#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569970.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_1569970
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_absolute_configuration ad
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C8 H10 O)'
_chemical_formula_sum            'C61 H59 O11 P3'
_chemical_formula_weight         1060.99
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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             2022-12-06
_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                93.6860(10)
_cell_angle_beta                 100.7270(10)
_cell_angle_gamma                107.3980(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0428(2)
_cell_length_b                   15.3355(3)
_cell_length_c                   16.7840(4)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      2.70
_cell_volume                     2642.99(10)
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            86524
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.291
_diffrn_reflns_theta_min         3.045
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.4672
_exptl_absorpt_correction_T_min  0.3411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.7301.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 7918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         18760
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0629P)²+0.4304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                17552
_reflns_number_total             18760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           cu_220414_jjm372_0m
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_database_code               1569970
_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, All O(H) groups
2. Restrained distances
 P006-C01U \\sim P006-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C015 \\sim C02N \\sim C03D \\sim C03J \\sim C03T \\sim C03Y: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C14 \\sim C4 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(C5)=Sof(C9)=Sof(H9)=Sof(C0)=Sof(H0)=Sof(C8)=Sof(H8)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=1-FVAR(1)
 Sof(C01U)=Sof(C03K)=Sof(H03K)=Sof(C036)=Sof(H036)=Sof(C038)=Sof(H038)=
 Sof(C02M)=Sof(H02M)=Sof(C037)=Sof(H037)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C02L(H17), C035(H035), C03G(H03R), C03N(H11)
5.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C013(H01D,H01E), C018(H01F,H01G), C022(H02A,H02B), C02F(H02C,
 H02D), C02R(H02V,H02X)
5.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C02N(H02Q), C03J(H03J), C03D(H03H), C03Y(H03Y), C03T(H03T),
 C01F(H01U), C01J(H01T), C03K(H03K), C036(H036), C038(H038), C02M(H02M),
 C037(H037), C01W(H01W), C021(H021), C025(H025), C027(H027), C029(H029),
 C02D(H02U), C02E(H02Z), C02H(H16), C02J(H02J), C02W(H02W), C02P(H02P),
 C03M(H03M), C03A(H03A), C02Y(H02Y), C02Z(H1), C033(H033), C039(H039), C03B(H3),
  C03E(H03Q), C03F(H5), C03H(H03P), C03I(H03I), C03P(H15), C03Q(H18),
 C03U(H03U), C03V(H03X), C03X(H03), C03Z(H03Z), C042(H042), C1(H1A), C2(H2),
 C3(H3A), C9(H9), C0(H0), C8(H8), C6(H6), C7(H7), C14(H14), C4(H4), C10(H10),
 C12(H12), C13(H13)
5.d Fitted hexagon refined as free rotating group:
 C015(C02N,C03J,C03D,C03Y,C03T), C01U(C03K,C036,C038,C02M,C037), C02J(C02W,
 C02P,C030,C03M,C03A), C5(C9,C0,C8,C6,C7), C14(C4,C10,C11,C12,C13)
5.e Idealised Me refined as rotating group:
 C01E(H01A,H01B,H01C), C01I(H01H,H01I,H01J), C01L(H01K,H01L,H01M), C01R(H01N,
 H01O,H01P), C01S(H01Q,H01R,H01S), C02A(H02R,H02S,H02T), C02O(H02E,H02F,H02G),
 C02S(H02H,H02I,H02K), C02T(H02L,H02N,H02O), C02X(H02,H,HA), C031(H03B,H03C,
 H03D), C032(H03E,H03F,H03G), C03C(H03L,H03N,H03O), C03S(H03S,H03V,H03W),
 C03W(H19,HB,HC), C041(H04A,H04B,H04C)
5.f Idealised tetrahedral OH refined as rotating group:
 O00F(H00F), O00V(H00V), O014(H014), O020(H020)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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 0.14923(9) 0.85372(7) 0.92567(6) 0.0372(2) Uani 1 1 d . . . . .
P002 P -0.26153(8) 0.41027(6) 0.71437(6) 0.0365(2) Uani 1 1 d . . . . .
P003 P 0.01551(9) 0.23117(7) 0.52705(5) 0.0352(2) Uani 1 1 d . . . . .
P004 P 0.00692(9) 0.77108(7) 0.45844(5) 0.0349(2) Uani 1 1 d . . . . .
P005 P 0.28856(8) 0.58865(6) 0.27356(6) 0.0333(2) Uani 1 1 d . . . . .
P006 P -0.12919(9) 0.14449(7) 0.06010(6) 0.0384(2) Uani 1 1 d D . . . .
O007 O 0.2295(2) 0.88425(18) 0.85783(15) 0.0349(6) Uani 1 1 d . . . . .
O008 O -0.1496(3) 0.23995(18) 0.04009(16) 0.0393(6) Uani 1 1 d . . . . .
O009 O 0.0047(3) 0.1453(2) 0.0809(2) 0.0520(7) Uani 1 1 d . . . . .
O00A O 0.1725(2) 0.57744(17) 0.19825(16) 0.0361(6) Uani 1 1 d . . . . .
O00B O 0.1361(3) 0.82271(18) 0.52408(15) 0.0363(6) Uani 1 1 d . . . . .
O00C O 0.0000(3) 0.66625(19) 0.45155(15) 0.0375(6) Uani 1 1 d . . . . .
O00D O 0.2281(2) 0.60184(17) 0.34999(17) 0.0366(6) Uani 1 1 d . . . . .
O00E O -0.1144(2) 0.17895(18) 0.46157(15) 0.0366(6) Uani 1 1 d . . . . .
O00F O 0.5932(3) 0.6279(2) 0.68869(19) 0.0490(7) Uani 1 1 d . . . . .
H00F H 0.6315 0.5881 0.6938 0.073 Uiso 1 1 calc R U . . .
O00G O 0.3431(3) 0.51305(18) 0.27327(17) 0.0408(6) Uani 1 1 d . . . . .
O00H O -0.2032(3) 0.39967(17) 0.63639(18) 0.0404(6) Uani 1 1 d . . . . .
O00I O 0.0218(3) 0.33643(19) 0.53530(15) 0.0380(6) Uani 1 1 d . . . . .
O00J O -0.1095(3) 0.7883(2) 0.47502(17) 0.0450(7) Uani 1 1 d . . . . .
O00K O 0.1315(3) 0.2149(2) 0.50882(17) 0.0455(7) Uani 1 1 d . . . . .
O00L O -0.2105(2) 0.11548(18) 0.12847(15) 0.0362(6) Uani 1 1 d . . . . .
O00M O -0.1433(2) 0.41969(17) 0.78856(17) 0.0386(6) Uani 1 1 d . . . . .
O00N O -0.3183(3) 0.4850(2) 0.71827(19) 0.0466(7) Uani 1 1 d . . . . .
C00O C -0.0642(3) 0.3232(3) 0.0851(2) 0.0337(8) Uani 1 1 d . . . . .
C00P C -0.0548(4) 0.6058(3) 0.5053(2) 0.0350(8) Uani 1 1 d . . . . .
O00Q O 0.1742(3) 0.75989(18) 0.94632(16) 0.0370(6) Uani 1 1 d . . . . .
C00R C -0.0246(4) 0.4833(3) 0.2789(2) 0.0333(8) Uani 1 1 d . . . . .
H00A H -0.1182 0.4595 0.2793 0.040 Uiso 1 1 calc R U . . .
H00B H -0.0024 0.5506 0.2772 0.040 Uiso 1 1 calc R U . . .
C00S C -0.0273(3) 0.5342(2) 0.6268(2) 0.0316(8) Uani 1 1 d . . . . .
C00T C -0.1658(3) 0.1402(2) 0.2133(2) 0.0305(7) Uani 1 1 d . . . . .
C00U C 0.1102(3) 0.6471(2) 0.8262(2) 0.0307(8) Uani 1 1 d . . . . .
O00V O 0.3853(3) 0.5759(3) 0.76696(19) 0.0590(8) Uani 1 1 d . . . . .
H00V H 0.4577 0.5920 0.7536 0.089 Uiso 1 1 calc R U . . .
C00W C -0.0825(4) 0.5381(3) 0.9007(2) 0.0390(9) Uani 1 1 d . . . . .
C00X C -0.1640(3) 0.2258(2) 0.2481(2) 0.0289(7) Uani 1 1 d . . . . .
C00Y C -0.0236(5) 0.7532(3) 0.2923(3) 0.0517(11) Uani 1 1 d . . . . .
H00Y H -0.0896 0.6970 0.2929 0.062 Uiso 1 1 calc R U . . .
C00Z C -0.0040(3) 0.4400(2) 0.2004(2) 0.0309(8) Uani 1 1 d . . . . .
C010 C -0.1190(3) 0.1708(3) 0.3769(2) 0.0317(8) Uani 1 1 d . . . . .
C011 C -0.1839(4) 0.5508(3) 0.4764(2) 0.0384(8) Uani 1 1 d . . . . .
C012 C 0.1606(3) 0.7599(2) 0.6519(2) 0.0285(7) Uani 1 1 d . . . . .
C013 C 0.2201(3) 0.7075(2) 0.7927(2) 0.0308(7) Uani 1 1 d . . . . .
H01D H 0.2545 0.6670 0.7614 0.037 Uiso 1 1 calc R U . . .
H01E H 0.2909 0.7424 0.8394 0.037 Uiso 1 1 calc R U . . .
O014 O -0.3890(3) 0.4154(3) 0.22682(19) 0.0579(8) Uani 1 1 d . . . . .
H014 H -0.4462 0.3901 0.2522 0.087 Uiso 1 1 calc R U . . .
C015 C -0.3708(2) 0.29957(16) 0.7140(2) 0.0435(9) Uani 1 1 d G U . . .
C02N C -0.5030(3) 0.2871(2) 0.6904(3) 0.0800(18) Uani 1 1 d G U . . .
H02Q H -0.5319 0.3380 0.6778 0.096 Uiso 1 1 calc R U . . .
C03J C -0.5927(2) 0.2001(2) 0.6852(3) 0.094(2) Uani 1 1 d G U . . .
H03J H -0.6831 0.1916 0.6692 0.113 Uiso 1 1 calc R U . . .
C03D C -0.5503(3) 0.12562(18) 0.7036(3) 0.0717(16) Uani 1 1 d G U . . .
H03H H -0.6117 0.0662 0.7001 0.086 Uiso 1 1 calc R U . . .
C03Y C -0.4182(3) 0.1381(2) 0.7272(4) 0.140(4) Uani 1 1 d G U . . .
H03Y H -0.3892 0.0871 0.7398 0.168 Uiso 1 1 calc R U . . .
C03T C -0.3284(2) 0.2251(2) 0.7324(4) 0.117(3) Uani 1 1 d G U . . .
H03T H -0.2380 0.2336 0.7484 0.140 Uiso 1 1 calc R U . . .
C016 C -0.1538(4) 0.4754(3) 0.5953(2) 0.0346(8) Uani 1 1 d . . . . .
C017 C -0.1145(3) 0.0875(3) 0.3418(2) 0.0332(8) Uani 1 1 d . . . . .
C018 C 0.1595(3) 0.6714(3) 0.6052(2) 0.0321(8) Uani 1 1 d . . . . .
H01F H 0.1954 0.6860 0.5561 0.039 Uiso 1 1 calc R U . . .
H01G H 0.2164 0.6433 0.6401 0.039 Uiso 1 1 calc R U . . .
C019 C 0.5015(4) 0.6330(3) 0.9080(3) 0.0422(9) Uani 1 1 d . . . . .
C01A C -0.0634(3) 0.5097(3) 0.8260(2) 0.0337(8) Uani 1 1 d . . . . .
C01B C 0.1563(3) 0.9286(2) 0.7298(2) 0.0325(8) Uani 1 1 d . . . . .
C01C C 0.0002(3) 0.3996(3) 0.4073(2) 0.0314(7) Uani 1 1 d . . . . .
C01D C -0.0260(4) 0.1968(3) 0.6202(2) 0.0422(9) Uani 1 1 d . . . . .
C01E C 0.3930(4) 0.5875(3) 0.4892(3) 0.0498(10) Uani 1 1 d . . . . .
H01A H 0.4474 0.5718 0.4544 0.075 Uiso 1 1 calc R U . . .
H01B H 0.4292 0.5839 0.5464 0.075 Uiso 1 1 calc R U . . .
H01C H 0.3906 0.6502 0.4833 0.075 Uiso 1 1 calc R U . . .
C01F C -0.4818(5) 0.0950(3) 0.4190(3) 0.0579(11) Uani 1 1 d . . . . .
H01U H -0.4398 0.0513 0.4355 0.069 Uiso 1 1 calc R U . . .
C01G C -0.2337(4) 0.4818(3) 0.5239(2) 0.0395(9) Uani 1 1 d . . . . .
C01H C 0.2571(4) 0.5206(3) 0.4639(2) 0.0375(8) Uani 1 1 d . . . . .
C01I C 0.1021(5) 0.9826(3) 0.5908(3) 0.0497(11) Uani 1 1 d . . . . .
H01H H 0.0105 0.9782 0.5852 0.075 Uiso 1 1 calc R U . . .
H01I H 0.1191 0.9698 0.5367 0.075 Uiso 1 1 calc R U . . .
H01J H 0.1570 1.0448 0.6156 0.075 Uiso 1 1 calc R U . . .
C01J C 0.4681(5) 0.6765(3) 0.9708(3) 0.0524(10) Uani 1 1 d . . . . .
H01T H 0.3805 0.6582 0.9769 0.063 Uiso 1 1 calc R U . . .
C01K C 0.0926(4) 0.4886(3) 0.1623(2) 0.0345(8) Uani 1 1 d . . . . .
C01L C 0.1507(4) 1.0143(3) 0.7763(3) 0.0462(10) Uani 1 1 d . . . . .
H01K H 0.1739 1.0662 0.7449 0.069 Uiso 1 1 calc R U . . .
H01L H 0.2121 1.0280 0.8293 0.069 Uiso 1 1 calc R U . . .
H01M H 0.0625 1.0044 0.7851 0.069 Uiso 1 1 calc R U . . .
C01M C 0.0241(3) 0.6024(2) 0.5792(2) 0.0312(7) Uani 1 1 d . . . . .
C01N C -0.0021(4) 0.6236(3) 0.9419(2) 0.0379(9) Uani 1 1 d . . . . .
C01O C -0.1368(4) 0.0720(3) 0.2571(3) 0.0356(8) Uani 1 1 d . . . . .
C01P C 0.1324(4) 0.9134(3) 0.6445(2) 0.0345(8) Uani 1 1 d . . . . .
C01Q C 0.1857(3) 0.7761(2) 0.7377(2) 0.0295(7) Uani 1 1 d . . . . .
C01R C -0.2629(4) 0.5651(4) 0.3984(3) 0.0546(12) Uani 1 1 d . . . . .
H01N H -0.2102 0.5749 0.3569 0.082 Uiso 1 1 calc R U . . .
H01O H -0.2906 0.6192 0.4082 0.082 Uiso 1 1 calc R U . . .
H01P H -0.3396 0.5106 0.3792 0.082 Uiso 1 1 calc R U . . .
C01S C -0.0092(5) 0.6585(3) 1.0258(3) 0.0497(10) Uani 1 1 d . . . . .
H01Q H 0.0598 0.6483 1.0663 0.075 Uiso 1 1 calc R U . . .
H01R H -0.0940 0.6255 1.0368 0.075 Uiso 1 1 calc R U . . .
H01S H 0.0018 0.7245 1.0290 0.075 Uiso 1 1 calc R U . . .
C01T C 0.0518(3) 0.4678(2) 0.3596(2) 0.0311(7) Uani 1 1 d . . . . .
C01U C -0.2470(14) 0.0699(8) -0.0258(7) 0.039(3) Uani 0.50(3) 1 d DG . P A 1
C03K C -0.211(2) 0.0043(7) -0.0682(6) 0.049(3) Uani 0.50(3) 1 d G . P A 1
H03K H -0.1248 0.0017 -0.0539 0.059 Uiso 0.50(3) 1 calc R U P A 1
C036 C -0.301(3) -0.0576(5) -0.1316(5) 0.060(5) Uani 0.50(3) 1 d G . P A 1
H036 H -0.2762 -0.1025 -0.1605 0.072 Uiso 0.50(3) 1 calc R U P A 1
C038 C -0.427(2) -0.0539(10) -0.1525(5) 0.072(6) Uani 0.50(3) 1 d G . P A 1
H038 H -0.4883 -0.0962 -0.1958 0.086 Uiso 0.50(3) 1 calc R U P A 1
C02M C -0.4630(14) 0.0118(14) -0.1101(7) 0.084(6) Uani 0.50(3) 1 d G . P A 1
H02M H -0.5491 0.0143 -0.1244 0.101 Uiso 0.50(3) 1 calc R U P A 1
C037 C -0.3730(12) 0.0737(13) -0.0467(8) 0.069(4) Uani 0.50(3) 1 d G . P A 1
H037 H -0.3977 0.1185 -0.0177 0.082 Uiso 0.50(3) 1 calc R U P A 1
C01V C -0.6034(3) 0.2245(2) 0.3727(2) 0.0340(7) Uani 1 1 d . . . . .
C01W C -0.1253(5) 0.1155(4) 0.6227(3) 0.0606(13) Uani 1 1 d . . . . .
H01W H -0.1793 0.0802 0.5733 0.073 Uiso 1 1 calc R U . . .
C01X C 0.0310(4) 0.3735(3) 0.0469(2) 0.0360(8) Uani 1 1 d . . . . .
C01Y C 0.0304(3) 0.5601(3) 0.7863(2) 0.0316(8) Uani 1 1 d . . . . .
C01Z C -0.1392(3) 0.2414(2) 0.3337(2) 0.0308(7) Uani 1 1 d . . . . .
O020 O -0.5881(3) 0.3618(2) 0.3121(2) 0.0529(7) Uani 1 1 d . . . . .
H020 H -0.6191 0.4051 0.3044 0.079 Uiso 1 1 calc R U . . .
C021 C -0.1451(6) 0.0864(5) 0.6972(4) 0.0750(17) Uani 1 1 d . . . . .
H021 H -0.2115 0.0308 0.6988 0.090 Uiso 1 1 calc R U . . .
C022 C -0.1370(3) 0.3309(2) 0.3804(2) 0.0320(8) Uani 1 1 d . . . . .
H02A H -0.1739 0.3167 0.4293 0.038 Uiso 1 1 calc R U . . .
H02B H -0.1927 0.3596 0.3452 0.038 Uiso 1 1 calc R U . . .
C023 C 0.1399(3) 0.8313(3) 0.6092(2) 0.0311(7) Uani 1 1 d . . . . .
C024 C 0.1844(3) 0.8602(3) 0.7726(2) 0.0306(7) Uani 1 1 d . . . . .
C025 C -0.4570(4) 0.1392(3) 0.3532(3) 0.0438(9) Uani 1 1 d . . . . .
H025 H -0.3994 0.1250 0.3227 0.053 Uiso 1 1 calc R U . . .
O026 O 0.0126(3) 0.8486(2) 0.9043(2) 0.0547(8) Uani 1 1 d . . . . .
C027 C -0.6857(7) 0.2448(5) 0.0078(7) 0.114(3) Uani 1 1 d . . . . .
H027 H -0.7746 0.2086 -0.0016 0.137 Uiso 1 1 calc R U . . .
C028 C 0.1771(4) 0.5267(3) 0.3917(2) 0.0351(8) Uani 1 1 d . . . . .
C029 C -0.5160(4) 0.2052(3) 0.3303(2) 0.0382(8) Uani 1 1 d . . . . .
H029 H -0.4961 0.2372 0.2854 0.046 Uiso 1 1 calc R U . . .
C02A C -0.1882(4) 0.4785(3) 0.9382(3) 0.0478(10) Uani 1 1 d . . . . .
H02R H -0.2127 0.4143 0.9135 0.072 Uiso 1 1 calc R U . . .
H02S H -0.2642 0.4998 0.9280 0.072 Uiso 1 1 calc R U . . .
H02T H -0.1558 0.4827 0.9972 0.072 Uiso 1 1 calc R U . . .
C02C C -0.0854(3) 0.3526(2) 0.1597(2) 0.0318(8) Uani 1 1 d . . . . .
C02D C -0.0013(7) 0.7830(5) 0.2184(3) 0.0717(16) Uani 1 1 d . . . . .
H02U H -0.0522 0.7473 0.1684 0.086 Uiso 1 1 calc R U . . .
C02E C 0.5244(4) 0.7971(3) 0.6549(3) 0.0527(11) Uani 1 1 d . . . . .
H02Z H 0.4855 0.7752 0.6988 0.063 Uiso 1 1 calc R U . . .
C02F C -0.1985(3) 0.2931(3) 0.1923(2) 0.0329(8) Uani 1 1 d . . . . .
H02C H -0.2333 0.3341 0.2228 0.039 Uiso 1 1 calc R U . . .
H02D H -0.2685 0.2579 0.1453 0.039 Uiso 1 1 calc R U . . .
C02G C 0.2055(4) 0.4526(3) 0.5109(2) 0.0384(8) Uani 1 1 d . . . . .
C02H C -0.5683(6) 0.1139(4) 0.4618(4) 0.0716(14) Uani 1 1 d . . . . .
H16 H -0.5864 0.0825 0.5073 0.086 Uiso 1 1 calc R U . . .
C02I C 0.0511(4) 0.8060(3) 0.3653(2) 0.0426(10) Uani 1 1 d . . . . .
C02J C 0.5775(3) 0.87283(16) 0.2818(3) 0.0643(14) Uani 1 1 d G . . . .
H02J H 0.6389 0.9322 0.2847 0.077 Uiso 1 1 calc R U . . .
C02W C 0.4458(3) 0.86264(16) 0.2703(3) 0.093(2) Uani 1 1 d G . . . .
H02W H 0.4172 0.9150 0.2655 0.111 Uiso 1 1 calc R U . . .
C02P C 0.3561(2) 0.77583(19) 0.2660(3) 0.091(2) Uani 1 1 d G . . . .
H02P H 0.2661 0.7689 0.2582 0.109 Uiso 1 1 calc R U . . .
C030 C 0.3980(2) 0.69920(15) 0.2731(2) 0.0377(8) Uani 1 1 d G . . . .
C03M C 0.5296(3) 0.70938(18) 0.2846(3) 0.0809(18) Uani 1 1 d G . . . .
H03M H 0.5583 0.6570 0.2894 0.097 Uiso 1 1 calc R U . . .
C03A C 0.6194(2) 0.7962(2) 0.2889(3) 0.105(3) Uani 1 1 d G . . . .
H03A H 0.7094 0.8032 0.2967 0.126 Uiso 1 1 calc R U . . .
C02L C -0.6708(3) 0.2943(2) 0.3483(2) 0.0395(7) Uani 1 1 d . . . . .
H17 H -0.6830 0.3251 0.3992 0.047 Uiso 1 1 calc R U . . .
C02O C 0.2204(4) 0.5173(3) 0.0513(3) 0.0456(10) Uani 1 1 d . . . . .
H02E H 0.2758 0.5693 0.0921 0.068 Uiso 1 1 calc R U . . .
H02F H 0.1822 0.5405 0.0031 0.068 Uiso 1 1 calc R U . . .
H02G H 0.2728 0.4804 0.0354 0.068 Uiso 1 1 calc R U . . .
C02Q C 0.0781(4) 0.3966(3) 0.4819(2) 0.0342(8) Uani 1 1 d . . . . .
C02R C 0.0491(4) 0.5174(3) 0.7064(2) 0.0335(8) Uani 1 1 d . . . . .
H02V H 0.1426 0.5407 0.7056 0.040 Uiso 1 1 calc R U . . .
H02X H 0.0262 0.4500 0.7073 0.040 Uiso 1 1 calc R U . . .
C02S C 0.0404(4) 0.3365(3) -0.0370(3) 0.0472(10) Uani 1 1 d . . . . .
H02H H 0.0491 0.3854 -0.0724 0.071 Uiso 1 1 calc R U . . .
H02I H -0.0383 0.2849 -0.0610 0.071 Uiso 1 1 calc R U . . .
H02K H 0.1164 0.3152 -0.0319 0.071 Uiso 1 1 calc R U . . .
C02T C -0.1331(5) -0.0141(3) 0.2107(3) 0.0464(10) Uani 1 1 d . . . . .
H02L H -0.0738 0.0026 0.1734 0.070 Uiso 1 1 calc R U . . .
H02N H -0.2205 -0.0487 0.1793 0.070 Uiso 1 1 calc R U . . .
H02O H -0.1025 -0.0522 0.2493 0.070 Uiso 1 1 calc R U . . .
C02U C 0.1139(4) 0.4585(3) 0.0872(2) 0.0354(8) Uani 1 1 d . . . . .
C02V C 0.0907(4) 0.6747(3) 0.9025(2) 0.0345(8) Uani 1 1 d . . . . .
C02X C 0.4297(5) 0.4640(4) 0.8543(4) 0.0813(16) Uani 1 1 d . . . . .
H02 H 0.5157 0.4706 0.8429 0.122 Uiso 1 1 calc R U . . .
H H 0.3635 0.4162 0.8141 0.122 Uiso 1 1 calc R U . . .
HA H 0.4279 0.4466 0.9093 0.122 Uiso 1 1 calc R U . . .
C02Y C 0.0949(6) 0.8646(4) 0.2176(4) 0.0715(17) Uani 1 1 d . . . . .
H02Y H 0.1113 0.8840 0.1670 0.086 Uiso 1 1 calc R U . . .
C02Z C 0.6878(6) 0.7762(4) 1.0152(4) 0.0751(15) Uani 1 1 d . . . . .
H1 H 0.7510 0.8253 1.0520 0.090 Uiso 1 1 calc R U . . .
C031 C 0.2846(4) 0.4383(3) 0.5896(3) 0.0497(11) Uani 1 1 d . . . . .
H03B H 0.2575 0.3727 0.5962 0.075 Uiso 1 1 calc R U . . .
H03C H 0.2706 0.4738 0.6357 0.075 Uiso 1 1 calc R U . . .
H03D H 0.3770 0.4591 0.5879 0.075 Uiso 1 1 calc R U . . .
C032 C -0.0851(4) 0.0178(3) 0.3961(3) 0.0458(10) Uani 1 1 d . . . . .
H03E H -0.0793 -0.0347 0.3623 0.069 Uiso 1 1 calc R U . . .
H03F H -0.1547 -0.0036 0.4258 0.069 Uiso 1 1 calc R U . . .
H03G H -0.0023 0.0467 0.4352 0.069 Uiso 1 1 calc R U . . .
C033 C -0.0674(7) 0.1387(5) 0.7689(3) 0.0770(18) Uani 1 1 d . . . . .
H033 H -0.0819 0.1194 0.8200 0.092 Uiso 1 1 calc R U . . .
C034 C 0.6331(4) 0.7766(3) 0.6435(2) 0.0410(8) Uani 1 1 d . . . . .
C035 C 0.4022(4) 0.5549(3) 0.8490(2) 0.0502(8) Uani 1 1 d . . . . .
H035 H 0.3171 0.5464 0.8653 0.060 Uiso 1 1 calc R U . . .
C039 C 0.6312(4) 0.6622(4) 0.8997(3) 0.0529(11) Uani 1 1 d . . . . .
H039 H 0.6566 0.6321 0.8575 0.064 Uiso 1 1 calc R U . . .
C03B C 0.5621(6) 0.7473(4) 1.0253(3) 0.0732(15) Uani 1 1 d . . . . .
H3 H 0.5391 0.7756 1.0697 0.088 Uiso 1 1 calc R U . . .
C03C C -0.3699(4) 0.4152(4) 0.4978(3) 0.0562(12) Uani 1 1 d . . . . .
H03L H -0.4321 0.4463 0.5083 0.084 Uiso 1 1 calc R U . . .
H03N H -0.3782 0.3626 0.5290 0.084 Uiso 1 1 calc R U . . .
H03O H -0.3879 0.3934 0.4393 0.084 Uiso 1 1 calc R U . . .
C03E C 0.6867(5) 0.8087(4) 0.5804(3) 0.0669(13) Uani 1 1 d . . . . .
H03Q H 0.7635 0.7967 0.5726 0.080 Uiso 1 1 calc R U . . .
C03F C -0.6345(5) 0.3175(4) 0.0714(4) 0.0750(17) Uani 1 1 d . . . . .
H5 H -0.6886 0.3311 0.1049 0.090 Uiso 1 1 calc R U . . .
C03G C 0.6880(4) 0.7182(2) 0.7010(2) 0.0515(9) Uani 1 1 d . . . . .
H03R H 0.6968 0.7459 0.7582 0.062 Uiso 1 1 calc R U . . .
C03H C 0.1451(5) 0.8878(4) 0.3641(3) 0.0544(11) Uani 1 1 d . . . . .
H03P H 0.1954 0.9240 0.4141 0.065 Uiso 1 1 calc R U . . .
C03I C 0.0289(7) 0.2171(4) 0.7672(3) 0.0709(16) Uani 1 1 d . . . . .
H03I H 0.0813 0.2522 0.8171 0.085 Uiso 1 1 calc R U . . .
C03N C -0.4484(4) 0.4466(3) 0.1546(2) 0.0546(9) Uani 1 1 d . . . . .
H11 H -0.5206 0.4678 0.1677 0.066 Uiso 1 1 calc R U . . .
C03O C -0.5046(4) 0.3696(3) 0.0854(3) 0.0445(9) Uani 1 1 d . . . . .
C03P C -0.6075(9) 0.2252(4) -0.0414(5) 0.108(3) Uani 1 1 d . . . . .
H15 H -0.6436 0.1766 -0.0854 0.130 Uiso 1 1 calc R U . . .
C03Q C -0.6285(4) 0.1777(3) 0.4393(3) 0.0556(10) Uani 1 1 d . . . . .
H18 H -0.6877 0.1901 0.4694 0.067 Uiso 1 1 calc R U . . .
C03S C 0.8179(5) 0.7135(4) 0.6928(5) 0.096(2) Uani 1 1 d . . . . .
H03S H 0.8469 0.6762 0.7329 0.144 Uiso 1 1 calc R U . . .
H03V H 0.8805 0.7758 0.7026 0.144 Uiso 1 1 calc R U . . .
H03W H 0.8120 0.6853 0.6375 0.144 Uiso 1 1 calc R U . . .
C03U C 0.1670(6) 0.9180(4) 0.2897(4) 0.0698(16) Uani 1 1 d . . . . .
H03U H 0.2313 0.9750 0.2888 0.084 Uiso 1 1 calc R U . . .
C03V C 0.4707(4) 0.8484(3) 0.6042(4) 0.0760(18) Uani 1 1 d . . . . .
H03X H 0.3966 0.8632 0.6139 0.091 Uiso 1 1 calc R U . . .
C03W C -0.8030(4) 0.2503(4) 0.2926(4) 0.0711(14) Uani 1 1 d . . . . .
H19 H -0.7926 0.2265 0.2396 0.107 Uiso 1 1 calc R U . . .
HB H -0.8479 0.2964 0.2849 0.107 Uiso 1 1 calc R U . . .
HC H -0.8540 0.1996 0.3173 0.107 Uiso 1 1 calc R U . . .
C03X C 0.6317(7) 0.8587(5) 0.5270(4) 0.101(2) Uani 1 1 d . . . . .
H03 H 0.6692 0.8789 0.4822 0.121 Uiso 1 1 calc R U . . .
C03Z C 0.0524(6) 0.2469(4) 0.6937(3) 0.0584(12) Uani 1 1 d . . . . .
H03Z H 0.1217 0.3013 0.6933 0.070 Uiso 1 1 calc R U . . .
C041 C -0.3443(7) 0.5292(4) 0.1371(3) 0.0825(16) Uani 1 1 d . . . . .
H04A H -0.3252 0.5809 0.1800 0.124 Uiso 1 1 calc R U . . .
H04B H -0.3756 0.5470 0.0840 0.124 Uiso 1 1 calc R U . . .
H04C H -0.2652 0.5130 0.1360 0.124 Uiso 1 1 calc R U . . .
C042 C -0.4289(5) 0.3465(3) 0.0366(3) 0.0524(10) Uani 1 1 d . . . . .
H042 H -0.3391 0.3808 0.0473 0.063 Uiso 1 1 calc R U . . .
C1 C -0.4776(7) 0.2757(4) -0.0273(3) 0.0804(16) Uani 1 1 d . . . . .
H1A H -0.4231 0.2621 -0.0606 0.097 Uiso 1 1 calc R U . . .
C2 C 0.5240(6) 0.8787(4) 0.5390(5) 0.097(2) Uani 1 1 d . . . . .
H2 H 0.4860 0.9132 0.5028 0.116 Uiso 1 1 calc R U . . .
C3 C 0.7224(5) 0.7350(4) 0.9530(3) 0.0683(14) Uani 1 1 d . . . . .
H3A H 0.8093 0.7561 0.9460 0.082 Uiso 1 1 calc R U . . .
C5 C -0.2167(11) 0.0639(8) -0.0244(7) 0.041(3) Uani 0.50(3) 1 d DG . P A 2
C9 C -0.1578(15) 0.0092(7) -0.0618(7) 0.042(3) Uani 0.50(3) 1 d G . P A 2
H9 H -0.0679 0.0178 -0.0429 0.051 Uiso 0.50(3) 1 calc R U P A 2
C0 C -0.230(2) -0.0582(6) -0.1267(6) 0.058(3) Uani 0.50(3) 1 d G . P A 2
H0 H -0.1902 -0.0956 -0.1523 0.070 Uiso 0.50(3) 1 calc R U P A 2
C8 C -0.362(2) -0.0708(6) -0.1543(5) 0.068(4) Uani 0.50(3) 1 d G . P A 2
H8 H -0.4116 -0.1168 -0.1987 0.082 Uiso 0.50(3) 1 calc R U P A 2
C6 C -0.4209(15) -0.0160(9) -0.1169(8) 0.073(4) Uani 0.50(3) 1 d G . P A 2
H6 H -0.5108 -0.0246 -0.1357 0.087 Uiso 0.50(3) 1 calc R U P A 2
C7 C -0.3483(12) 0.0513(9) -0.0519(8) 0.064(4) Uani 0.50(3) 1 d G . P A 2
H7 H -0.3886 0.0887 -0.0264 0.077 Uiso 0.50(3) 1 calc R U P A 2
C14 C 0.4054(6) 1.0663(3) 1.1386(2) 0.131(4) Uani 1 1 d G U . . .
H14 H 0.4592 1.1121 1.1821 0.157 Uiso 1 1 calc R U . . .
C4 C 0.4557(4) 1.0044(4) 1.1029(3) 0.115(3) Uani 1 1 d G U . . .
H4 H 0.5438 1.0079 1.1221 0.138 Uiso 1 1 calc R U . . .
C10 C 0.3770(3) 0.9373(3) 1.0393(2) 0.0757(16) Uani 1 1 d G U . . .
H10 H 0.4113 0.8950 1.0150 0.091 Uiso 1 1 calc R U . . .
C11 C 0.2481(3) 0.9321(2) 1.01130(17) 0.0493(10) Uani 1 1 d G U . . .
C12 C 0.1979(4) 0.9940(3) 1.0469(2) 0.0770(18) Uani 1 1 d G U . . .
H12 H 0.1098 0.9905 1.0278 0.092 Uiso 1 1 calc R U . . .
C13 C 0.2765(6) 1.0611(3) 1.1106(2) 0.118(3) Uani 1 1 d G U . . .
H13 H 0.2422 1.1034 1.1349 0.142 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
O007 P001 O00Q 103.71(15) . . ?
O007 P001 C11 101.13(16) . . ?
O00Q P001 C11 102.32(15) . . ?
O026 P001 O007 115.39(17) . . ?
O026 P001 O00Q 115.05(17) . . ?
O026 P001 C11 117.17(19) . . ?
O00H P002 O00M 103.38(15) . . ?
O00H P002 C015 103.68(17) . . ?
O00M P002 C015 104.38(15) . . ?
O00N P002 O00H 115.29(17) . . ?
O00N P002 O00M 114.16(17) . . ?
O00N P002 C015 114.55(16) . . ?
O00E P003 O00I 105.22(15) . . ?
O00E P003 C01D 102.43(18) . . ?
O00I P003 C01D 102.23(17) . . ?
O00K P003 O00E 114.38(16) . . ?
O00K P003 O00I 114.60(17) . . ?
O00K P003 C01D 116.36(18) . . ?
O00B P004 O00C 104.79(15) . . ?
O00B P004 C02I 102.04(18) . . ?
O00C P004 C02I 103.05(17) . . ?
O00J P004 O00B 114.85(16) . . ?
O00J P004 O00C 114.67(17) . . ?
O00J P004 C02I 115.81(18) . . ?
O00A P005 C030 104.49(14) . . ?
O00D P005 O00A 103.33(14) . . ?
O00D P005 C030 103.19(15) . . ?
O00G P005 O00A 113.86(16) . . ?
O00G P005 O00D 114.62(15) . . ?
O00G P005 C030 115.87(15) . . ?
O008 P006 C01U 98.7(5) . . ?
O008 P006 C5 106.6(5) . . ?
O009 P006 O008 115.72(17) . . ?
O009 P006 O00L 115.15(17) . . ?
O009 P006 C01U 122.8(6) . . ?
O009 P006 C5 111.1(4) . . ?
O00L P006 O008 103.62(15) . . ?
O00L P006 C01U 97.5(5) . . ?
O00L P006 C5 103.6(5) . . ?
C024 O007 P001 126.6(2) . . ?
C00O O008 P006 120.1(2) . . ?
C01K O00A P005 119.4(2) . . ?
C023 O00B P004 122.4(2) . . ?
C00P O00C P004 122.5(2) . . ?
C028 O00D P005 121.0(2) . . ?
C010 O00E P003 122.4(2) . . ?
C03G O00F H00F 109.5 . . ?
C016 O00H P002 121.8(2) . . ?
C02Q O00I P003 121.2(2) . . ?
C00T O00L P006 126.7(2) . . ?
C01A O00M P002 118.5(2) . . ?
C01X C00O O008 115.8(3) . . ?
C02C C00O O008 119.2(3) . . ?
C02C C00O C01X 124.9(4) . . ?
C011 C00P O00C 115.8(3) . . ?
C01M C00P O00C 118.5(3) . . ?
C01M C00P C011 125.5(4) . . ?
C02V O00Q P001 120.4(2) . . ?
H00A C00R H00B 107.2 . . ?
C00Z C00R H00A 108.0 . . ?
C00Z C00R H00B 108.0 . . ?
C00Z C00R C01T 117.2(3) . . ?
C01T C00R H00A 108.0 . . ?
C01T C00R H00B 108.0 . . ?
C016 C00S C01M 116.8(3) . . ?
C016 C00S C02R 119.1(3) . . ?
C01M C00S C02R 124.0(3) . . ?
C00X C00T O00L 119.0(3) . . ?
C00X C00T C01O 125.0(3) . . ?
C01O C00T O00L 115.7(3) . . ?
C01Y C00U C013 122.7(3) . . ?
C02V C00U C013 119.9(3) . . ?
C02V C00U C01Y 117.2(3) . . ?
C035 O00V H00V 109.5 . . ?
C01A C00W C01N 118.4(4) . . ?
C01A C00W C02A 121.3(4) . . ?
C01N C00W C02A 120.3(4) . . ?
C00T C00X C01Z 116.9(3) . . ?
C00T C00X C02F 119.0(3) . . ?
C01Z C00X C02F 123.9(3) . . ?
C02D C00Y H00Y 120.1 . . ?
C02D C00Y C02I 119.7(5) . . ?
C02I C00Y H00Y 120.1 . . ?
C01K C00Z C00R 120.5(3) . . ?
C01K C00Z C02C 116.7(3) . . ?
C02C C00Z C00R 122.7(3) . . ?
C017 C010 O00E 116.1(3) . . ?
C01Z C010 O00E 118.7(3) . . ?
C01Z C010 C017 124.9(3) . . ?
C00P C011 C01G 116.4(4) . . ?
C00P C011 C01R 120.9(4) . . ?
C01G C011 C01R 122.7(4) . . ?
C01Q C012 C018 123.3(3) . . ?
C023 C012 C018 119.8(3) . . ?
C023 C012 C01Q 116.9(3) . . ?
C00U C013 H01D 108.3 . . ?
C00U C013 H01E 108.3 . . ?
C00U C013 C01Q 116.1(3) . . ?
H01D C013 H01E 107.4 . . ?
C01Q C013 H01D 108.3 . . ?
C01Q C013 H01E 108.3 . . ?
C03N O014 H014 109.5 . . ?
C02N C015 P002 117.84(17) . . ?
C02N C015 C03T 120.0 . . ?
C03T C015 P002 122.08(17) . . ?
C015 C02N H02Q 120.0 . . ?
C015 C02N C03J 120.0 . . ?
C03J C02N H02Q 120.0 . . ?
C02N C03J H03J 120.0 . . ?
C03D C03J C02N 120.0 . . ?
C03D C03J H03J 120.0 . . ?
C03J C03D H03H 120.0 . . ?
C03Y C03D C03J 120.0 . . ?
C03Y C03D H03H 120.0 . . ?
C03D C03Y H03Y 120.0 . . ?
C03T C03Y C03D 120.0 . . ?
C03T C03Y H03Y 120.0 . . ?
C015 C03T H03T 120.0 . . ?
C03Y C03T C015 120.0 . . ?
C03Y C03T H03T 120.0 . . ?
C00S C016 O00H 118.4(3) . . ?
C01G C016 O00H 116.0(3) . . ?
C01G C016 C00S 125.5(4) . . ?
C010 C017 C032 119.8(4) . . ?
C01O C017 C010 117.7(3) . . ?
C01O C017 C032 122.5(4) . . ?
C012 C018 H01F 109.1 . . ?
C012 C018 H01G 109.1 . . ?
H01F C018 H01G 107.9 . . ?
C01M C018 C012 112.3(3) . . ?
C01M C018 H01F 109.1 . . ?
C01M C018 H01G 109.1 . . ?
C01J C019 C035 121.3(4) . . ?
C01J C019 C039 118.7(4) . . ?
C039 C019 C035 119.9(4) . . ?
C00W C01A O00M 116.2(3) . . ?
C00W C01A C01Y 125.4(4) . . ?
C01Y C01A O00M 118.3(3) . . ?
C01P C01B C01L 123.2(3) . . ?
C024 C01B C01L 119.3(4) . . ?
C024 C01B C01P 117.5(3) . . ?
C01T C01C C022 122.3(3) . . ?
C02Q C01C C01T 117.8(3) . . ?
C02Q C01C C022 119.9(3) . . ?
C01W C01D P003 122.3(4) . . ?
C03Z C01D P003 118.6(4) . . ?
C03Z C01D C01W 118.7(4) . . ?
H01A C01E H01B 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
C01H C01E H01A 109.5 . . ?
C01H C01E H01B 109.5 . . ?
C01H C01E H01C 109.5 . . ?
C025 C01F H01U 120.1 . . ?
C025 C01F C02H 119.8(4) . . ?
C02H C01F H01U 120.1 . . ?
C011 C01G C03C 121.8(4) . . ?
C016 C01G C011 118.1(3) . . ?
C016 C01G C03C 120.1(4) . . ?
C028 C01H C01E 119.5(4) . . ?
C028 C01H C02G 117.5(4) . . ?
C02G C01H C01E 123.0(4) . . ?
H01H C01I H01I 109.5 . . ?
H01H C01I H01J 109.5 . . ?
H01I C01I H01J 109.5 . . ?
C01P C01I H01H 109.5 . . ?
C01P C01I H01I 109.5 . . ?
C01P C01I H01J 109.5 . . ?
C019 C01J H01T 119.9 . . ?
C019 C01J C03B 120.2(4) . . ?
C03B C01J H01T 119.9 . . ?
C00Z C01K O00A 119.1(3) . . ?
C00Z C01K C02U 125.3(4) . . ?
C02U C01K O00A 115.5(3) . . ?
C01B C01L H01K 109.5 . . ?
C01B C01L H01L 109.5 . . ?
C01B C01L H01M 109.5 . . ?
H01K C01L H01L 109.5 . . ?
H01K C01L H01M 109.5 . . ?
H01L C01L H01M 109.5 . . ?
C00P C01M C00S 117.5(3) . . ?
C00P C01M C018 119.5(3) . . ?
C00S C01M C018 123.0(3) . . ?
C00W C01N C01S 122.7(4) . . ?
C02V C01N C00W 116.6(4) . . ?
C02V C01N C01S 120.6(4) . . ?
C00T C01O C02T 118.8(4) . . ?
C017 C01O C00T 117.5(4) . . ?
C017 C01O C02T 123.7(4) . . ?
C01B C01P C01I 122.8(4) . . ?
C023 C01P C01B 117.4(3) . . ?
C023 C01P C01I 119.7(4) . . ?
C012 C01Q C013 122.9(3) . . ?
C024 C01Q C012 117.4(3) . . ?
C024 C01Q C013 119.6(3) . . ?
C011 C01R H01N 109.5 . . ?
C011 C01R H01O 109.5 . . ?
C011 C01R H01P 109.5 . . ?
H01N C01R H01O 109.5 . . ?
H01N C01R H01P 109.5 . . ?
H01O C01R H01P 109.5 . . ?
C01N C01S H01Q 109.5 . . ?
C01N C01S H01R 109.5 . . ?
C01N C01S H01S 109.5 . . ?
H01Q C01S H01R 109.5 . . ?
H01Q C01S H01S 109.5 . . ?
H01R C01S H01S 109.5 . . ?
C01C C01T C00R 123.8(3) . . ?
C028 C01T C00R 119.6(3) . . ?
C028 C01T C01C 116.5(3) . . ?
C03K C01U P006 118.3(5) . . ?
C03K C01U C037 120.0 . . ?
C037 C01U P006 121.6(5) . . ?
C01U C03K H03K 120.0 . . ?
C01U C03K C036 120.0 . . ?
C036 C03K H03K 120.0 . . ?
C03K C036 H036 120.0 . . ?
C038 C036 C03K 120.0 . . ?
C038 C036 H036 120.0 . . ?
C036 C038 H038 120.0 . . ?
C036 C038 C02M 120.0 . . ?
C02M C038 H038 120.0 . . ?
C038 C02M H02M 120.0 . . ?
C037 C02M C038 120.0 . . ?
C037 C02M H02M 120.0 . . ?
C01U C037 H037 120.0 . . ?
C02M C037 C01U 120.0 . . ?
C02M C037 H037 120.0 . . ?
C029 C01V C02L 121.8(3) . . ?
C029 C01V C03Q 118.3(3) . . ?
C03Q C01V C02L 119.9(3) . . ?
C01D C01W H01W 119.9 . . ?
C021 C01W C01D 120.3(5) . . ?
C021 C01W H01W 119.9 . . ?
C00O C01X C02S 120.2(4) . . ?
C02U C01X C00O 118.0(4) . . ?
C02U C01X C02S 121.8(3) . . ?
C00U C01Y C02R 122.8(3) . . ?
C01A C01Y C00U 116.8(4) . . ?
C01A C01Y C02R 120.3(3) . . ?
C00X C01Z C022 122.9(3) . . ?
C010 C01Z C00X 117.7(3) . . ?
C010 C01Z C022 119.4(3) . . ?
C02L O020 H020 109.5 . . ?
C01W C021 H021 120.2 . . ?
C033 C021 C01W 119.6(6) . . ?
C033 C021 H021 120.2 . . ?
C01C C022 H02A 109.1 . . ?
C01C C022 H02B 109.1 . . ?
C01Z C022 C01C 112.4(3) . . ?
C01Z C022 H02A 109.1 . . ?
C01Z C022 H02B 109.1 . . ?
H02A C022 H02B 107.9 . . ?
C012 C023 O00B 117.7(3) . . ?
C01P C023 O00B 117.0(3) . . ?
C01P C023 C012 125.1(3) . . ?
C01B C024 O007 115.6(3) . . ?
C01Q C024 O007 118.5(3) . . ?
C01Q C024 C01B 125.4(3) . . ?
C01F C025 H025 119.9 . . ?
C01F C025 C029 120.1(4) . . ?
C029 C025 H025 119.9 . . ?
C03F C027 H027 119.9 . . ?
C03P C027 H027 119.9 . . ?
C03P C027 C03F 120.2(6) . . ?
C01H C028 O00D 115.8(3) . . ?
C01H C028 C01T 125.6(4) . . ?
C01T C028 O00D 118.5(3) . . ?
C01V C029 C025 120.6(4) . . ?
C01V C029 H029 119.7 . . ?
C025 C029 H029 119.7 . . ?
C00W C02A H02R 109.5 . . ?
C00W C02A H02S 109.5 . . ?
C00W C02A H02T 109.5 . . ?
H02R C02A H02S 109.5 . . ?
H02R C02A H02T 109.5 . . ?
H02S C02A H02T 109.5 . . ?
C00O C02C C00Z 117.7(3) . . ?
C00O C02C C02F 119.5(3) . . ?
C00Z C02C C02F 122.6(3) . . ?
C00Y C02D H02U 120.0 . . ?
C02Y C02D C00Y 120.0(6) . . ?
C02Y C02D H02U 120.0 . . ?
C034 C02E H02Z 119.4 . . ?
C03V C02E H02Z 119.4 . . ?
C03V C02E C034 121.2(4) . . ?
C00X C02F C02C 114.6(3) . . ?
C00X C02F H02C 108.6 . . ?
C00X C02F H02D 108.6 . . ?
C02C C02F H02C 108.6 . . ?
C02C C02F H02D 108.6 . . ?
H02C C02F H02D 107.6 . . ?
C01H C02G C031 122.1(4) . . ?
C02Q C02G C01H 117.5(4) . . ?
C02Q C02G C031 120.4(4) . . ?
C01F C02H H16 119.6 . . ?
C03Q C02H C01F 120.7(4) . . ?
C03Q C02H H16 119.6 . . ?
C00Y C02I P004 117.9(4) . . ?
C03H C02I P004 121.7(3) . . ?
C03H C02I C00Y 120.0(4) . . ?
C02W C02J H02J 120.0 . . ?
C02W C02J C03A 120.0 . . ?
C03A C02J H02J 120.0 . . ?
C02J C02W H02W 120.0 . . ?
C02P C02W C02J 120.0 . . ?
C02P C02W H02W 120.0 . . ?
C02W C02P H02P 120.0 . . ?
C02W C02P C030 120.0 . . ?
C030 C02P H02P 120.0 . . ?
C02P C030 P005 121.57(16) . . ?
C03M C030 P005 118.35(16) . . ?
C03M C030 C02P 120.0 . . ?
C030 C03M H03M 120.0 . . ?
C030 C03M C03A 120.0 . . ?
C03A C03M H03M 120.0 . . ?
C02J C03A H03A 120.0 . . ?
C03M C03A C02J 120.0 . . ?
C03M C03A H03A 120.0 . . ?
C01V C02L H17 108.0 . . ?
O020 C02L C01V 108.2(3) . . ?
O020 C02L H17 108.0 . . ?
O020 C02L C03W 111.9(3) . . ?
C03W C02L C01V 112.4(3) . . ?
C03W C02L H17 108.0 . . ?
H02E C02O H02F 109.5 . . ?
H02E C02O H02G 109.5 . . ?
H02F C02O H02G 109.5 . . ?
C02U C02O H02E 109.5 . . ?
C02U C02O H02F 109.5 . . ?
C02U C02O H02G 109.5 . . ?
C01C C02Q O00I 118.4(3) . . ?
C02G C02Q O00I 116.6(3) . . ?
C02G C02Q C01C 124.9(4) . . ?
C00S C02R C01Y 117.5(3) . . ?
C00S C02R H02V 107.9 . . ?
C00S C02R H02X 107.9 . . ?
C01Y C02R H02V 107.9 . . ?
C01Y C02R H02X 107.9 . . ?
H02V C02R H02X 107.2 . . ?
C01X C02S H02H 109.5 . . ?
C01X C02S H02I 109.5 . . ?
C01X C02S H02K 109.5 . . ?
H02H C02S H02I 109.5 . . ?
H02H C02S H02K 109.5 . . ?
H02I C02S H02K 109.5 . . ?
C01O C02T H02L 109.5 . . ?
C01O C02T H02N 109.5 . . ?
C01O C02T H02O 109.5 . . ?
H02L C02T H02N 109.5 . . ?
H02L C02T H02O 109.5 . . ?
H02N C02T H02O 109.5 . . ?
C01K C02U C02O 120.8(4) . . ?
C01X C02U C01K 117.3(3) . . ?
C01X C02U C02O 121.9(4) . . ?
C00U C02V O00Q 118.6(3) . . ?
C01N C02V O00Q 115.8(3) . . ?
C01N C02V C00U 125.5(4) . . ?
H02 C02X H 109.5 . . ?
H02 C02X HA 109.5 . . ?
H C02X HA 109.5 . . ?
C035 C02X H02 109.5 . . ?
C035 C02X H 109.5 . . ?
C035 C02X HA 109.5 . . ?
C02D C02Y H02Y 119.8 . . ?
C03U C02Y C02D 120.5(5) . . ?
C03U C02Y H02Y 119.8 . . ?
C03B C02Z H1 119.8 . . ?
C3 C02Z H1 119.8 . . ?
C3 C02Z C03B 120.4(5) . . ?
C02G C031 H03B 109.5 . . ?
C02G C031 H03C 109.5 . . ?
C02G C031 H03D 109.5 . . ?
H03B C031 H03C 109.5 . . ?
H03B C031 H03D 109.5 . . ?
H03C C031 H03D 109.5 . . ?
C017 C032 H03E 109.5 . . ?
C017 C032 H03F 109.5 . . ?
C017 C032 H03G 109.5 . . ?
H03E C032 H03F 109.5 . . ?
H03E C032 H03G 109.5 . . ?
H03F C032 H03G 109.5 . . ?
C021 C033 H033 119.7 . . ?
C03I C033 C021 120.7(5) . . ?
C03I C033 H033 119.7 . . ?
C02E C034 C03G 119.2(4) . . ?
C03E C034 C02E 118.2(4) . . ?
C03E C034 C03G 122.6(4) . . ?
O00V C035 C019 112.4(3) . . ?
O00V C035 C02X 111.1(4) . . ?
O00V C035 H035 106.6 . . ?
C019 C035 C02X 112.9(3) . . ?
C019 C035 H035 106.6 . . ?
C02X C035 H035 106.6 . . ?
C019 C039 H039 120.0 . . ?
C3 C039 C019 120.1(5) . . ?
C3 C039 H039 120.0 . . ?
C01J C03B H3 119.9 . . ?
C02Z C03B C01J 120.2(5) . . ?
C02Z C03B H3 119.9 . . ?
C01G C03C H03L 109.5 . . ?
C01G C03C H03N 109.5 . . ?
C01G C03C H03O 109.5 . . ?
H03L C03C H03N 109.5 . . ?
H03L C03C H03O 109.5 . . ?
H03N C03C H03O 109.5 . . ?
C034 C03E H03Q 119.3 . . ?
C034 C03E C03X 121.4(5) . . ?
C03X C03E H03Q 119.3 . . ?
C027 C03F H5 120.1 . . ?
C03O C03F C027 119.7(7) . . ?
C03O C03F H5 120.1 . . ?
O00F C03G C034 107.6(3) . . ?
O00F C03G H03R 107.5 . . ?
O00F C03G C03S 111.5(3) . . ?
C034 C03G H03R 107.5 . . ?
C03S C03G C034 114.9(4) . . ?
C03S C03G H03R 107.5 . . ?
C02I C03H H03P 119.9 . . ?
C02I C03H C03U 120.2(5) . . ?
C03U C03H H03P 119.9 . . ?
C033 C03I H03I 119.5 . . ?
C033 C03I C03Z 121.0(6) . . ?
C03Z C03I H03I 119.5 . . ?
O014 C03N H11 108.4 . . ?
O014 C03N C03O 110.8(3) . . ?
O014 C03N C041 106.4(4) . . ?
C03O C03N H11 108.4 . . ?
C03O C03N C041 114.4(4) . . ?
C041 C03N H11 108.4 . . ?
C03F C03O C03N 120.0(5) . . ?
C042 C03O C03F 118.4(5) . . ?
C042 C03O C03N 121.6(4) . . ?
C027 C03P H15 119.7 . . ?
C1 C03P C027 120.6(6) . . ?
C1 C03P H15 119.7 . . ?
C01V C03Q H18 119.8 . . ?
C02H C03Q C01V 120.4(4) . . ?
C02H C03Q H18 119.8 . . ?
C03G C03S H03S 109.5 . . ?
C03G C03S H03V 109.5 . . ?
C03G C03S H03W 109.5 . . ?
H03S C03S H03V 109.5 . . ?
H03S C03S H03W 109.5 . . ?
H03V C03S H03W 109.5 . . ?
C02Y C03U C03H 119.5(6) . . ?
C02Y C03U H03U 120.2 . . ?
C03H C03U H03U 120.2 . . ?
C02E C03V H03X 120.0 . . ?
C02E C03V C2 120.0(5) . . ?
C2 C03V H03X 120.0 . . ?
C02L C03W H19 109.5 . . ?
C02L C03W HB 109.5 . . ?
C02L C03W HC 109.5 . . ?
H19 C03W HB 109.5 . . ?
H19 C03W HC 109.5 . . ?
HB C03W HC 109.5 . . ?
C03E C03X H03 120.1 . . ?
C2 C03X C03E 119.9(5) . . ?
C2 C03X H03 120.1 . . ?
C01D C03Z H03Z 120.1 . . ?
C03I C03Z C01D 119.8(5) . . ?
C03I C03Z H03Z 120.1 . . ?
C03N C041 H04A 109.5 . . ?
C03N C041 H04B 109.5 . . ?
C03N C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C03O C042 H042 118.5 . . ?
C03O C042 C1 123.0(5) . . ?
C1 C042 H042 118.5 . . ?
C03P C1 C042 118.0(7) . . ?
C03P C1 H1A 121.0 . . ?
C042 C1 H1A 121.0 . . ?
C03V C2 H2 120.4 . . ?
C03X C2 C03V 119.2(5) . . ?
C03X C2 H2 120.4 . . ?
C02Z C3 C039 120.2(5) . . ?
C02Z C3 H3A 119.9 . . ?
C039 C3 H3A 119.9 . . ?
C9 C5 P006 120.5(5) . . ?
C9 C5 C7 120.0 . . ?
C7 C5 P006 119.4(5) . . ?
C5 C9 H9 120.0 . . ?
C5 C9 C0 120.0 . . ?
C0 C9 H9 120.0 . . ?
C9 C0 H0 120.0 . . ?
C8 C0 C9 120.0 . . ?
C8 C0 H0 120.0 . . ?
C0 C8 H8 120.0 . . ?
C6 C8 C0 120.0 . . ?
C6 C8 H8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C7 C6 C8 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C7 H7 120.0 . . ?
C6 C7 C5 120.0 . . ?
C6 C7 H7 120.0 . . ?
C4 C14 H14 120.0 . . ?
C4 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C4 H4 120.0 . . ?
C14 C4 C10 120.0 . . ?
C10 C4 H4 120.0 . . ?
C4 C10 H10 120.0 . . ?
C11 C10 C4 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 P001 121.1(2) . . ?
C10 C11 C12 120.0 . . ?
C12 C11 P001 118.7(2) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
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 O007 1.580(3) . ?
P001 O00Q 1.591(3) . ?
P001 O026 1.461(3) . ?
P001 C11 1.764(3) . ?
P002 O00H 1.582(3) . ?
P002 O00M 1.592(3) . ?
P002 O00N 1.465(3) . ?
P002 C015 1.763(2) . ?
P003 O00E 1.588(3) . ?
P003 O00I 1.591(3) . ?
P003 O00K 1.457(3) . ?
P003 C01D 1.777(4) . ?
P004 O00B 1.582(3) . ?
P004 O00C 1.582(3) . ?
P004 O00J 1.458(3) . ?
P004 C02I 1.790(4) . ?
P005 O00A 1.584(3) . ?
P005 O00D 1.581(3) . ?
P005 O00G 1.458(3) . ?
P005 C030 1.765(2) . ?
P006 O008 1.593(3) . ?
P006 O009 1.450(3) . ?
P006 O00L 1.591(3) . ?
P006 C01U 1.810(6) . ?
P006 C5 1.739(6) . ?
O007 C024 1.410(4) . ?
O008 C00O 1.407(5) . ?
O00A C01K 1.405(5) . ?
O00B C023 1.417(4) . ?
O00C C00P 1.420(5) . ?
O00D C028 1.413(5) . ?
O00E C010 1.409(4) . ?
O00F H00F 0.8400 . ?
O00F C03G 1.439(5) . ?
O00H C016 1.410(4) . ?
O00I C02Q 1.418(4) . ?
O00L C00T 1.404(4) . ?
O00M C01A 1.426(5) . ?
C00O C01X 1.393(5) . ?
C00O C02C 1.388(5) . ?
C00P C011 1.397(5) . ?
C00P C01M 1.390(5) . ?
O00Q C02V 1.414(5) . ?
C00R H00A 0.9900 . ?
C00R H00B 0.9900 . ?
C00R C00Z 1.522(5) . ?
C00R C01T 1.528(5) . ?
C00S C016 1.398(5) . ?
C00S C01M 1.406(5) . ?
C00S C02R 1.522(5) . ?
C00T C00X 1.394(5) . ?
C00T C01O 1.397(5) . ?
C00U C013 1.515(5) . ?
C00U C01Y 1.403(5) . ?
C00U C02V 1.396(5) . ?
O00V H00V 0.8400 . ?
O00V C035 1.426(5) . ?
C00W C01A 1.374(6) . ?
C00W C01N 1.394(6) . ?
C00W C02A 1.517(5) . ?
C00X C01Z 1.402(5) . ?
C00X C02F 1.522(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C02D 1.387(7) . ?
C00Y C02I 1.391(6) . ?
C00Z C01K 1.394(5) . ?
C00Z C02C 1.416(5) . ?
C010 C017 1.391(5) . ?
C010 C01Z 1.390(5) . ?
C011 C01G 1.407(6) . ?
C011 C01R 1.500(6) . ?
C012 C018 1.519(5) . ?
C012 C01Q 1.407(5) . ?
C012 C023 1.398(5) . ?
C013 H01D 0.9900 . ?
C013 H01E 0.9900 . ?
C013 C01Q 1.529(5) . ?
O014 H014 0.8400 . ?
O014 C03N 1.448(5) . ?
C015 C02N 1.3900 . ?
C015 C03T 1.3900 . ?
C02N H02Q 0.9500 . ?
C02N C03J 1.3900 . ?
C03J H03J 0.9500 . ?
C03J C03D 1.3900 . ?
C03D H03H 0.9500 . ?
C03D C03Y 1.3900 . ?
C03Y H03Y 0.9500 . ?
C03Y C03T 1.3900 . ?
C03T H03T 0.9500 . ?
C016 C01G 1.377(6) . ?
C017 C01O 1.390(6) . ?
C017 C032 1.516(5) . ?
C018 H01F 0.9900 . ?
C018 H01G 0.9900 . ?
C018 C01M 1.515(5) . ?
C019 C01J 1.376(6) . ?
C019 C035 1.509(6) . ?
C019 C039 1.403(6) . ?
C01A C01Y 1.400(5) . ?
C01B C01L 1.508(5) . ?
C01B C01P 1.398(5) . ?
C01B C024 1.387(5) . ?
C01C C01T 1.408(5) . ?
C01C C022 1.530(5) . ?
C01C C02Q 1.392(5) . ?
C01D C01W 1.403(7) . ?
C01D C03Z 1.394(7) . ?
C01E H01A 0.9800 . ?
C01E H01B 0.9800 . ?
C01E H01C 0.9800 . ?
C01E C01H 1.507(6) . ?
C01F H01U 0.9500 . ?
C01F C025 1.362(6) . ?
C01F C02H 1.381(6) . ?
C01G C03C 1.508(6) . ?
C01H C028 1.387(6) . ?
C01H C02G 1.396(6) . ?
C01I H01H 0.9800 . ?
C01I H01I 0.9800 . ?
C01I H01J 0.9800 . ?
C01I C01P 1.507(5) . ?
C01J H01T 0.9500 . ?
C01J C03B 1.392(8) . ?
C01K C02U 1.399(6) . ?
C01L H01K 0.9800 . ?
C01L H01L 0.9800 . ?
C01L H01M 0.9800 . ?
C01N C01S 1.498(6) . ?
C01N C02V 1.394(5) . ?
C01O C02T 1.503(6) . ?
C01P C023 1.389(5) . ?
C01Q C024 1.387(5) . ?
C01R H01N 0.9800 . ?
C01R H01O 0.9800 . ?
C01R H01P 0.9800 . ?
C01S H01Q 0.9800 . ?
C01S H01R 0.9800 . ?
C01S H01S 0.9800 . ?
C01T C028 1.391(5) . ?
C01U C03K 1.3900 . ?
C01U C037 1.3900 . ?
C03K H03K 0.9500 . ?
C03K C036 1.3900 . ?
C036 H036 0.9500 . ?
C036 C038 1.3900 . ?
C038 H038 0.9500 . ?
C038 C02M 1.3900 . ?
C02M H02M 0.9500 . ?
C02M C037 1.3900 . ?
C037 H037 0.9500 . ?
C01V C029 1.387(5) . ?
C01V C02L 1.511(5) . ?
C01V C03Q 1.394(6) . ?
C01W H01W 0.9500 . ?
C01W C021 1.387(7) . ?
C01X C02S 1.518(6) . ?
C01X C02U 1.392(6) . ?
C01Y C02R 1.530(5) . ?
C01Z C022 1.528(5) . ?
O020 H020 0.8400 . ?
O020 C02L 1.415(4) . ?
C021 H021 0.9500 . ?
C021 C033 1.381(9) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C025 H025 0.9500 . ?
C025 C029 1.396(6) . ?
C027 H027 0.9500 . ?
C027 C03F 1.395(11) . ?
C027 C03P 1.381(12) . ?
C029 H029 0.9500 . ?
C02A H02R 0.9800 . ?
C02A H02S 0.9800 . ?
C02A H02T 0.9800 . ?
C02C C02F 1.526(5) . ?
C02D H02U 0.9500 . ?
C02D C02Y 1.381(9) . ?
C02E H02Z 0.9500 . ?
C02E C034 1.371(6) . ?
C02E C03V 1.369(7) . ?
C02F H02C 0.9900 . ?
C02F H02D 0.9900 . ?
C02G C02Q 1.388(6) . ?
C02G C031 1.509(6) . ?
C02H H16 0.9500 . ?
C02H C03Q 1.373(6) . ?
C02I C03H 1.373(7) . ?
C02J H02J 0.9500 . ?
C02J C02W 1.3900 . ?
C02J C03A 1.3900 . ?
C02W H02W 0.9500 . ?
C02W C02P 1.3900 . ?
C02P H02P 0.9500 . ?
C02P C030 1.3900 . ?
C030 C03M 1.3900 . ?
C03M H03M 0.9500 . ?
C03M C03A 1.3900 . ?
C03A H03A 0.9500 . ?
C02L H17 1.0000 . ?
C02L C03W 1.510(5) . ?
C02O H02E 0.9800 . ?
C02O H02F 0.9800 . ?
C02O H02G 0.9800 . ?
C02O C02U 1.504(5) . ?
C02R H02V 0.9900 . ?
C02R H02X 0.9900 . ?
C02S H02H 0.9800 . ?
C02S H02I 0.9800 . ?
C02S H02K 0.9800 . ?
C02T H02L 0.9800 . ?
C02T H02N 0.9800 . ?
C02T H02O 0.9800 . ?
C02X H02 0.9800 . ?
C02X H 0.9800 . ?
C02X HA 0.9800 . ?
C02X C035 1.517(6) . ?
C02Y H02Y 0.9500 . ?
C02Y C03U 1.375(9) . ?
C02Z H1 0.9500 . ?
C02Z C03B 1.371(8) . ?
C02Z C3 1.357(9) . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C033 H033 0.9500 . ?
C033 C03I 1.352(9) . ?
C034 C03E 1.357(6) . ?
C034 C03G 1.522(5) . ?
C035 H035 1.0000 . ?
C039 H039 0.9500 . ?
C039 C3 1.387(7) . ?
C03B H3 0.9500 . ?
C03C H03L 0.9800 . ?
C03C H03N 0.9800 . ?
C03C H03O 0.9800 . ?
C03E H03Q 0.9500 . ?
C03E C03X 1.386(8) . ?
C03F H5 0.9500 . ?
C03F C03O 1.385(7) . ?
C03G H03R 1.0000 . ?
C03G C03S 1.490(7) . ?
C03H H03P 0.9500 . ?
C03H C03U 1.398(7) . ?
C03I H03I 0.9500 . ?
C03I C03Z 1.386(7) . ?
C03N H11 1.0000 . ?
C03N C03O 1.498(6) . ?
C03N C041 1.522(7) . ?
C03O C042 1.375(6) . ?
C03P H15 0.9500 . ?
C03P C1 1.378(10) . ?
C03Q H18 0.9500 . ?
C03S H03S 0.9800 . ?
C03S H03V 0.9800 . ?
C03S H03W 0.9800 . ?
C03U H03U 0.9500 . ?
C03V H03X 0.9500 . ?
C03V C2 1.379(9) . ?
C03W H19 0.9800 . ?
C03W HB 0.9800 . ?
C03W HC 0.9800 . ?
C03X H03 0.9500 . ?
C03X C2 1.359(10) . ?
C03Z H03Z 0.9500 . ?
C041 H04A 0.9800 . ?
C041 H04B 0.9800 . ?
C041 H04C 0.9800 . ?
C042 H042 0.9500 . ?
C042 C1 1.380(7) . ?
C1 H1A 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3A 0.9500 . ?
C5 C9 1.3900 . ?
C5 C7 1.3900 . ?
C9 H9 0.9500 . ?
C9 C0 1.3900 . ?
C0 H0 0.9500 . ?
C0 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
C14 C4 1.3900 . ?
C14 C13 1.3900 . ?
C4 H4 0.9500 . ?
C4 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 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 O007 C024 C01B 104.0(3) . . . . ?
P001 O007 C024 C01Q -83.1(4) . . . . ?
P001 O00Q C02V C00U 81.7(4) . . . . ?
P001 O00Q C02V C01N -100.8(3) . . . . ?
P001 C11 C12 C13 -175.2(3) . . . . ?
P002 O00H C016 C00S 81.7(4) . . . . ?
P002 O00H C016 C01G -102.0(4) . . . . ?
P002 O00M C01A C00W 104.2(3) . . . . ?
P002 O00M C01A C01Y -78.3(4) . . . . ?
P002 C015 C02N C03J 176.9(3) . . . . ?
P002 C015 C03T C03Y -176.7(3) . . . . ?
P003 O00E C010 C017 99.4(3) . . . . ?
P003 O00E C010 C01Z -86.2(4) . . . . ?
P003 O00I C02Q C01C 85.9(4) . . . . ?
P003 O00I C02Q C02G -98.3(3) . . . . ?
P003 C01D C01W C021 173.0(4) . . . . ?
P003 C01D C03Z C03I -174.5(4) . . . . ?
P004 O00B C023 C012 87.0(4) . . . . ?
P004 O00B C023 C01P -97.7(3) . . . . ?
P004 O00C C00P C011 97.0(4) . . . . ?
P004 O00C C00P C01M -86.2(4) . . . . ?
P004 C02I C03H C03U -172.7(4) . . . . ?
P005 O00A C01K C00Z 78.6(4) . . . . ?
P005 O00A C01K C02U -104.7(3) . . . . ?
P005 O00D C028 C01H 100.7(3) . . . . ?
P005 O00D C028 C01T -81.6(4) . . . . ?
P005 C030 C03M C03A -176.6(3) . . . . ?
P006 O008 C00O C01X 101.0(3) . . . . ?
P006 O008 C00O C02C -83.6(4) . . . . ?
P006 O00L C00T C00X 82.4(4) . . . . ?
P006 O00L C00T C01O -102.9(3) . . . . ?
P006 C01U C03K C036 176.4(10) . . . . ?
P006 C01U C037 C02M -176.3(10) . . . . ?
P006 C5 C9 C0 176.8(11) . . . . ?
P006 C5 C7 C6 -176.9(10) . . . . ?
O007 P001 O00Q C02V -89.8(3) . . . . ?
O007 P001 C11 C10 -58.0(2) . . . . ?
O007 P001 C11 C12 117.2(2) . . . . ?
O008 P006 O00L C00T -88.2(3) . . . . ?
O008 P006 C01U C03K 135.2(8) . . . . ?
O008 P006 C01U C037 -48.5(7) . . . . ?
O008 P006 C5 C9 128.2(7) . . . . ?
O008 P006 C5 C7 -55.0(7) . . . . ?
O008 C00O C01X C02S -1.7(5) . . . . ?
O008 C00O C01X C02U 176.9(3) . . . . ?
O008 C00O C02C C00Z -175.1(3) . . . . ?
O008 C00O C02C C02F 1.4(5) . . . . ?
O009 P006 O008 C00O -38.1(3) . . . . ?
O009 P006 O00L C00T 39.2(4) . . . . ?
O009 P006 C01U C03K 6.8(10) . . . . ?
O009 P006 C01U C037 -176.8(6) . . . . ?
O009 P006 C5 C9 1.3(9) . . . . ?
O009 P006 C5 C7 178.1(5) . . . . ?
O00A P005 O00D C028 96.8(3) . . . . ?
O00A P005 C030 C02P 48.0(3) . . . . ?
O00A P005 C030 C03M -135.4(2) . . . . ?
O00A C01K C02U C01X -175.8(3) . . . . ?
O00A C01K C02U C02O 2.8(5) . . . . ?
O00B P004 O00C C00P 85.4(3) . . . . ?
O00B P004 C02I C00Y 161.0(3) . . . . ?
O00B P004 C02I C03H -26.8(4) . . . . ?
O00C P004 O00B C023 -86.2(3) . . . . ?
O00C P004 C02I C00Y 52.5(4) . . . . ?
O00C P004 C02I C03H -135.3(4) . . . . ?
O00C C00P C011 C01G 171.4(3) . . . . ?
O00C C00P C011 C01R -8.0(6) . . . . ?
O00C C00P C01M C00S -172.3(3) . . . . ?
O00C C00P C01M C018 7.9(5) . . . . ?
O00D P005 O00A C01K -95.2(3) . . . . ?
O00D P005 C030 C02P -59.7(3) . . . . ?
O00D P005 C030 C03M 116.9(3) . . . . ?
O00E P003 O00I C02Q -86.5(3) . . . . ?
O00E P003 C01D C01W 23.5(4) . . . . ?
O00E P003 C01D C03Z -163.9(3) . . . . ?
O00E C010 C017 C01O 171.3(3) . . . . ?
O00E C010 C017 C032 -9.1(5) . . . . ?
O00E C010 C01Z C00X -170.1(3) . . . . ?
O00E C010 C01Z C022 8.4(5) . . . . ?
O00G P005 O00A C01K 29.7(3) . . . . ?
O00G P005 O00D C028 -27.7(3) . . . . ?
O00G P005 C030 C02P 174.2(3) . . . . ?
O00G P005 C030 C03M -9.2(3) . . . . ?
O00H P002 O00M C01A 95.7(3) . . . . ?
O00H P002 C015 C02N -105.7(3) . . . . ?
O00H P002 C015 C03T 71.1(3) . . . . ?
O00H C016 C01G C011 -173.8(3) . . . . ?
O00H C016 C01G C03C 5.5(6) . . . . ?
O00I P003 O00E C010 86.6(3) . . . . ?
O00I P003 C01D C01W 132.4(4) . . . . ?
O00I P003 C01D C03Z -55.1(4) . . . . ?
O00J P004 O00B C023 40.5(3) . . . . ?
O00J P004 O00C C00P -41.5(3) . . . . ?
O00J P004 C02I C00Y -73.5(4) . . . . ?
O00J P004 C02I C03H 98.7(4) . . . . ?
O00K P003 O00E C010 -40.1(3) . . . . ?
O00K P003 O00I C02Q 40.0(3) . . . . ?
O00K P003 C01D C01W -102.0(4) . . . . ?
O00K P003 C01D C03Z 70.6(4) . . . . ?
O00L P006 O008 C00O 88.9(3) . . . . ?
O00L P006 C01U C03K -119.7(7) . . . . ?
O00L P006 C01U C037 56.6(7) . . . . ?
O00L P006 C5 C9 -122.9(7) . . . . ?
O00L P006 C5 C7 53.9(7) . . . . ?
O00L C00T C00X C01Z 169.9(3) . . . . ?
O00L C00T C00X C02F -5.6(5) . . . . ?
O00L C00T C01O C017 -168.9(3) . . . . ?
O00L C00T C01O C02T 10.2(5) . . . . ?
O00M P002 O00H C016 -97.1(3) . . . . ?
O00M P002 C015 C02N 146.3(3) . . . . ?
O00M P002 C015 C03T -36.8(3) . . . . ?
O00M C01A C01Y C00U -177.9(3) . . . . ?
O00M C01A C01Y C02R -2.3(5) . . . . ?
O00N P002 O00H C016 28.2(3) . . . . ?
O00N P002 O00M C01A -30.3(3) . . . . ?
O00N P002 C015 C02N 20.8(3) . . . . ?
O00N P002 C015 C03T -162.4(3) . . . . ?
C00O C01X C02U C01K -2.0(5) . . . . ?
C00O C01X C02U C02O 179.4(3) . . . . ?
C00O C02C C02F C00X 92.4(4) . . . . ?
C00P C011 C01G C016 1.8(6) . . . . ?
C00P C011 C01G C03C -177.5(4) . . . . ?
O00Q P001 O007 C024 89.5(3) . . . . ?
O00Q P001 C11 C10 48.9(2) . . . . ?
O00Q P001 C11 C12 -136.0(2) . . . . ?
C00R C00Z C01K O00A 1.3(5) . . . . ?
C00R C00Z C01K C02U -175.1(3) . . . . ?
C00R C00Z C02C C00O 174.8(3) . . . . ?
C00R C00Z C02C C02F -1.7(5) . . . . ?
C00R C01T C028 O00D 2.6(5) . . . . ?
C00R C01T C028 C01H -179.9(3) . . . . ?
C00S C016 C01G C011 2.3(6) . . . . ?
C00S C016 C01G C03C -178.4(4) . . . . ?
C00T C00X C01Z C010 -0.3(5) . . . . ?
C00T C00X C01Z C022 -178.7(3) . . . . ?
C00T C00X C02F C02C -85.1(4) . . . . ?
C00U C013 C01Q C012 -99.9(4) . . . . ?
C00U C013 C01Q C024 83.2(4) . . . . ?
C00U C01Y C02R C00S -92.3(4) . . . . ?
C00W C01A C01Y C00U -0.7(5) . . . . ?
C00W C01A C01Y C02R 175.0(3) . . . . ?
C00W C01N C02V O00Q -178.0(3) . . . . ?
C00W C01N C02V C00U -0.6(6) . . . . ?
C00X C00T C01O C017 5.4(5) . . . . ?
C00X C00T C01O C02T -175.4(3) . . . . ?
C00X C01Z C022 C01C -95.0(4) . . . . ?
C00Y C02D C02Y C03U -1.6(8) . . . . ?
C00Y C02I C03H C03U -0.6(7) . . . . ?
C00Z C00R C01T C01C -97.8(4) . . . . ?
C00Z C00R C01T C028 86.1(4) . . . . ?
C00Z C01K C02U C01X 0.7(6) . . . . ?
C00Z C01K C02U C02O 179.3(4) . . . . ?
C00Z C02C C02F C00X -91.2(4) . . . . ?
C010 C017 C01O C00T -1.8(5) . . . . ?
C010 C017 C01O C02T 179.1(4) . . . . ?
C010 C01Z C022 C01C 86.6(4) . . . . ?
C011 C00P C01M C00S 4.2(6) . . . . ?
C011 C00P C01M C018 -175.6(4) . . . . ?
C012 C018 C01M C00P 87.6(4) . . . . ?
C012 C018 C01M C00S -92.2(4) . . . . ?
C012 C01Q C024 O007 -169.9(3) . . . . ?
C012 C01Q C024 C01B 2.2(5) . . . . ?
C013 C00U C01Y C01A 176.9(3) . . . . ?
C013 C00U C01Y C02R 1.4(5) . . . . ?
C013 C00U C02V O00Q 0.8(5) . . . . ?
C013 C00U C02V C01N -176.5(3) . . . . ?
C013 C01Q C024 O007 7.2(5) . . . . ?
C013 C01Q C024 C01B 179.4(3) . . . . ?
O014 C03N C03O C03F 94.6(4) . . . . ?
O014 C03N C03O C042 -82.9(5) . . . . ?
C015 P002 O00H C016 154.2(3) . . . . ?
C015 P002 O00M C01A -156.1(3) . . . . ?
C015 C02N C03J C03D 0.0 . . . . ?
C02N C015 C03T C03Y 0.0 . . . . ?
C02N C03J C03D C03Y 0.0 . . . . ?
C03J C03D C03Y C03T 0.0 . . . . ?
C03D C03Y C03T C015 0.0 . . . . ?
C03T C015 C02N C03J 0.0 . . . . ?
C016 C00S C01M C00P 0.0(5) . . . . ?
C016 C00S C01M C018 179.8(3) . . . . ?
C016 C00S C02R C01Y -86.0(4) . . . . ?
C017 C010 C01Z C00X 3.7(5) . . . . ?
C017 C010 C01Z C022 -177.8(3) . . . . ?
C018 C012 C01Q C013 2.6(5) . . . . ?
C018 C012 C01Q C024 179.7(3) . . . . ?
C018 C012 C023 O00B -8.4(5) . . . . ?
C018 C012 C023 C01P 176.7(3) . . . . ?
C019 C01J C03B C02Z 2.2(8) . . . . ?
C019 C039 C3 C02Z 2.4(7) . . . . ?
C01A C00W C01N C01S -176.1(4) . . . . ?
C01A C00W C01N C02V 1.3(5) . . . . ?
C01A C01Y C02R C00S 92.3(4) . . . . ?
C01B C01P C023 O00B -170.3(3) . . . . ?
C01B C01P C023 C012 4.6(5) . . . . ?
C01C C01T C028 O00D -173.8(3) . . . . ?
C01C C01T C028 C01H 3.7(5) . . . . ?
C01D P003 O00E C010 -166.9(3) . . . . ?
C01D P003 O00I C02Q 166.8(3) . . . . ?
C01D C01W C021 C033 0.9(9) . . . . ?
C01E C01H C028 O00D -4.8(5) . . . . ?
C01E C01H C028 C01T 177.6(4) . . . . ?
C01E C01H C02G C02Q 178.5(4) . . . . ?
C01E C01H C02G C031 -2.6(6) . . . . ?
C01F C025 C029 C01V -2.0(6) . . . . ?
C01F C02H C03Q C01V 0.1(9) . . . . ?
C01H C02G C02Q O00I -171.8(3) . . . . ?
C01H C02G C02Q C01C 3.8(6) . . . . ?
C01I C01P C023 O00B 8.5(5) . . . . ?
C01I C01P C023 C012 -176.5(4) . . . . ?
C01J C019 C035 O00V 118.0(4) . . . . ?
C01J C019 C035 C02X -115.4(5) . . . . ?
C01J C019 C039 C3 -1.5(6) . . . . ?
C01K C00Z C02C C00O -1.1(5) . . . . ?
C01K C00Z C02C C02F -177.6(3) . . . . ?
C01L C01B C01P C01I 1.6(6) . . . . ?
C01L C01B C01P C023 -179.6(3) . . . . ?
C01L C01B C024 O007 -11.3(5) . . . . ?
C01L C01B C024 C01Q 176.3(3) . . . . ?
C01M C00P C011 C01G -5.1(6) . . . . ?
C01M C00P C011 C01R 175.5(4) . . . . ?
C01M C00S C016 O00H 172.8(3) . . . . ?
C01M C00S C016 C01G -3.2(6) . . . . ?
C01M C00S C02R C01Y 98.1(4) . . . . ?
C01N C00W C01A O00M 176.6(3) . . . . ?
C01N C00W C01A C01Y -0.7(6) . . . . ?
C01O C00T C00X C01Z -4.3(5) . . . . ?
C01O C00T C00X C02F -179.8(3) . . . . ?
C01P C01B C024 O007 169.5(3) . . . . ?
C01P C01B C024 C01Q -2.8(5) . . . . ?
C01Q C012 C018 C01M 94.7(4) . . . . ?
C01Q C012 C023 O00B 169.7(3) . . . . ?
C01Q C012 C023 C01P -5.2(5) . . . . ?
C01R C011 C01G C016 -178.8(4) . . . . ?
C01R C011 C01G C03C 1.9(7) . . . . ?
C01S C01N C02V O00Q -0.5(5) . . . . ?
C01S C01N C02V C00U 176.8(4) . . . . ?
C01T C00R C00Z C01K -90.2(4) . . . . ?
C01T C00R C00Z C02C 94.1(4) . . . . ?
C01T C01C C022 C01Z 92.7(4) . . . . ?
C01T C01C C02Q O00I 171.9(3) . . . . ?
C01T C01C C02Q C02G -3.6(5) . . . . ?
C01U P006 O008 C00O -171.1(6) . . . . ?
C01U P006 O00L C00T 170.9(6) . . . . ?
C01U C03K C036 C038 0.0 . . . . ?
C03K C01U C037 C02M 0.0 . . . . ?
C03K C036 C038 C02M 0.0 . . . . ?
C036 C038 C02M C037 0.0 . . . . ?
C038 C02M C037 C01U 0.0 . . . . ?
C037 C01U C03K C036 0.0 . . . . ?
C01W C01D C03Z C03I -1.7(7) . . . . ?
C01W C021 C033 C03I -1.2(9) . . . . ?
C01X C00O C02C C00Z -0.3(5) . . . . ?
C01X C00O C02C C02F 176.3(3) . . . . ?
C01Y C00U C013 C01Q 91.7(4) . . . . ?
C01Y C00U C02V O00Q 176.6(3) . . . . ?
C01Y C00U C02V C01N -0.7(5) . . . . ?
C01Z C00X C02F C02C 99.8(4) . . . . ?
C01Z C010 C017 C01O -2.6(5) . . . . ?
C01Z C010 C017 C032 176.9(3) . . . . ?
C021 C033 C03I C03Z 0.0(9) . . . . ?
C022 C01C C01T C00R 2.9(5) . . . . ?
C022 C01C C01T C028 179.1(3) . . . . ?
C022 C01C C02Q O00I -7.4(5) . . . . ?
C022 C01C C02Q C02G 177.1(3) . . . . ?
C023 C012 C018 C01M -87.4(4) . . . . ?
C023 C012 C01Q C013 -175.4(3) . . . . ?
C023 C012 C01Q C024 1.7(5) . . . . ?
C024 C01B C01P C01I -179.3(4) . . . . ?
C024 C01B C01P C023 -0.5(5) . . . . ?
C025 C01F C02H C03Q -0.8(9) . . . . ?
O026 P001 O007 C024 -37.2(3) . . . . ?
O026 P001 O00Q C02V 37.1(3) . . . . ?
O026 P001 C11 C10 175.7(2) . . . . ?
O026 P001 C11 C12 -9.1(3) . . . . ?
C027 C03F C03O C03N -178.8(5) . . . . ?
C027 C03F C03O C042 -1.3(7) . . . . ?
C027 C03P C1 C042 -0.7(10) . . . . ?
C028 C01H C02G C02Q -0.2(5) . . . . ?
C028 C01H C02G C031 178.6(4) . . . . ?
C029 C01V C02L O020 -29.5(4) . . . . ?
C029 C01V C02L C03W 94.6(4) . . . . ?
C029 C01V C03Q C02H -0.3(7) . . . . ?
C02A C00W C01A O00M -3.3(5) . . . . ?
C02A C00W C01A C01Y 179.4(4) . . . . ?
C02A C00W C01N C01S 3.8(6) . . . . ?
C02A C00W C01N C02V -178.8(3) . . . . ?
C02C C00O C01X C02S -176.7(4) . . . . ?
C02C C00O C01X C02U 1.9(6) . . . . ?
C02C C00Z C01K O00A 177.3(3) . . . . ?
C02C C00Z C01K C02U 0.9(5) . . . . ?
C02D C00Y C02I P004 173.3(4) . . . . ?
C02D C00Y C02I C03H 0.9(7) . . . . ?
C02D C02Y C03U C03H 1.9(8) . . . . ?
C02E C034 C03E C03X -1.8(8) . . . . ?
C02E C034 C03G O00F 65.3(5) . . . . ?
C02E C034 C03G C03S -169.9(5) . . . . ?
C02E C03V C2 C03X -1.4(10) . . . . ?
C02F C00X C01Z C010 175.0(3) . . . . ?
C02F C00X C01Z C022 -3.4(5) . . . . ?
C02G C01H C028 O00D 174.0(3) . . . . ?
C02G C01H C028 C01T -3.6(6) . . . . ?
C02H C01F C025 C029 1.8(7) . . . . ?
C02I P004 O00B C023 166.6(3) . . . . ?
C02I P004 O00C C00P -168.2(3) . . . . ?
C02I C00Y C02D C02Y 0.1(8) . . . . ?
C02I C03H C03U C02Y -0.8(8) . . . . ?
C02J C02W C02P C030 0.0 . . . . ?
C02W C02J C03A C03M 0.0 . . . . ?
C02W C02P C030 P005 176.5(3) . . . . ?
C02W C02P C030 C03M 0.0 . . . . ?
C02P C030 C03M C03A 0.0 . . . . ?
C030 P005 O00A C01K 157.1(3) . . . . ?
C030 P005 O00D C028 -154.6(3) . . . . ?
C030 C03M C03A C02J 0.0 . . . . ?
C03A C02J C02W C02P 0.0 . . . . ?
C02L C01V C029 C025 -178.8(3) . . . . ?
C02L C01V C03Q C02H 179.7(4) . . . . ?
C02Q C01C C01T C00R -176.4(3) . . . . ?
C02Q C01C C01T C028 -0.2(5) . . . . ?
C02Q C01C C022 C01Z -88.0(4) . . . . ?
C02R C00S C016 O00H -3.4(5) . . . . ?
C02R C00S C016 C01G -179.4(4) . . . . ?
C02R C00S C01M C00P 176.0(3) . . . . ?
C02R C00S C01M C018 -4.2(5) . . . . ?
C02S C01X C02U C01K 176.6(3) . . . . ?
C02S C01X C02U C02O -2.0(6) . . . . ?
C02V C00U C013 C01Q -92.8(4) . . . . ?
C02V C00U C01Y C01A 1.3(5) . . . . ?
C02V C00U C01Y C02R -174.2(3) . . . . ?
C031 C02G C02Q O00I 9.3(5) . . . . ?
C031 C02G C02Q C01C -175.1(4) . . . . ?
C032 C017 C01O C00T 178.6(3) . . . . ?
C032 C017 C01O C02T -0.5(6) . . . . ?
C033 C03I C03Z C01D 1.5(8) . . . . ?
C034 C02E C03V C2 1.6(9) . . . . ?
C034 C03E C03X C2 2.0(11) . . . . ?
C035 C019 C01J C03B 178.8(4) . . . . ?
C035 C019 C039 C3 179.0(4) . . . . ?
C039 C019 C01J C03B -0.8(7) . . . . ?
C039 C019 C035 O00V -62.4(5) . . . . ?
C039 C019 C035 C02X 64.2(5) . . . . ?
C03B C02Z C3 C039 -1.0(8) . . . . ?
C03E C034 C03G O00F -113.9(5) . . . . ?
C03E C034 C03G C03S 10.9(6) . . . . ?
C03E C03X C2 C03V -0.3(11) . . . . ?
C03F C027 C03P C1 1.5(11) . . . . ?
C03F C03O C042 C1 2.1(7) . . . . ?
C03G C034 C03E C03X 177.4(5) . . . . ?
C03N C03O C042 C1 179.7(4) . . . . ?
C03O C042 C1 C03P -1.1(8) . . . . ?
C03P C027 C03F C03O -0.5(10) . . . . ?
C03Q C01V C029 C025 1.3(6) . . . . ?
C03Q C01V C02L O020 150.4(4) . . . . ?
C03Q C01V C02L C03W -85.4(5) . . . . ?
C03V C02E C034 C03E 0.0(7) . . . . ?
C03V C02E C034 C03G -179.2(5) . . . . ?
C03Z C01D C01W C021 0.5(7) . . . . ?
C041 C03N C03O C03F -145.1(5) . . . . ?
C041 C03N C03O C042 37.4(6) . . . . ?
C3 C02Z C03B C01J -1.3(9) . . . . ?
C5 P006 O008 C00O -162.2(5) . . . . ?
C5 P006 O00L C00T 160.7(5) . . . . ?
C5 C9 C0 C8 0.0 . . . . ?
C9 C5 C7 C6 0.0 . . . . ?
C9 C0 C8 C6 0.0 . . . . ?
C0 C8 C6 C7 0.0 . . . . ?
C8 C6 C7 C5 0.0 . . . . ?
C7 C5 C9 C0 0.0 . . . . ?
C14 C4 C10 C11 0.0 . . . . ?
C4 C14 C13 C12 0.0 . . . . ?
C4 C10 C11 P001 175.1(3) . . . . ?
C4 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 P001 O007 C024 -164.7(3) . . . . ?
C11 P001 O00Q C02V 165.3(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C13 C14 C4 C10 0.0 . . . . ?
