.8(2) . . . . ?
P002 O00H C01L C00W 80.9(3) . . . . ?
P002 O00H C01L C028 -102.8(2) . . . . ?
P002 C01Q C01X C02F 173.0(2) . . . . ?
P002 C01Q C02G C02L -173.3(2) . . . . ?
P003 O00D C00U C016 82.9(3) . . . . ?
P003 O00D C00U C01E -103.0(2) . . . . ?
P003 O00F C017 C01B -82.1(2) . . . . ?
P003 O00F C017 C01K 101.8(2) . . . . ?
P003 C01U C02K C02Y -173.5(3) . . . . ?
P003 C01U C02R C02U 173.6(2) . . . . ?
P004 O007 C00Q C015 83.3(2) . . . . ?
P004 O007 C00Q C01M -101.6(2) . . . . ?
P004 O00A C014 C00Z -82.9(2) . . . . ?
P004 O00A C014 C01I 103.1(2) . . . . ?
P004 C01W C02N C03H 177.7(3) . . . . ?
P004 C01W C031 C03U -178.4(3) . . . . ?
P005 O00C C00Y C013 -86.0(3) . . . . ?
P005 O00C C00Y C01P 98.7(2) . . . . ?
P005 O00I C01J C01R 86.0(3) . . . . ?
P005 O00I C01J C01T -98.9(2) . . . . ?
P005 C027 C037 C03P 179.3(3) . . . . ?
P005 C027 C03I C03W -179.2(3) . . . . ?
P006 O00B C00X C00S 80.9(3) . . . . ?
P006 O00B C00X C018 -104.6(2) . . . . ?
P006 O00E C01S C019 -80.1(3) . . . . ?
P006 O00E C01S C02D 103.0(3) . . . . ?
P006 C01Z C02Z C03R 179.1(3) . . . . ?
P006 C01Z C039 C03X -178.9(3) . . . . ?
O007 P004 O00A C014 89.67(18) . . . . ?
O007 P004 C01W C02N 28.1(3) . . . . ?
O007 P004 C01W C031 -153.0(2) . . . . ?
O007 C00Q C015 C01B 174.17(19) . . . . ?
O007 C00Q C015 C01N -2.1(3) . . . . ?
O007 C00Q C01M C01K -173.6(2) . . . . ?
O007 C00Q C01M C02A 5.3(4) . . . . ?
O008 P001 O00G C011 89.50(17) . . . . ?
O008 P001 C01O C025 -130.2(2) . . . . ?
O008 P001 C01O C02C 50.8(2) . . . . ?
O008 C00V C01A C01H -172.6(2) . . . . ?
O008 C00V C01A C023 6.0(3) . . . . ?
O009 P002 O00H C01L -92.87(18) . . . . ?
O009 P002 C01Q C01X -74.8(2) . . . . ?
O009 P002 C01Q C02G 99.3(2) . . . . ?
O009 C00P C010 C00R -170.61(19) . . . . ?
O009 C00P C010 C01C 6.2(3) . . . . ?
O009 C00P C01H C01A 169.6(2) . . . . ?
O009 C00P C01H C021 -11.2(3) . . . . ?
O00A P004 O007 C00Q -91.04(18) . . . . ?
O00A P004 C01W C02N -79.3(3) . . . . ?
O00A P004 C01W C031 99.7(2) . . . . ?
O00A C014 C01I C01T 168.3(2) . . . . ?
O00A C014 C01I C01Y -12.0(3) . . . . ?
O00B P006 O00E C01S 94.51(19) . . . . ?
O00B P006 C01Z C02Z -103.4(3) . . . . ?
O00B P006 C01Z C039 75.0(3) . . . . ?
O00B C00X C018 C01G -169.3(2) . . . . ?
O00B C00X C018 C026 10.6(3) . . . . ?
O00C P005 O00I C01J -87.50(19) . . . . ?
O00C P005 C027 C037 -47.5(3) . . . . ?
O00C P005 C027 C03I 132.3(3) . . . . ?
O00C C00Y C013 C016 -170.85(19) . . . . ?
O00C C00Y C013 C01D 7.1(3) . . . . ?
O00C C00Y C01P C01E 172.5(2) . . . . ?
O00C C00Y C01P C02B -6.5(4) . . . . ?
O00D P003 O00F C017 90.76(18) . . . . ?
O00D P003 C01U C02K 80.7(2) . . . . ?
O00D P003 C01U C02R -94.7(2) . . . . ?
O00D C00U C016 C013 170.49(19) . . . . ?
O00D C00U C016 C01V -6.0(3) . . . . ?
O00D C00U C01E C01P -169.0(2) . . . . ?
O00D C00U C01E C024 10.6(3) . . . . ?
O00E P006 O00B C00X -93.82(19) . . . . ?
O00E P006 C01Z C02Z 148.9(3) . . . . ?
O00E P006 C01Z C039 -32.7(3) . . . . ?
O00E C01S C02D C028 176.6(3) . . . . ?
O00E C01S C02D C034 -3.2(4) . . . . ?
O00F P003 O00D C00U -90.65(19) . . . . ?
O00F P003 C01U C02K -26.8(3) . . . . ?
O00F P003 C01U C02R 157.8(2) . . . . ?
O00F C017 C01B C015 -174.49(19) . . . . ?
O00F C017 C01B C01V 1.1(3) . . . . ?
O00F C017 C01K C01M 175.3(2) . . . . ?
O00F C017 C01K C029 -3.1(4) . . . . ?
O00G P001 O008 C00V -89.00(18) . . . . ?
O00G P001 C01O C025 122.3(2) . . . . ?
O00G P001 C01O C02C -56.7(2) . . . . ?
O00G C011 C01G C018 174.8(2) . . . . ?
O00G C011 C01G C020 -3.7(3) . . . . ?
O00H P002 O009 C00P 93.15(18) . . . . ?
O00H P002 C01Q C01X 32.3(2) . . . . ?
O00H P002 C01Q C02G -153.7(2) . . . . ?
O00H C01L C028 C02D -177.4(3) . . . . ?
O00H C01L C028 C032 0.8(4) . . . . ?
O00I P005 O00C C00Y 87.41(19) . . . . ?
O00I P005 C027 C037 60.0(3) . . . . ?
O00I P005 C027 C03I -120.2(3) . . . . ?
O00I C01J C01R C00Z 171.0(2) . . . . ?
O00I C01J C01R C01D -6.7(3) . . . . ?
O00I C01J C01T C01I -173.1(2) . . . . ?
O00I C01J C01T C02J 5.1(4) . . . . ?
O00J P001 O008 C00V 37.2(2) . . . . ?
O00J P001 O00G C011 -37.1(2) . . . . ?
O00J P001 C01O C025 -3.5(3) . . . . ?
O00J P001 C01O C02C 177.5(2) . . . . ?
O00K P002 O009 C00P -32.4(2) . . . . ?
O00K P002 O00H C01L 32.3(2) . . . . ?
O00K P002 C01Q C01X 160.2(2) . . . . ?
O00K P002 C01Q C02G -25.7(3) . . . . ?
O00L P004 O007 C00Q 35.0(2) . . . . ?
O00L P004 O00A C014 -37.0(2) . . . . ?
O00L P004 C01W C02N 155.5(2) . . . . ?
O00L P004 C01W C031 -25.6(3) . . . . ?
O00M P003 O00D C00U 36.0(2) . . . . ?
O00M P003 O00F C017 -35.3(2) . . . . ?
O00M P003 C01U C02K -154.8(2) . . . . ?
O00M P003 C01U C02R 29.8(3) . . . . ?
O00N P005 O00C C00Y -39.5(2) . . . . ?
O00N P005 O00I C01J 39.4(2) . . . . ?
O00N P005 C027 C037 -173.7(2) . . . . ?
O00N P005 C027 C03I 6.0(3) . . . . ?
O00O P006 O00B C00X 31.9(2) . . . . ?
O00O P006 O00E C01S -31.2(2) . . . . ?
O00O P006 C01Z C02Z 22.1(3) . . . . ?
O00O P006 C01Z C039 -159.5(3) . . . . ?
C00P C010 C01C C00W 84.8(3) . . . . ?
C00Q C015 C01B C017 -0.6(3) . . . . ?
C00Q C015 C01B C01V -176.1(2) . . . . ?
C00Q C015 C01N C00Z -90.4(3) . . . . ?
C00R C00V C01A C01H 3.3(4) . . . . ?
C00R C00V C01A C023 -178.2(2) . . . . ?
C00R C010 C01C C00W -98.6(3) . . . . ?
C00S C00T C011 O00G -172.70(19) . . . . ?
C00S C00T C011 C01G 3.3(3) . . . . ?
C00S C00T C012 C00R -91.5(3) . . . . ?
C00S C00X C018 C01G 4.8(4) . . . . ?
C00S C00X C018 C026 -175.3(2) . . . . ?
C00T C00S C00X O00B 171.21(19) . . . . ?
C00T C00S C00X C018 -2.8(4) . . . . ?
C00T C00S C01F C019 99.2(3) . . . . ?
C00T C011 C01G C018 -1.3(4) . . . . ?
C00T C011 C01G C020 -179.8(2) . . . . ?
C00U C016 C01V C01B -85.6(3) . . . . ?
C00U C01E C01P C00Y -1.9(3) . . . . ?
C00U C01E C01P C02B 177.1(2) . . . . ?
C00V C00R C010 C00P 0.9(3) . . . . ?
C00V C00R C010 C01C -175.7(2) . . . . ?
C00V C00R C012 C00T -87.2(2) . . . . ?
C00V C01A C01H C00P 1.3(3) . . . . ?
C00V C01A C01H C021 -178.0(2) . . . . ?
C00W C019 C01F C00S -92.9(3) . . . . ?
C00W C019 C01S O00E -176.9(2) . . . . ?
C00W C019 C01S C02D -0.3(4) . . . . ?
C00W C01L C028 C02D -1.4(4) . . . . ?
C00W C01L C028 C032 176.8(3) . . . . ?
C00X C00S C00T C011 -1.3(3) . . . . ?
C00X C00S C00T C012 179.6(2) . . . . ?
C00X C00S C01F C019 -85.5(3) . . . . ?
C00X C018 C01G C011 -2.7(3) . . . . ?
C00X C018 C01G C020 175.9(2) . . . . ?
C00Y C013 C016 C00U -1.2(3) . . . . ?
C00Y C013 C016 C01V 175.1(2) . . . . ?
C00Y C013 C01D C01R 87.9(3) . . . . ?
C00Z C014 C01I C01T -5.2(4) . . . . ?
C00Z C014 C01I C01Y 174.5(2) . . . . ?
C010 C00P C01H C01A -4.8(4) . . . . ?
C010 C00P C01H C021 174.4(2) . . . . ?
C010 C00R C00V O008 171.34(19) . . . . ?
C010 C00R C00V C01A -4.4(3) . . . . ?
C010 C00R C012 C00T 94.5(3) . . . . ?
C011 C00T C012 C00R 89.4(3) . . . . ?
C012 C00R C00V O008 -7.1(3) . . . . ?
C012 C00R C00V C01A 177.1(2) . . . . ?
C012 C00R C010 C00P 179.3(2) . . . . ?
C012 C00R C010 C01C 2.7(3) . . . . ?
C012 C00T C011 O00G 6.4(3) . . . . ?
C012 C00T C011 C01G -177.6(2) . . . . ?
C013 C00Y C01P C01E -2.3(4) . . . . ?
C013 C00Y C01P C02B 178.7(2) . . . . ?
C013 C016 C01V C01B 98.1(3) . . . . ?
C013 C01D C01R C00Z 94.3(3) . . . . ?
C013 C01D C01R C01J -88.2(3) . . . . ?
C014 C00Z C01N C015 85.9(3) . . . . ?
C014 C00Z C01R C01D 178.9(2) . . . . ?
C014 C00Z C01R C01J 1.3(3) . . . . ?
C014 C01I C01T C01J 2.7(3) . . . . ?
C014 C01I C01T C02J -175.5(2) . . . . ?
C015 C00Q C01M C01K 1.2(4) . . . . ?
C015 C00Q C01M C02A -179.9(2) . . . . ?
C015 C01B C01V C016 -93.0(3) . . . . ?
C016 C00U C01E C01P 4.7(4) . . . . ?
C016 C00U C01E C024 -175.7(2) . . . . ?
C016 C013 C01D C01R -94.3(3) . . . . ?
C017 C01B C01V C016 91.6(3) . . . . ?
C017 C01K C01M C00Q -0.7(4) . . . . ?
C017 C01K C01M C02A -179.6(2) . . . . ?
C019 C00W C01C C010 91.7(3) . . . . ?
C019 C00W C01L O00H 176.9(2) . . . . ?
C019 C00W C01L C028 1.0(4) . . . . ?
C019 C01S C02D C028 -0.1(5) . . . . ?
C019 C01S C02D C034 -179.9(3) . . . . ?
C01B C015 C01N C00Z 93.6(3) . . . . ?
C01B C017 C01K C01M -0.5(4) . . . . ?
C01B C017 C01K C029 -178.9(2) . . . . ?
C01C C00W C019 C01F 0.4(3) . . . . ?
C01C C00W C019 C01S 175.6(2) . . . . ?
C01C C00W C01L O00H 1.0(3) . . . . ?
C01C C00W C01L C028 -174.8(3) . . . . ?
C01D C013 C016 C00U -179.1(2) . . . . ?
C01D C013 C016 C01V -2.7(3) . . . . ?
C01E C00U C016 C013 -3.0(4) . . . . ?
C01E C00U C016 C01V -179.6(2) . . . . ?
C01F C00S C00T C011 174.1(2) . . . . ?
C01F C00S C00T C012 -5.0(3) . . . . ?
C01F C00S C00X O00B -4.3(3) . . . . ?
C01F C00S C00X C018 -178.3(2) . . . . ?
C01F C019 C01S O00E -1.5(4) . . . . ?
C01F C019 C01S C02D 175.1(3) . . . . ?
C01H C00P C010 C00R 3.7(3) . . . . ?
C01H C00P C010 C01C -179.5(2) . . . . ?
C01K C017 C01B C015 1.2(4) . . . . ?
C01K C017 C01B C01V 176.8(2) . . . . ?
C01L C00W C019 C01F -175.4(2) . . . . ?
C01L C00W C019 C01S -0.2(3) . . . . ?
C01L C00W C01C C010 -92.7(3) . . . . ?
C01L C028 C02D C01S 0.9(4) . . . . ?
C01L C028 C02D C034 -179.3(3) . . . . ?
C01M C00Q C015 C01B -0.5(4) . . . . ?
C01M C00Q C015 C01N -176.8(2) . . . . ?
C01N C00Z C014 O00A 6.2(3) . . . . ?
C01N C00Z C014 C01I 179.6(2) . . . . ?
C01N C00Z C01R C01D 2.5(3) . . . . ?
C01N C00Z C01R C01J -175.1(2) . . . . ?
C01N C015 C01B C017 175.5(2) . . . . ?
C01N C015 C01B C01V 0.0(3) . . . . ?
C01O P001 O008 C00V 164.53(18) . . . . ?
C01O P001 O00G C011 -163.95(17) . . . . ?
C01O C025 C02M C02O -0.1(5) . . . . ?
C01O C02C C02V C02O 0.4(5) . . . . ?
C01P C00Y C013 C016 4.0(4) . . . . ?
C01P C00Y C013 C01D -178.1(2) . . . . ?
C01Q P002 O009 C00P -159.71(18) . . . . ?
C01Q P002 O00H C01L 161.97(18) . . . . ?
C01Q C01X C02F C02E 0.0(5) . . . . ?
C01Q C02G C02L C02E 0.0(5) . . . . ?
C01R C00Z C014 O00A -170.25(19) . . . . ?
C01R C00Z C014 C01I 3.2(4) . . . . ?
C01R C00Z C01N C015 -97.9(3) . . . . ?
C01R C01J C01T C01I 1.7(4) . . . . ?
C01R C01J C01T C02J 179.8(2) . . . . ?
C01S C019 C01F C00S 92.0(3) . . . . ?
C01T C01J C01R C00Z -3.7(4) . . . . ?
C01T C01J C01R C01D 178.6(2) . . . . ?
C01U P003 O00D C00U 162.52(19) . . . . ?
C01U P003 O00F C017 -164.62(18) . . . . ?
C01U C02K C02Y C02H -0.6(5) . . . . ?
C01U C02R C02U C02H 0.7(5) . . . . ?
C01W P004 O007 C00Q 163.59(18) . . . . ?
C01W P004 O00A C014 -164.19(19) . . . . ?
C01W C02N C03H C038 1.0(6) . . . . ?
C01W C031 C03U C038 0.3(6) . . . . ?
C01X C01Q C02G C02L 1.0(4) . . . . ?
C01Y C01I C01T C01J -177.1(2) . . . . ?
C01Y C01I C01T C02J 4.8(4) . . . . ?
C01Z P006 O00B C00X 158.42(19) . . . . ?
C01Z P006 O00E C01S -158.96(19) . . . . ?
C01Z C02Z C03R C033 -0.3(7) . . . . ?
C01Z C039 C03X C033 -0.1(6) . . . . ?
C023 C01A C01H C00P -177.3(2) . . . . ?
C023 C01A C01H C021 3.5(4) . . . . ?
C024 C01E C01P C00Y 178.5(2) . . . . ?
C024 C01E C01P C02B -2.5(4) . . . . ?
C025 C01O C02C C02V -0.1(4) . . . . ?
C025 C02M C02O C02V 0.4(5) . . . . ?
C026 C018 C01G C011 177.4(2) . . . . ?
C026 C018 C01G C020 -4.0(4) . . . . ?
C027 P005 O00C C00Y -167.0(2) . . . . ?
C027 P005 O00I C01J 166.9(2) . . . . ?
C027 C037 C03P C03E 0.0(6) . . . . ?
C027 C03I C03W C03E -0.3(6) . . . . ?
C029 C01K C01M C00Q 177.7(2) . . . . ?
C029 C01K C01M C02A -1.2(4) . . . . ?
C02C C01O C025 C02M 0.0(4) . . . . ?
C02F C02E C02L C02G -1.0(5) . . . . ?
C02G C01Q C01X C02F -1.0(4) . . . . ?
C02I C02P C03M C03J -1.4(6) . . . . ?
C02I C035 C03K C03J 0.6(6) . . . . ?
C02K C01U C02R C02U -1.9(5) . . . . ?
C02L C02E C02F C01X 1.0(5) . . . . ?
C02M C02O C02V C02C -0.6(5) . . . . ?
C02N C01W C031 C03U 0.6(5) . . . . ?
C02P C02I C02X C02T 6.1(6) . . . . ?
C02P C02I C035 C03K -1.5(5) . . . . ?
C02Q C02S C03V O02W 174.8(5) . . . . ?
C02Q C036 C03L C03Z -177.8(3) . . . . ?
C02Q C036 C03N C049 178.5(3) . . . . ?
C02R C01U C02K C02Y 1.9(5) . . . . ?
C02S C02Q C036 C03L 5.1(6) . . . . ?
C02S C02Q C036 C03N -174.2(4) . . . . ?
C02U C02H C02Y C02K -0.6(5) . . . . ?
C02X C02I C02P C03M -177.3(3) . . . . ?
C02X C02I C035 C03K 177.7(3) . . . . ?
C02X C02T C03S O022 179.7(5) . . . . ?
C02Y C02H C02U C02R 0.5(5) . . . . ?
C02Z C01Z C039 C03X -0.5(5) . . . . ?
C030 C03A C04B C03T 1.2(6) . . . . ?
C030 C03Q C04E C04F 3.7(8) . . . . ?
C031 C01W C02N C03H -1.2(5) . . . . ?
C032 C028 C02D C01S -177.3(3) . . . . ?
C032 C028 C02D C034 2.5(5) . . . . ?
C035 C02I C02P C03M 1.9(5) . . . . ?
C035 C02I C02X C02T -173.0(4) . . . . ?
C036 C02Q C02S C03V -178.9(4) . . . . ?
C036 C03L C03Z C045 -1.8(6) . . . . ?
C036 C03N C049 C045 0.4(6) . . . . ?
C037 C027 C03I C03W 0.6(5) . . . . ?
C039 C01Z C02Z C03R 0.7(5) . . . . ?
C03A C030 C03Q C03D 0.4(5) . . . . ?
C03A C030 C03Q C04E -176.1(4) . . . . ?
O03C C043 C044 C03Y -178.0(5) . . . . ?
C03D C03Q C04E C04F -172.7(5) . . . . ?
C03D C03T C04B C03A -3.2(6) . . . . ?
C03F C03G C03Y C044 11.9(6) . . . . ?
C03F C03G C040 C047 -2.2(6) . . . . ?
C03F C041 C04A C047 -0.7(7) . . . . ?
C03G C03F C041 C04A -0.5(7) . . . . ?
C03G C03Y C044 C043 175.2(4) . . . . ?
C03G C040 C047 C04A 1.0(7) . . . . ?
C03H C038 C03U C031 -0.5(7) . . . . ?
C03I C027 C037 C03P -0.4(5) . . . . ?
C03K C03J C03M C02P 0.4(6) . . . . ?
C03L C036 C03N C049 -0.8(5) . . . . ?
C03L C03Z C045 C049 1.4(7) . . . . ?
C03M C03J C03K C035 -0.1(6) . . . . ?
C03N C036 C03L C03Z 1.4(5) . . . . ?
C03O C042 C04D C04G 0.5(8) . . . . ?
C03O C046 C04J C04G -0.4(9) . . . . ?
C03P C03E C03W C03I -0.1(6) . . . . ?
C03Q C030 C03A C04B 0.2(6) . . . . ?
C03Q C03D C03T C04B 3.9(6) . . . . ?
C03Q C04E C04F C04H 176.0(5) . . . . ?
C03R C033 C03X C039 0.5(7) . . . . ?
C03S C02T C02X C02I 179.8(4) . . . . ?
C03T C03D C03Q C030 -2.4(6) . . . . ?
C03T C03D C03Q C04E 174.1(4) . . . . ?
C03U C038 C03H C02N -0.2(6) . . . . ?
C03W C03E C03P C037 0.3(6) . . . . ?
C03X C033 C03R C02Z -0.3(7) . . . . ?
C03Y C03G C040 C047 175.2(4) . . . . ?
C03Z C045 C049 C03N -0.7(7) . . . . ?
C040 C03G C03Y C044 -165.5(4) . . . . ?
C040 C047 C04A C041 0.5(7) . . . . ?
C041 C03F C03G C03Y -175.5(4) . . . . ?
C041 C03F C03G C040 1.9(6) . . . . ?
C042 C03O C046 C04J 0.1(7) . . . . ?
C042 C03O C04K C04I 172.7(5) . . . . ?
C042 C04D C04G C04J -0.8(9) . . . . ?
C046 C03O C042 C04D -0.1(6) . . . . ?
C046 C03O C04K C04I -4.0(8) . . . . ?
C04D C04G C04J C046 0.8(9) . . . . ?
C04E C04F C04H O03B -175.6(6) . . . . ?
C04K C03O C042 C04D -177.0(5) . . . . ?
C04K C03O C046 C04J 176.9(5) . . . . ?
C04K C04I C04O O048 179.9(8) . . . . ?
C04O C04I C04K C03O -178.3(6) . . . . ?
C1 C4 C9 C11 -175.7(5) . . . . ?
C1 C4 C2 C8 175.2(5) . . . . ?
C1 C5 C7 O6 -174.3(8) . . . . ?
C4 C1 C5 C7 179.2(6) . . . . ?
C4 C9 C11 C14 0.0 . . . . ?
C9 C4 C2 C8 0.0 . . . . ?
C9 C11 C14 C8 0.0 . . . . ?
C11 C14 C8 C2 0.0 . . . . ?
C14 C8 C2 C4 0.0 . . . . ?
C2 C4 C9 C11 0.0 . . . . ?
C5 C1 C4 C9 179.8(6) . . . . ?
C5 C1 C4 C2 4.4(9) . . . . ?
