#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569972.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_1569972
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                93.606(2)
_cell_angle_beta                 100.717(2)
_cell_angle_gamma                107.383(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0451(4)
_cell_length_b                   15.3389(5)
_cell_length_c                   16.7639(6)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.216
_cell_measurement_theta_min      3.808
_cell_volume                     2641.81(16)
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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            91888
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.357
_diffrn_reflns_theta_min         2.704
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1351 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.7958.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 8300 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         18645
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0509P)²+0.5312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                18020
_reflns_number_total             18645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           cu_20220512lwx_jjm_38_0m
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_database_code               1569972
_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. Uiso/Uaniso restraints and constraints
C01Q \\sim C024 \\sim C02W \\sim C03A \\sim C03N \\sim C3: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
C01Z \\sim C8 \\sim C03P \\sim C03W \\sim C041 \\sim C9 \\sim C10 \\sim C11:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(C4)=Sof(H4)=Sof(C0)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(C01Q)=Sof(H01Q)=Sof(C024)=Sof(C02W)=Sof(H02W)=Sof(C03A)=Sof(H03I)=
 Sof(C03N)=Sof(H03N)=Sof(C3)=Sof(H3)=FVAR(1)
 Sof(C8)=Sof(H8)=Sof(H03M)=Sof(C9)=Sof(H9)=1-FVAR(2)
 Sof(H03P)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C038(H038), C03C(H21), C03D(H14), C03J(H03Y)
4.b Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00W(H00C,H00D), C01F(H01A,H01B), C01O(H01J,H01K), C02A(H02G,
 H02H), C032(H03A,H03B)
4.c Aromatic/amide H refined with riding coordinates:
 C014(H014), C01B(H01I), C01D(H01M), C01E(H01L), C01Q(H01Q), C01T(H01T),
 C01W(H01W), C01X(H01X), C01Z(H01Z), C026(H026), C029(H029), C02E(H02I),
 C02F(H22), C02J(H02V), C02K(H12), C02L(H17), C02O(H13), C02Q(H19), C02S(H02Z),
 C02U(H20), C02W(H02W), C02X(H02X), C02Y(H02), C031(H031), C033(H033),
 C037(H037), C03A(H03I), C03E(H03O), C03G(H03W), C8(H8), C03K(H16), C03M(H24),
 C03N(H03N), C03O(H03Z), C03P(H03M), C03P(H03P), C03Q(H03Q), C03R(H03R),
 C03S(H03S), C03T(H03T), C03U(H03U), C03V(H03V), C03X(H03X), C03Z(H1),
 C040(H040), C041(H041), C042(H042), C9(H9), C1(H1A), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C7(H7), C3A(H3A), C10(H10), C11(H11)
4.d Idealised Me refined as rotating group:
 C017(H01C,H01D,H01E), C019(H01F,H01G,H01H), C027(H02A,H02B,H02C), C028(H02D,
 H02E,H02F), C02B(H02P,H02Q,H02R), C02G(H02J,H02K,H02L), C02H(H02S,H02T,H02U),
 C02M(H02Y,H,HA), C02P(H18,HB,HC), C02R(H02M,H02N,H02O), C034(H03C,H03D,H03E),
 C035(H03J,H03K,H03L), C036(H03F,H03G,H03H), C03H(H15,HD,HE), C03L(H23,HF,HG),
 C03Y(H03,HH,HI)
4.e Idealised tetrahedral OH refined as rotating group:
 O00L(H00L), O00Q(H00Q), O00U(H00U), O01A(H01N)
;
_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 0.75989(7) 0.41061(5) 0.71755(5) 0.03127(17) Uani 1 1 d . . . . .
P002 P 0.04135(7) 0.22798(6) 0.53307(5) 0.03275(18) Uani 1 1 d . . . . .
P003 P -0.10052(8) 0.14564(6) 0.06575(5) 0.03545(19) Uani 1 1 d . . . . .
P004 P 1.17802(8) 0.85478(6) 0.93118(5) 0.03651(19) Uani 1 1 d . . . . .
P005 P 1.03310(7) 0.76825(6) 0.46414(5) 0.03314(18) Uani 1 1 d . . . . .
P006 P 0.31006(7) 0.58909(5) 0.27708(5) 0.03464(19) Uani 1 1 d . . . . .
O007 O 1.0269(2) 0.66330(17) 0.45597(13) 0.0360(5) Uani 1 1 d . . . . .
O008 O -0.1812(2) 0.11493(16) 0.13396(13) 0.0328(5) Uani 1 1 d . . . . .
O009 O 0.7050(2) 0.48626(16) 0.71819(15) 0.0389(5) Uani 1 1 d . . . . .
O00A O 0.2519(2) 0.59968(15) 0.35544(16) 0.0386(5) Uani 1 1 d . . . . .
O00B O 1.1633(2) 0.82058(16) 0.52955(13) 0.0345(5) Uani 1 1 d . . . . .
O00C O 1.1984(2) 0.75923(16) 0.95137(14) 0.0376(5) Uani 1 1 d . . . . .
O00D O 0.1919(2) 0.57958(15) 0.20312(15) 0.0363(5) Uani 1 1 d . . . . .
C00E C 0.6502(3) 0.2994(2) 0.7180(2) 0.0363(7) Uani 1 1 d . . . . .
O00F O 0.8761(2) 0.42167(15) 0.79312(14) 0.0345(5) Uani 1 1 d . . . . .
O00G O 0.0360(3) 0.1505(2) 0.0873(2) 0.0538(7) Uani 1 1 d . . . . .
O00H O -0.0878(2) 0.17642(16) 0.46732(13) 0.0344(5) Uani 1 1 d . . . . .
O00I O 0.1574(2) 0.21099(19) 0.51652(15) 0.0432(6) Uani 1 1 d . . . . .
O00J O -0.1255(2) 0.23942(16) 0.04520(14) 0.0351(5) Uani 1 1 d . . . . .
O00K O 0.9169(2) 0.78477(19) 0.48245(15) 0.0429(6) Uani 1 1 d . . . . .
O00L O 0.4553(2) 0.37116(17) 0.30241(17) 0.0476(6) Uani 1 1 d . . . . .
H00L H 0.4174 0.4111 0.2964 0.071 Uiso 1 1 calc R U . . .
O00M O 1.2589(2) 0.88381(16) 0.86315(13) 0.0343(5) Uani 1 1 d . . . . .
O00N O 0.8205(2) 0.39731(15) 0.64130(15) 0.0351(5) Uani 1 1 d . . . . .
C00O C 1.0176(3) 0.6256(2) 0.9446(2) 0.0348(7) Uani 1 1 d . . . . .
C00P C -0.0011(3) 0.4816(2) 0.2849(2) 0.0300(7) Uani 1 1 d . . . . .
H00A H 0.0212 0.5489 0.2838 0.036 Uiso 1 1 calc R U . . .
H00B H -0.0946 0.4578 0.2856 0.036 Uiso 1 1 calc R U . . .
O00Q O 0.6636(3) 0.4231(2) 0.22456(16) 0.0565(7) Uani 1 1 d . . . . .
H00Q H 0.5911 0.4066 0.2377 0.085 Uiso 1 1 calc R U . . .
C00R C 1.0523(3) 0.5589(2) 0.7908(2) 0.0286(6) Uani 1 1 d . . . . .
O00S O 0.0488(2) 0.33306(17) 0.54015(14) 0.0357(5) Uani 1 1 d . . . . .
C00T C 0.9558(3) 0.5105(2) 0.8292(2) 0.0323(7) Uani 1 1 d . . . . .
O00U O 0.6366(2) 0.63717(19) 0.67936(19) 0.0498(6) Uani 1 1 d . . . . .
H00U H 0.6706 0.5960 0.6905 0.075 Uiso 1 1 calc R U . . .
C00V C -0.0617(3) 0.3522(2) 0.16532(19) 0.0294(6) Uani 1 1 d . . . . .
C00W C -0.1716(3) 0.2916(2) 0.1986(2) 0.0288(6) Uani 1 1 d . . . . .
H00C H -0.2420 0.2567 0.1517 0.035 Uiso 1 1 calc R U . . .
H00D H -0.2064 0.3318 0.2299 0.035 Uiso 1 1 calc R U . . .
C00X C 0.0755(3) 0.4650(2) 0.3647(2) 0.0298(6) Uani 1 1 d . . . . .
C00Y C -0.1370(3) 0.2232(2) 0.25355(19) 0.0270(6) Uani 1 1 d . . . . .
C00Z C 0.7913(3) 0.4787(2) 0.5269(2) 0.0347(7) Uani 1 1 d . . . . .
C010 C -0.0021(4) 0.1932(3) 0.6260(2) 0.0391(8) Uani 1 1 d . . . . .
C011 C 1.0487(3) 0.5998(2) 0.58370(19) 0.0294(6) Uani 1 1 d . . . . .
C012 C -0.0416(3) 0.3243(2) 0.0890(2) 0.0320(7) Uani 1 1 d . . . . .
O013 O 1.0441(3) 0.8536(2) 0.91096(18) 0.0495(6) Uani 1 1 d . . . . .
C014 C 1.1933(5) 0.9130(4) 0.2936(3) 0.0712(14) Uani 1 1 d . . . . .
H014 H 1.2599 0.9684 0.2919 0.085 Uiso 1 1 calc R U . . .
C015 C 1.1875(3) 0.7575(2) 0.6573(2) 0.0287(6) Uani 1 1 d . . . . .
C016 C 0.1034(3) 0.3932(2) 0.48612(19) 0.0326(7) Uani 1 1 d . . . . .
C017 C -0.1025(4) -0.0149(3) 0.2156(2) 0.0455(9) Uani 1 1 d . . . . .
H01C H -0.1910 -0.0562 0.1935 0.068 Uiso 1 1 calc R U . . .
H01D H -0.0548 -0.0461 0.2528 0.068 Uiso 1 1 calc R U . . .
H01E H -0.0582 0.0017 0.1706 0.068 Uiso 1 1 calc R U . . .
O018 O 0.3663(2) 0.51446(17) 0.27352(17) 0.0449(6) Uani 1 1 d . . . . .
C019 C 0.0578(4) 0.3412(3) -0.0343(2) 0.0477(9) Uani 1 1 d . . . . .
H01F H 0.0430 0.2747 -0.0386 0.072 Uiso 1 1 calc R U . . .
H01G H 0.1439 0.3724 -0.0443 0.072 Uiso 1 1 calc R U . . .
H01H H -0.0087 0.3540 -0.0750 0.072 Uiso 1 1 calc R U . . .
O01A O 0.4380(3) 0.5837(2) 0.76480(17) 0.0553(7) Uani 1 1 d . . . . .
H01N H 0.4959 0.6117 0.7409 0.083 Uiso 1 1 calc R U . . .
C01B C 0.0717(5) 0.2459(3) 0.6993(2) 0.0512(10) Uani 1 1 d . . . . .
H01I H 0.1374 0.3023 0.6989 0.061 Uiso 1 1 calc R U . . .
C01C C -0.1077(3) 0.0704(2) 0.2614(2) 0.0311(7) Uani 1 1 d . . . . .
C01D C 0.5651(3) 0.7944(2) 0.6613(2) 0.0360(7) Uani 1 1 d . . . . .
H01M H 0.5461 0.7632 0.7069 0.043 Uiso 1 1 calc R U . . .
C01E C 0.4856(5) 0.2520(4) -0.0343(3) 0.0719(13) Uani 1 1 d . . . . .
H01L H 0.5083 0.2242 -0.0791 0.086 Uiso 1 1 calc R U . . .
C01F C 1.1853(3) 0.6683(2) 0.6108(2) 0.0302(7) Uani 1 1 d . . . . .
H01A H 1.2408 0.6397 0.6462 0.036 Uiso 1 1 calc R U . . .
H01B H 1.2224 0.6827 0.5620 0.036 Uiso 1 1 calc R U . . .
C01G C 0.2025(3) 0.5239(2) 0.3963(2) 0.0323(7) Uani 1 1 d . . . . .
C01H C -0.1364(3) 0.1387(2) 0.21886(19) 0.0286(6) Uani 1 1 d . . . . .
C01I C -0.0836(3) 0.0859(2) 0.3471(2) 0.0324(7) Uani 1 1 d . . . . .
C01J C -0.0914(3) 0.1676(2) 0.38228(19) 0.0292(6) Uani 1 1 d . . . . .
C01K C 1.1855(3) 0.9271(2) 0.7341(2) 0.0319(7) Uani 1 1 d . . . . .
C01L C 1.2142(3) 0.8587(2) 0.77795(19) 0.0289(6) Uani 1 1 d . . . . .
C01M C 1.1681(3) 0.8285(2) 0.61442(19) 0.0297(6) Uani 1 1 d . . . . .
C01N C 1.1636(3) 0.9121(2) 0.6494(2) 0.0311(7) Uani 1 1 d . . . . .
C01O C -0.1112(3) 0.3278(2) 0.3865(2) 0.0298(6) Uani 1 1 d . . . . .
H01J H -0.1468 0.3132 0.4359 0.036 Uiso 1 1 calc R U . . .
H01K H -0.1682 0.3559 0.3516 0.036 Uiso 1 1 calc R U . . .
C01P C 0.9352(3) 0.5407(2) 0.9040(2) 0.0346(7) Uani 1 1 d . . . . .
C01Q C 1.2742(16) 0.9954(10) 1.0606(9) 0.036(3) Uani 0.29(2) 1 d . U P A 1
H01Q H 1.1892 0.9995 1.0440 0.044 Uiso 0.29(2) 1 calc R U P A 1
C01R C 1.2129(3) 0.7736(2) 0.74306(19) 0.0272(6) Uani 1 1 d . . . . .
C01S C 0.0249(3) 0.3969(2) 0.4123(2) 0.0295(6) Uani 1 1 d . . . . .
C01T C 0.4772(4) 0.6525(3) 0.9549(2) 0.0507(9) Uani 1 1 d . . . . .
H01T H 0.3874 0.6183 0.9446 0.061 Uiso 1 1 calc R U . . .
C01U C 0.2325(3) 0.4489(2) 0.5151(2) 0.0360(7) Uani 1 1 d . . . . .
C01V C 0.4153(3) 0.2227(2) 0.3477(2) 0.0388(7) Uani 1 1 d . . . . .
C01W C -0.0457(6) 0.1346(4) 0.7742(3) 0.0709(15) Uani 1 1 d . . . . .
H01W H -0.0619 0.1153 0.8250 0.085 Uiso 1 1 calc R U . . .
C01X C 0.4730(4) 0.1269(3) 0.7094(3) 0.0626(12) Uani 1 1 d . . . . .
H01X H 0.4118 0.0671 0.7044 0.075 Uiso 1 1 calc R U . . .
C01Y C -0.1123(3) 0.2392(2) 0.33981(18) 0.0262(6) Uani 1 1 d . . . . .
C01Z C 0.5499(5) 0.7127(4) 0.2995(4) 0.0829(18) Uani 1 1 d . U . . .
H01Z H 0.5795 0.6616 0.3107 0.100 Uiso 1 1 calc R U . . .
C020 C 0.8430(3) 0.5473(3) 0.4804(2) 0.0370(7) Uani 1 1 d . . . . .
C021 C 0.5530(3) 0.6293(3) 0.9057(2) 0.0431(8) Uani 1 1 d . . . . .
C022 C 0.8714(3) 0.4729(2) 0.5995(2) 0.0332(7) Uani 1 1 d . . . . .
C023 C 0.1320(3) 0.4615(2) 0.0908(2) 0.0364(7) Uani 1 1 d . . . . .
C024 C 1.308(2) 0.9285(15) 1.0207(14) 0.035(3) Uani 0.29(2) 1 d . U P A 1
C025 C 1.1127(3) 0.6758(2) 0.9060(2) 0.0323(7) Uani 1 1 d . . . . .
C026 C 1.1731(4) 0.8841(3) 0.3685(3) 0.0570(11) Uani 1 1 d . . . . .
H026 H 1.2262 0.9198 0.4180 0.068 Uiso 1 1 calc R U . . .
C027 C 1.1339(4) 0.9817(3) 0.5954(2) 0.0447(9) Uani 1 1 d . . . . .
H02A H 1.1102 1.0274 0.6274 0.067 Uiso 1 1 calc R U . . .
H02B H 1.0615 0.9502 0.5494 0.067 Uiso 1 1 calc R U . . .
H02C H 1.2108 1.0127 0.5745 0.067 Uiso 1 1 calc R U . . .
C028 C 0.7640(4) 0.5618(3) 0.4019(2) 0.0478(9) Uani 1 1 d . . . . .
H02D H 0.7744 0.5241 0.3559 0.072 Uiso 1 1 calc R U . . .
H02E H 0.7939 0.6269 0.3939 0.072 Uiso 1 1 calc R U . . .
H02F H 0.6721 0.5439 0.4048 0.072 Uiso 1 1 calc R U . . .
C029 C 0.6167(5) 0.8857(3) 0.5294(3) 0.0694(12) Uani 1 1 d . . . . .
H029 H 0.6350 0.9173 0.4839 0.083 Uiso 1 1 calc R U . . .
C02A C 1.2472(3) 0.7062(2) 0.7987(2) 0.0307(7) Uani 1 1 d . . . . .
H02G H 1.3172 0.7413 0.8458 0.037 Uiso 1 1 calc R U . . .
H02H H 1.2820 0.6653 0.7682 0.037 Uiso 1 1 calc R U . . .
C02B C 0.4187(4) 0.5838(3) 0.4937(3) 0.0524(10) Uani 1 1 d . . . . .
H02P H 0.4801 0.5543 0.4788 0.079 Uiso 1 1 calc R U . . .
H02Q H 0.4394 0.6011 0.5531 0.079 Uiso 1 1 calc R U . . .
H02R H 0.4250 0.6390 0.4663 0.079 Uiso 1 1 calc R U . . .
C02C C 1.1341(3) 0.6465(2) 0.8315(2) 0.0296(7) Uani 1 1 d . . . . .
C02D C 0.9964(3) 0.5314(2) 0.6316(2) 0.0295(6) Uani 1 1 d . . . . .
C02E C 0.6891(5) 0.2241(3) 0.7258(5) 0.088(2) Uani 1 1 d . . . . .
H02I H 0.7789 0.2306 0.7329 0.106 Uiso 1 1 calc R U . . .
C02F C 0.6833(4) 0.6824(3) 0.9204(4) 0.0723(14) Uani 1 1 d . . . . .
H22 H 0.7377 0.6695 0.8867 0.087 Uiso 1 1 calc R U . . .
C02G C 0.8275(4) 0.4818(3) 0.9399(2) 0.0436(8) Uani 1 1 d . . . . .
H02J H 0.8653 0.4592 0.9888 0.065 Uiso 1 1 calc R U . . .
H02K H 0.7730 0.4294 0.8994 0.065 Uiso 1 1 calc R U . . .
H02L H 0.7745 0.5187 0.9549 0.065 Uiso 1 1 calc R U . . .
C02H C -0.0546(4) 0.0164(3) 0.4009(2) 0.0457(9) Uani 1 1 d . . . . .
H02S H -0.0949 -0.0456 0.3708 0.069 Uiso 1 1 calc R U . . .
H02T H -0.0898 0.0203 0.4500 0.069 Uiso 1 1 calc R U . . .
H02U H 0.0396 0.0292 0.4167 0.069 Uiso 1 1 calc R U . . .
C02I C 0.6519(3) 0.7746(2) 0.61885(18) 0.0319(6) Uani 1 1 d . . . . .
C02J C -0.3282(5) 0.0630(4) -0.0492(3) 0.0745(14) Uani 1 1 d . . . . .
H02V H -0.3622 0.1070 -0.0274 0.089 Uiso 1 1 calc R U . . .
C02K C 0.3263(4) 0.2641(3) 0.0380(3) 0.0659(13) Uani 1 1 d . . . . .
H12 H 0.2394 0.2432 0.0451 0.079 Uiso 1 1 calc R U . . .
C02L C 0.6774(4) 0.8217(3) 0.5523(2) 0.0523(9) Uani 1 1 d . . . . .
H17 H 0.7370 0.8096 0.5224 0.063 Uiso 1 1 calc R U . . .
C02M C 0.2362(4) 0.5212(3) 0.0531(3) 0.0457(9) Uani 1 1 d . . . . .
H02Y H 0.3120 0.4996 0.0623 0.069 Uiso 1 1 calc R U . . .
H H 0.2613 0.5851 0.0784 0.069 Uiso 1 1 calc R U . . .
HA H 0.2028 0.5176 -0.0058 0.069 Uiso 1 1 calc R U . . .
C02N C -0.1999(4) 0.0667(3) -0.0197(2) 0.0472(9) Uani 1 1 d . . . . .
C02O C 0.5802(4) 0.3225(3) 0.0207(2) 0.0501(9) Uani 1 1 d . . . . .
H13 H 0.6679 0.3405 0.0149 0.060 Uiso 1 1 calc R U . . .
C02P C 0.8516(4) 0.7489(3) 0.6990(3) 0.0671(12) Uani 1 1 d . . . . .
H18 H 0.9049 0.7968 0.6727 0.101 Uiso 1 1 calc R U . . .
HB H 0.8941 0.7020 0.7100 0.101 Uiso 1 1 calc R U . . .
HC H 0.8412 0.7766 0.7506 0.101 Uiso 1 1 calc R U . . .
C02Q C 0.5053(3) 0.8598(2) 0.6377(2) 0.0419(8) Uani 1 1 d . . . . .
H19 H 0.4470 0.8734 0.6678 0.050 Uiso 1 1 calc R U . . .
C02R C 0.6550(4) 0.4115(3) 0.5017(3) 0.0494(9) Uani 1 1 d . . . . .
H02M H 0.6039 0.4214 0.5413 0.074 Uiso 1 1 calc R U . . .
H02N H 0.6586 0.3483 0.5002 0.074 Uiso 1 1 calc R U . . .
H02O H 0.6141 0.4210 0.4473 0.074 Uiso 1 1 calc R U . . .
C02S C -0.4046(8) -0.0063(6) -0.1107(4) 0.114(3) Uani 1 1 d . . . . .
H02Z H -0.4933 -0.0110 -0.1288 0.136 Uiso 1 1 calc R U . . .
C02T C 0.9703(3) 0.6027(2) 0.50918(19) 0.0327(7) Uani 1 1 d . . . . .
C02U C 0.5297(4) 0.9040(3) 0.5720(3) 0.0563(9) Uani 1 1 d . . . . .
H20 H 0.4871 0.9474 0.5555 0.068 Uiso 1 1 calc R U . . .
C02V C 0.0184(3) 0.4392(2) 0.2054(2) 0.0300(7) Uani 1 1 d . . . . .
C02W C 1.4854(16) 1.0505(12) 1.1435(10) 0.040(3) Uani 0.29(2) 1 d . U P A 1
H02W H 1.5484 1.0944 1.1850 0.048 Uiso 0.29(2) 1 calc R U P A 1
C02X C 1.0191(6) 0.7819(4) 0.2239(3) 0.0692(14) Uani 1 1 d . . . . .
H02X H 0.9667 0.7469 0.1740 0.083 Uiso 1 1 calc R U . . .
C02Y C 0.0486(6) 0.2152(4) 0.7732(3) 0.0681(14) Uani 1 1 d . . . . .
H02 H 0.0991 0.2509 0.8234 0.082 Uiso 1 1 calc R U . . .
C02Z C 0.2824(3) 0.5175(2) 0.4676(2) 0.0383(8) Uani 1 1 d . . . . .
C030 C 0.5462(3) 0.3659(3) 0.0831(2) 0.0405(8) Uani 1 1 d . . . . .
C031 C 0.3602(5) 0.2228(4) -0.0238(3) 0.0726(13) Uani 1 1 d . . . . .
H031 H 0.2970 0.1732 -0.0601 0.087 Uiso 1 1 calc R U . . .
C032 C 1.0727(3) 0.5157(2) 0.7120(2) 0.0323(7) Uani 1 1 d . . . . .
H03A H 1.0505 0.4484 0.7137 0.039 Uiso 1 1 calc R U . . .
H03B H 1.1663 0.5394 0.7116 0.039 Uiso 1 1 calc R U . . .
C033 C 0.4327(5) 0.2021(4) 0.7025(5) 0.100(2) Uani 1 1 d . . . . .
H033 H 0.3428 0.1952 0.6953 0.120 Uiso 1 1 calc R U . . .
C034 C 1.0082(4) 0.6628(3) 1.0283(2) 0.0440(8) Uani 1 1 d . . . . .
H03C H 0.9342 0.6863 1.0228 0.066 Uiso 1 1 calc R U . . .
H03D H 1.0883 0.7127 1.0530 0.066 Uiso 1 1 calc R U . . .
H03E H 0.9962 0.6133 1.0632 0.066 Uiso 1 1 calc R U . . .
C035 C 0.3117(4) 0.4345(3) 0.5931(2) 0.0524(10) Uani 1 1 d . . . . .
H03J H 0.2620 0.4304 0.6363 0.079 Uiso 1 1 calc R U . . .
H03K H 0.3924 0.4863 0.6095 0.079 Uiso 1 1 calc R U . . .
H03L H 0.3324 0.3772 0.5846 0.079 Uiso 1 1 calc R U . . .
C036 C 1.1811(4) 1.0134(2) 0.7809(2) 0.0431(8) Uani 1 1 d . . . . .
H03F H 1.0983 1.0006 0.7984 0.065 Uiso 1 1 calc R U . . .
H03G H 1.1893 1.0625 0.7455 0.065 Uiso 1 1 calc R U . . .
H03H H 1.2529 1.0330 0.8291 0.065 Uiso 1 1 calc R U . . .
C037 C -0.0969(4) 0.1109(3) 0.6272(3) 0.0526(10) Uani 1 1 d . . . . .
H037 H -0.1476 0.0749 0.5773 0.063 Uiso 1 1 calc R U . . .
C038 C 0.4970(4) 0.5523(3) 0.8365(2) 0.0513(8) Uani 1 1 d . . . . .
H038 H 0.5689 0.5308 0.8234 0.062 Uiso 1 1 calc R U . . .
C039 C 0.0504(3) 0.3756(2) 0.0499(2) 0.0354(7) Uani 1 1 d . . . . .
C03A C 1.358(2) 1.0546(11) 1.1221(10) 0.038(3) Uani 0.29(2) 1 d . U P A 1
H03I H 1.3324 1.0989 1.1511 0.045 Uiso 0.29(2) 1 calc R U P A 1
C03B C 0.1119(3) 0.4895(2) 0.1658(2) 0.0320(7) Uani 1 1 d . . . . .
C03C C 0.7193(3) 0.7048(2) 0.64281(18) 0.0374(6) Uani 1 1 d . . . . .
H21 H 0.7315 0.6742 0.5919 0.045 Uiso 1 1 calc R U . . .
C03D C 0.6468(3) 0.4444(2) 0.1422(2) 0.0478(7) Uani 1 1 d . . . . .
H14 H 0.7317 0.4526 0.1257 0.057 Uiso 1 1 calc R U . . .
C03E C 0.5249(4) 0.2023(3) 0.3371(3) 0.0515(10) Uani 1 1 d . . . . .
H03O H 0.5647 0.2249 0.2937 0.062 Uiso 1 1 calc R U . . .
C03F C 1.0751(4) 0.8029(3) 0.3709(2) 0.0411(8) Uani 1 1 d . . . . .
C03G C 0.3618(4) 0.1909(3) 0.4111(3) 0.0654(11) Uani 1 1 d . . . . .
H03W H 0.2853 0.2031 0.4192 0.078 Uiso 1 1 calc R U . . .
C03H C 0.6190(5) 0.5352(3) 0.1367(3) 0.0777(13) Uani 1 1 d . . . . .
H15 H 0.5335 0.5288 0.1487 0.117 Uiso 1 1 calc R U . . .
HD H 0.6199 0.5522 0.0813 0.117 Uiso 1 1 calc R U . . .
HE H 0.6857 0.5832 0.1764 0.117 Uiso 1 1 calc R U . . .
C8 C 0.474(2) 0.8543(14) 0.252(2) 0.104(7) Uani 0.56(4) 1 d . U P B 2
H8 H 0.4474 0.9025 0.2287 0.125 Uiso 0.56(4) 1 calc R U P B 2
C03J C 0.3604(3) 0.2811(2) 0.2904(2) 0.0501(8) Uani 1 1 d . . . . .
H03Y H 0.3510 0.2534 0.2330 0.060 Uiso 1 1 calc R U . . .
C03K C 0.4175(4) 0.3372(3) 0.0913(2) 0.0500(9) Uani 1 1 d . . . . .
H16 H 0.3919 0.3676 0.1333 0.060 Uiso 1 1 calc R U . . .
C03L C 0.3913(6) 0.4696(3) 0.8541(3) 0.0799(14) Uani 1 1 d . . . . .
H23 H 0.3123 0.4862 0.8543 0.120 Uiso 1 1 calc R U . . .
HF H 0.4215 0.4521 0.9076 0.120 Uiso 1 1 calc R U . . .
HG H 0.3725 0.4177 0.8115 0.120 Uiso 1 1 calc R U . . .
C03M C 0.7339(6) 0.7541(4) 0.9841(6) 0.111(3) Uani 1 1 d . . . . .
H24 H 0.8231 0.7897 0.9941 0.134 Uiso 1 1 calc R U . . .
C03N C 1.4300(17) 0.9224(12) 1.0381(11) 0.038(3) Uani 0.29(2) 1 d . U P A 1
H03N H 1.4540 0.8791 1.0066 0.046 Uiso 0.29(2) 1 calc R U P A 1
C03O C 0.5777(4) 0.1507(3) 0.3869(4) 0.0755(16) Uani 1 1 d . . . . .
H03Z H 0.6512 0.1353 0.3767 0.091 Uiso 1 1 calc R U . . .
C03P C 0.5990(5) 0.8729(3) 0.2876(4) 0.0674(14) Uani 1 1 d . U . . .
H03M H 0.6567 0.9343 0.3000 0.081 Uiso 0.56(4) 1 calc R U P B 2
H03P H 0.6563 0.9264 0.2731 0.081 Uiso 0.44(4) 1 calc R U P B 1
C03Q C 0.6017(5) 0.1386(3) 0.7236(5) 0.089(2) Uani 1 1 d . . . . .
H03Q H 0.6317 0.0873 0.7321 0.107 Uiso 1 1 calc R U . . .
C03R C 0.9963(5) 0.7523(3) 0.2973(2) 0.0534(10) Uani 1 1 d . . . . .
H03R H 0.9274 0.6977 0.2980 0.064 Uiso 1 1 calc R U . . .
C03S C 1.1167(6) 0.8613(4) 0.2225(3) 0.0718(15) Uani 1 1 d . . . . .
H03S H 1.1315 0.8807 0.1714 0.086 Uiso 1 1 calc R U . . .
C03T C -0.1506(7) 0.0049(4) -0.0552(3) 0.0750(15) Uani 1 1 d . . . . .
H03T H -0.0631 0.0070 -0.0360 0.090 Uiso 1 1 calc R U . . .
C03U C -0.2314(13) -0.0610(5) -0.1199(4) 0.124(4) Uani 1 1 d . . . . .
H03U H -0.1975 -0.1021 -0.1463 0.149 Uiso 1 1 calc R U . . .
C03V C 0.5202(4) 0.2875(3) 0.7058(4) 0.0749(16) Uani 1 1 d . . . . .
H03V H 0.4902 0.3391 0.6996 0.090 Uiso 1 1 calc R U . . .
C03W C 0.4199(3) 0.7009(3) 0.2778(2) 0.0407(8) Uani 1 1 d . U . . .
C03X C -0.3601(13) -0.0666(5) -0.1458(4) 0.136(4) Uani 1 1 d . . . . .
H03X H -0.4159 -0.1131 -0.1881 0.163 Uiso 1 1 calc R U . . .
C03Y C 0.2312(4) 0.2865(3) 0.2990(5) 0.095(2) Uani 1 1 d . . . . .
H03 H 0.2375 0.3141 0.3546 0.143 Uiso 1 1 calc R U . . .
HH H 0.1681 0.2244 0.2888 0.143 Uiso 1 1 calc R U . . .
HI H 0.2028 0.3245 0.2594 0.143 Uiso 1 1 calc R U . . .
C03Z C 0.5241(5) 0.1205(4) 0.4525(4) 0.095(2) Uani 1 1 d . . . . .
H1 H 0.5620 0.0861 0.4888 0.114 Uiso 1 1 calc R U . . .
C040 C 0.5276(6) 0.7238(3) 1.0187(3) 0.0756(14) Uani 1 1 d . . . . .
H040 H 0.4734 0.7375 1.0522 0.091 Uiso 1 1 calc R U . . .
C041 C 0.6389(5) 0.8008(4) 0.3051(5) 0.094(2) Uani 1 1 d . U . . .
H041 H 0.7292 0.8096 0.3217 0.112 Uiso 1 1 calc R U . . .
C042 C -0.1185(5) 0.0804(4) 0.7015(3) 0.0655(13) Uani 1 1 d . . . . .
H042 H -0.1822 0.0232 0.7025 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3779(16) 0.7679(13) 0.2456(15) 0.073(5) Uani 0.56(4) 1 d . U P B 2
H9 H 0.2895 0.7576 0.2205 0.087 Uiso 0.56(4) 1 calc R U P B 2
C1 C 0.6563(8) 0.7740(4) 1.0329(4) 0.106(3) Uani 1 1 d . . . . .
H1A H 0.6921 0.8230 1.0766 0.127 Uiso 1 1 calc R U . . .
C2 C 0.4172(6) 0.1407(5) 0.4641(4) 0.0968(19) Uani 1 1 d . . . . .
H2 H 0.3796 0.1203 0.5089 0.116 Uiso 1 1 calc R U . . .
C3 C 1.5183(13) 0.9815(11) 1.1033(9) 0.041(3) Uani 0.29(2) 1 d . U P A 1
H3 H 1.6017 0.9750 1.1207 0.049 Uiso 0.29(2) 1 calc R U P A 1
C4 C 1.2183(12) 0.9918(5) 1.0552(4) 0.050(2) Uani 0.71(2) 1 d . . P A 2
H4 H 1.1287 0.9850 1.0376 0.060 Uiso 0.71(2) 1 calc R U P A 2
C0 C 1.2713(8) 0.9346(5) 1.0159(5) 0.0365(18) Uani 0.71(2) 1 d . . P A 2
C5 C 1.4183(18) 1.0659(6) 1.1430(5) 0.078(4) Uani 0.71(2) 1 d . . P A 2
H5 H 1.4696 1.1119 1.1869 0.093 Uiso 0.71(2) 1 calc R U P A 2
C6 C 1.2920(16) 1.0575(5) 1.1185(4) 0.068(3) Uani 0.71(2) 1 d . . P A 2
H6 H 1.2548 1.0966 1.1448 0.082 Uiso 0.71(2) 1 calc R U P A 2
C7 C 1.3997(10) 0.9449(8) 1.0409(5) 0.067(2) Uani 0.71(2) 1 d . . P A 2
H7 H 1.4376 0.9074 1.0133 0.081 Uiso 0.71(2) 1 calc R U P A 2
C3A C 1.4768(13) 1.0108(9) 1.1075(7) 0.091(4) Uani 0.71(2) 1 d . . P A 2
H3A H 1.5657 1.0169 1.1271 0.109 Uiso 0.71(2) 1 calc R U P A 2
C10 C 0.4745(19) 0.8685(15) 0.291(2) 0.080(6) Uani 0.44(4) 1 d . U P B 1
H10 H 0.4495 0.9223 0.2965 0.096 Uiso 0.44(4) 1 calc R U P B 1
C11 C 0.387(2) 0.7807(14) 0.285(2) 0.070(6) Uani 0.44(4) 1 d . U P B 1
H11 H 0.2990 0.7752 0.2865 0.084 Uiso 0.44(4) 1 calc R U P B 1
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
O009 P001 C00E 115.84(16) . . ?
O009 P001 O00F 113.74(14) . . ?
O009 P001 O00N 115.07(14) . . ?
O00F P001 C00E 104.41(14) . . ?
O00N P001 C00E 103.00(15) . . ?
O00N P001 O00F 103.25(13) . . ?
O00H P002 O00S 105.02(13) . . ?
O00H P002 C010 102.21(15) . . ?
O00I P002 O00H 114.87(14) . . ?
O00I P002 O00S 114.43(15) . . ?
O00I P002 C010 115.71(15) . . ?
O00S P002 C010 103.02(15) . . ?
O008 P003 O00J 103.61(13) . . ?
O008 P003 C02N 100.80(16) . . ?
O00G P003 O008 115.19(15) . . ?
O00G P003 O00J 115.25(15) . . ?
O00G P003 C02N 117.3(2) . . ?
O00J P003 C02N 102.60(16) . . ?
O00C P004 C024 95.9(7) . . ?
O00C P004 C0 105.2(3) . . ?
O00M P004 O00C 103.75(14) . . ?
O00M P004 C024 96.2(7) . . ?
O00M P004 C0 102.2(3) . . ?
O013 P004 O00C 115.39(15) . . ?
O013 P004 O00M 115.61(15) . . ?
O013 P004 C024 126.0(7) . . ?
O013 P004 C0 113.2(3) . . ?
O007 P005 O00B 105.28(13) . . ?
O007 P005 C03F 102.30(15) . . ?
O00B P005 C03F 102.12(16) . . ?
O00K P005 O007 114.70(15) . . ?
O00K P005 O00B 114.39(14) . . ?
O00K P005 C03F 116.40(16) . . ?
O00A P006 O00D 103.40(13) . . ?
O00A P006 C03W 103.35(16) . . ?
O00D P006 C03W 104.57(15) . . ?
O018 P006 O00A 114.97(15) . . ?
O018 P006 O00D 114.20(15) . . ?
O018 P006 C03W 114.93(16) . . ?
C02T O007 P005 121.5(2) . . ?
C01H O008 P003 126.6(2) . . ?
C01G O00A P006 121.6(2) . . ?
C01M O00B P005 122.30(19) . . ?
C025 O00C P004 120.0(2) . . ?
C03B O00D P006 118.55(19) . . ?
C02E C00E P001 122.7(3) . . ?
C02E C00E C03V 117.9(4) . . ?
C03V C00E P001 119.3(3) . . ?
C00T O00F P001 119.37(19) . . ?
C01J O00H P002 122.43(19) . . ?
C012 O00J P003 120.2(2) . . ?
C03J O00L H00L 109.5 . . ?
C01L O00M P004 126.6(2) . . ?
C022 O00N P001 120.7(2) . . ?
C01P C00O C025 117.5(3) . . ?
C01P C00O C034 122.2(3) . . ?
C025 C00O C034 120.3(3) . . ?
H00A C00P H00B 107.2 . . ?
C00X C00P H00A 108.0 . . ?
C00X C00P H00B 108.0 . . ?
C00X C00P C02V 117.3(2) . . ?
C02V C00P H00A 108.0 . . ?
C02V C00P H00B 108.0 . . ?
C03D O00Q H00Q 109.5 . . ?
C00T C00R C02C 116.7(3) . . ?
C00T C00R C032 120.6(3) . . ?
C02C C00R C032 122.6(3) . . ?
C016 O00S P002 122.3(2) . . ?
C00R C00T O00F 118.8(3) . . ?
C01P C00T O00F 115.9(3) . . ?
C01P C00T C00R 125.2(3) . . ?
C03C O00U H00U 109.5 . . ?
C012 C00V C00W 119.7(3) . . ?
C012 C00V C02V 117.3(3) . . ?
C02V C00V C00W 123.0(3) . . ?
C00V C00W H00C 108.3 . . ?
C00V C00W H00D 108.3 . . ?
C00V C00W C00Y 116.0(2) . . ?
H00C C00W H00D 107.4 . . ?
C00Y C00W H00C 108.3 . . ?
C00Y C00W H00D 108.3 . . ?
C01G C00X C00P 119.2(3) . . ?
C01S C00X C00P 124.1(3) . . ?
C01S C00X C01G 116.6(3) . . ?
C01H C00Y C00W 119.8(3) . . ?
C01H C00Y C01Y 117.2(3) . . ?
C01Y C00Y C00W 122.9(3) . . ?
C020 C00Z C02R 123.4(3) . . ?
C022 C00Z C020 117.2(3) . . ?
C022 C00Z C02R 119.5(3) . . ?
C01B C010 P002 118.2(3) . . ?
C037 C010 P002 121.6(3) . . ?
C037 C010 C01B 119.8(3) . . ?
C02D C011 C01F 122.4(3) . . ?
C02T C011 C01F 120.2(3) . . ?
C02T C011 C02D 117.3(3) . . ?
C00V C012 O00J 118.4(3) . . ?
C039 C012 O00J 116.2(3) . . ?
C039 C012 C00V 125.3(3) . . ?
C026 C014 H014 120.1 . . ?
C03S C014 H014 120.1 . . ?
C03S C014 C026 119.8(5) . . ?
C01M C015 C01F 119.6(3) . . ?
C01M C015 C01R 117.2(3) . . ?
C01R C015 C01F 123.1(3) . . ?
C01S C016 O00S 118.8(3) . . ?
C01S C016 C01U 125.2(3) . . ?
C01U C016 O00S 115.9(3) . . ?
H01C C017 H01D 109.5 . . ?
H01C C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C01C C017 H01C 109.5 . . ?
C01C C017 H01D 109.5 . . ?
C01C C017 H01E 109.5 . . ?
H01F C019 H01G 109.5 . . ?
H01F C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C039 C019 H01F 109.5 . . ?
C039 C019 H01G 109.5 . . ?
C039 C019 H01H 109.5 . . ?
C038 O01A H01N 109.5 . . ?
C010 C01B H01I 120.3 . . ?
C010 C01B C02Y 119.5(5) . . ?
C02Y C01B H01I 120.3 . . ?
C01H C01C C017 119.8(3) . . ?
C01H C01C C01I 117.1(3) . . ?
C01I C01C C017 123.1(3) . . ?
C02I C01D H01M 119.7 . . ?
C02I C01D C02Q 120.5(3) . . ?
C02Q C01D H01M 119.7 . . ?
C02O C01E H01L 119.9 . . ?
C031 C01E H01L 119.9 . . ?
C031 C01E C02O 120.2(5) . . ?
C011 C01F H01A 109.1 . . ?
C011 C01F H01B 109.1 . . ?
C015 C01F C011 112.7(2) . . ?
C015 C01F H01A 109.1 . . ?
C015 C01F H01B 109.1 . . ?
H01A C01F H01B 107.8 . . ?
C00X C01G O00A 118.6(3) . . ?
C02Z C01G O00A 115.8(3) . . ?
C02Z C01G C00X 125.5(3) . . ?
C00Y C01H O008 118.3(3) . . ?
C01C C01H O008 115.6(3) . . ?
C01C C01H C00Y 125.8(3) . . ?
C01C C01I C02H 122.6(3) . . ?
C01J C01I C01C 117.6(3) . . ?
C01J C01I C02H 119.7(3) . . ?
C01I C01J O00H 117.2(3) . . ?
C01I C01J C01Y 125.4(3) . . ?
C01Y C01J O00H 117.3(3) . . ?
C01L C01K C036 118.7(3) . . ?
C01N C01K C01L 117.6(3) . . ?
C01N C01K C036 123.6(3) . . ?
C01K C01L O00M 115.4(3) . . ?
C01R C01L O00M 119.4(3) . . ?
C01R C01L C01K 124.9(3) . . ?
C015 C01M O00B 118.7(3) . . ?
C015 C01M C01N 125.3(3) . . ?
C01N C01M O00B 115.8(3) . . ?
C01K C01N C01M 117.4(3) . . ?
C01K C01N C027 122.5(3) . . ?
C01M C01N C027 120.2(3) . . ?
H01J C01O H01K 107.9 . . ?
C01S C01O H01J 109.2 . . ?
C01S C01O H01K 109.2 . . ?
C01Y C01O H01J 109.2 . . ?
C01Y C01O H01K 109.2 . . ?
C01Y C01O C01S 112.2(2) . . ?
C00O C01P C02G 121.6(3) . . ?
C00T C01P C00O 117.9(3) . . ?
C00T C01P C02G 120.5(3) . . ?
C024 C01Q H01Q 119.4 . . ?
C03A C01Q H01Q 119.4 . . ?
C03A C01Q C024 121.1(13) . . ?
C015 C01R C02A 123.6(3) . . ?
C01L C01R C015 117.3(3) . . ?
C01L C01R C02A 119.0(3) . . ?
C00X C01S C01O 122.9(3) . . ?
C016 C01S C00X 117.8(3) . . ?
C016 C01S C01O 119.2(3) . . ?
C021 C01T H01T 118.9 . . ?
C021 C01T C040 122.2(4) . . ?
C040 C01T H01T 118.9 . . ?
C016 C01U C02Z 116.7(3) . . ?
C016 C01U C035 120.8(3) . . ?
C02Z C01U C035 122.6(3) . . ?
C03E C01V C03J 119.7(3) . . ?
C03G C01V C03E 117.8(4) . . ?
C03G C01V C03J 122.4(3) . . ?
C02Y C01W H01W 119.7 . . ?
C02Y C01W C042 120.6(4) . . ?
C042 C01W H01W 119.7 . . ?
C033 C01X H01X 120.6 . . ?
C03Q C01X H01X 120.6 . . ?
C03Q C01X C033 118.8(4) . . ?
C00Y C01Y C01O 123.3(3) . . ?
C01J C01Y C00Y 116.7(3) . . ?
C01J C01Y C01O 120.0(3) . . ?
C03W C01Z H01Z 120.4 . . ?
C03W C01Z C041 119.2(5) . . ?
C041 C01Z H01Z 120.4 . . ?
C00Z C020 C028 121.8(3) . . ?
C02T C020 C00Z 117.6(3) . . ?
C02T C020 C028 120.5(3) . . ?
C01T C021 C02F 117.7(4) . . ?
C01T C021 C038 121.7(3) . . ?
C02F C021 C038 120.5(4) . . ?
C00Z C022 O00N 115.7(3) . . ?
C02D C022 O00N 118.4(3) . . ?
C02D C022 C00Z 125.9(3) . . ?
C039 C023 C02M 120.7(3) . . ?
C03B C023 C02M 121.7(3) . . ?
C03B C023 C039 117.6(3) . . ?
C01Q C024 P004 114.8(12) . . ?
C03N C024 P004 122.5(15) . . ?
C03N C024 C01Q 122.3(17) . . ?
C00O C025 O00C 115.4(3) . . ?
C02C C025 O00C 119.2(3) . . ?
C02C C025 C00O 125.1(3) . . ?
C014 C026 H026 120.0 . . ?
C014 C026 C03F 120.0(5) . . ?
C03F C026 H026 120.0 . . ?
C01N C027 H02A 109.5 . . ?
C01N C027 H02B 109.5 . . ?
C01N C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
C020 C028 H02D 109.5 . . ?
C020 C028 H02E 109.5 . . ?
C020 C028 H02F 109.5 . . ?
H02D C028 H02E 109.5 . . ?
H02D C028 H02F 109.5 . . ?
H02E C028 H02F 109.5 . . ?
C02L C029 H029 119.7 . . ?
C02L C029 C02U 120.5(4) . . ?
C02U C029 H029 119.7 . . ?
C01R C02A H02G 108.6 . . ?
C01R C02A H02H 108.6 . . ?
C01R C02A C02C 114.7(2) . . ?
H02G C02A H02H 107.6 . . ?
C02C C02A H02G 108.6 . . ?
C02C C02A H02H 108.6 . . ?
H02P C02B H02Q 109.5 . . ?
H02P C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
C02Z C02B H02P 109.5 . . ?
C02Z C02B H02Q 109.5 . . ?
C02Z C02B H02R 109.5 . . ?
C00R C02C C02A 122.8(3) . . ?
C025 C02C C00R 117.6(3) . . ?
C025 C02C C02A 119.5(3) . . ?
C011 C02D C032 123.6(3) . . ?
C022 C02D C011 116.6(3) . . ?
C022 C02D C032 119.7(3) . . ?
C00E C02E H02I 119.3 . . ?
C00E C02E C03Q 121.3(4) . . ?
C03Q C02E H02I 119.3 . . ?
C021 C02F H22 119.9 . . ?
C03M C02F C021 120.1(6) . . ?
C03M C02F H22 119.9 . . ?
C01P C02G H02J 109.5 . . ?
C01P C02G H02K 109.5 . . ?
C01P C02G H02L 109.5 . . ?
H02J C02G H02K 109.5 . . ?
H02J C02G H02L 109.5 . . ?
H02K C02G H02L 109.5 . . ?
C01I C02H H02S 109.5 . . ?
C01I C02H H02T 109.5 . . ?
C01I C02H H02U 109.5 . . ?
H02S C02H H02T 109.5 . . ?
H02S C02H H02U 109.5 . . ?
H02T C02H H02U 109.5 . . ?
C01D C02I C02L 118.2(3) . . ?
C01D C02I C03C 122.1(3) . . ?
C02L C02I C03C 119.7(3) . . ?
C02N C02J H02V 120.8 . . ?
C02S C02J H02V 120.8 . . ?
C02S C02J C02N 118.4(7) . . ?
C031 C02K H12 119.7 . . ?
C031 C02K C03K 120.6(4) . . ?
C03K C02K H12 119.7 . . ?
C029 C02L C02I 120.5(3) . . ?
C029 C02L H17 119.7 . . ?
C02I C02L H17 119.7 . . ?
C023 C02M H02Y 109.5 . . ?
C023 C02M H 109.5 . . ?
C023 C02M HA 109.5 . . ?
H02Y C02M H 109.5 . . ?
H02Y C02M HA 109.5 . . ?
H C02M HA 109.5 . . ?
C02J C02N P003 121.3(4) . . ?
C03T C02N P003 119.0(4) . . ?
C03T C02N C02J 119.7(5) . . ?
C01E C02O H13 120.0 . . ?
C030 C02O C01E 119.9(4) . . ?
C030 C02O H13 120.0 . . ?
H18 C02P HB 109.5 . . ?
H18 C02P HC 109.5 . . ?
HB C02P HC 109.5 . . ?
C03C C02P H18 109.5 . . ?
C03C C02P HB 109.5 . . ?
C03C C02P HC 109.5 . . ?
C01D C02Q H19 119.7 . . ?
C02U C02Q C01D 120.6(3) . . ?
C02U C02Q H19 119.7 . . ?
C00Z C02R H02M 109.5 . . ?
C00Z C02R H02N 109.5 . . ?
C00Z C02R H02O 109.5 . . ?
H02M C02R H02N 109.5 . . ?
H02M C02R H02O 109.5 . . ?
H02N C02R H02O 109.5 . . ?
C02J C02S H02Z 118.4 . . ?
C03X C02S C02J 123.1(8) . . ?
C03X C02S H02Z 118.4 . . ?
C011 C02T O007 117.9(3) . . ?
C020 C02T O007 116.8(3) . . ?
C020 C02T C011 125.2(3) . . ?
C029 C02U H20 120.2 . . ?
C02Q C02U C029 119.6(3) . . ?
C02Q C02U H20 120.2 . . ?
C00V C02V C00P 122.6(3) . . ?
C03B C02V C00P 120.4(3) . . ?
C03B C02V C00V 116.9(3) . . ?
C03A C02W H02W 120.3 . . ?
C3 C02W H02W 120.3 . . ?
C3 C02W C03A 119.4(13) . . ?
C03R C02X H02X 119.7 . . ?
C03S C02X H02X 119.7 . . ?
C03S C02X C03R 120.6(5) . . ?
C01B C02Y H02 119.7 . . ?
C01W C02Y C01B 120.6(5) . . ?
C01W C02Y H02 119.7 . . ?
C01G C02Z C01U 118.0(3) . . ?
C01G C02Z C02B 120.4(3) . . ?
C01U C02Z C02B 121.7(3) . . ?
C02O C030 C03D 120.7(3) . . ?
C02O C030 C03K 119.0(4) . . ?
C03K C030 C03D 120.3(3) . . ?
C01E C031 H031 119.9 . . ?
C02K C031 C01E 120.2(5) . . ?
C02K C031 H031 119.9 . . ?
C00R C032 C02D 117.1(2) . . ?
C00R C032 H03A 108.0 . . ?
C00R C032 H03B 108.0 . . ?
C02D C032 H03A 108.0 . . ?
C02D C032 H03B 108.0 . . ?
H03A C032 H03B 107.3 . . ?
C01X C033 H033 119.7 . . ?
C01X C033 C03V 120.7(4) . . ?
C03V C033 H033 119.7 . . ?
C00O C034 H03C 109.5 . . ?
C00O C034 H03D 109.5 . . ?
C00O C034 H03E 109.5 . . ?
H03C C034 H03D 109.5 . . ?
H03C C034 H03E 109.5 . . ?
H03D C034 H03E 109.5 . . ?
C01U C035 H03J 109.5 . . ?
C01U C035 H03K 109.5 . . ?
C01U C035 H03L 109.5 . . ?
H03J C035 H03K 109.5 . . ?
H03J C035 H03L 109.5 . . ?
H03K C035 H03L 109.5 . . ?
C01K C036 H03F 109.5 . . ?
C01K C036 H03G 109.5 . . ?
C01K C036 H03H 109.5 . . ?
H03F C036 H03G 109.5 . . ?
H03F C036 H03H 109.5 . . ?
H03G C036 H03H 109.5 . . ?
C010 C037 H037 119.9 . . ?
C010 C037 C042 120.3(5) . . ?
C042 C037 H037 119.9 . . ?
O01A C038 C021 110.5(3) . . ?
O01A C038 H038 108.6 . . ?
O01A C038 C03L 106.2(3) . . ?
C021 C038 H038 108.6 . . ?
C021 C038 C03L 114.2(3) . . ?
C03L C038 H038 108.6 . . ?
C012 C039 C019 120.7(3) . . ?
C012 C039 C023 117.3(3) . . ?
C023 C039 C019 122.0(3) . . ?
C01Q C03A C02W 118.9(14) . . ?
C01Q C03A H03I 120.6 . . ?
C02W C03A H03I 120.6 . . ?
C023 C03B O00D 115.7(3) . . ?
C023 C03B C02V 125.7(3) . . ?
C02V C03B O00D 118.5(3) . . ?
O00U C03C C02I 108.2(2) . . ?
O00U C03C C02P 111.7(3) . . ?
O00U C03C H21 108.2 . . ?
C02I C03C C02P 112.2(3) . . ?
C02I C03C H21 108.2 . . ?
C02P C03C H21 108.2 . . ?
O00Q C03D C030 112.2(3) . . ?
O00Q C03D H14 106.8 . . ?
O00Q C03D C03H 111.2(3) . . ?
C030 C03D H14 106.8 . . ?
C03H C03D C030 112.6(3) . . ?
C03H C03D H14 106.8 . . ?
C01V C03E H03O 119.1 . . ?
C03O C03E C01V 121.9(4) . . ?
C03O C03E H03O 119.1 . . ?
C026 C03F P005 122.3(3) . . ?
C026 C03F C03R 119.1(4) . . ?
C03R C03F P005 118.1(3) . . ?
C01V C03G H03W 119.5 . . ?
C01V C03G C2 121.0(4) . . ?
C2 C03G H03W 119.5 . . ?
C03D C03H H15 109.5 . . ?
C03D C03H HD 109.5 . . ?
C03D C03H HE 109.5 . . ?
H15 C03H HD 109.5 . . ?
H15 C03H HE 109.5 . . ?
HD C03H HE 109.5 . . ?
C03P C8 H8 117.7 . . ?
C03P C8 C9 124.5(15) . . ?
C9 C8 H8 117.7 . . ?
O00L C03J C01V 107.5(3) . . ?
O00L C03J H03Y 107.6 . . ?
O00L C03J C03Y 111.4(3) . . ?
C01V C03J H03Y 107.6 . . ?
C03Y C03J C01V 115.0(4) . . ?
C03Y C03J H03Y 107.6 . . ?
C02K C03K C030 119.9(4) . . ?
C02K C03K H16 120.0 . . ?
C030 C03K H16 120.0 . . ?
C038 C03L H23 109.5 . . ?
C038 C03L HF 109.5 . . ?
C038 C03L HG 109.5 . . ?
H23 C03L HF 109.5 . . ?
H23 C03L HG 109.5 . . ?
HF C03L HG 109.5 . . ?
C02F C03M H24 119.7 . . ?
C1 C03M C02F 120.6(5) . . ?
C1 C03M H24 119.7 . . ?
C024 C03N H03N 121.2 . . ?
C024 C03N C3 117.6(15) . . ?
C3 C03N H03N 121.2 . . ?
C03E C03O H03Z 120.2 . . ?
C03E C03O C03Z 119.7(4) . . ?
C03Z C03O H03Z 120.2 . . ?
C8 C03P H03M 121.7 . . ?
C041 C03P C8 116.6(9) . . ?
C041 C03P H03M 121.7 . . ?
C041 C03P H03P 120.5 . . ?
C041 C03P C10 118.9(11) . . ?
C10 C03P H03P 120.5 . . ?
C01X C03Q C02E 120.4(4) . . ?
C01X C03Q H03Q 119.8 . . ?
C02E C03Q H03Q 119.8 . . ?
C02X C03R C03F 119.7(5) . . ?
C02X C03R H03R 120.2 . . ?
C03F C03R H03R 120.2 . . ?
C014 C03S C02X 120.8(4) . . ?
C014 C03S H03S 119.6 . . ?
C02X C03S H03S 119.6 . . ?
C02N C03T H03T 120.5 . . ?
C02N C03T C03U 119.0(7) . . ?
C03U C03T H03T 120.5 . . ?
C03T C03U H03U 119.7 . . ?
C03X C03U C03T 120.5(7) . . ?
C03X C03U H03U 119.7 . . ?
C00E C03V C033 120.8(4) . . ?
C00E C03V H03V 119.6 . . ?
C033 C03V H03V 119.6 . . ?
C01Z C03W P006 117.7(3) . . ?
C01Z C03W C11 115.2(10) . . ?
C9 C03W P006 121.1(7) . . ?
C9 C03W C01Z 120.4(8) . . ?
C11 C03W P006 123.5(8) . . ?
C02S C03X C03U 119.1(7) . . ?
C02S C03X H03X 120.5 . . ?
C03U C03X H03X 120.5 . . ?
C03J C03Y H03 109.5 . . ?
C03J C03Y HH 109.5 . . ?
C03J C03Y HI 109.5 . . ?
H03 C03Y HH 109.5 . . ?
H03 C03Y HI 109.5 . . ?
HH C03Y HI 109.5 . . ?
C03O C03Z H1 120.4 . . ?
C2 C03Z C03O 119.2(4) . . ?
C2 C03Z H1 120.4 . . ?
C01T C040 H040 120.5 . . ?
C1 C040 C01T 119.1(6) . . ?
C1 C040 H040 120.5 . . ?
C01Z C041 H041 119.4 . . ?
C03P C041 C01Z 121.2(5) . . ?
C03P C041 H041 119.4 . . ?
C01W C042 C037 119.3(5) . . ?
C01W C042 H042 120.4 . . ?
C037 C042 H042 120.4 . . ?
C8 C9 H9 122.1 . . ?
C03W C9 C8 115.8(14) . . ?
C03W C9 H9 122.1 . . ?
C03M C1 H1A 119.9 . . ?
C040 C1 C03M 120.2(6) . . ?
C040 C1 H1A 119.9 . . ?
C03G C2 H2 119.8 . . ?
C03Z C2 C03G 120.5(4) . . ?
C03Z C2 H2 119.8 . . ?
C02W C3 H3 119.8 . . ?
C03N C3 C02W 120.3(11) . . ?
C03N C3 H3 119.8 . . ?
C0 C4 H4 119.3 . . ?
C6 C4 H4 119.3 . . ?
C6 C4 C0 121.4(8) . . ?
C4 C0 P004 121.0(5) . . ?
C7 C0 P004 119.8(6) . . ?
C7 C0 C4 119.1(7) . . ?
C6 C5 H5 118.5 . . ?
C6 C5 C3A 123.0(8) . . ?
C3A C5 H5 118.5 . . ?
C4 C6 H6 120.7 . . ?
C5 C6 C4 118.6(8) . . ?
C5 C6 H6 120.7 . . ?
C0 C7 H7 119.8 . . ?
C0 C7 C3A 120.4(8) . . ?
C3A C7 H7 119.8 . . ?
C5 C3A C7 117.4(9) . . ?
C5 C3A H3A 121.3 . . ?
C7 C3A H3A 121.3 . . ?
C03P C10 H10 121.9 . . ?
C03P C10 C11 116.1(17) . . ?
C11 C10 H10 121.9 . . ?
C03W C11 C10 123.5(15) . . ?
C03W C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
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 O009 1.461(2) . ?
P001 C00E 1.773(3) . ?
P001 O00F 1.587(2) . ?
P001 O00N 1.578(2) . ?
P002 O00H 1.583(2) . ?
P002 O00I 1.453(3) . ?
P002 O00S 1.585(3) . ?
P002 C010 1.781(3) . ?
P003 O008 1.587(2) . ?
P003 O00G 1.462(3) . ?
P003 O00J 1.590(3) . ?
P003 C02N 1.768(4) . ?
P004 O00C 1.595(3) . ?
P004 O00M 1.582(2) . ?
P004 O013 1.449(3) . ?
P004 C024 1.90(2) . ?
P004 C0 1.749(8) . ?
P005 O007 1.587(3) . ?
P005 O00B 1.590(2) . ?
P005 O00K 1.462(3) . ?
P005 C03F 1.780(3) . ?
P006 O00A 1.585(3) . ?
P006 O00D 1.589(2) . ?
P006 O018 1.460(3) . ?
P006 C03W 1.778(4) . ?
O007 C02T 1.419(4) . ?
O008 C01H 1.403(4) . ?
O00A C01G 1.407(4) . ?
O00B C01M 1.410(4) . ?
O00C C025 1.414(4) . ?
O00D C03B 1.427(4) . ?
C00E C02E 1.353(6) . ?
C00E C03V 1.367(6) . ?
O00F C00T 1.406(4) . ?
O00H C01J 1.415(4) . ?
O00J C012 1.414(4) . ?
O00L H00L 0.8400 . ?
O00L C03J 1.438(4) . ?
O00M C01L 1.410(4) . ?
O00N C022 1.418(4) . ?
C00O C01P 1.393(5) . ?
C00O C025 1.395(5) . ?
C00O C034 1.514(5) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C00X 1.524(4) . ?
C00P C02V 1.525(5) . ?
O00Q H00Q 0.8400 . ?
O00Q C03D 1.429(4) . ?
C00R C00T 1.395(5) . ?
C00R C02C 1.420(5) . ?
C00R C032 1.524(5) . ?
O00S C016 1.418(4) . ?
C00T C01P 1.392(5) . ?
O00U H00U 0.8400 . ?
O00U C03C 1.417(4) . ?
C00V C00W 1.514(4) . ?
C00V C012 1.402(5) . ?
C00V C02V 1.405(5) . ?
C00W H00C 0.9900 . ?
C00W H00D 0.9900 . ?
C00W C00Y 1.525(4) . ?
C00X C01G 1.404(5) . ?
C00X C01S 1.400(5) . ?
C00Y C01H 1.390(5) . ?
C00Y C01Y 1.412(4) . ?
C00Z C020 1.396(5) . ?
C00Z C022 1.390(5) . ?
C00Z C02R 1.514(5) . ?
C010 C01B 1.391(6) . ?
C010 C037 1.384(6) . ?
C011 C01F 1.525(5) . ?
C011 C02D 1.412(5) . ?
C011 C02T 1.393(5) . ?
C012 C039 1.384(5) . ?
C014 H014 0.9500 . ?
C014 C026 1.392(6) . ?
C014 C03S 1.368(8) . ?
C015 C01F 1.523(5) . ?
C015 C01M 1.389(5) . ?
C015 C01R 1.403(5) . ?
C016 C01S 1.387(5) . ?
C016 C01U 1.401(5) . ?
C017 H01C 0.9800 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 C01C 1.496(5) . ?
C019 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 C039 1.500(5) . ?
O01A H01N 0.8400 . ?
O01A C038 1.438(4) . ?
C01B H01I 0.9500 . ?
C01B C02Y 1.394(6) . ?
C01C C01H 1.384(5) . ?
C01C C01I 1.404(5) . ?
C01D H01M 0.9500 . ?
C01D C02I 1.384(5) . ?
C01D C02Q 1.396(5) . ?
C01E H01L 0.9500 . ?
C01E C02O 1.397(7) . ?
C01E C031 1.371(7) . ?
C01F H01A 0.9900 . ?
C01F H01B 0.9900 . ?
C01G C02Z 1.375(5) . ?
C01I C01J 1.384(5) . ?
C01I C02H 1.506(5) . ?
C01J C01Y 1.398(4) . ?
C01K C01L 1.398(5) . ?
C01K C01N 1.388(5) . ?
C01K C036 1.514(5) . ?
C01L C01R 1.390(5) . ?
C01M C01N 1.395(5) . ?
C01N C027 1.512(5) . ?
C01O H01J 0.9900 . ?
C01O H01K 0.9900 . ?
C01O C01S 1.523(4) . ?
C01O C01Y 1.521(5) . ?
C01P C02G 1.511(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C024 1.37(2) . ?
C01Q C03A 1.33(2) . ?
C01R C02A 1.519(4) . ?
C01T H01T 0.9500 . ?
C01T C021 1.379(5) . ?
C01T C040 1.386(6) . ?
C01U C02Z 1.403(5) . ?
C01U C035 1.501(5) . ?
C01V C03E 1.378(5) . ?
C01V C03G 1.358(5) . ?
C01V C03J 1.519(5) . ?
C01W H01W 0.9500 . ?
C01W C02Y 1.362(8) . ?
C01W C042 1.390(8) . ?
C01X H01X 0.9500 . ?
C01X C033 1.359(7) . ?
C01X C03Q 1.351(7) . ?
C01Z H01Z 0.9500 . ?
C01Z C03W 1.367(6) . ?
C01Z C041 1.400(7) . ?
C020 C028 1.507(5) . ?
C020 C02T 1.384(5) . ?
C021 C02F 1.393(6) . ?
C021 C038 1.500(5) . ?
C022 C02D 1.387(5) . ?
C023 C02M 1.509(5) . ?
C023 C039 1.403(5) . ?
C023 C03B 1.381(5) . ?
C024 C03N 1.355(19) . ?
C025 C02C 1.386(5) . ?
C026 H026 0.9500 . ?
C026 C03F 1.394(6) . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C027 H02C 0.9800 . ?
C028 H02D 0.9800 . ?
C028 H02E 0.9800 . ?
C028 H02F 0.9800 . ?
C029 H029 0.9500 . ?
C029 C02L 1.380(6) . ?
C029 C02U 1.381(6) . ?
C02A H02G 0.9900 . ?
C02A H02H 0.9900 . ?
C02A C02C 1.529(4) . ?
C02B H02P 0.9800 . ?
C02B H02Q 0.9800 . ?
C02B H02R 0.9800 . ?
C02B C02Z 1.508(5) . ?
C02D C032 1.525(5) . ?
C02E H02I 0.9500 . ?
C02E C03Q 1.370(6) . ?
C02F H22 0.9500 . ?
C02F C03M 1.388(10) . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C02H H02S 0.9800 . ?
C02H H02T 0.9800 . ?
C02H H02U 0.9800 . ?
C02I C02L 1.394(5) . ?
C02I C03C 1.510(4) . ?
C02J H02V 0.9500 . ?
C02J C02N 1.393(7) . ?
C02J C02S 1.382(8) . ?
C02K H12 0.9500 . ?
C02K C031 1.349(8) . ?
C02K C03K 1.391(6) . ?
C02L H17 0.9500 . ?
C02M H02Y 0.9800 . ?
C02M H 0.9800 . ?
C02M HA 0.9800 . ?
C02N C03T 1.382(7) . ?
C02O H13 0.9500 . ?
C02O C030 1.374(6) . ?
C02P H18 0.9800 . ?
C02P HB 0.9800 . ?
C02P HC 0.9800 . ?
C02P C03C 1.516(5) . ?
C02Q H19 0.9500 . ?
C02Q C02U 1.356(5) . ?
C02R H02M 0.9800 . ?
C02R H02N 0.9800 . ?
C02R H02O 0.9800 . ?
C02S H02Z 0.9500 . ?
C02S C03X 1.324(13) . ?
C02U H20 0.9500 . ?
C02V C03B 1.395(4) . ?
C02W H02W 0.9500 . ?
C02W C03A 1.407(18) . ?
C02W C3 1.39(2) . ?
C02X H02X 0.9500 . ?
C02X C03R 1.379(6) . ?
C02X C03S 1.369(8) . ?
C02Y H02 0.9500 . ?
C030 C03D 1.519(5) . ?
C030 C03K 1.393(5) . ?
C031 H031 0.9500 . ?
C032 H03A 0.9900 . ?
C032 H03B 0.9900 . ?
C033 H033 0.9500 . ?
C033 C03V 1.366(7) . ?
C034 H03C 0.9800 . ?
C034 H03D 0.9800 . ?
C034 H03E 0.9800 . ?
C035 H03J 0.9800 . ?
C035 H03K 0.9800 . ?
C035 H03L 0.9800 . ?
C036 H03F 0.9800 . ?
C036 H03G 0.9800 . ?
C036 H03H 0.9800 . ?
C037 H037 0.9500 . ?
C037 C042 1.394(6) . ?
C038 H038 1.0000 . ?
C038 C03L 1.532(6) . ?
C03A H03I 0.9500 . ?
C03C H21 1.0000 . ?
C03D H14 1.0000 . ?
C03D C03H 1.518(6) . ?
C03E H03O 0.9500 . ?
C03E C03O 1.357(7) . ?
C03F C03R 1.399(6) . ?
C03G H03W 0.9500 . ?
C03G C2 1.387(7) . ?
C03H H15 0.9800 . ?
C03H HD 0.9800 . ?
C03H HE 0.9800 . ?
C8 H8 0.9500 . ?
C8 C03P 1.34(2) . ?
C8 C9 1.41(2) . ?
C03J H03Y 1.0000 . ?
C03J C03Y 1.487(6) . ?
C03K H16 0.9500 . ?
C03L H23 0.9800 . ?
C03L HF 0.9800 . ?
C03L HG 0.9800 . ?
C03M H24 0.9500 . ?
C03M C1 1.372(11) . ?
C03N H03N 0.9500 . ?
C03N C3 1.39(2) . ?
C03O H03Z 0.9500 . ?
C03O C03Z 1.385(8) . ?
C03P H03M 0.9500 . ?
C03P H03P 0.9500 . ?
C03P C041 1.337(8) . ?
C03P C10 1.37(2) . ?
C03Q H03Q 0.9500 . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03T C03U 1.399(10) . ?
C03U H03U 0.9500 . ?
C03U C03X 1.381(14) . ?
C03V H03V 0.9500 . ?
C03W C9 1.351(17) . ?
C03W C11 1.38(2) . ?
C03X H03X 0.9500 . ?
C03Y H03 0.9800 . ?
C03Y HH 0.9800 . ?
C03Y HI 0.9800 . ?
C03Z H1 0.9500 . ?
C03Z C2 1.350(8) . ?
C040 H040 0.9500 . ?
C040 C1 1.367(9) . ?
C041 H041 0.9500 . ?
C042 H042 0.9500 . ?
C9 H9 0.9500 . ?
C1 H1A 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C0 1.388(10) . ?
C4 C6 1.364(10) . ?
C0 C7 1.359(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.344(14) . ?
C5 C3A 1.376(16) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C3A 1.407(13) . ?
C3A H3A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.39(3) . ?
C11 H11 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 C00E C02E C03Q -178.2(6) . . . . ?
P001 C00E C03V C033 177.4(6) . . . . ?
P001 O00F C00T C00R -78.6(3) . . . . ?
P001 O00F C00T C01P 104.7(3) . . . . ?
P001 O00N C022 C00Z -100.9(3) . . . . ?
P001 O00N C022 C02D 81.9(3) . . . . ?
P002 O00H C01J C01I 97.4(3) . . . . ?
P002 O00H C01J C01Y -87.3(3) . . . . ?
P002 O00S C016 C01S 86.0(3) . . . . ?
P002 O00S C016 C01U -97.9(3) . . . . ?
P002 C010 C01B C02Y -173.4(3) . . . . ?
P002 C010 C037 C042 172.5(3) . . . . ?
P003 O008 C01H C00Y 82.7(3) . . . . ?
P003 O008 C01H C01C -103.6(3) . . . . ?
P003 O00J C012 C00V -82.5(3) . . . . ?
P003 O00J C012 C039 100.9(3) . . . . ?
P003 C02N C03T C03U 176.5(4) . . . . ?
P004 O00C C025 C00O -101.2(3) . . . . ?
P004 O00C C025 C02C 83.6(3) . . . . ?
P004 O00M C01L C01K 103.4(3) . . . . ?
P004 O00M C01L C01R -82.4(3) . . . . ?
P004 C024 C03N C3 178.0(13) . . . . ?
P004 C0 C7 C3A 178.1(7) . . . . ?
P005 O007 C02T C011 -85.9(3) . . . . ?
P005 O007 C02T C020 97.6(3) . . . . ?
P005 O00B C01M C015 85.6(3) . . . . ?
P005 O00B C01M C01N -99.6(3) . . . . ?
P005 C03F C03R C02X 174.3(4) . . . . ?
P006 O00A C01G C00X -81.5(3) . . . . ?
P006 O00A C01G C02Z 102.1(3) . . . . ?
P006 O00D C03B C023 -104.0(3) . . . . ?
P006 O00D C03B C02V 78.4(3) . . . . ?
P006 C03W C9 C8 178.5(11) . . . . ?
P006 C03W C11 C10 175.9(16) . . . . ?
O007 P005 O00B C01M -86.4(3) . . . . ?
O007 P005 C03F C026 -132.9(3) . . . . ?
O007 P005 C03F C03R 55.0(3) . . . . ?
O008 P003 O00J C012 90.2(2) . . . . ?
O008 P003 C02N C02J 59.8(4) . . . . ?
O008 P003 C02N C03T -117.1(3) . . . . ?
O009 P001 C00E C02E -173.1(5) . . . . ?
O009 P001 C00E C03V 10.3(5) . . . . ?
O009 P001 O00F C00T -29.9(3) . . . . ?
O009 P001 O00N C022 27.6(3) . . . . ?
O00A P006 O00D C03B -95.6(2) . . . . ?
O00A P006 C03W C01Z 106.9(4) . . . . ?
O00A P006 C03W C9 -83.6(14) . . . . ?
O00A P006 C03W C11 -50.5(17) . . . . ?
O00A C01G C02Z C01U 173.4(3) . . . . ?
O00A C01G C02Z C02B -5.6(5) . . . . ?
O00B P005 O007 C02T 86.9(3) . . . . ?
O00B P005 C03F C026 -24.1(4) . . . . ?
O00B P005 C03F C03R 163.8(3) . . . . ?
O00B C01M C01N C01K -171.6(3) . . . . ?
O00B C01M C01N C027 9.2(4) . . . . ?
O00C P004 O00M C01L 87.8(3) . . . . ?
O00C P004 C0 C4 -129.3(5) . . . . ?
O00C P004 C0 C7 54.6(7) . . . . ?
O00C C025 C02C C00R 175.1(3) . . . . ?
O00C C025 C02C C02A -1.7(4) . . . . ?
O00D P006 O00A C01G 96.7(2) . . . . ?
O00D P006 C03W C01Z -145.2(4) . . . . ?
O00D P006 C03W C9 24.4(14) . . . . ?
O00D P006 C03W C11 57.4(18) . . . . ?
C00E P001 O00F C00T -157.1(2) . . . . ?
C00E P001 O00N C022 154.6(2) . . . . ?
C00E C02E C03Q C01X 3.3(12) . . . . ?
O00F P001 C00E C02E -47.3(5) . . . . ?
O00F P001 C00E C03V 136.2(4) . . . . ?
O00F P001 O00N C022 -97.0(2) . . . . ?
O00F C00T C01P C00O 175.8(3) . . . . ?
O00F C00T C01P C02G -3.3(4) . . . . ?
O00G P003 O008 C01H 37.2(3) . . . . ?
O00G P003 O00J C012 -36.6(3) . . . . ?
O00G P003 C02N C02J -174.3(4) . . . . ?
O00G P003 C02N C03T 8.7(4) . . . . ?
O00H P002 O00S C016 -85.1(3) . . . . ?
O00H P002 C010 C01B -160.6(3) . . . . ?
O00H P002 C010 C037 26.6(3) . . . . ?
O00H C01J C01Y C00Y -169.9(2) . . . . ?
O00H C01J C01Y C01O 8.6(4) . . . . ?
O00I P002 O00H C01J -40.2(3) . . . . ?
O00I P002 O00S C016 41.8(3) . . . . ?
O00I P002 C010 C01B 73.8(3) . . . . ?
O00I P002 C010 C037 -99.0(3) . . . . ?
O00J P003 O008 C01H -89.6(3) . . . . ?
O00J P003 C02N C02J -47.0(4) . . . . ?
O00J P003 C02N C03T 136.1(3) . . . . ?
O00J C012 C039 C019 0.2(5) . . . . ?
O00J C012 C039 C023 177.9(3) . . . . ?
O00K P005 O007 C02T -39.8(3) . . . . ?
O00K P005 O00B C01M 40.4(3) . . . . ?
O00K P005 C03F C026 101.3(3) . . . . ?
O00K P005 C03F C03R -70.9(3) . . . . ?
O00M P004 O00C C025 -88.8(2) . . . . ?
O00M P004 C0 C4 122.6(5) . . . . ?
O00M P004 C0 C7 -53.5(7) . . . . ?
O00M C01L C01R C015 -170.1(2) . . . . ?
O00M C01L C01R C02A 5.9(4) . . . . ?
O00N P001 C00E C02E 60.3(5) . . . . ?
O00N P001 C00E C03V -116.2(4) . . . . ?
O00N P001 O00F C00T 95.5(2) . . . . ?
O00N C022 C02D C011 173.3(3) . . . . ?
O00N C022 C02D C032 -2.7(4) . . . . ?
C00O C025 C02C C00R 0.4(5) . . . . ?
C00O C025 C02C C02A -176.4(3) . . . . ?
C00P C00X C01G O00A 3.6(4) . . . . ?
C00P C00X C01G C02Z 179.7(3) . . . . ?
C00P C00X C01S C016 -176.2(3) . . . . ?
C00P C00X C01S C01O 3.7(5) . . . . ?
C00P C02V C03B O00D 2.5(4) . . . . ?
C00P C02V C03B C023 -174.8(3) . . . . ?
C00R C00T C01P C00O -0.6(5) . . . . ?
C00R C00T C01P C02G -179.8(3) . . . . ?
O00S P002 O00H C01J 86.5(2) . . . . ?
O00S P002 C010 C01B -51.8(3) . . . . ?
O00S P002 C010 C037 135.4(3) . . . . ?
O00S C016 C01S C00X 171.9(3) . . . . ?
O00S C016 C01S C01O -8.1(4) . . . . ?
O00S C016 C01U C02Z -171.5(3) . . . . ?
O00S C016 C01U C035 8.7(5) . . . . ?
C00T C00R C02C C025 1.0(4) . . . . ?
C00T C00R C02C C02A 177.7(3) . . . . ?
C00T C00R C032 C02D 90.2(4) . . . . ?
C00V C00W C00Y C01H -83.9(4) . . . . ?
C00V C00W C00Y C01Y 99.9(3) . . . . ?
C00V C012 C039 C019 -176.2(3) . . . . ?
C00V C012 C039 C023 1.6(5) . . . . ?
C00V C02V C03B O00D 177.7(2) . . . . ?
C00V C02V C03B C023 0.3(5) . . . . ?
C00W C00V C012 O00J -0.1(4) . . . . ?
C00W C00V C012 C039 176.2(3) . . . . ?
C00W C00V C02V C00P -2.0(4) . . . . ?
C00W C00V C02V C03B -177.0(3) . . . . ?
C00W C00Y C01H O008 -6.7(4) . . . . ?
C00W C00Y C01H C01C -179.6(3) . . . . ?
C00W C00Y C01Y C01J 175.4(3) . . . . ?
C00W C00Y C01Y C01O -3.1(4) . . . . ?
C00X C00P C02V C00V 92.9(3) . . . . ?
C00X C00P C02V C03B -92.2(4) . . . . ?
C00X C01G C02Z C01U -2.7(5) . . . . ?
C00X C01G C02Z C02B 178.3(4) . . . . ?
C00Z C020 C02T O007 171.6(3) . . . . ?
C00Z C020 C02T C011 -4.5(5) . . . . ?
C00Z C022 C02D C011 -3.6(5) . . . . ?
C00Z C022 C02D C032 -179.6(3) . . . . ?
C010 P002 O00H C01J -166.3(2) . . . . ?
C010 P002 O00S C016 168.3(2) . . . . ?
C010 C01B C02Y C01W -0.2(7) . . . . ?
C010 C037 C042 C01W 1.4(7) . . . . ?
C011 C02D C032 C00R 98.1(4) . . . . ?
C012 C00V C00W C00Y 92.4(3) . . . . ?
C012 C00V C02V C00P 174.3(3) . . . . ?
C012 C00V C02V C03B -0.7(4) . . . . ?
O013 P004 O00C C025 38.7(3) . . . . ?
O013 P004 O00M C01L -39.5(3) . . . . ?
O013 P004 C0 C4 -2.4(6) . . . . ?
O013 P004 C0 C7 -178.5(6) . . . . ?
C014 C026 C03F P005 -173.3(4) . . . . ?
C014 C026 C03F C03R -1.2(6) . . . . ?
C015 C01M C01N C01K 2.8(5) . . . . ?
C015 C01M C01N C027 -176.4(3) . . . . ?
C015 C01R C02A C02C -99.4(4) . . . . ?
C016 C01U C02Z C01G -1.0(5) . . . . ?
C016 C01U C02Z C02B 178.0(3) . . . . ?
C017 C01C C01H O008 10.8(4) . . . . ?
C017 C01C C01H C00Y -176.1(3) . . . . ?
C017 C01C C01I C01J 180.0(3) . . . . ?
C017 C01C C01I C02H -2.1(5) . . . . ?
O018 P006 O00A C01G -28.4(3) . . . . ?
O018 P006 O00D C03B 30.0(3) . . . . ?
O018 P006 C03W C01Z -19.2(5) . . . . ?
O018 P006 C03W C9 150.4(14) . . . . ?
O018 P006 C03W C11 -176.6(17) . . . . ?
C01B C010 C037 C042 -0.1(6) . . . . ?
C01C C01I C01J O00H 170.1(3) . . . . ?
C01C C01I C01J C01Y -4.8(5) . . . . ?
C01D C02I C02L C029 -0.4(6) . . . . ?
C01D C02I C03C O00U 29.6(4) . . . . ?
C01D C02I C03C C02P -94.0(4) . . . . ?
C01D C02Q C02U C029 -1.5(7) . . . . ?
C01E C02O C030 C03D -178.4(4) . . . . ?
C01E C02O C030 C03K 1.2(6) . . . . ?
C01F C011 C02D C022 -179.5(3) . . . . ?
C01F C011 C02D C032 -3.6(5) . . . . ?
C01F C011 C02T O007 7.4(4) . . . . ?
C01F C011 C02T C020 -176.5(3) . . . . ?
C01F C015 C01M O00B -8.0(4) . . . . ?
C01F C015 C01M C01N 177.8(3) . . . . ?
C01F C015 C01R C01L 178.9(3) . . . . ?
C01F C015 C01R C02A 3.1(4) . . . . ?
C01G C00X C01S C016 0.0(4) . . . . ?
C01G C00X C01S C01O 180.0(3) . . . . ?
C01H C00Y C01Y C01J -1.0(4) . . . . ?
C01H C00Y C01Y C01O -179.4(3) . . . . ?
C01H C01C C01I C01J 0.5(4) . . . . ?
C01H C01C C01I C02H 178.4(3) . . . . ?
C01I C01C C01H O008 -169.7(3) . . . . ?
C01I C01C C01H C00Y 3.4(5) . . . . ?
C01I C01J C01Y C00Y 5.0(4) . . . . ?
C01I C01J C01Y C01O -176.5(3) . . . . ?
C01K C01L C01R C015 3.5(4) . . . . ?
C01K C01L C01R C02A 179.6(3) . . . . ?
C01L C01K C01N C01M 1.9(4) . . . . ?
C01L C01K C01N C027 -179.0(3) . . . . ?
C01L C01R C02A C02C 84.8(4) . . . . ?
C01M C015 C01F C011 -86.8(3) . . . . ?
C01M C015 C01R C01L 1.1(4) . . . . ?
C01M C015 C01R C02A -174.7(3) . . . . ?
C01N C01K C01L O00M 168.8(3) . . . . ?
C01N C01K C01L C01R -5.1(5) . . . . ?
C01P C00O C025 O00C -176.8(3) . . . . ?
C01P C00O C025 C02C -2.0(5) . . . . ?
C01Q C024 C03N C3 6(3) . . . . ?
C01R C015 C01F C011 95.5(4) . . . . ?
C01R C015 C01M O00B 169.9(3) . . . . ?
C01R C015 C01M C01N -4.4(4) . . . . ?
C01R C02A C02C C00R 91.2(4) . . . . ?
C01R C02A C02C C025 -92.2(3) . . . . ?
C01S C00X C01G O00A -172.8(3) . . . . ?
C01S C00X C01G C02Z 3.2(5) . . . . ?
C01S C016 C01U C02Z 4.3(5) . . . . ?
C01S C016 C01U C035 -175.5(3) . . . . ?
C01S C01O C01Y C00Y -94.3(3) . . . . ?
C01S C01O C01Y C01J 87.4(3) . . . . ?
C01T C021 C02F C03M 1.8(6) . . . . ?
C01T C021 C038 O01A 82.9(4) . . . . ?
C01T C021 C038 C03L -36.7(5) . . . . ?
C01T C040 C1 C03M 0.3(9) . . . . ?
C01U C016 C01S C00X -3.8(5) . . . . ?
C01U C016 C01S C01O 176.3(3) . . . . ?
C01V C03E C03O C03Z -2.8(8) . . . . ?
C01V C03G C2 C03Z -1.6(9) . . . . ?
C01X C033 C03V C00E -1.5(12) . . . . ?
C01Y C00Y C01H O008 169.8(2) . . . . ?
C01Y C00Y C01H C01C -3.2(5) . . . . ?
C01Y C01O C01S C00X 92.4(4) . . . . ?
C01Y C01O C01S C016 -87.6(4) . . . . ?
C01Z C03W C9 C8 -12.3(19) . . . . ?
C01Z C03W C11 C10 18(3) . . . . ?
C020 C00Z C022 O00N -174.2(3) . . . . ?
C020 C00Z C022 C02D 2.8(5) . . . . ?
C021 C01T C040 C1 1.1(7) . . . . ?
C021 C02F C03M C1 -0.6(9) . . . . ?
C022 C00Z C020 C028 -178.2(3) . . . . ?
C022 C00Z C020 C02T 1.2(5) . . . . ?
C022 C02D C032 C00R -86.2(4) . . . . ?
C024 P004 O00C C025 173.4(7) . . . . ?
C024 P004 O00M C01L -174.5(7) . . . . ?
C024 C01Q C03A C02W 3(3) . . . . ?
C024 C03N C3 C02W -6(2) . . . . ?
C025 C00O C01P C00T 2.0(5) . . . . ?
C025 C00O C01P C02G -178.9(3) . . . . ?
C026 C014 C03S C02X 0.9(8) . . . . ?
C026 C03F C03R C02X 1.9(6) . . . . ?
C028 C020 C02T O007 -8.9(5) . . . . ?
C028 C020 C02T C011 175.0(3) . . . . ?
C02C C00R C00T O00F -177.2(2) . . . . ?
C02C C00R C00T C01P -0.9(5) . . . . ?
C02C C00R C032 C02D -94.0(4) . . . . ?
C02D C011 C01F C015 -92.4(4) . . . . ?
C02D C011 C02T O007 -172.4(3) . . . . ?
C02D C011 C02T C020 3.7(5) . . . . ?
C02E C00E C03V C033 0.6(10) . . . . ?
C02F C021 C038 O01A -94.5(4) . . . . ?
C02F C021 C038 C03L 145.9(4) . . . . ?
C02F C03M C1 C040 -0.5(10) . . . . ?
C02H C01I C01J O00H -7.9(4) . . . . ?
C02H C01I C01J C01Y 177.2(3) . . . . ?
C02I C01D C02Q C02U 1.0(6) . . . . ?
C02J C02N C03T C03U -0.5(7) . . . . ?
C02J C02S C03X C03U 0.2(12) . . . . ?
C02L C029 C02U C02Q 1.0(8) . . . . ?
C02L C02I C03C O00U -150.8(3) . . . . ?
C02L C02I C03C C02P 85.6(4) . . . . ?
C02M C023 C039 C012 179.1(3) . . . . ?
C02M C023 C039 C019 -3.2(5) . . . . ?
C02M C023 C03B O00D 2.6(5) . . . . ?
C02M C023 C03B C02V -179.9(3) . . . . ?
C02N P003 O008 C01H 164.4(3) . . . . ?
C02N P003 O00J C012 -165.3(3) . . . . ?
C02N C02J C02S C03X -3.4(11) . . . . ?
C02N C03T C03U C03X -2.7(9) . . . . ?
C02O C01E C031 C02K 2.4(8) . . . . ?
C02O C030 C03D O00Q -117.9(4) . . . . ?
C02O C030 C03D C03H 115.7(4) . . . . ?
C02O C030 C03K C02K 1.7(6) . . . . ?
C02Q C01D C02I C02L 0.0(5) . . . . ?
C02Q C01D C02I C03C 179.6(3) . . . . ?
C02R C00Z C020 C028 2.4(6) . . . . ?
C02R C00Z C020 C02T -178.2(3) . . . . ?
C02R C00Z C022 O00N 5.2(5) . . . . ?
C02R C00Z C022 C02D -177.8(3) . . . . ?
C02S C02J C02N P003 -173.5(5) . . . . ?
C02S C02J C02N C03T 3.4(8) . . . . ?
C02T C011 C01F C015 87.7(4) . . . . ?
C02T C011 C02D C022 0.4(4) . . . . ?
C02T C011 C02D C032 176.2(3) . . . . ?
C02U C029 C02L C02I -0.1(8) . . . . ?
C02V C00P C00X C01G 85.7(4) . . . . ?
C02V C00P C00X C01S -98.2(4) . . . . ?
C02V C00V C00W C00Y -91.4(4) . . . . ?
C02V C00V C012 O00J -176.5(3) . . . . ?
C02V C00V C012 C039 -0.2(5) . . . . ?
C02Y C01W C042 C037 -2.1(7) . . . . ?
C031 C01E C02O C030 -3.3(7) . . . . ?
C031 C02K C03K C030 -2.6(6) . . . . ?
C032 C00R C00T O00F -1.2(4) . . . . ?
C032 C00R C00T C01P 175.1(3) . . . . ?
C032 C00R C02C C025 -175.0(3) . . . . ?
C032 C00R C02C C02A 1.7(4) . . . . ?
C033 C01X C03Q C02E -4.1(11) . . . . ?
C034 C00O C01P C00T -176.7(3) . . . . ?
C034 C00O C01P C02G 2.4(5) . . . . ?
C034 C00O C025 O00C 1.9(5) . . . . ?
C034 C00O C025 C02C 176.8(3) . . . . ?
C035 C01U C02Z C01G 178.8(3) . . . . ?
C035 C01U C02Z C02B -2.2(6) . . . . ?
C036 C01K C01L O00M -10.7(4) . . . . ?
C036 C01K C01L C01R 175.4(3) . . . . ?
C036 C01K C01N C01M -178.7(3) . . . . ?
C036 C01K C01N C027 0.5(5) . . . . ?
C037 C010 C01B C02Y -0.5(6) . . . . ?
C038 C021 C02F C03M 179.4(4) . . . . ?
C039 C023 C03B O00D -176.4(3) . . . . ?
C039 C023 C03B C02V 1.0(5) . . . . ?
C03A C01Q C024 P004 -177.0(14) . . . . ?
C03A C01Q C024 C03N -4(3) . . . . ?
C03A C02W C3 C03N 6(2) . . . . ?
C03B C023 C039 C012 -1.9(5) . . . . ?
C03B C023 C039 C019 175.9(3) . . . . ?
C03C C02I C02L C029 179.9(4) . . . . ?
C03D C030 C03K C02K -178.7(3) . . . . ?
C03E C01V C03G C2 1.1(7) . . . . ?
C03E C01V C03J O00L -64.6(4) . . . . ?
C03E C01V C03J C03Y 170.8(4) . . . . ?
C03E C03O C03Z C2 2.2(9) . . . . ?
C03F P005 O007 C02T -166.7(3) . . . . ?
C03F P005 O00B C01M 167.1(3) . . . . ?
C03G C01V C03E C03O 1.1(6) . . . . ?
C03G C01V C03J O00L 114.0(4) . . . . ?
C03G C01V C03J C03Y -10.7(6) . . . . ?
C8 C03P C041 C01Z -11(2) . . . . ?
C03J C01V C03E C03O 179.8(4) . . . . ?
C03J C01V C03G C2 -177.5(5) . . . . ?
C03K C02K C031 C01E 0.5(7) . . . . ?
C03K C030 C03D O00Q 62.5(4) . . . . ?
C03K C030 C03D C03H -63.9(5) . . . . ?
C03O C03Z C2 C03G 0.0(10) . . . . ?
C03P C8 C9 C03W -1(3) . . . . ?
C03P C10 C11 C03W 1(3) . . . . ?
C03Q C01X C033 C03V 3.2(11) . . . . ?
C03R C02X C03S C014 -0.2(8) . . . . ?
C03S C014 C026 C03F -0.1(8) . . . . ?
C03S C02X C03R C03F -1.2(7) . . . . ?
C03T C03U C03X C02S 2.8(11) . . . . ?
C03V C00E C02E C03Q -1.5(10) . . . . ?
C03W P006 O00A C01G -154.5(2) . . . . ?
C03W P006 O00D C03B 156.5(2) . . . . ?
C03W C01Z C041 C03P -1.7(12) . . . . ?
C040 C01T C021 C02F -2.1(6) . . . . ?
C040 C01T C021 C038 -179.6(4) . . . . ?
C041 C01Z C03W P006 -176.5(6) . . . . ?
C041 C01Z C03W C9 13.9(16) . . . . ?
C041 C01Z C03W C11 -17.2(17) . . . . ?
C041 C03P C10 C11 -21(3) . . . . ?
C042 C01W C02Y C01B 1.5(7) . . . . ?
C9 C8 C03P C041 13(3) . . . . ?
C3 C02W C03A C01Q -4(3) . . . . ?
C4 C0 C7 C3A 2.0(12) . . . . ?
C0 P004 O00C C025 164.2(3) . . . . ?
C0 P004 O00M C01L -162.9(4) . . . . ?
C0 C4 C6 C5 -0.4(10) . . . . ?
C0 C7 C3A C5 -2.7(14) . . . . ?
C6 C4 C0 P004 -176.5(5) . . . . ?
C6 C4 C0 C7 -0.4(10) . . . . ?
C6 C5 C3A C7 1.9(14) . . . . ?
C3A C5 C6 C4 -0.4(12) . . . . ?
C10 C03P C041 C01Z 21.7(19) . . . . ?
