#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569976.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_1569976
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(C5 H12 O)'
_chemical_formula_sum            'C55 H63 O11 P3'
_chemical_formula_weight         992.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.6350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5745(4)
_cell_length_b                   10.2015(2)
_cell_length_c                   24.3748(4)
_cell_measurement_reflns_used    9094
_cell_measurement_temperature    198.0
_cell_measurement_theta_max      68.104
_cell_measurement_theta_min      3.917
_cell_volume                     5017.68(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  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      198.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            208069
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.277
_diffrn_reflns_theta_min         2.189
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8211.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 7520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         17954
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0402
_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)+(0.0657P)²+1.9703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                17034
_reflns_number_total             17954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_original_cell_volume        5017.67(16)
_cod_database_code               1569976
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.808
_shelx_estimated_absorpt_t_min   0.785
_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 C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 H02K-H02Q
 2.2 with sigma of 0.02
 C16-C17
 1.54 with sigma of 0.02
 C9-C24A \\sim C9-C24B
 with sigma of 0.02
 C24A-C20A \\sim C24B-C20B
 with sigma of 0.02
 C21-C20A \\sim C21-C20B
 with sigma of 0.02
3. Others
 Sof(H9B)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(C24B)=Sof(H24A)=Sof(H24B)=1-FVAR(1)
 Sof(H9A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9B), C9(H9A), C3(H3A), C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00X(H00F,H00G), C013(H01F,H01G), C01R(H01A,H01B), C02H(H02Y,
 H), C02J(H02H,H02J), C11(H11A,H11B), C14(H14A,H14B), C20B(H20A,H20B),
 C24B(H24A,H24B), C1(H1B,H1C), C5(H5A,H5B), C16(H16A,H16B), C17(H17A,H17B),
 C24A(H24C,H24D), C20A(H20C,H20D)
4.c Me refined with riding coordinates:
 C21(H21D,H21E,H21F), C21(H21A,H21B,H21C)
4.d Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C012(H012), C017(H017), C019(H019), C01A(H01H), C01C(H01I),
 C01F(H01J), C01N(H01N), C01O(H01O), C01T(H01T), C023(H023), C027(H027),
 C028(H028), C02C(H02G), C02E(H02W), C02F(H02X), C02I(H02I), C02K(H02Z),
 C02L(H02L), C02M(H02), C02R(H02R), C02S(H02S), C02X(H3), C030(H030),
 C032(H032), C036(H036), C038(H038), C03A(H03E), C03B(H03B), C03E(H03F)
4.e Idealised Me refined as rotating group:
 C00Y(H00C,H00D,H00E), C01V(H01C,H01D,H01E), C022(H02T,H02U,H02V), C025(H02A,
 H02B,H02C), C02B(H02D,H02E,H02F), C02T(H1,HA,HB), C02U(H2,HC,HD), C02V(H02K,
 H02M,H02N), C02W(H02O,H02P,H02Q), C02Y(H4,HE,HF), C02Z(H5,HG,HH), C031(H03A,
 H03C,H03D), C2(H2B,H2C,H2D), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C8(H8A,H8B,
 H8C), C10(H10A,H10B,H10C), C4(H4B,H4C,H4D), C18(H18A,H18B,H18C)
4.f Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2A), O4(H4A), O3(H3B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
P01 P 0.98944(4) 1.90110(10) -0.05651(4) 0.0330(2) Uani 1 1 d . . . . .
P02 P 0.29973(4) 0.99896(9) -0.12472(4) 0.0297(2) Uani 1 1 d . . . . .
P03 P 0.64270(4) 1.86377(10) -0.09939(4) 0.0321(2) Uani 1 1 d . . . . .
P04 P 0.69947(4) 2.00670(10) -0.37510(4) 0.0306(2) Uani 1 1 d . . . . .
P05 P 0.36323(5) 1.15465(10) -0.39528(4) 0.0344(2) Uani 1 1 d . . . . .
P06 P 0.01454(4) 1.11864(12) -0.44056(4) 0.0390(2) Uani 1 1 d . . . . .
O007 O 0.23141(11) 0.9249(3) -0.16154(10) 0.0320(6) Uani 1 1 d . . . . .
O008 O 0.29560(13) 1.1422(3) -0.12998(12) 0.0398(6) Uani 1 1 d . . . . .
O009 O 0.70344(11) 1.9417(3) -0.04906(11) 0.0336(6) Uani 1 1 d . . . . .
O00A O 0.39659(11) 1.0443(3) -0.34457(11) 0.0338(6) Uani 1 1 d . . . . .
O00B O 0.95916(11) 1.9750(3) -0.01730(11) 0.0376(6) Uani 1 1 d . . . . .
O00C O 0.65223(11) 2.0765(3) -0.35180(10) 0.0327(6) Uani 1 1 d . . . . .
O00D O 0.34838(11) 0.9329(3) -0.14761(10) 0.0318(6) Uani 1 1 d . . . . .
O00E O 0.04058(15) 1.2481(3) -0.41699(15) 0.0527(8) Uani 1 1 d . . . . .
O00F O 0.02490(11) 1.0127(3) -0.38896(11) 0.0352(6) Uani 1 1 d . . . . .
O00G O 0.97736(11) 2.0010(3) -0.11062(10) 0.0329(6) Uani 1 1 d . . . . .
O00H O 0.35010(15) 1.2764(3) -0.37149(14) 0.0484(7) Uani 1 1 d . . . . .
O00I O 0.30120(12) 1.0824(3) -0.44645(11) 0.0396(7) Uani 1 1 d . . . . .
O00J O 0.04494(12) 1.0510(3) -0.48071(11) 0.0433(7) Uani 1 1 d . . . . .
O00K O 0.60757(11) 1.9690(3) -0.15271(10) 0.0326(6) Uani 1 1 d . . . . .
C00L C 0.19058(15) 0.9141(4) -0.27126(15) 0.0272(7) Uani 1 1 d . . . . .
C00M C 0.74914(17) 2.1720(4) -0.23901(16) 0.0300(8) Uani 1 1 d . . . . .
H00A H 0.7609 2.2363 -0.2053 0.036 Uiso 1 1 calc R U . . .
H00B H 0.7343 2.2218 -0.2778 0.036 Uiso 1 1 calc R U . . .
C00N C 0.08269(15) 1.0051(4) -0.33203(16) 0.0318(8) Uani 1 1 d . . . . .
C00O C 0.37772(16) 1.0279(4) -0.29651(16) 0.0303(8) Uani 1 1 d . . . . .
O00P O 0.65905(15) 1.7417(3) -0.12004(14) 0.0472(7) Uani 1 1 d . . . . .
O00Q O 0.76882(12) 2.0752(3) -0.33853(11) 0.0350(6) Uani 1 1 d . . . . .
C00R C 0.64669(16) 2.0368(4) -0.29891(15) 0.0290(7) Uani 1 1 d . . . . .
C00S C 0.68044(15) 2.0609(4) -0.19138(14) 0.0261(7) Uani 1 1 d . . . . .
C00T C 0.40857(15) 1.0553(4) -0.18973(15) 0.0300(8) Uani 1 1 d . . . . .
O00U O 0.70019(14) 1.8643(3) -0.37113(12) 0.0420(7) Uani 1 1 d . . . . .
C00V C 0.47721(19) 1.2294(5) -0.4002(2) 0.0468(10) Uani 1 1 d . . . . .
H00V H 0.4901 1.2621 -0.3600 0.056 Uiso 1 1 calc R U . . .
C00W C 0.58345(17) 1.9266(4) -0.25669(17) 0.0325(8) Uani 1 1 d . . . . .
C00X C 0.27963(16) 0.8997(4) -0.37123(15) 0.0293(7) Uani 1 1 d . . . . .
H00F H 0.2595 0.8164 -0.3671 0.035 Uiso 1 1 calc R U . . .
H00G H 0.3086 0.8792 -0.3909 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.54884(17) 1.9001(5) -0.37040(16) 0.0402(9) Uani 1 1 d . . . . .
H00C H 0.5628 1.8105 -0.3734 0.060 Uiso 1 1 calc R U . . .
H00D H 0.5515 1.9546 -0.4023 0.060 Uiso 1 1 calc R U . . .
H00E H 0.5031 1.8990 -0.3759 0.060 Uiso 1 1 calc R U . . .
C010 C 0.18379(16) 0.9609(4) -0.22071(15) 0.0301(8) Uani 1 1 d . . . . .
C011 C 0.69178(17) 2.0884(4) -0.24234(16) 0.0285(8) Uani 1 1 d . . . . .
C012 C 0.3550(2) 0.7545(4) 0.02055(19) 0.0400(9) Uani 1 1 d . . . . .
H012 H 0.3548 0.6631 0.0278 0.048 Uiso 1 1 calc R U . . .
C013 C 0.13576(16) 0.8843(4) -0.38863(15) 0.0313(8) Uani 1 1 d . . . . .
H01F H 0.0900 0.8565 -0.4164 0.038 Uiso 1 1 calc R U . . .
H01G H 0.1644 0.8057 -0.3789 0.038 Uiso 1 1 calc R U . . .
C014 C 0.32980(16) 0.9342(4) -0.04913(16) 0.0292(8) Uani 1 1 d . . . . .
C015 C 0.86460(16) 2.0752(4) -0.17031(15) 0.0279(7) Uani 1 1 d . . . . .
C016 C 0.22444(16) 0.9902(4) -0.41361(15) 0.0301(8) Uani 1 1 d . . . . .
C017 C 0.6764(2) 2.2085(4) -0.45786(18) 0.0363(9) Uani 1 1 d . . . . .
H017 H 0.6976 2.2643 -0.4232 0.044 Uiso 1 1 calc R U . . .
C018 C 0.92242(17) 1.9432(4) -0.21708(16) 0.0330(8) Uani 1 1 d . . . . .
C019 C 1.1013(2) 2.0147(6) 0.0363(2) 0.0516(12) Uani 1 1 d . . . . .
H019 H 1.0722 2.0687 0.0448 0.062 Uiso 1 1 calc R U . . .
C01A C 0.4990(3) 1.2025(6) -0.4867(2) 0.0627(15) Uani 1 1 d . . . . .
H01H H 0.5269 1.2163 -0.5059 0.075 Uiso 1 1 calc R U . . .
C01B C 0.11253(18) 1.0663(5) -0.46645(17) 0.0396(10) Uani 1 1 d . . . . .
C01C C 0.3974(2) 1.1212(5) -0.4907(2) 0.0460(10) Uani 1 1 d . . . . .
H01I H 0.3558 1.0790 -0.5126 0.055 Uiso 1 1 calc R U . . .
C01D C 0.81311(19) 1.8589(5) -0.00455(17) 0.0413(9) Uani 1 1 d . . . . .
O01E O 0.96414(14) 1.7697(3) -0.07744(14) 0.0463(7) Uani 1 1 d . . . . .
C01F C 0.38106(19) 0.8387(5) 0.06919(18) 0.0390(9) Uani 1 1 d . . . . .
H01J H 0.3983 0.8055 0.1099 0.047 Uiso 1 1 calc R U . . .
C01G C 0.30997(16) 0.9247(4) -0.25669(15) 0.0257(7) Uani 1 1 d . . . . .
C01H C 0.84505(17) 2.0385(4) -0.07623(15) 0.0286(7) Uani 1 1 d . . . . .
C01I C 0.15855(17) 0.9828(4) -0.42255(16) 0.0327(8) Uani 1 1 d . . . . .
C01J C -0.07218(18) 1.1044(5) -0.48929(18) 0.0431(10) Uani 1 1 d . . . . .
C01K C 0.86929(17) 1.9642(4) -0.27466(16) 0.0335(8) Uani 1 1 d . . . . .
C01L C 0.77961(16) 2.0298(4) -0.08421(15) 0.0286(7) Uani 1 1 d . . . . .
C01M C 0.13717(15) 0.9358(4) -0.32973(15) 0.0280(7) Uani 1 1 d . . . . .
C01N C 0.35636(19) 1.0202(4) -0.00010(17) 0.0388(9) Uani 1 1 d . . . . .
H01N H 0.3567 1.1117 -0.0072 0.047 Uiso 1 1 calc R U . . .
C01O C 0.6154(2) 2.0466(5) -0.55894(19) 0.0457(10) Uani 1 1 d . . . . .
H01O H 0.5951 1.9908 -0.5936 0.055 Uiso 1 1 calc R U . . .
C01P C 0.76680(17) 1.9416(4) -0.04748(16) 0.0334(8) Uani 1 1 d . . . . .
C01Q C 0.58879(17) 1.8533(4) -0.06391(17) 0.0331(8) Uani 1 1 d . . . . .
C01R C 0.72393(16) 2.1180(4) -0.12789(14) 0.0281(7) Uani 1 1 d . . . . .
H01A H 0.7438 2.2006 -0.1332 0.034 Uiso 1 1 calc R U . . .
H01B H 0.6952 2.1405 -0.1083 0.034 Uiso 1 1 calc R U . . .
C01S C 0.67056(17) 2.0752(4) -0.44991(16) 0.0298(8) Uani 1 1 d . . . . .
C01T C 1.2120(2) 1.9525(7) 0.0566(2) 0.0619(15) Uani 1 1 d . . . . .
H01T H 1.2585 1.9644 0.0790 0.074 Uiso 1 1 calc R U . . .
C01U C 0.42079(16) 1.0824(4) -0.24016(17) 0.0299(8) Uani 1 1 d . . . . .
C01V C 0.8683(2) 1.9064(6) -0.33217(18) 0.0503(11) Uani 1 1 d . . . . .
H01C H 0.8588 1.8123 -0.3339 0.075 Uiso 1 1 calc R U . . .
H01D H 0.9115 1.9197 -0.3317 0.075 Uiso 1 1 calc R U . . .
H01E H 0.8339 1.9497 -0.3683 0.075 Uiso 1 1 calc R U . . .
C01W C 0.4167(2) 1.1649(5) -0.43145(18) 0.0394(9) Uani 1 1 d . . . . .
C01X C 0.23775(17) 1.0833(5) -0.44822(16) 0.0374(9) Uani 1 1 d . . . . .
C01Z C 0.13032(18) 1.0337(4) -0.22398(17) 0.0361(9) Uani 1 1 d . . . . .
C020 C 0.1270(2) 1.1600(5) -0.49975(18) 0.0468(11) Uani 1 1 d . . . . .
C021 C 0.32235(16) 0.9536(4) -0.30758(16) 0.0282(7) Uani 1 1 d . . . . .
C022 C 0.47714(18) 1.1682(5) -0.23418(18) 0.0397(9) Uani 1 1 d . . . . .
H02T H 0.4644 1.2604 -0.2354 0.060 Uiso 1 1 calc R U . . .
H02U H 0.4880 1.1504 -0.2682 0.060 Uiso 1 1 calc R U . . .
H02V H 0.5159 1.1499 -0.1951 0.060 Uiso 1 1 calc R U . . .
C023 C 1.1873(2) 1.8587(6) 0.0124(2) 0.0569(14) Uani 1 1 d . . . . .
H023 H 1.2168 1.8056 0.0041 0.068 Uiso 1 1 calc R U . . .
C024 C 0.59375(16) 1.9558(4) -0.30801(16) 0.0315(8) Uani 1 1 d . . . . .
C025 C 0.98068(19) 1.8591(6) -0.20775(18) 0.0479(11) Uani 1 1 d . . . . .
H02A H 1.0040 1.8327 -0.1646 0.072 Uiso 1 1 calc R U . . .
H02B H 1.0108 1.9088 -0.2189 0.072 Uiso 1 1 calc R U . . .
H02C H 0.9652 1.7809 -0.2337 0.072 Uiso 1 1 calc R U . . .
C026 C 0.35475(16) 0.9745(4) -0.19983(15) 0.0281(7) Uani 1 1 d . . . . .
C027 C 0.48653(19) 1.7740(6) -0.0677(2) 0.0530(12) Uani 1 1 d . . . . .
H027 H 0.4451 1.7308 -0.0892 0.064 Uiso 1 1 calc R U . . .
C028 C 0.64018(19) 1.9943(5) -0.50029(16) 0.0381(9) Uani 1 1 d . . . . .
H028 H 0.6362 1.9031 -0.4948 0.046 Uiso 1 1 calc R U . . .
C029 C 0.81123(16) 2.0932(4) -0.22839(15) 0.0276(7) Uani 1 1 d . . . . .
C02A C 0.07812(17) 1.0583(4) -0.28242(18) 0.0350(8) Uani 1 1 d . . . . .
C02B C 0.52831(18) 1.8361(5) -0.26074(18) 0.0430(10) Uani 1 1 d . . . . .
H02D H 0.5030 1.8060 -0.3032 0.065 Uiso 1 1 calc R U . . .
H02E H 0.4989 1.8835 -0.2479 0.065 Uiso 1 1 calc R U . . .
H02F H 0.5475 1.7604 -0.2338 0.065 Uiso 1 1 calc R U . . .
C02C C 1.1195(2) 1.8395(5) -0.02054(19) 0.0458(10) Uani 1 1 d . . . . .
H02G H 1.1028 1.7725 -0.0507 0.055 Uiso 1 1 calc R U . . .
C02D C 0.81704(16) 2.0404(4) -0.27843(15) 0.0315(8) Uani 1 1 d . . . . .
C02E C 0.32872(19) 0.8003(4) -0.03932(18) 0.0343(8) Uani 1 1 d . . . . .
H02W H 0.3104 0.7413 -0.0730 0.041 Uiso 1 1 calc R U . . .
C02F C -0.1149(2) 1.1784(6) -0.4754(2) 0.0538(12) Uani 1 1 d . . . . .
H02X H -0.0977 1.2396 -0.4426 0.065 Uiso 1 1 calc R U . . .
C02G C 0.91917(16) 2.0049(4) -0.16671(15) 0.0294(8) Uani 1 1 d . . . . .
C02H C 0.25259(16) 0.8391(4) -0.26131(15) 0.0273(7) Uani 1 1 d . . . . .
H02Y H 0.2413 0.7767 -0.2957 0.033 Uiso 1 1 calc R U . . .
H H 0.2674 0.7872 -0.2231 0.033 Uiso 1 1 calc R U . . .
C02I C 0.6202(2) 2.1773(5) -0.56703(18) 0.0412(10) Uani 1 1 d . . . . .
H02I H 0.6024 2.2125 -0.6074 0.049 Uiso 1 1 calc R U . . .
C02J C 0.86715(16) 2.1329(4) -0.11138(14) 0.0292(7) Uani 1 1 d . . . . .
H02H H 0.9131 2.1611 -0.0844 0.035 Uiso 1 1 calc R U . . .
H02J H 0.8386 2.2117 -0.1220 0.035 Uiso 1 1 calc R U . . .
C02K C -0.1832(2) 1.1635(6) -0.5095(2) 0.0599(14) Uani 1 1 d . . . . .
H02Z H -0.2126 1.2135 -0.4995 0.072 Uiso 1 1 calc R U . . .
C02L C 1.1692(2) 2.0306(7) 0.0689(2) 0.0681(16) Uani 1 1 d . . . . .
H02L H 1.1865 2.0957 0.1000 0.082 Uiso 1 1 calc R U . . .
C02M C 0.4390(2) 1.1392(6) -0.5182(2) 0.0591(13) Uani 1 1 d . . . . .
H02 H 0.4262 1.1079 -0.5587 0.071 Uiso 1 1 calc R U . . .
C02N C 0.89195(17) 1.9582(4) -0.03125(16) 0.0355(9) Uani 1 1 d . . . . .
C02O C 1.07594(17) 1.9193(4) -0.00918(16) 0.0343(8) Uani 1 1 d . . . . .
C02P C 0.87862(18) 1.8683(5) 0.00501(17) 0.0424(10) Uani 1 1 d . . . . .
C02Q C 0.62547(16) 1.9836(4) -0.20123(15) 0.0294(7) Uani 1 1 d . . . . .
C02R C 0.65082(19) 2.2598(4) -0.51692(18) 0.0383(9) Uani 1 1 d . . . . .
H02R H 0.6543 2.3509 -0.5229 0.046 Uiso 1 1 calc R U . . .
C02S C 0.5662(2) 1.8780(6) 0.02312(19) 0.0508(11) Uani 1 1 d . . . . .
H02S H 0.5793 1.9067 0.0640 0.061 Uiso 1 1 calc R U . . .
C02T C 0.45127(17) 1.1108(5) -0.12702(16) 0.0388(9) Uani 1 1 d . . . . .
H1 H 0.4961 1.0743 -0.1113 0.058 Uiso 1 1 calc R U . . .
HA H 0.4323 1.0878 -0.0992 0.058 Uiso 1 1 calc R U . . .
HB H 0.4533 1.2064 -0.1298 0.058 Uiso 1 1 calc R U . . .
C02U C 0.0723(2) 1.2402(7) -0.5477(2) 0.0662(15) Uani 1 1 d . . . . .
H2 H 0.0492 1.1877 -0.5850 0.099 Uiso 1 1 calc R U . . .
HC H 0.0912 1.3184 -0.5571 0.099 Uiso 1 1 calc R U . . .
HD H 0.0408 1.2666 -0.5322 0.099 Uiso 1 1 calc R U . . .
C02V C 0.7920(2) 1.7656(6) 0.0310(2) 0.0637(15) Uani 1 1 d . . . . .
H02K H 0.8310 1.7196 0.0616 0.096 Uiso 1 1 calc DR U . . .
H02M H 0.7607 1.7018 0.0029 0.096 Uiso 1 1 calc R U . . .
H02N H 0.7707 1.8146 0.0519 0.096 Uiso 1 1 calc R U . . .
C02W C 0.9333(2) 1.7900(6) 0.0543(2) 0.0604(14) Uani 1 1 d . . . . .
H02O H 0.9763 1.8207 0.0586 0.091 Uiso 1 1 calc R U . . .
H02P H 0.9278 1.6971 0.0430 0.091 Uiso 1 1 calc R U . . .
H02Q H 0.9312 1.8015 0.0933 0.091 Uiso 1 1 calc DR U . . .
C02X C 0.5183(2) 1.2456(6) -0.4279(2) 0.0604(14) Uani 1 1 d . . . . .
H3 H 0.5602 1.2868 -0.4061 0.072 Uiso 1 1 calc R U . . .
C02Y C 0.01820(19) 1.1402(5) -0.29093(19) 0.0473(11) Uani 1 1 d . . . . .
H4 H 0.0121 1.1357 -0.2536 0.071 Uiso 1 1 calc R U . . .
HE H -0.0214 1.1061 -0.3257 0.071 Uiso 1 1 calc R U . . .
HF H 0.0254 1.2315 -0.2989 0.071 Uiso 1 1 calc R U . . .
C02Z C 0.1300(2) 1.0861(6) -0.16634(19) 0.0540(13) Uani 1 1 d . . . . .
H5 H 0.1639 1.1543 -0.1486 0.081 Uiso 1 1 calc R U . . .
HG H 0.1395 1.0147 -0.1367 0.081 Uiso 1 1 calc R U . . .
HH H 0.0864 1.1234 -0.1762 0.081 Uiso 1 1 calc R U . . .
C030 C 0.60832(19) 1.8964(5) -0.00408(17) 0.0398(9) Uani 1 1 d . . . . .
H030 H 0.6500 1.9380 0.0181 0.048 Uiso 1 1 calc R U . . .
C031 C 0.2159(2) 1.2730(6) -0.5207(2) 0.0677(16) Uani 1 1 d . . . . .
H03A H 0.2573 1.3129 -0.4908 0.102 Uiso 1 1 calc R U . . .
H03C H 0.1818 1.3409 -0.5384 0.102 Uiso 1 1 calc R U . . .
H03D H 0.2231 1.2310 -0.5533 0.102 Uiso 1 1 calc R U . . .
C032 C 0.3825(2) 0.9724(5) 0.05955(18) 0.0424(10) Uani 1 1 d . . . . .
H032 H 0.4011 1.0307 0.0934 0.051 Uiso 1 1 calc R U . . .
C033 C 0.1932(2) 1.1711(5) -0.4888(2) 0.0472(11) Uani 1 1 d . . . . .
C036 C 0.52817(19) 1.7923(5) -0.0958(2) 0.0444(10) Uani 1 1 d . . . . .
H036 H 0.5148 1.7629 -0.1366 0.053 Uiso 1 1 calc R U . . .
C038 C -0.1651(2) 1.0065(8) -0.5716(3) 0.0754(17) Uani 1 1 d . . . . .
H038 H -0.1826 0.9471 -0.6051 0.091 Uiso 1 1 calc R U . . .
C03A C -0.2076(2) 1.0774(6) -0.5568(2) 0.0628(15) Uani 1 1 d . . . . .
H03E H -0.2541 1.0662 -0.5798 0.075 Uiso 1 1 calc R U . . .
C03B C 0.5057(2) 1.8186(6) -0.0091(2) 0.0545(13) Uani 1 1 d . . . . .
H03B H 0.4769 1.8082 0.0095 0.065 Uiso 1 1 calc R U . . .
C03E C -0.0973(2) 1.0203(6) -0.5385(2) 0.0599(14) Uani 1 1 d . . . . .
H03F H -0.0684 0.9721 -0.5496 0.072 Uiso 1 1 calc R U . . .
O1 O 0.3000(2) 1.3709(3) -0.18557(15) 0.0713(10) Uani 1 1 d . . . . .
H1A H 0.2853 1.3087 -0.1726 0.107 Uiso 1 1 calc R U . . .
C2 C 0.2326(4) 1.2748(6) -0.2868(3) 0.085(2) Uani 1 1 d . . . . .
H2B H 0.2255 1.1949 -0.2682 0.127 Uiso 1 1 calc R U . . .
H2C H 0.2342 1.2525 -0.3252 0.127 Uiso 1 1 calc R U . . .
H2D H 0.1961 1.3361 -0.2953 0.127 Uiso 1 1 calc R U . . .
C6 C 0.2964(3) 1.3368(4) -0.2437(2) 0.0566(11) Uani 1 1 d . . . . .
H6 H 0.3327 1.2727 -0.2363 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4043(5) 1.6018(10) -0.2595(4) 0.127(3) Uani 1 1 d . . . . .
H7A H 0.4031 1.5563 -0.2954 0.191 Uiso 1 1 calc R U . . .
H7B H 0.4502 1.6240 -0.2312 0.191 Uiso 1 1 calc R U . . .
H7C H 0.3779 1.6823 -0.2727 0.191 Uiso 1 1 calc R U . . .
C11 C 0.3109(2) 1.4600(5) -0.2699(2) 0.0543(11) Uani 1 1 d . . . . .
H11A H 0.3094 1.4393 -0.3103 0.065 Uiso 1 1 calc R U . . .
H11B H 0.2760 1.5257 -0.2768 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3774(3) 1.5182(9) -0.2289(3) 0.097(2) Uani 1 1 d . . . . .
H14A H 0.3733 1.5693 -0.1963 0.116 Uiso 1 1 calc R U . . .
H14B H 0.4091 1.4460 -0.2089 0.116 Uiso 1 1 calc R U . . .
O2 O -0.2562(4) 1.6348(5) -0.3051(2) 0.140(3) Uani 1 1 d . . . . .
H2A H -0.2892 1.6750 -0.3313 0.211 Uiso 1 1 calc R U . . .
C9 C -0.2611(3) 1.6268(6) -0.2499(3) 0.0813(16) Uani 1 1 d D . . . .
H9B H -0.2283 1.5586 -0.2247 0.098 Uiso 0.486(16) 1 calc R U P A 2
H9A H -0.2294 1.5571 -0.2246 0.098 Uiso 0.514(16) 1 calc R U P A 1
C12 C -0.2400(4) 1.7484(7) -0.2149(3) 0.0823(19) Uani 1 1 d . . . . .
H12A H -0.2661 1.8215 -0.2403 0.123 Uiso 1 1 calc R U . . .
H12B H -0.1929 1.7635 -0.2031 0.123 Uiso 1 1 calc R U . . .
H12C H -0.2467 1.7418 -0.1780 0.123 Uiso 1 1 calc R U . . .
C20B C -0.3639(12) 1.480(2) -0.2695(14) 0.159(11) Uani 0.486(16) 1 d D . P A 2
H20A H -0.3873 1.4492 -0.3125 0.190 Uiso 0.486(16) 1 calc R U P A 2
H20B H -0.3298 1.4118 -0.2491 0.190 Uiso 0.486(16) 1 calc R U P A 2
C21 C -0.4088(4) 1.4328(10) -0.2511(4) 0.139(4) Uani 1 1 d D . . . .
H21D H -0.4170 1.3397 -0.2618 0.209 Uiso 0.486(16) 1 calc R U P A 2
H21E H -0.3912 1.4432 -0.2066 0.209 Uiso 0.486(16) 1 calc R U P A 2
H21F H -0.4504 1.4817 -0.2718 0.209 Uiso 0.486(16) 1 calc R U P A 2
H21A H -0.4039 1.3553 -0.2257 0.209 Uiso 0.514(16) 1 calc R U P A 1
H21B H -0.4423 1.4913 -0.2493 0.209 Uiso 0.514(16) 1 calc R U P A 1
H21C H -0.4226 1.4057 -0.2937 0.209 Uiso 0.514(16) 1 calc R U P A 1
C24B C -0.3267(5) 1.5601(11) -0.2779(5) 0.064(3) Uani 0.486(16) 1 d D . P A 2
H24A H -0.3566 1.6369 -0.2930 0.077 Uiso 0.486(16) 1 calc R U P A 2
H24B H -0.3264 1.5228 -0.3152 0.077 Uiso 0.486(16) 1 calc R U P A 2
O4 O -0.2269(2) 1.3975(5) -0.3387(2) 0.0944(13) Uani 1 1 d . . . . .
H4A H -0.2514 1.4521 -0.3648 0.142 Uiso 1 1 calc R U . . .
C3 C -0.1641(4) 1.3948(8) -0.3386(3) 0.0938(19) Uani 1 1 d . . . . .
H3A H -0.1513 1.3006 -0.3375 0.113 Uiso 1 1 calc R U . . .
C8 C -0.1637(6) 1.4527(12) -0.3927(4) 0.164(5) Uani 1 1 d . . . . .
H8A H -0.1847 1.3924 -0.4274 0.246 Uiso 1 1 calc R U . . .
H8B H -0.1179 1.4693 -0.3850 0.246 Uiso 1 1 calc R U . . .
H8C H -0.1883 1.5355 -0.4022 0.246 Uiso 1 1 calc R U . . .
C1 C -0.1004(4) 1.4031(8) -0.2195(4) 0.125(3) Uani 1 1 d . . . . .
H1B H -0.1439 1.3909 -0.2194 0.150 Uiso 1 1 calc R U . . .
H1C H -0.0783 1.3168 -0.2132 0.150 Uiso 1 1 calc R U . . .
C10 C -0.0603(5) 1.4924(13) -0.1722(4) 0.160(4) Uani 1 1 d . . . . .
H10A H -0.0772 1.5817 -0.1839 0.240 Uiso 1 1 calc R U . . .
H10B H -0.0145 1.4880 -0.1664 0.240 Uiso 1 1 calc R U . . .
H10C H -0.0616 1.4687 -0.1338 0.240 Uiso 1 1 calc R U . . .
C5 C -0.1094(4) 1.4626(11) -0.2790(4) 0.128(3) Uani 1 1 d . . . . .
H5A H -0.0665 1.4589 -0.2808 0.154 Uiso 1 1 calc R U . . .
H5B H -0.1212 1.5562 -0.2793 0.154 Uiso 1 1 calc R U . . .
O3 O 0.2552(3) 1.5662(6) -0.1380(3) 0.127(2) Uani 1 1 d . . . . .
H3B H 0.2702 1.5101 -0.1537 0.190 Uiso 1 1 calc R U . . .
C16 C 0.1470(5) 1.5900(9) -0.2212(3) 0.146(4) Uani 1 1 d D . . . .
H16A H 0.1398 1.6850 -0.2184 0.175 Uiso 1 1 calc R U . . .
H16B H 0.1753 1.5815 -0.2424 0.175 Uiso 1 1 calc R U . . .
C15 C 0.1872(3) 1.5412(6) -0.1565(3) 0.0820(17) Uani 1 1 d . . . . .
H15 H 0.1801 1.4449 -0.1548 0.098 Uiso 1 1 calc R U . . .
C4 C 0.1708(4) 1.6108(8) -0.1105(3) 0.099(2) Uani 1 1 d . . . . .
H4B H 0.2015 1.5823 -0.0690 0.148 Uiso 1 1 calc R U . . .
H4C H 0.1253 1.5896 -0.1185 0.148 Uiso 1 1 calc R U . . .
H4D H 0.1750 1.7056 -0.1141 0.148 Uiso 1 1 calc R U . . .
C17 C 0.0868(6) 1.5367(13) -0.2591(5) 0.206(7) Uani 1 1 d D . . . .
H17A H 0.0931 1.4406 -0.2583 0.247 Uiso 1 1 calc R U . . .
H17B H 0.0571 1.5539 -0.2400 0.247 Uiso 1 1 calc R U . . .
C18 C 0.0532(5) 1.5717(19) -0.3189(4) 0.213(8) Uani 1 1 d . . . . .
H18A H 0.0558 1.5008 -0.3449 0.320 Uiso 1 1 calc R U . . .
H18B H 0.0728 1.6515 -0.3262 0.320 Uiso 1 1 calc R U . . .
H18C H 0.0067 1.5881 -0.3289 0.320 Uiso 1 1 calc R U . . .
C24A C -0.3256(7) 1.6051(17) -0.2444(9) 0.104(6) Uani 0.514(16) 1 d D . P A 1
H24C H -0.3262 1.6748 -0.2164 0.124 Uiso 0.514(16) 1 calc R U P A 1
H24D H -0.3617 1.6266 -0.2853 0.124 Uiso 0.514(16) 1 calc R U P A 1
C20A C -0.3444(6) 1.5028(13) -0.2278(6) 0.069(3) Uani 0.514(16) 1 d D . P A 1
H20C H -0.3324 1.5189 -0.1840 0.082 Uiso 0.514(16) 1 calc R U P A 1
H20D H -0.3131 1.4347 -0.2277 0.082 Uiso 0.514(16) 1 calc R U P A 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
O00B P01 C02O 101.74(16) . . ?
O00G P01 O00B 103.55(15) . . ?
O00G P01 C02O 101.63(16) . . ?
O01E P01 O00B 116.08(17) . . ?
O01E P01 O00G 113.86(16) . . ?
O01E P01 C02O 117.9(2) . . ?
O007 P02 O00D 104.45(14) . . ?
O007 P02 C014 103.41(15) . . ?
O008 P02 O007 114.69(16) . . ?
O008 P02 O00D 114.78(17) . . ?
O008 P02 C014 116.09(18) . . ?
O00D P02 C014 101.74(15) . . ?
O009 P03 O00K 103.58(14) . . ?
O009 P03 C01Q 101.32(16) . . ?
O00K P03 C01Q 103.70(15) . . ?
O00P P03 O009 115.64(16) . . ?
O00P P03 O00K 113.94(16) . . ?
O00P P03 C01Q 116.85(19) . . ?
O00C P04 C01S 101.18(15) . . ?
O00Q P04 O00C 104.79(15) . . ?
O00Q P04 C01S 102.71(16) . . ?
O00U P04 O00C 114.46(17) . . ?
O00U P04 O00Q 115.25(17) . . ?
O00U P04 C01S 116.61(18) . . ?
O00A P05 C01W 103.60(16) . . ?
O00H P05 O00A 113.83(16) . . ?
O00H P05 O00I 116.47(17) . . ?
O00H P05 C01W 116.7(2) . . ?
O00I P05 O00A 103.11(15) . . ?
O00I P05 C01W 101.16(17) . . ?
O00E P06 O00F 114.43(18) . . ?
O00E P06 O00J 115.43(19) . . ?
O00E P06 C01J 117.7(2) . . ?
O00F P06 C01J 101.49(18) . . ?
O00J P06 O00F 103.96(16) . . ?
O00J P06 C01J 101.74(18) . . ?
C010 O007 P02 123.9(2) . . ?
C01P O009 P03 122.3(2) . . ?
C00O O00A P05 120.7(2) . . ?
C02N O00B P01 120.2(2) . . ?
C00R O00C P04 123.3(2) . . ?
C026 O00D P02 123.8(2) . . ?
C00N O00F P06 123.7(2) . . ?
C02G O00G P01 124.2(2) . . ?
C01X O00I P05 123.3(3) . . ?
C01B O00J P06 121.3(3) . . ?
C02Q O00K P03 121.7(2) . . ?
C010 C00L C01M 117.2(3) . . ?
C010 C00L C02H 119.4(3) . . ?
C01M C00L C02H 123.4(3) . . ?
H00A C00M H00B 107.6 . . ?
C011 C00M H00A 108.8 . . ?
C011 C00M H00B 108.8 . . ?
C011 C00M C029 114.0(3) . . ?
C029 C00M H00A 108.8 . . ?
C029 C00M H00B 108.8 . . ?
C01M C00N O00F 118.3(3) . . ?
C02A C00N O00F 116.2(3) . . ?
C02A C00N C01M 125.3(3) . . ?
C01U C00O O00A 115.4(3) . . ?
C021 C00O O00A 118.8(3) . . ?
C021 C00O C01U 125.6(3) . . ?
C02D O00Q P04 125.4(2) . . ?
C011 C00R O00C 118.0(3) . . ?
C024 C00R O00C 116.7(3) . . ?
C024 C00R C011 125.2(3) . . ?
C011 C00S C01R 122.1(3) . . ?
C02Q C00S C011 117.4(3) . . ?
C02Q C00S C01R 120.5(3) . . ?
C01U C00T C02T 121.9(3) . . ?
C026 C00T C01U 117.3(3) . . ?
C026 C00T C02T 120.8(3) . . ?
C01W C00V H00V 120.1 . . ?
C02X C00V H00V 120.1 . . ?
C02X C00V C01W 119.9(5) . . ?
C024 C00W C02B 122.0(3) . . ?
C02Q C00W C024 117.8(3) . . ?
C02Q C00W C02B 120.2(3) . . ?
H00F C00X H00G 107.5 . . ?
C016 C00X H00F 108.5 . . ?
C016 C00X H00G 108.5 . . ?
C021 C00X H00F 108.5 . . ?
C021 C00X H00G 108.5 . . ?
C021 C00X C016 115.2(3) . . ?
H00C C00Y H00D 109.5 . . ?
H00C C00Y H00E 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
C024 C00Y H00C 109.5 . . ?
C024 C00Y H00D 109.5 . . ?
C024 C00Y H00E 109.5 . . ?
C00L C010 O007 118.7(3) . . ?
C01Z C010 O007 116.3(3) . . ?
C01Z C010 C00L 124.8(3) . . ?
C00R C011 C00M 119.3(3) . . ?
C00R C011 C00S 117.2(3) . . ?
C00S C011 C00M 123.5(3) . . ?
C01F C012 H012 119.5 . . ?
C01F C012 C02E 121.1(4) . . ?
C02E C012 H012 119.5 . . ?
H01F C013 H01G 107.6 . . ?
C01I C013 H01F 108.6 . . ?
C01I C013 H01G 108.6 . . ?
C01M C013 H01F 108.6 . . ?
C01M C013 H01G 108.6 . . ?
C01M C013 C01I 114.5(3) . . ?
C01N C014 P02 118.4(3) . . ?
C01N C014 C02E 120.6(4) . . ?
C02E C014 P02 121.0(3) . . ?
C029 C015 C02J 123.5(3) . . ?
C02G C015 C029 117.8(3) . . ?
C02G C015 C02J 118.6(3) . . ?
C01I C016 C00X 124.1(3) . . ?
C01X C016 C00X 119.5(3) . . ?
C01X C016 C01I 116.4(3) . . ?
C01S C017 H017 120.3 . . ?
C01S C017 C02R 119.4(4) . . ?
C02R C017 H017 120.3 . . ?
C01K C018 C025 122.7(3) . . ?
C01K C018 C02G 116.8(3) . . ?
C02G C018 C025 120.5(3) . . ?
C02L C019 H019 120.2 . . ?
C02L C019 C02O 119.7(4) . . ?
C02O C019 H019 120.2 . . ?
C02M C01A H01H 119.8 . . ?
C02X C01A H01H 119.8 . . ?
C02X C01A C02M 120.3(4) . . ?
C01I C01B O00J 118.1(4) . . ?
C020 C01B O00J 116.4(3) . . ?
C020 C01B C01I 125.5(4) . . ?
C01W C01C H01I 120.1 . . ?
C01W C01C C02M 119.8(4) . . ?
C02M C01C H01I 120.1 . . ?
C01P C01D C02P 118.0(4) . . ?
C01P C01D C02V 119.7(4) . . ?
C02P C01D C02V 122.3(4) . . ?
C012 C01F H01J 119.8 . . ?
C012 C01F C032 120.4(4) . . ?
C032 C01F H01J 119.8 . . ?
C021 C01G C02H 123.3(3) . . ?
C026 C01G C021 117.0(3) . . ?
C026 C01G C02H 119.7(3) . . ?
C01L C01H C02J 123.7(3) . . ?
C02N C01H C01L 116.9(3) . . ?
C02N C01H C02J 119.4(3) . . ?
C016 C01I C013 122.7(3) . . ?
C01B C01I C013 120.0(3) . . ?
C01B C01I C016 117.2(4) . . ?
C02F C01J P06 118.1(4) . . ?
C03E C01J P06 122.2(3) . . ?
C03E C01J C02F 119.6(4) . . ?
C018 C01K C01V 121.5(3) . . ?
C02D C01K C018 118.5(3) . . ?
C02D C01K C01V 120.1(3) . . ?
C01H C01L C01R 123.1(3) . . ?
C01P C01L C01H 117.5(3) . . ?
C01P C01L C01R 119.2(3) . . ?
C00L C01M C013 123.2(3) . . ?
C00N C01M C00L 117.2(3) . . ?
C00N C01M C013 119.5(3) . . ?
C014 C01N H01N 120.1 . . ?
C014 C01N C032 119.8(4) . . ?
C032 C01N H01N 120.1 . . ?
C028 C01O H01O 119.8 . . ?
C02I C01O H01O 119.8 . . ?
C02I C01O C028 120.3(4) . . ?
C01D C01P O009 115.6(3) . . ?
C01D C01P C01L 125.2(3) . . ?
C01L C01P O009 118.9(3) . . ?
C030 C01Q P03 121.6(3) . . ?
C036 C01Q P03 118.2(3) . . ?
C036 C01Q C030 120.0(3) . . ?
C00S C01R H01A 108.3 . . ?
C00S C01R H01B 108.3 . . ?
C01L C01R C00S 115.9(3) . . ?
C01L C01R H01A 108.3 . . ?
C01L C01R H01B 108.3 . . ?
H01A C01R H01B 107.4 . . ?
C017 C01S P04 120.9(3) . . ?
C028 C01S P04 118.9(3) . . ?
C028 C01S C017 120.1(4) . . ?
C023 C01T H01T 120.1 . . ?
C023 C01T C02L 119.8(4) . . ?
C02L C01T H01T 120.1 . . ?
C00O C01U C00T 117.4(3) . . ?
C00O C01U C022 121.1(3) . . ?
C00T C01U C022 121.5(3) . . ?
C01K C01V H01C 109.5 . . ?
C01K C01V H01D 109.5 . . ?
C01K C01V H01E 109.5 . . ?
H01C C01V H01D 109.5 . . ?
H01C C01V H01E 109.5 . . ?
H01D C01V H01E 109.5 . . ?
C00V C01W P05 118.1(3) . . ?
C01C C01W P05 122.0(3) . . ?
C01C C01W C00V 119.7(4) . . ?
C016 C01X O00I 118.0(3) . . ?
C033 C01X O00I 115.4(4) . . ?
C033 C01X C016 126.4(3) . . ?
C010 C01Z C02A 117.8(3) . . ?
C010 C01Z C02Z 120.2(4) . . ?
C02A C01Z C02Z 122.0(4) . . ?
C01B C020 C02U 120.3(4) . . ?
C01B C020 C033 117.2(4) . . ?
C033 C020 C02U 122.5(4) . . ?
C00O C021 C00X 120.2(3) . . ?
C00O C021 C01G 117.3(3) . . ?
C01G C021 C00X 122.3(3) . . ?
C01U C022 H02T 109.5 . . ?
C01U C022 H02U 109.5 . . ?
C01U C022 H02V 109.5 . . ?
H02T C022 H02U 109.5 . . ?
H02T C022 H02V 109.5 . . ?
H02U C022 H02V 109.5 . . ?
C01T C023 H023 119.6 . . ?
C01T C023 C02C 120.9(4) . . ?
C02C C023 H023 119.6 . . ?
C00R C024 C00W 117.3(3) . . ?
C00R C024 C00Y 121.8(3) . . ?
C00W C024 C00Y 120.9(3) . . ?
C018 C025 H02A 109.5 . . ?
C018 C025 H02B 109.5 . . ?
C018 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C00T C026 O00D 116.9(3) . . ?
C01G C026 O00D 117.7(3) . . ?
C01G C026 C00T 125.2(3) . . ?
C036 C027 H027 120.1 . . ?
C03B C027 H027 120.1 . . ?
C03B C027 C036 119.8(4) . . ?
C01O C028 H028 120.1 . . ?
C01S C028 C01O 119.8(4) . . ?
C01S C028 H028 120.1 . . ?
C015 C029 C00M 123.1(3) . . ?
C02D C029 C00M 119.5(3) . . ?
C02D C029 C015 117.3(3) . . ?
C00N C02A C01Z 117.6(3) . . ?
C00N C02A C02Y 120.7(3) . . ?
C01Z C02A C02Y 121.7(4) . . ?
C00W C02B H02D 109.5 . . ?
C00W C02B H02E 109.5 . . ?
C00W C02B H02F 109.5 . . ?
H02D C02B H02E 109.5 . . ?
H02D C02B H02F 109.5 . . ?
H02E C02B H02F 109.5 . . ?
C023 C02C H02G 120.2 . . ?
C023 C02C C02O 119.7(4) . . ?
C02O C02C H02G 120.2 . . ?
C01K C02D O00Q 116.4(3) . . ?
C01K C02D C029 124.9(3) . . ?
C029 C02D O00Q 118.4(3) . . ?
C012 C02E C014 118.7(4) . . ?
C012 C02E H02W 120.6 . . ?
C014 C02E H02W 120.6 . . ?
C01J C02F H02X 119.9 . . ?
C01J C02F C02K 120.1(5) . . ?
C02K C02F H02X 119.9 . . ?
O00G C02G C018 116.2(3) . . ?
C015 C02G O00G 119.3(3) . . ?
C015 C02G C018 124.3(3) . . ?
C00L C02H C01G 114.6(3) . . ?
C00L C02H H02Y 108.6 . . ?
C00L C02H H 108.6 . . ?
C01G C02H H02Y 108.6 . . ?
C01G C02H H 108.6 . . ?
H02Y C02H H 107.6 . . ?
C01O C02I H02I 119.7 . . ?
C01O C02I C02R 120.5(4) . . ?
C02R C02I H02I 119.7 . . ?
C015 C02J H02H 108.8 . . ?
C015 C02J H02J 108.8 . . ?
C01H C02J C015 113.8(3) . . ?
C01H C02J H02H 108.8 . . ?
C01H C02J H02J 108.8 . . ?
H02H C02J H02J 107.7 . . ?
C02F C02K H02Z 120.1 . . ?
C03A C02K C02F 119.8(5) . . ?
C03A C02K H02Z 120.1 . . ?
C019 C02L C01T 120.6(5) . . ?
C019 C02L H02L 119.7 . . ?
C01T C02L H02L 119.7 . . ?
C01A C02M C01C 120.0(5) . . ?
C01A C02M H02 120.0 . . ?
C01C C02M H02 120.0 . . ?
C01H C02N O00B 118.3(3) . . ?
C01H C02N C02P 125.4(3) . . ?
C02P C02N O00B 116.2(3) . . ?
C019 C02O P01 122.0(3) . . ?
C019 C02O C02C 119.3(4) . . ?
C02C C02O P01 118.5(3) . . ?
C01D C02P C02N 116.9(4) . . ?
C01D C02P C02W 121.6(4) . . ?
C02N C02P C02W 121.4(4) . . ?
C00S C02Q O00K 118.6(3) . . ?
C00W C02Q O00K 116.3(3) . . ?
C00W C02Q C00S 124.9(3) . . ?
C017 C02R H02R 120.1 . . ?
C02I C02R C017 119.7(4) . . ?
C02I C02R H02R 120.1 . . ?
C030 C02S H02S 119.9 . . ?
C03B C02S H02S 119.9 . . ?
C03B C02S C030 120.2(4) . . ?
C00T C02T H1 109.5 . . ?
C00T C02T HA 109.5 . . ?
C00T C02T HB 109.5 . . ?
H1 C02T HA 109.5 . . ?
H1 C02T HB 109.5 . . ?
HA C02T HB 109.5 . . ?
C020 C02U H2 109.5 . . ?
C020 C02U HC 109.5 . . ?
C020 C02U HD 109.5 . . ?
H2 C02U HC 109.5 . . ?
H2 C02U HD 109.5 . . ?
HC C02U HD 109.5 . . ?
C01D C02V H02K 109.5 . . ?
C01D C02V H02M 109.5 . . ?
C01D C02V H02N 109.5 . . ?
H02K C02V H02M 109.5 . . ?
H02K C02V H02N 109.5 . . ?
H02M C02V H02N 109.5 . . ?
C02P C02W H02O 109.5 . . ?
C02P C02W H02P 109.5 . . ?
C02P C02W H02Q 109.5 . . ?
H02O C02W H02P 109.5 . . ?
H02O C02W H02Q 109.5 . . ?
H02P C02W H02Q 109.5 . . ?
C00V C02X H3 119.9 . . ?
C01A C02X C00V 120.3(5) . . ?
C01A C02X H3 119.9 . . ?
C02A C02Y H4 109.5 . . ?
C02A C02Y HE 109.5 . . ?
C02A C02Y HF 109.5 . . ?
H4 C02Y HE 109.5 . . ?
H4 C02Y HF 109.5 . . ?
HE C02Y HF 109.5 . . ?
C01Z C02Z H5 109.5 . . ?
C01Z C02Z HG 109.5 . . ?
C01Z C02Z HH 109.5 . . ?
H5 C02Z HG 109.5 . . ?
H5 C02Z HH 109.5 . . ?
HG C02Z HH 109.5 . . ?
C01Q C030 C02S 119.5(4) . . ?
C01Q C030 H030 120.3 . . ?
C02S C030 H030 120.3 . . ?
H03A C031 H03C 109.5 . . ?
H03A C031 H03D 109.5 . . ?
H03C C031 H03D 109.5 . . ?
C033 C031 H03A 109.5 . . ?
C033 C031 H03C 109.5 . . ?
C033 C031 H03D 109.5 . . ?
C01F C032 C01N 119.4(4) . . ?
C01F C032 H032 120.3 . . ?
C01N C032 H032 120.3 . . ?
C01X C033 C020 117.1(4) . . ?
C01X C033 C031 120.6(4) . . ?
C020 C033 C031 122.3(4) . . ?
C01Q C036 C027 119.8(4) . . ?
C01Q C036 H036 120.1 . . ?
C027 C036 H036 120.1 . . ?
C03A C038 H038 119.5 . . ?
C03A C038 C03E 121.0(6) . . ?
C03E C038 H038 119.5 . . ?
C02K C03A C038 120.0(4) . . ?
C02K C03A H03E 120.0 . . ?
C038 C03A H03E 120.0 . . ?
C027 C03B C02S 120.7(4) . . ?
C027 C03B H03B 119.7 . . ?
C02S C03B H03B 119.7 . . ?
C01J C03E C038 119.4(5) . . ?
C01J C03E H03F 120.3 . . ?
C038 C03E H03F 120.3 . . ?
C6 O1 H1A 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C6 C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
C6 C2 H2D 109.5 . . ?
O1 C6 C2 114.2(5) . . ?
O1 C6 H6 107.7 . . ?
O1 C6 C11 107.0(4) . . ?
C2 C6 H6 107.7 . . ?
C2 C6 C11 112.3(4) . . ?
C11 C6 H6 107.7 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C7 H7A 109.5 . . ?
C14 C7 H7B 109.5 . . ?
C14 C7 H7C 109.5 . . ?
C6 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C14 C11 C6 112.9(4) . . ?
C14 C11 H11A 109.0 . . ?
C14 C11 H11B 109.0 . . ?
C7 C14 C11 114.7(6) . . ?
C7 C14 H14A 108.6 . . ?
C7 C14 H14B 108.6 . . ?
C11 C14 H14A 108.6 . . ?
C11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C9 O2 H2A 109.5 . . ?
O2 C9 H9B 105.9 . . ?
O2 C9 H9A 106.8 . . ?
O2 C9 C12 111.4(5) . . ?
O2 C9 C24B 94.4(7) . . ?
O2 C9 C24A 125.3(9) . . ?
C12 C9 H9B 105.9 . . ?
C12 C9 H9A 106.8 . . ?
C12 C9 C24B 130.8(7) . . ?
C12 C9 C24A 98.4(8) . . ?
C24B C9 H9B 105.9 . . ?
C24A C9 H9A 106.8 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H20A C20B H20B 103.4 . . ?
C21 C20B H20A 96.5 . . ?
C21 C20B H20B 96.5 . . ?
C21 C20B C24B 159(2) . . ?
C24B C20B H20A 96.5 . . ?
C24B C20B H20B 96.5 . . ?
C20B C21 H21D 109.5 . . ?
C20B C21 H21E 109.5 . . ?
C20B C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20A C21 H21A 109.5 . . ?
C20A C21 H21B 109.5 . . ?
C20A C21 H21C 109.5 . . ?
C9 C24B H24A 100.5 . . ?
C9 C24B H24B 100.5 . . ?
C20B C24B C9 145.6(17) . . ?
C20B C24B H24A 100.5 . . ?
C20B C24B H24B 100.5 . . ?
H24A C24B H24B 104.3 . . ?
C3 O4 H4A 109.5 . . ?
O4 C3 H3A 107.3 . . ?
O4 C3 C8 113.9(8) . . ?
O4 C3 C5 111.1(6) . . ?
C8 C3 H3A 107.3 . . ?
C8 C3 C5 109.7(6) . . ?
C5 C3 H3A 107.3 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H1B C1 H1C 108.6 . . ?
C10 C1 H1B 110.4 . . ?
C10 C1 H1C 110.4 . . ?
C10 C1 C5 106.5(8) . . ?
C5 C1 H1B 110.4 . . ?
C5 C1 H1C 110.4 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C5 H5A 108.5 . . ?
C3 C5 H5B 108.5 . . ?
C1 C5 C3 115.0(7) . . ?
C1 C5 H5A 108.5 . . ?
C1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C15 O3 H3B 109.5 . . ?
H16A C16 H16B 106.7 . . ?
C15 C16 H16A 106.9 . . ?
C15 C16 H16B 106.9 . . ?
C17 C16 H16A 106.9 . . ?
C17 C16 H16B 106.9 . . ?
C17 C16 C15 121.6(8) . . ?
O3 C15 C16 109.4(6) . . ?
O3 C15 H15 109.6 . . ?
O3 C15 C4 105.7(5) . . ?
C16 C15 H15 109.6 . . ?
C4 C15 C16 112.9(7) . . ?
C4 C15 H15 109.6 . . ?
C15 C4 H4B 109.5 . . ?
C15 C4 H4C 109.5 . . ?
C15 C4 H4D 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4B C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C16 C17 H17A 106.8 . . ?
C16 C17 H17B 106.8 . . ?
H17A C17 H17B 106.7 . . ?
C18 C17 C16 122.0(13) . . ?
C18 C17 H17A 106.8 . . ?
C18 C17 H17B 106.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C24A H24C 105.3 . . ?
C9 C24A H24D 105.3 . . ?
H24C C24A H24D 106.0 . . ?
C20A C24A C9 128.0(14) . . ?
C20A C24A H24C 105.3 . . ?
C20A C24A H24D 105.3 . . ?
C21 C20A H20C 103.8 . . ?
C21 C20A H20D 103.8 . . ?
C24A C20A C21 133.5(12) . . ?
C24A C20A H20C 103.8 . . ?
C24A C20A H20D 103.8 . . ?
H20C C20A H20D 105.4 . . ?
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
P01 O00B 1.592(3) . ?
P01 O00G 1.590(3) . ?
P01 O01E 1.457(3) . ?
P01 C02O 1.777(3) . ?
P02 O007 1.585(2) . ?
P02 O008 1.466(3) . ?
P02 O00D 1.588(3) . ?
P02 C014 1.781(4) . ?
P03 O009 1.584(3) . ?
P03 O00K 1.596(3) . ?
P03 O00P 1.452(3) . ?
P03 C01Q 1.784(3) . ?
P04 O00C 1.585(3) . ?
P04 O00Q 1.576(3) . ?
P04 O00U 1.456(3) . ?
P04 C01S 1.781(4) . ?
P05 O00A 1.590(3) . ?
P05 O00H 1.456(3) . ?
P05 O00I 1.579(3) . ?
P05 C01W 1.789(4) . ?
P06 O00E 1.455(4) . ?
P06 O00F 1.594(3) . ?
P06 O00J 1.583(3) . ?
P06 C01J 1.783(4) . ?
O007 C010 1.407(4) . ?
O009 C01P 1.413(4) . ?
O00A C00O 1.424(4) . ?
O00B C02N 1.409(4) . ?
O00C C00R 1.409(4) . ?
O00D C026 1.409(4) . ?
O00F C00N 1.418(4) . ?
O00G C02G 1.409(4) . ?
O00I C01X 1.414(4) . ?
O00J C01B 1.413(4) . ?
O00K C02Q 1.419(4) . ?
C00L C010 1.392(5) . ?
C00L C01M 1.412(5) . ?
C00L C02H 1.516(5) . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M C011 1.522(5) . ?
C00M C029 1.534(5) . ?
C00N C01M 1.398(5) . ?
C00N C02A 1.371(5) . ?
C00O C01U 1.394(5) . ?
C00O C021 1.381(5) . ?
O00Q C02D 1.424(4) . ?
C00R C011 1.398(5) . ?
C00R C024 1.387(5) . ?
C00S C011 1.404(5) . ?
C00S C01R 1.528(4) . ?
C00S C02Q 1.397(5) . ?
C00T C01U 1.403(5) . ?
C00T C026 1.395(5) . ?
C00T C02T 1.505(5) . ?
C00V H00V 0.9500 . ?
C00V C01W 1.394(6) . ?
C00V C02X 1.380(6) . ?
C00W C024 1.403(5) . ?
C00W C02B 1.517(5) . ?
C00W C02Q 1.384(5) . ?
C00X H00F 0.9900 . ?
C00X H00G 0.9900 . ?
C00X C016 1.522(5) . ?
C00X C021 1.516(5) . ?
C00Y H00C 0.9800 . ?
C00Y H00D 0.9800 . ?
C00Y H00E 0.9800 . ?
C00Y C024 1.510(5) . ?
C010 C01Z 1.389(5) . ?
C012 H012 0.9500 . ?
C012 C01F 1.365(6) . ?
C012 C02E 1.387(6) . ?
C013 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C013 C01I 1.529(5) . ?
C013 C01M 1.516(5) . ?
C014 C01N 1.384(5) . ?
C014 C02E 1.389(6) . ?
C015 C029 1.400(5) . ?
C015 C02G 1.394(5) . ?
C015 C02J 1.529(5) . ?
C016 C01I 1.405(5) . ?
C016 C01X 1.389(6) . ?
C017 H017 0.9500 . ?
C017 C01S 1.388(6) . ?
C017 C02R 1.391(5) . ?
C018 C01K 1.395(5) . ?
C018 C025 1.500(6) . ?
C018 C02G 1.411(5) . ?
C019 H019 0.9500 . ?
C019 C02L 1.382(6) . ?
C019 C02O 1.391(6) . ?
C01A H01H 0.9500 . ?
C01A C02M 1.381(8) . ?
C01A C02X 1.370(8) . ?
C01B C01I 1.398(6) . ?
C01B C020 1.384(6) . ?
C01C H01I 0.9500 . ?
C01C C01W 1.383(6) . ?
C01C C02M 1.387(6) . ?
C01D C01P 1.385(5) . ?
C01D C02P 1.393(5) . ?
C01D C02V 1.501(6) . ?
C01F H01J 0.9500 . ?
C01F C032 1.386(7) . ?
C01G C021 1.419(5) . ?
C01G C026 1.395(5) . ?
C01G C02H 1.524(5) . ?
C01H C01L 1.404(5) . ?
C01H C02J 1.515(5) . ?
C01H C02N 1.397(5) . ?
C01J C02F 1.380(6) . ?
C01J C03E 1.373(7) . ?
C01K C01V 1.511(5) . ?
C01K C02D 1.381(5) . ?
C01L C01P 1.388(5) . ?
C01L C01R 1.524(5) . ?
C01N H01N 0.9500 . ?
C01N C032 1.390(6) . ?
C01O H01O 0.9500 . ?
C01O C028 1.387(6) . ?
C01O C02I 1.360(7) . ?
C01Q C030 1.392(5) . ?
C01Q C036 1.382(6) . ?
C01R H01A 0.9900 . ?
C01R H01B 0.9900 . ?
C01S C028 1.380(5) . ?
C01T H01T 0.9500 . ?
C01T C023 1.359(8) . ?
C01T C02L 1.385(8) . ?
C01U C022 1.496(5) . ?
C01V H01C 0.9800 . ?
C01V H01D 0.9800 . ?
C01V H01E 0.9800 . ?
C01X C033 1.379(6) . ?
C01Z C02A 1.405(5) . ?
C01Z C02Z 1.506(5) . ?
C020 C02U 1.505(6) . ?
C020 C033 1.402(6) . ?
C022 H02T 0.9800 . ?
C022 H02U 0.9800 . ?
C022 H02V 0.9800 . ?
C023 H023 0.9500 . ?
C023 C02C 1.386(6) . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C027 H027 0.9500 . ?
C027 C036 1.401(6) . ?
C027 C03B 1.372(7) . ?
C028 H028 0.9500 . ?
C029 C02D 1.392(5) . ?
C02A C02Y 1.523(5) . ?
C02B H02D 0.9800 . ?
C02B H02E 0.9800 . ?
C02B H02F 0.9800 . ?
C02C H02G 0.9500 . ?
C02C C02O 1.397(6) . ?
C02E H02W 0.9500 . ?
C02F H02X 0.9500 . ?
C02F C02K 1.394(6) . ?
C02H H02Y 0.9900 . ?
C02H H 0.9900 . ?
C02I H02I 0.9500 . ?
C02I C02R 1.386(6) . ?
C02J H02H 0.9900 . ?
C02J H02J 0.9900 . ?
C02K H02Z 0.9500 . ?
C02K C03A 1.355(8) . ?
C02L H02L 0.9500 . ?
C02M H02 0.9500 . ?
C02N C02P 1.397(6) . ?
C02P C02W 1.508(5) . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C030 1.395(5) . ?
C02S C03B 1.373(7) . ?
C02T H1 0.9800 . ?
C02T HA 0.9800 . ?
C02T HB 0.9800 . ?
C02U H2 0.9800 . ?
C02U HC 0.9800 . ?
C02U HD 0.9800 . ?
C02V H02K 0.9800 . ?
C02V H02M 0.9800 . ?
C02V H02N 0.9800 . ?
C02W H02O 0.9800 . ?
C02W H02P 0.9800 . ?
C02W H02Q 0.9800 . ?
C02X H3 0.9500 . ?
C02Y H4 0.9800 . ?
C02Y HE 0.9800 . ?
C02Y HF 0.9800 . ?
C02Z H5 0.9800 . ?
C02Z HG 0.9800 . ?
C02Z HH 0.9800 . ?
C030 H030 0.9500 . ?
C031 H03A 0.9800 . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 C033 1.516(7) . ?
C032 H032 0.9500 . ?
C036 H036 0.9500 . ?
C038 H038 0.9500 . ?
C038 C03A 1.372(8) . ?
C038 C03E 1.380(6) . ?
C03A H03E 0.9500 . ?
C03B H03B 0.9500 . ?
C03E H03F 0.9500 . ?
O1 H1A 0.8400 . ?
O1 C6 1.425(5) . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 C6 1.491(8) . ?
C6 H6 1.0000 . ?
C6 C11 1.511(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C14 1.434(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C14 1.502(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O2 H2A 0.8400 . ?
O2 C9 1.402(7) . ?
C9 H9B 1.0000 . ?
C9 H9A 1.0000 . ?
C9 C12 1.458(9) . ?
C9 C24B 1.489(12) . ?
C9 C24A 1.537(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C21 1.365(17) . ?
C20B C24B 1.253(18) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20A 1.485(13) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
O4 H4A 0.8400 . ?
O4 C3 1.415(8) . ?
C3 H3A 1.0000 . ?
C3 C8 1.447(10) . ?
C3 C5 1.584(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 C10 1.430(12) . ?
C1 C5 1.499(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O3 H3B 0.8400 . ?
O3 C15 1.416(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.509(9) . ?
C16 C17 1.368(11) . ?
C15 H15 1.0000 . ?
C15 C4 1.506(8) . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.356(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C20A 1.259(17) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
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
P01 O00B C02N C01H -86.0(4) . . . . ?
P01 O00B C02N C02P 98.8(4) . . . . ?
P01 O00G C02G C015 84.0(4) . . . . ?
P01 O00G C02G C018 -100.2(4) . . . . ?
P02 O007 C010 C00L 84.5(4) . . . . ?
P02 O007 C010 C01Z -100.1(4) . . . . ?
P02 O00D C026 C00T 99.4(3) . . . . ?
P02 O00D C026 C01G -85.1(4) . . . . ?
P02 C014 C01N C032 -177.6(3) . . . . ?
P02 C014 C02E C012 177.7(3) . . . . ?
P03 O009 C01P C01D -101.1(4) . . . . ?
P03 O009 C01P C01L 84.2(4) . . . . ?
P03 O00K C02Q C00S -83.0(4) . . . . ?
P03 O00K C02Q C00W 101.5(3) . . . . ?
P03 C01Q C030 C02S -175.6(4) . . . . ?
P03 C01Q C036 C027 175.5(4) . . . . ?
P04 O00C C00R C011 86.5(4) . . . . ?
P04 O00C C00R C024 -97.6(3) . . . . ?
P04 O00Q C02D C01K 100.5(4) . . . . ?
P04 O00Q C02D C029 -84.6(4) . . . . ?
P04 C01S C028 C01O 177.9(3) . . . . ?
P05 O00A C00O C01U -100.6(3) . . . . ?
P05 O00A C00O C021 83.8(4) . . . . ?
P05 O00I C01X C016 -85.2(4) . . . . ?
P05 O00I C01X C033 100.0(4) . . . . ?
P06 O00F C00N C01M -84.3(4) . . . . ?
P06 O00F C00N C02A 100.8(4) . . . . ?
P06 O00J C01B C01I 84.5(5) . . . . ?
P06 O00J C01B C020 -98.4(4) . . . . ?
P06 C01J C02F C02K -175.3(4) . . . . ?
P06 C01J C03E C038 175.1(5) . . . . ?
O007 P02 O00D C026 87.2(3) . . . . ?
O007 P02 C014 C01N -136.0(3) . . . . ?
O007 P02 C014 C02E 46.1(4) . . . . ?
O007 C010 C01Z C02A -172.8(3) . . . . ?
O007 C010 C01Z C02Z 8.5(6) . . . . ?
O008 P02 O007 C010 40.6(3) . . . . ?
O008 P02 O00D C026 -39.2(3) . . . . ?
O008 P02 C014 C01N -9.5(4) . . . . ?
O008 P02 C014 C02E 172.6(3) . . . . ?
O009 P03 O00K C02Q 89.9(3) . . . . ?
O009 P03 C01Q C030 -6.0(4) . . . . ?
O009 P03 C01Q C036 178.6(3) . . . . ?
O00A P05 O00I C01X 91.7(3) . . . . ?
O00A P05 C01W C00V -76.0(4) . . . . ?
O00A P05 C01W C01C 109.7(4) . . . . ?
O00A C00O C01U C00T -172.6(3) . . . . ?
O00A C00O C01U C022 8.4(5) . . . . ?
O00A C00O C021 C00X -4.7(5) . . . . ?
O00A C00O C021 C01G 171.8(3) . . . . ?
O00B P01 O00G C02G -88.1(3) . . . . ?
O00B P01 C02O C019 -19.3(4) . . . . ?
O00B P01 C02O C02C 164.2(3) . . . . ?
O00B C02N C02P C01D 174.5(4) . . . . ?
O00B C02N C02P C02W -2.6(7) . . . . ?
O00C P04 O00Q C02D 84.4(3) . . . . ?
O00C P04 C01S C017 64.0(4) . . . . ?
O00C P04 C01S C028 -113.9(3) . . . . ?
O00C C00R C011 C00M -6.8(5) . . . . ?
O00C C00R C011 C00S 172.2(3) . . . . ?
O00C C00R C024 C00W -173.4(3) . . . . ?
O00C C00R C024 C00Y 6.8(5) . . . . ?
O00D P02 O007 C010 -85.9(3) . . . . ?
O00D P02 C014 C01N 115.9(3) . . . . ?
O00D P02 C014 C02E -62.0(4) . . . . ?
O00E P06 O00F C00N -37.9(3) . . . . ?
O00E P06 O00J C01B 36.5(4) . . . . ?
O00E P06 C01J C02F -38.7(5) . . . . ?
O00E P06 C01J C03E 143.2(4) . . . . ?
O00F P06 O00J C01B -89.7(3) . . . . ?
O00F P06 C01J C02F 87.0(4) . . . . ?
O00F P06 C01J C03E -91.1(4) . . . . ?
O00F C00N C01M C00L -171.5(3) . . . . ?
O00F C00N C01M C013 6.7(5) . . . . ?
O00F C00N C02A C01Z 169.8(4) . . . . ?
O00F C00N C02A C02Y -9.9(6) . . . . ?
O00G P01 O00B C02N 89.6(3) . . . . ?
O00G P01 C02O C019 87.3(4) . . . . ?
O00G P01 C02O C02C -89.1(4) . . . . ?
O00H P05 O00A C00O 37.6(3) . . . . ?
O00H P05 O00I C01X -33.7(4) . . . . ?
O00H P05 C01W C00V 49.9(4) . . . . ?
O00H P05 C01W C01C -124.4(4) . . . . ?
O00I P05 O00A C00O -89.5(3) . . . . ?
O00I P05 C01W C00V 177.4(3) . . . . ?
O00I P05 C01W C01C 3.1(4) . . . . ?
O00I C01X C033 C020 169.4(4) . . . . ?
O00I C01X C033 C031 -9.4(7) . . . . ?
O00J P06 O00F C00N 88.9(3) . . . . ?
O00J P06 C01J C02F -165.9(4) . . . . ?
O00J P06 C01J C03E 16.0(5) . . . . ?
O00J C01B C01I C013 -3.8(6) . . . . ?
O00J C01B C01I C016 173.5(3) . . . . ?
O00J C01B C020 C02U 0.6(7) . . . . ?
O00J C01B C020 C033 -176.3(4) . . . . ?
O00K P03 O009 C01P -91.7(3) . . . . ?
O00K P03 C01Q C030 -113.1(3) . . . . ?
O00K P03 C01Q C036 71.5(4) . . . . ?
C00L C010 C01Z C02A 2.3(6) . . . . ?
C00L C010 C01Z C02Z -176.4(4) . . . . ?
C00M C029 C02D O00Q 7.8(5) . . . . ?
C00M C029 C02D C01K -177.7(4) . . . . ?
O00P P03 O009 C01P 33.7(3) . . . . ?
O00P P03 O00K C02Q -36.6(3) . . . . ?
O00P P03 C01Q C030 120.6(4) . . . . ?
O00P P03 C01Q C036 -54.8(4) . . . . ?
O00Q P04 O00C C00R -86.0(3) . . . . ?
O00Q P04 C01S C017 -44.1(4) . . . . ?
O00Q P04 C01S C028 137.9(3) . . . . ?
O00U P04 O00C C00R 41.3(3) . . . . ?
O00U P04 O00Q C02D -42.4(4) . . . . ?
O00U P04 C01S C017 -171.2(3) . . . . ?
O00U P04 C01S C028 10.9(4) . . . . ?
C00X C016 C01I C013 1.9(6) . . . . ?
C00X C016 C01I C01B -175.3(4) . . . . ?
C00X C016 C01X O00I 5.3(5) . . . . ?
C00X C016 C01X C033 179.5(4) . . . . ?
C010 C00L C01M C00N 1.5(5) . . . . ?
C010 C00L C01M C013 -176.6(3) . . . . ?
C010 C00L C02H C01G -87.2(4) . . . . ?
C010 C01Z C02A C00N 2.0(6) . . . . ?
C010 C01Z C02A C02Y -178.3(4) . . . . ?
C011 C00M C029 C015 -96.3(4) . . . . ?
C011 C00M C029 C02D 86.2(4) . . . . ?
C011 C00R C024 C00W 2.1(6) . . . . ?
C011 C00R C024 C00Y -177.6(4) . . . . ?
C011 C00S C01R C01L -96.3(4) . . . . ?
C011 C00S C02Q O00K -171.5(3) . . . . ?
C011 C00S C02Q C00W 3.5(6) . . . . ?
C012 C01F C032 C01N 0.8(7) . . . . ?
C014 P02 O007 C010 168.0(3) . . . . ?
C014 P02 O00D C026 -165.4(3) . . . . ?
C014 C01N C032 C01F -0.5(6) . . . . ?
C015 C029 C02D O00Q -169.8(3) . . . . ?
C015 C029 C02D C01K 4.7(6) . . . . ?
C016 C00X C021 C00O -88.4(4) . . . . ?
C016 C00X C021 C01G 95.2(4) . . . . ?
C016 C01X C033 C020 -4.9(7) . . . . ?
C016 C01X C033 C031 176.3(5) . . . . ?
C017 C01S C028 C01O 0.0(6) . . . . ?
C018 C01K C02D O00Q 171.0(3) . . . . ?
C018 C01K C02D C029 -3.7(6) . . . . ?
C01B C020 C033 C01X 3.3(7) . . . . ?
C01B C020 C033 C031 -177.8(5) . . . . ?
O01E P01 O00B C02N -35.9(3) . . . . ?
O01E P01 O00G C02G 38.9(3) . . . . ?
O01E P01 C02O C019 -147.5(4) . . . . ?
O01E P01 C02O C02C 36.1(4) . . . . ?
C01F C012 C02E C014 0.4(6) . . . . ?
C01H C01L C01P O009 172.5(3) . . . . ?
C01H C01L C01P C01D -1.7(6) . . . . ?
C01H C01L C01R C00S 96.4(4) . . . . ?
C01H C02N C02P C01D -0.3(7) . . . . ?
C01H C02N C02P C02W -177.4(4) . . . . ?
C01I C013 C01M C00L -96.0(4) . . . . ?
C01I C013 C01M C00N 86.0(4) . . . . ?
C01I C016 C01X O00I -172.0(3) . . . . ?
C01I C016 C01X C033 2.1(6) . . . . ?
C01I C01B C020 C02U 177.5(5) . . . . ?
C01I C01B C020 C033 0.6(7) . . . . ?
C01J P06 O00F C00N -165.8(3) . . . . ?
C01J P06 O00J C01B 165.2(3) . . . . ?
C01J C02F C02K C03A -1.0(8) . . . . ?
C01K C018 C02G O00G -170.0(3) . . . . ?
C01K C018 C02G C015 5.5(6) . . . . ?
C01L C01H C02J C015 -92.1(4) . . . . ?
C01L C01H C02N O00B -173.0(3) . . . . ?
C01L C01H C02N C02P 1.8(6) . . . . ?
C01M C00L C010 O007 170.9(3) . . . . ?
C01M C00L C010 C01Z -4.1(6) . . . . ?
C01M C00L C02H C01G 95.2(4) . . . . ?
C01M C00N C02A C01Z -4.7(6) . . . . ?
C01M C00N C02A C02Y 175.7(4) . . . . ?
C01M C013 C01I C016 92.9(4) . . . . ?
C01M C013 C01I C01B -90.0(4) . . . . ?
C01N C014 C02E C012 -0.2(6) . . . . ?
C01O C02I C02R C017 -0.5(7) . . . . ?
C01P C01D C02P C02N -2.0(7) . . . . ?
C01P C01D C02P C02W 175.0(5) . . . . ?
C01P C01L C01R C00S -87.7(4) . . . . ?
C01Q P03 O009 C01P 161.0(3) . . . . ?
C01Q P03 O00K C02Q -164.6(3) . . . . ?
C01R C00S C011 C00M 2.4(5) . . . . ?
C01R C00S C011 C00R -176.5(3) . . . . ?
C01R C00S C02Q O00K 5.6(5) . . . . ?
C01R C00S C02Q C00W -179.4(4) . . . . ?
C01R C01L C01P O009 -3.7(5) . . . . ?
C01R C01L C01P C01D -177.9(4) . . . . ?
C01S P04 O00C C00R 167.5(3) . . . . ?
C01S P04 O00Q C02D -170.3(3) . . . . ?
C01S C017 C02R C02I -0.3(6) . . . . ?
C01T C023 C02C C02O 1.3(8) . . . . ?
C01U C00O C021 C00X -179.9(3) . . . . ?
C01U C00O C021 C01G -3.3(6) . . . . ?
C01U C00T C026 O00D 171.3(3) . . . . ?
C01U C00T C026 C01G -3.8(6) . . . . ?
C01V C01K C02D O00Q -8.6(6) . . . . ?
C01V C01K C02D C029 176.8(4) . . . . ?
C01W P05 O00A C00O 165.4(3) . . . . ?
C01W P05 O00I C01X -161.3(3) . . . . ?
C01W C00V C02X C01A 2.2(8) . . . . ?
C01W C01C C02M C01A -1.1(8) . . . . ?
C01X C016 C01I C013 179.1(3) . . . . ?
C01X C016 C01I C01B 1.9(6) . . . . ?
C020 C01B C01I C013 179.4(4) . . . . ?
C020 C01B C01I C016 -3.3(7) . . . . ?
C021 C00O C01U C00T 2.7(6) . . . . ?
C021 C00O C01U C022 -176.3(4) . . . . ?
C021 C00X C016 C01I -96.4(4) . . . . ?
C021 C00X C016 C01X 86.5(4) . . . . ?
C021 C01G C026 O00D -171.9(3) . . . . ?
C021 C01G C026 C00T 3.2(6) . . . . ?
C021 C01G C02H C00L -94.2(4) . . . . ?
C023 C01T C02L C019 -0.4(9) . . . . ?
C023 C02C C02O P01 174.9(4) . . . . ?
C023 C02C C02O C019 -1.6(7) . . . . ?
C024 C00R C011 C00M 177.7(4) . . . . ?
C024 C00R C011 C00S -3.3(6) . . . . ?
C024 C00W C02Q O00K 170.4(3) . . . . ?
C024 C00W C02Q C00S -4.8(6) . . . . ?
C025 C018 C01K C01V -2.2(7) . . . . ?
C025 C018 C01K C02D 178.3(4) . . . . ?
C025 C018 C02G O00G 10.3(6) . . . . ?
C025 C018 C02G C015 -174.2(4) . . . . ?
C026 C00T C01U C00O 0.8(5) . . . . ?
C026 C00T C01U C022 179.8(4) . . . . ?
C026 C01G C021 C00O 0.3(5) . . . . ?
C026 C01G C021 C00X 176.8(3) . . . . ?
C026 C01G C02H C00L 88.1(4) . . . . ?
C028 C01O C02I C02R 1.1(7) . . . . ?
C029 C00M C011 C00R -88.3(4) . . . . ?
C029 C00M C011 C00S 92.8(4) . . . . ?
C029 C015 C02G O00G 170.9(3) . . . . ?
C029 C015 C02G C018 -4.5(6) . . . . ?
C029 C015 C02J C01H 96.1(4) . . . . ?
C02A C00N C01M C00L 2.9(6) . . . . ?
C02A C00N C01M C013 -179.0(4) . . . . ?
C02B C00W C024 C00R -178.3(4) . . . . ?
C02B C00W C024 C00Y 1.4(6) . . . . ?
C02B C00W C02Q O00K -9.5(5) . . . . ?
C02B C00W C02Q C00S 175.4(4) . . . . ?
C02E C012 C01F C032 -0.7(7) . . . . ?
C02E C014 C01N C032 0.3(6) . . . . ?
C02F C01J C03E C038 -3.0(8) . . . . ?
C02F C02K C03A C038 -0.8(9) . . . . ?
C02G C015 C029 C00M -178.1(3) . . . . ?
C02G C015 C029 C02D -0.6(5) . . . . ?
C02G C015 C02J C01H -86.4(4) . . . . ?
C02G C018 C01K C01V 178.1(4) . . . . ?
C02G C018 C01K C02D -1.4(6) . . . . ?
C02H C00L C010 O007 -6.8(5) . . . . ?
C02H C00L C010 C01Z 178.2(4) . . . . ?
C02H C00L C01M C00N 179.1(3) . . . . ?
C02H C00L C01M C013 1.1(6) . . . . ?
C02H C01G C021 C00O -177.3(3) . . . . ?
C02H C01G C021 C00X -0.9(5) . . . . ?
C02H C01G C026 O00D 5.9(5) . . . . ?
C02H C01G C026 C00T -179.0(3) . . . . ?
C02I C01O C028 C01S -0.8(7) . . . . ?
C02J C015 C029 C00M -0.6(6) . . . . ?
C02J C015 C029 C02D 176.9(3) . . . . ?
C02J C015 C02G O00G -6.7(5) . . . . ?
C02J C015 C02G C018 177.9(4) . . . . ?
C02J C01H C01L C01P -178.0(3) . . . . ?
C02J C01H C01L C01R -2.0(5) . . . . ?
C02J C01H C02N O00B 4.4(5) . . . . ?
C02J C01H C02N C02P 179.1(4) . . . . ?
C02L C019 C02O P01 -175.5(4) . . . . ?
C02L C019 C02O C02C 0.9(7) . . . . ?
C02L C01T C023 C02C -0.3(8) . . . . ?
C02M C01A C02X C00V -1.8(9) . . . . ?
C02M C01C C01W P05 175.7(4) . . . . ?
C02M C01C C01W C00V 1.5(7) . . . . ?
C02N C01H C01L C01P -0.7(5) . . . . ?
C02N C01H C01L C01R 175.3(3) . . . . ?
C02N C01H C02J C015 90.7(4) . . . . ?
C02O P01 O00B C02N -165.2(3) . . . . ?
C02O P01 O00G C02G 166.7(3) . . . . ?
C02O C019 C02L C01T 0.1(9) . . . . ?
C02P C01D C01P O009 -171.2(4) . . . . ?
C02P C01D C01P C01L 3.2(7) . . . . ?
C02Q C00S C011 C00M 179.5(3) . . . . ?
C02Q C00S C011 C00R 0.5(5) . . . . ?
C02Q C00S C01R C01L 86.8(4) . . . . ?
C02Q C00W C024 C00R 1.9(5) . . . . ?
C02Q C00W C024 C00Y -178.4(4) . . . . ?
C02R C017 C01S P04 -177.3(3) . . . . ?
C02R C017 C01S C028 0.6(6) . . . . ?
C02T C00T C01U C00O -179.0(4) . . . . ?
C02T C00T C01U C022 0.0(6) . . . . ?
C02T C00T C026 O00D -8.9(5) . . . . ?
C02T C00T C026 C01G 176.0(4) . . . . ?
C02U C020 C033 C01X -173.5(5) . . . . ?
C02U C020 C033 C031 5.4(8) . . . . ?
C02V C01D C01P O009 7.2(6) . . . . ?
C02V C01D C01P C01L -178.4(4) . . . . ?
C02V C01D C02P C02N 179.6(5) . . . . ?
C02V C01D C02P C02W -3.3(8) . . . . ?
C02X C00V C01W P05 -176.5(4) . . . . ?
C02X C00V C01W C01C -2.1(7) . . . . ?
C02X C01A C02M C01C 1.3(9) . . . . ?
C02Z C01Z C02A C00N -179.3(4) . . . . ?
C02Z C01Z C02A C02Y 0.4(7) . . . . ?
C030 C01Q C036 C027 0.0(7) . . . . ?
C030 C02S C03B C027 1.4(8) . . . . ?
C036 C01Q C030 C02S -0.3(7) . . . . ?
C036 C027 C03B C02S -1.7(8) . . . . ?
C03A C038 C03E C01J 1.3(10) . . . . ?
C03B C027 C036 C01Q 1.0(7) . . . . ?
C03B C02S C030 C01Q -0.4(7) . . . . ?
C03E C01J C02F C02K 2.9(8) . . . . ?
C03E C038 C03A C02K 0.6(10) . . . . ?
O1 C6 C11 C14 58.0(6) . . . . ?
C2 C6 C11 C14 -175.9(5) . . . . ?
C6 C11 C14 C7 157.8(7) . . . . ?
O2 C9 C24B C20B 148(2) . . . . ?
O2 C9 C24A C20A 106.6(18) . . . . ?
C9 C24A C20A C21 -136.6(16) . . . . ?
C12 C9 C24B C20B -88(3) . . . . ?
C12 C9 C24A C20A -129.6(17) . . . . ?
C21 C20B C24B C9 82(9) . . . . ?
O4 C3 C5 C1 58.5(11) . . . . ?
C8 C3 C5 C1 -174.6(9) . . . . ?
C10 C1 C5 C3 -168.1(9) . . . . ?
C15 C16 C17 C18 -173.9(13) . . . . ?
C17 C16 C15 O3 153.7(11) . . . . ?
C17 C16 C15 C4 -88.9(13) . . . . ?
