# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_20231129_xn_zxc_0m
_database_code_depnum_ccdc_archive 'CCDC 2356938'
loop_
_audit_author_name
_audit_author_address
'Weiqing Xie'
;Northwest Agriculture and Forestry University
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 O3 S2'
_chemical_formula_sum            'C28 H44 O3 S2'
_chemical_formula_weight         492.75
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2419(8)
_cell_length_b                   40.802(3)
_cell_length_c                   13.3467(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.910(4)
_cell_angle_gamma                90
_cell_volume                     5576.7(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.947
_cell_measurement_theta_min      4.793
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1465 before and 0.0970 after correction.
The Ratio of minimum to maximum transmission is 0.7857.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53546
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.101
_diffrn_reflns_theta_min         2.881
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19977099999999998
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                18023
_reflns_number_total             21637
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         21637
_refine_ls_number_restraints     1580
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.1021
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1716P)²+11.9210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.2861
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(4)
 0.44(4)
2. 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
3. Restrained distances
 C22-C21 = C23-C21
 1.34 with sigma of 0.01
 C111-C109 = C110-C109
 1.34 with sigma of 0.01
 H7-H6
 2.1 with sigma of 0.001
 H1-O8
 2.1 with sigma of 0.01
 C23-C21 = C22-C21
 1.34 with sigma of 0.01
 O5-H12
 2.1 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O9 \\sim S3 \\sim C63 \\sim C64 \\sim C62 \\sim C58 \\sim C65 \\sim C61 \\sim
C59 \\sim C76 \\sim C67 \\sim C66 \\sim C60 \\sim C77 \\sim C72 \\sim C68 \\sim
O8 \\sim C78 \\sim C71 \\sim C73 \\sim C79 \\sim C69 \\sim C70 \\sim C74 \\sim
O7 \\sim C75 \\sim S5 \\sim S4 \\sim C88 \\sim C80 \\sim C85 \\sim C82 \\sim
C87 \\sim C83 \\sim C84 \\sim C86 \\sim C81: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C22 \\sim S6 \\sim C6 \\sim C7 \\sim C3 \\sim C5 \\sim C8 \\sim C2 \\sim C4
\\sim C10 \\sim C18 \\sim C9 \\sim C1 \\sim C11 \\sim C14 \\sim O2 \\sim C16
\\sim C12 \\sim C15 \\sim C13 \\sim C20 \\sim C19 \\sim C17 \\sim O3 \\sim C21
\\sim O1 \\sim S7 \\sim C23 \\sim C25 \\sim C26 \\sim C24 \\sim C27 \\sim C28
\\sim C29: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C110 \\sim S1 \\sim C93 \\sim C95 \\sim C92 \\sim C94 \\sim C96 \\sim C91 \\sim
C89 \\sim C98 \\sim C103 \\sim C97 \\sim C90 \\sim C107 \\sim C104 \\sim O11
\\sim C99 \\sim C102 \\sim C106 \\sim C108 \\sim C112 \\sim C101 \\sim C100
\\sim O10 \\sim C109 \\sim O12 \\sim S2 \\sim C111 \\sim C118 \\sim C114 \\sim
C113 \\sim C115 \\sim C116 \\sim C117: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C114, S1, C93, C95, C92, C94, C96, C91, C89, C98, C103, C97, C90, C107, C104,
 O11, C99, C102, C106, C108, C112, C101, C100, O10, C109, O12, S2, C111, C110,
 C118, C113, C115, C116, C117
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C22, S6, C6, C7, C3, C5, C8, C2, C4, C10, C18, C9, C1, C11, C14, O2, C16, C12,
  C15, C13, C20, C19, C17, C62, C61, O3, C21, O1, C63, C60, S7, C23, O8, S3,
 C58, C59, C25, C26, C24, C67, C64, C27, C28, C29, C68, C65, C71, C69, C70, C76,
  C66, C72, O7, C77, C73, C79, C78, C74, O9, C75, S5, S4, C88, C80, C85, C82,
 C87, C84, C83, C86, C81
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(H88D)=Sof(H88E)=Sof(H88F)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(H84D)=
 Sof(H84E)=Sof(H84F)=Sof(S4)=Sof(C82)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=1-FVAR(1)
 Sof(S5)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C80)=
 Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(1)
 Sof(H10J)=Sof(C110)=Sof(H11U)=Sof(H11V)=1-FVAR(2)
 Sof(H109)=Sof(C111)=Sof(H11S)=Sof(H11T)=FVAR(2)
 Sof(H21A)=Sof(C23)=Sof(H23A)=Sof(H23B)=1-FVAR(3)
 Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(3)
7.a Everything fixed:
 H5A, H6, H2, H11A, H8, H7, H12
7.b Ternary CH refined with riding coordinates:
 C67(H67), C48(H48), C13(H13), C79(H79), C97(H97), C106(H106), C18(H18),
 C39(H39)
7.c Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C71(H71A,H71B), C102(H10A,H10B), C15(H15A,H15B), C73(H73A,
 H73B), C78(H78A,H78B), C43(H43A,H43B), C12(H12A,H12B), C42(H42A,H42B),
 C47(H47A,H47B), C36(H36A,H36B), C17(H17A,H17B), C108(H10C,H10D), C70(H70A,
 H70B), C20(H20A,H20B), C112(H11H,H11I), C64(H64A,H64B), C7(H7A,H7B), C95(H95A,
 H95B), C100(H10H,H10I)
7.d Aromatic/amide H refined with riding coordinates:
 C104(H104), C3(H3), C58(H58), C77(H77), C5(H5), C92(H92), C62(H62), C59(H59),
 C2(H2A), C74(H74), C33(H33), C1(H1A), C4(H4), C50(H50), C61(H61), C46(H46),
 C32(H32), C31(H31), C91(H91), C34(H34), C89(H89), C94(H94), C11(H11), C90(H90),
  C30(H30), C60(H60), C21(H21), C21(H21A), C109(H109), C109(H10J)
7.e X=CH2 refined with riding coordinates:
 C75(H75A,H75B), C51(H51A,H51B), C22(H22A,H22B), C111(H11S,H11T), C23(H23A,
 H23B), C110(H11U,H11V)
7.f Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C19(H19A,H19B,H19C), C38(H38A,H38B,H38C), C69(H69A,H69B,
 H69C), C41(H41A,H41B,H41C), C9(H9A,H9B,H9C), C29(H29A,H29B,H29C), C114(H11B,
 H11C,H11D), C27(H27A,H27B,H27C), C115(H11E,H11F,H11G), C25(H25A,H25B,H25C),
 C52(H52A,H52B,H52C), C98(H98A,H98B,H98C), C101(H10E,H10F,H10G), C88(H88A,H88B,
 H88C), C88(H88D,H88E,H88F), C116(H11J,H11K,H11L), C24(H24A,H24B,H24C),
 C113(H11M,H11N,H11O), C83(H83A,H83B,H83C), C83(H83D,H83E,H83F), C28(H28A,H28B,
 H28C), C80(H80A,H80B,H80C), C57(H57A,H57B,H57C), C117(H11P,H11Q,H11R),
 C84(H84A,H84B,H84C), C84(H84D,H84E,H84F), C53(H53A,H53B,H53C), C56(H56A,H56B,
 H56C), C86(H86A,H86B,H86C), C55(H55A,H55B,H55C), C87(H87A,H87B,H87C), C81(H81A,
 H81B,H81C)
7.g Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S8 S 0.2582(2) 0.58930(6) 0.62207(16) 0.0350(5) Uani 1 1 d . . . . .
S6 S 0.9327(2) 0.59597(6) 1.13290(15) 0.0354(5) Uani 1 1 d . U . . .
S1 S 0.2169(2) 0.40826(6) 0.39137(16) 0.0365(5) Uani 1 1 d . U . . .
S3 S 0.5383(2) 0.41063(6) 0.88455(16) 0.0361(5) Uani 1 1 d . U . . .
S7 S 0.9773(2) 0.70054(6) 0.66839(17) 0.0385(5) Uani 1 1 d . U . . .
S2 S 0.2622(2) 0.30306(6) -0.07296(18) 0.0402(5) Uani 1 1 d . U . . .
S9 S 0.2372(3) 0.70304(8) 0.1709(2) 0.0539(7) Uani 1 1 d . . . . .
S5 S 0.5204(3) 0.29939(9) 0.4282(3) 0.0310(10) Uani 0.633(9) 1 d . U P A 1
O5 O 0.2479(6) 0.50593(14) 0.2867(5) 0.0365(14) Uani 1 1 d D . . . .
H5A H 0.321090 0.502490 0.314020 0.055 Uiso 1 1 d . U . . .
O4 O 0.3281(6) 0.67552(14) 0.2192(4) 0.0295(12) Uani 1 1 d . . . . .
O3 O 0.8819(6) 0.67219(14) 0.7131(4) 0.0311(12) Uani 1 1 d . U . . .
O6 O 0.3910(6) 0.52895(15) 0.4477(5) 0.0394(15) Uani 1 1 d . . . . .
H6 H 0.391780 0.528990 0.510610 0.059 Uiso 1 1 d D U . . .
O2 O 0.7765(7) 0.53365(16) 0.9749(5) 0.0420(15) Uani 1 1 d . U . . .
H2 H 0.826610 0.518300 0.959030 0.063 Uiso 1 1 d . U . . .
O1 O 0.9063(7) 0.50338(15) 0.8200(5) 0.0388(14) Uani 1 1 d . U . . .
H1 H 0.828650 0.497928 0.807587 0.058 Uiso 1 1 calc DR U . . .
O10 O 0.1714(6) 0.33319(15) -0.0298(4) 0.0323(12) Uani 1 1 d . U . . .
O9 O 0.6110(6) 0.32777(14) 0.4773(4) 0.0302(12) Uani 1 1 d . U . . .
O11 O 0.0174(7) 0.46849(16) 0.2388(5) 0.0412(14) Uani 1 1 d . U . . .
H11A H 0.070070 0.484290 0.239220 0.062 Uiso 1 1 d . U . . .
O8 O 0.6952(6) 0.47096(15) 0.7195(5) 0.0368(14) Uani 1 1 d D U . . .
H8 H 0.725300 0.482510 0.673230 0.055 Uiso 1 1 d . U . . .
O7 O 0.5573(7) 0.49571(16) 0.5694(6) 0.0455(16) Uani 1 1 d . U . . .
H7 H 0.578340 0.507810 0.521400 0.068 Uiso 1 1 d D U . . .
O12 O 0.2875(6) 0.47513(17) 0.1039(5) 0.0427(15) Uani 1 1 d . U . . .
H12 H 0.287890 0.492450 0.138160 0.064 Uiso 1 1 d D U . . .
C49 C 0.5234(8) 0.6303(2) 0.2535(7) 0.0300(17) Uani 1 1 d . . . . .
H49A H 0.565117 0.608581 0.245439 0.036 Uiso 1 1 calc R U . . .
H49B H 0.500019 0.638334 0.185577 0.036 Uiso 1 1 calc R U . . .
C104 C 0.1085(9) 0.3516(2) 0.2302(6) 0.0287(15) Uani 1 1 d . U . . .
H104 H 0.105170 0.347388 0.300147 0.034 Uiso 1 1 calc R U . . .
C72 C 0.6794(7) 0.37628(18) 0.5737(6) 0.0229(12) Uani 1 1 d . U . . .
C40 C 0.3537(8) 0.56168(18) 0.2967(6) 0.0260(16) Uani 1 1 d . . . . .
C76 C 0.6928(7) 0.38011(19) 0.6859(6) 0.0232(12) Uani 1 1 d . U . . .
C67 C 0.6533(7) 0.44023(19) 0.6801(6) 0.0240(12) Uani 1 1 d . U . . .
H67 H 0.561433 0.437266 0.702649 0.029 Uiso 1 1 calc R U . . .
C71 C 0.6037(8) 0.40588(19) 0.5272(5) 0.0244(13) Uani 1 1 d . U . . .
H71A H 0.509831 0.403092 0.541636 0.029 Uiso 1 1 calc R U . . .
H71B H 0.613057 0.405007 0.453577 0.029 Uiso 1 1 calc R U . . .
C66 C 0.8832(8) 0.4175(2) 0.7246(7) 0.0338(18) Uani 1 1 d . U . . .
H66A H 0.927888 0.401047 0.766089 0.051 Uiso 1 1 calc R U . . .
H66B H 0.907153 0.439499 0.748350 0.051 Uiso 1 1 calc R U . . .
H66C H 0.909220 0.415009 0.654730 0.051 Uiso 1 1 calc R U . . .
C102 C 0.1426(8) 0.4109(2) 0.0356(6) 0.0293(14) Uani 1 1 d . U . . .
H10A H 0.132576 0.411377 -0.038326 0.035 Uiso 1 1 calc R U . . .
H10B H 0.237323 0.411308 0.051415 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8690(8) 0.59418(19) 0.7720(6) 0.0257(13) Uani 1 1 d . U . . .
H15A H 0.963821 0.596079 0.786578 0.031 Uiso 1 1 calc R U . . .
H15B H 0.857604 0.593934 0.698221 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3950(7) 0.62526(18) 0.3116(6) 0.0210(14) Uani 1 1 d . . . . .
C3 C 0.8841(8) 0.5431(2) 1.2577(7) 0.0304(15) Uani 1 1 d . U . . .
H3 H 0.861149 0.531121 1.199008 0.036 Uiso 1 1 calc R U . . .
C103 C 0.0704(8) 0.37959(19) 0.1880(6) 0.0248(12) Uani 1 1 d . U . . .
C58 C 0.5242(9) 0.4124(3) 1.0899(7) 0.0378(16) Uani 1 1 d . U . . .
H58 H 0.496700 0.390221 1.085585 0.045 Uiso 1 1 calc R U . . .
C77 C 0.6707(8) 0.3522(2) 0.7338(6) 0.0290(14) Uani 1 1 d . U . . .
H77 H 0.677460 0.349535 0.804408 0.035 Uiso 1 1 calc R U . . .
C107 C 0.0865(8) 0.37823(19) 0.0737(6) 0.0246(12) Uani 1 1 d . U . . .
C37 C 0.4474(7) 0.5868(2) 0.4658(6) 0.0270(16) Uani 1 1 d . . . . .
C14 C 0.8015(8) 0.62538(19) 0.8125(6) 0.0256(12) Uani 1 1 d . U . . .
C73 C 0.8096(8) 0.37162(19) 0.5171(6) 0.0266(14) Uani 1 1 d . U . . .
H73A H 0.788026 0.365194 0.447247 0.032 Uiso 1 1 calc R U . . .
H73B H 0.854257 0.393115 0.514387 0.032 Uiso 1 1 calc R U . . .
C78 C 0.6330(9) 0.3248(2) 0.6602(6) 0.0306(15) Uani 1 1 d . U . . .
H78A H 0.707270 0.309954 0.647653 0.037 Uiso 1 1 calc R U . . .
H78B H 0.557831 0.311951 0.684271 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3159(7) 0.59655(19) 0.2617(6) 0.0245(15) Uani 1 1 d . . . . .
H43A H 0.222081 0.599974 0.275079 0.029 Uiso 1 1 calc R U . . .
H43B H 0.327119 0.597819 0.188267 0.029 Uiso 1 1 calc R U . . .
C68 C 0.6464(7) 0.44063(19) 0.5638(6) 0.0246(12) Uani 1 1 d . U . . .
C48 C 0.3127(8) 0.65784(18) 0.3101(6) 0.0233(15) Uani 1 1 d . . . . .
H48 H 0.218364 0.652049 0.316847 0.028 Uiso 1 1 calc R U . . .
C65 C 0.7337(7) 0.4129(2) 0.7322(6) 0.0260(12) Uani 1 1 d . U . . .
C13 C 0.8914(8) 0.65580(19) 0.8072(6) 0.0257(13) Uani 1 1 d . U . . .
H13 H 0.983500 0.648022 0.815835 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8593(10) 0.6767(2) 0.8981(6) 0.0344(16) Uani 1 1 d . U . . .
H12A H 0.937200 0.688578 0.923919 0.041 Uiso 1 1 calc R U . . .
H12B H 0.788906 0.692652 0.882695 0.041 Uiso 1 1 calc R U . . .
C99 C 0.0805(8) 0.4428(2) 0.0783(7) 0.0306(14) Uani 1 1 d . U . . .
C45 C 0.4132(7) 0.6200(2) 0.4239(6) 0.0251(15) Uani 1 1 d . . . . .
C79 C 0.5972(8) 0.34470(19) 0.5682(6) 0.0248(13) Uani 1 1 d . U . . .
H79 H 0.503347 0.351133 0.573671 0.030 Uiso 1 1 calc R U . . .
C5 C 0.9476(9) 0.5934(2) 1.3370(6) 0.0335(16) Uani 1 1 d . U . . .
H5 H 0.967292 0.616096 1.332877 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8220(8) 0.56062(19) 0.8130(6) 0.0275(13) Uani 1 1 d . U . . .
C97 C 0.0784(8) 0.4402(2) 0.1926(6) 0.0291(13) Uani 1 1 d . U . . .
H97 H 0.171634 0.440143 0.215946 0.035 Uiso 1 1 calc R U . . .
C92 C 0.1654(9) 0.4615(2) 0.5150(8) 0.0381(16) Uani 1 1 d . U . . .
H92 H 0.144698 0.473368 0.455655 0.046 Uiso 1 1 calc R U . . .
C106 C 0.1827(8) 0.3492(2) 0.0649(6) 0.0278(13) Uani 1 1 d . U . . .
H106 H 0.273475 0.358052 0.071838 0.033 Uiso 1 1 calc R U . . .
C62 C 0.5940(9) 0.4627(2) 1.0135(7) 0.0358(16) Uani 1 1 d . U . . .
H62 H 0.611055 0.475204 0.955014 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7847(7) 0.6235(2) 0.9253(6) 0.0272(13) Uani 1 1 d . U . . .
C59 C 0.5348(10) 0.4278(3) 1.1836(8) 0.0459(19) Uani 1 1 d . U . . .
H59 H 0.511558 0.416258 1.242553 0.055 Uiso 1 1 calc R U . . .
C2 C 0.8847(9) 0.5277(2) 1.3517(7) 0.0372(17) Uani 1 1 d . U . . .
H2A H 0.863642 0.505070 1.356125 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2353(9) 0.5409(2) 0.2627(7) 0.0324(18) Uani 1 1 d . . . . .
H42A H 0.156085 0.549556 0.295078 0.039 Uiso 1 1 calc R U . . .
H42B H 0.223045 0.543329 0.189398 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6900(9) 0.5487(2) 0.7668(7) 0.0349(18) Uani 1 1 d . U . . .
H19A H 0.663861 0.528222 0.799370 0.052 Uiso 1 1 calc R U . . .
H19B H 0.700111 0.544876 0.694877 0.052 Uiso 1 1 calc R U . . .
H19C H 0.622889 0.565401 0.777179 0.052 Uiso 1 1 calc R U . . .
C74 C 0.9044(8) 0.3471(2) 0.5591(7) 0.0332(16) Uani 1 1 d . U . . .
H74 H 0.922543 0.347950 0.629038 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2759(8) 0.5720(2) 0.7442(6) 0.0310(17) Uani 1 1 d . . . . .
C38 C 0.5956(8) 0.5798(2) 0.4553(7) 0.0353(19) Uani 1 1 d . . . . .
H38A H 0.619847 0.581796 0.384826 0.053 Uiso 1 1 calc R U . . .
H38B H 0.614749 0.557478 0.478759 0.053 Uiso 1 1 calc R U . . .
H38C H 0.645774 0.595538 0.495671 0.053 Uiso 1 1 calc R U . . .
C63 C 0.5536(8) 0.4295(2) 1.0040(7) 0.0325(15) Uani 1 1 d . U . . .
C69 C 0.7699(9) 0.4539(2) 0.5154(7) 0.0352(18) Uani 1 1 d . U . . .
H69A H 0.783810 0.476648 0.536310 0.053 Uiso 1 1 calc R U . . .
H69B H 0.759978 0.452901 0.442356 0.053 Uiso 1 1 calc R U . . .
H69C H 0.845006 0.440558 0.536650 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3206(9) 0.5409(2) 0.7587(7) 0.0359(19) Uani 1 1 d . . . . .
H33 H 0.347099 0.528025 0.703205 0.043 Uiso 1 1 calc R U . . .
C1 C 0.9153(10) 0.5449(3) 1.4370(7) 0.0414(18) Uani 1 1 d . U . . .
H1A H 0.913405 0.534404 1.500528 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8187(8) 0.56309(19) 0.9293(6) 0.0279(13) Uani 1 1 d . U . . .
H18 H 0.911268 0.566359 0.952069 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9495(10) 0.5779(3) 1.4298(7) 0.0401(17) Uani 1 1 d . U . . .
H4 H 0.973965 0.589840 1.488283 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6233(9) 0.6532(2) 0.2978(8) 0.040(2) Uani 1 1 d . . . . .
H50 H 0.646108 0.650732 0.366697 0.047 Uiso 1 1 calc R U . . .
C61 C 0.6084(10) 0.4768(3) 1.1052(8) 0.0426(18) Uani 1 1 d . U . . .
H61 H 0.639004 0.498746 1.110422 0.051 Uiso 1 1 calc R U . . .
C47 C 0.3585(10) 0.6762(2) 0.4069(6) 0.0332(18) Uani 1 1 d . . . . .
H47A H 0.435356 0.690222 0.394435 0.040 Uiso 1 1 calc R U . . .
H47B H 0.287590 0.689664 0.435033 0.040 Uiso 1 1 calc R U . . .
C46 C 0.3927(8) 0.6479(2) 0.4740(6) 0.0294(17) Uani 1 1 d . . . . .
H46 H 0.399130 0.649643 0.544850 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2395(9) 0.5910(3) 0.8267(7) 0.039(2) Uani 1 1 d . . . . .
H32 H 0.212557 0.613101 0.816715 0.047 Uiso 1 1 calc R U . . .
C41 C 0.4738(9) 0.5467(2) 0.2454(7) 0.037(2) Uani 1 1 d . . . . .
H41A H 0.457441 0.545442 0.172980 0.056 Uiso 1 1 calc R U . . .
H41B H 0.490075 0.524714 0.272045 0.056 Uiso 1 1 calc R U . . .
H41C H 0.550347 0.560606 0.258650 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4267(8) 0.5848(2) 0.5795(6) 0.0319(18) Uani 1 1 d . . . . .
H36A H 0.480532 0.601999 0.612149 0.038 Uiso 1 1 calc R U . . .
H36B H 0.460197 0.563340 0.603330 0.038 Uiso 1 1 calc R U . . .
C75 C 0.9657(9) 0.3240(2) 0.5059(9) 0.043(2) Uani 1 1 d . U . . .
H75A H 0.950265 0.322261 0.435768 0.051 Uiso 1 1 calc R U . . .
H75B H 1.024599 0.309297 0.538535 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2424(11) 0.5781(3) 0.9215(8) 0.053(3) Uani 1 1 d . . . . .
H31 H 0.212198 0.590818 0.976168 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9277(9) 0.5356(2) 0.7853(7) 0.0327(15) Uani 1 1 d . U . . .
H17A H 0.934430 0.534921 0.711384 0.039 Uiso 1 1 calc R U . . .
H17B H 1.012685 0.543312 0.812584 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5903(9) 0.5868(3) 0.9629(8) 0.041(2) Uani 1 1 d . U . . .
H9A H 0.568156 0.564294 0.982301 0.061 Uiso 1 1 calc R U . . .
H9B H 0.563923 0.590418 0.892872 0.061 Uiso 1 1 calc R U . . .
H9C H 0.544427 0.602262 1.005959 0.061 Uiso 1 1 calc R U . . .
C108 C -0.0426(9) 0.3704(2) 0.0138(7) 0.0331(16) Uani 1 1 d . U . . .
H10C H -0.100312 0.389821 0.017616 0.040 Uiso 1 1 calc R U . . .
H10D H -0.020315 0.367348 -0.057479 0.040 Uiso 1 1 calc R U . . .
C118 C 0.2085(10) 0.3003(2) -0.2080(7) 0.0392(17) Uani 1 1 d . U . . .
C70 C 0.5325(9) 0.4631(2) 0.5332(7) 0.0324(16) Uani 1 1 d . U . . .
H70A H 0.522505 0.463432 0.459332 0.039 Uiso 1 1 calc R U . . .
H70B H 0.450317 0.454735 0.561756 0.039 Uiso 1 1 calc R U . . .
C29 C 1.0051(14) 0.7301(3) 0.4794(8) 0.054(3) Uani 1 1 d . U . . .
H29A H 0.982689 0.751512 0.507399 0.081 Uiso 1 1 calc R U . . .
H29B H 0.984095 0.729830 0.407503 0.081 Uiso 1 1 calc R U . . .
H29C H 1.098604 0.725966 0.489634 0.081 Uiso 1 1 calc R U . . .
C6 C 0.9174(8) 0.5761(2) 1.2509(6) 0.0302(14) Uani 1 1 d . U . . .
C39 C 0.3575(8) 0.56115(18) 0.4115(6) 0.0249(15) Uani 1 1 d . . . . .
H39 H 0.266419 0.565625 0.433694 0.030 Uiso 1 1 calc R U . . .
C91 C 0.1600(10) 0.4767(3) 0.6064(8) 0.0449(18) Uani 1 1 d . U . . .
H91 H 0.134558 0.499022 0.610283 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7396(8) 0.5920(2) 0.9747(6) 0.0307(13) Uani 1 1 d . U . . .
C20 C 0.6731(9) 0.6313(2) 0.7516(7) 0.0371(18) Uani 1 1 d . U . . .
H20A H 0.696410 0.637928 0.682849 0.045 Uiso 1 1 calc R U . . .
H20B H 0.625510 0.610234 0.746498 0.045 Uiso 1 1 calc R U . . .
C34 C 0.3273(10) 0.5277(2) 0.8572(7) 0.041(2) Uani 1 1 d . . . . .
H34 H 0.357989 0.506006 0.867254 0.049 Uiso 1 1 calc R U . . .
C93 C 0.2018(8) 0.4281(2) 0.5091(7) 0.0326(15) Uani 1 1 d . U . . .
C114 C 0.2287(12) 0.2636(2) -0.0082(8) 0.046(2) Uani 1 1 d . U . . .
H11B H 0.274657 0.263240 0.056807 0.069 Uiso 1 1 calc R U . . .
H11C H 0.259285 0.245328 -0.049397 0.069 Uiso 1 1 calc R U . . .
H11D H 0.134613 0.261370 0.002201 0.069 Uiso 1 1 calc R U . . .
C89 C 0.2268(10) 0.4272(3) 0.6881(8) 0.0452(18) Uani 1 1 d . U . . .
H89 H 0.248642 0.415749 0.748002 0.054 Uiso 1 1 calc R U . . .
C27 C 0.9488(12) 0.6701(3) 0.4808(8) 0.048(2) Uani 1 1 d . U . . .
H27A H 0.910808 0.670759 0.412929 0.072 Uiso 1 1 calc R U . . .
H27B H 0.907427 0.652617 0.519163 0.072 Uiso 1 1 calc R U . . .
H27C H 1.042809 0.665989 0.477042 0.072 Uiso 1 1 calc R U . . .
C94 C 0.2309(9) 0.4110(3) 0.5962(7) 0.0393(17) Uani 1 1 d . U . . .
H94 H 0.253468 0.388410 0.593437 0.047 Uiso 1 1 calc R U . . .
C115 C 0.2845(14) 0.2732(3) -0.2605(9) 0.056(3) Uani 1 1 d . U . . .
H11E H 0.237977 0.266779 -0.322194 0.084 Uiso 1 1 calc R U . . .
H11F H 0.292376 0.254125 -0.215992 0.084 Uiso 1 1 calc R U . . .
H11G H 0.371753 0.281173 -0.276915 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8152(9) 0.6509(2) 0.9705(7) 0.0333(16) Uani 1 1 d . U . . .
H11 H 0.810030 0.654189 1.040797 0.040 Uiso 1 1 calc R U . . .
C96 C 0.0145(8) 0.4091(2) 0.2384(6) 0.0282(13) Uani 1 1 d . U . . .
C25 C 0.9478(12) 0.7411(2) 0.7329(8) 0.048(2) Uani 1 1 d . U . . .
H25A H 0.853773 0.745419 0.734829 0.072 Uiso 1 1 calc R U . . .
H25B H 0.991040 0.758653 0.695914 0.072 Uiso 1 1 calc R U . . .
H25C H 0.983382 0.740210 0.801479 0.072 Uiso 1 1 calc R U . . .
C52 C 0.0567(11) 0.6922(3) 0.1850(8) 0.047(2) Uani 1 1 d . . . . .
H52A H 0.039570 0.670706 0.154805 0.070 Uiso 1 1 calc R U . . .
H52B H 0.002754 0.708811 0.151270 0.070 Uiso 1 1 calc R U . . .
H52C H 0.035386 0.691518 0.256336 0.070 Uiso 1 1 calc R U . . .
C112 C 0.1579(10) 0.3270(2) 0.1544(7) 0.0357(17) Uani 1 1 d . U . . .
H11H H 0.091285 0.310152 0.138452 0.043 Uiso 1 1 calc R U . . .
H11I H 0.239087 0.316206 0.178314 0.043 Uiso 1 1 calc R U . . .
C98 C -0.1375(8) 0.4095(3) 0.2311(7) 0.0390(19) Uani 1 1 d . U . . .
H98A H -0.169727 0.431135 0.250949 0.059 Uiso 1 1 calc R U . . .
H98B H -0.172974 0.392777 0.275817 0.059 Uiso 1 1 calc R U . . .
H98C H -0.165487 0.404875 0.161995 0.059 Uiso 1 1 calc R U . . .
C64 C 0.7065(8) 0.4139(2) 0.8463(6) 0.0301(15) Uani 1 1 d . U . . .
H64A H 0.742286 0.434653 0.873311 0.036 Uiso 1 1 calc R U . . .
H64B H 0.756154 0.395780 0.878411 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7670(8) 0.5924(2) 1.0894(6) 0.0340(16) Uani 1 1 d . U . . .
H7A H 0.730686 0.572023 1.117853 0.041 Uiso 1 1 calc R U . . .
H7B H 0.717324 0.610911 1.118071 0.041 Uiso 1 1 calc R U . . .
C101 C -0.0539(10) 0.4530(3) 0.0324(8) 0.041(2) Uani 1 1 d . U . . .
H10E H -0.115201 0.434658 0.037275 0.061 Uiso 1 1 calc R U . . .
H10F H -0.043235 0.458946 -0.038103 0.061 Uiso 1 1 calc R U . . .
H10G H -0.087902 0.471864 0.069256 0.061 Uiso 1 1 calc R U . . .
C90 C 0.1913(11) 0.4597(3) 0.6926(8) 0.0491(19) Uani 1 1 d . U . . .
H90 H 0.188342 0.470527 0.755601 0.059 Uiso 1 1 calc R U . . .
C51 C 0.6812(10) 0.6766(2) 0.2470(8) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.660423 0.679647 0.178046 0.052 Uiso 1 1 calc R U . . .
H51B H 0.743738 0.690315 0.279308 0.052 Uiso 1 1 calc R U . . .
C26 C 0.9258(10) 0.7031(2) 0.5326(6) 0.0362(16) Uani 1 1 d . U . . .
C88 C 0.3414(9) 0.3104(2) 0.4408(8) 0.0385(18) Uani 1 1 d . U . . .
H88A H 0.318645 0.310631 0.511881 0.058 Uiso 0.633(9) 1 calc R U P A 1
H88B H 0.287625 0.294065 0.405457 0.058 Uiso 0.633(9) 1 calc R U P A 1
H88C H 0.325443 0.332074 0.411699 0.058 Uiso 0.633(9) 1 calc R U P A 1
H88D H 0.346413 0.294583 0.496113 0.058 Uiso 0.367(9) 1 calc R U P A 2
H88E H 0.280424 0.302275 0.389193 0.058 Uiso 0.367(9) 1 calc R U P A 2
H88F H 0.310610 0.331512 0.466058 0.058 Uiso 0.367(9) 1 calc R U P A 2
C30 C 0.2897(11) 0.5463(3) 0.9385(7) 0.052(3) Uani 1 1 d . . . . .
H30 H 0.295685 0.537614 1.004512 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5793(10) 0.4598(3) 1.1900(8) 0.0475(19) Uani 1 1 d . U . . .
H60 H 0.589552 0.469982 1.253646 0.057 Uiso 1 1 calc R U . . .
C95 C 0.0416(9) 0.4088(3) 0.3525(6) 0.0354(17) Uani 1 1 d . U . . .
H95A H -0.001463 0.389364 0.381378 0.042 Uiso 1 1 calc R U . . .
H95B H 0.000393 0.428480 0.381903 0.042 Uiso 1 1 calc R U . . .
C100 C 0.1636(10) 0.4722(2) 0.0506(7) 0.0408(19) Uani 1 1 d . U . . .
H10H H 0.180936 0.471111 -0.022038 0.049 Uiso 1 1 calc R U . . .
H10I H 0.112170 0.492280 0.062708 0.049 Uiso 1 1 calc R U . . .
C116 C 0.2371(12) 0.3331(2) -0.2610(7) 0.045(2) Uani 1 1 d . U . . .
H11J H 0.329479 0.338692 -0.251644 0.067 Uiso 1 1 calc R U . . .
H11K H 0.182882 0.350397 -0.232338 0.067 Uiso 1 1 calc R U . . .
H11L H 0.216905 0.330968 -0.332758 0.067 Uiso 1 1 calc R U . . .
C21 C 0.5828(12) 0.6563(3) 0.7924(10) 0.062(3) Uani 1 1 d D U . . .
H21 H 0.578530 0.656722 0.863467 0.074 Uiso 0.91(2) 1 calc R U P B 1
H21A H 0.507258 0.654574 0.832507 0.074 Uiso 0.09(2) 1 calc R U P B 2
C24 C 1.1519(10) 0.6877(3) 0.6828(9) 0.047(2) Uani 1 1 d . U . . .
H24A H 1.177506 0.688222 0.753815 0.071 Uiso 1 1 calc R U . . .
H24B H 1.207432 0.702722 0.645161 0.071 Uiso 1 1 calc R U . . .
H24C H 1.162354 0.665381 0.656852 0.071 Uiso 1 1 calc R U . . .
C113 C 0.4376(11) 0.3136(3) -0.0567(9) 0.050(2) Uani 1 1 d . U . . .
H11M H 0.456759 0.333566 -0.094592 0.074 Uiso 1 1 calc R U . . .
H11N H 0.491300 0.295538 -0.081526 0.074 Uiso 1 1 calc R U . . .
H11O H 0.457441 0.317258 0.014464 0.074 Uiso 1 1 calc R U . . .
C83 C 0.4851(14) 0.2707(3) 0.2386(9) 0.060(3) Uani 1 1 d . U . . .
H83A H 0.493422 0.250382 0.277261 0.091 Uiso 0.633(9) 1 calc R U P A 1
H83B H 0.518234 0.267222 0.170958 0.091 Uiso 0.633(9) 1 calc R U P A 1
H83C H 0.392958 0.277154 0.234361 0.091 Uiso 0.633(9) 1 calc R U P A 1
H83D H 0.491449 0.290972 0.199536 0.091 Uiso 0.367(9) 1 calc R U P A 2
H83E H 0.392958 0.265638 0.249990 0.091 Uiso 0.367(9) 1 calc R U P A 2
H83F H 0.525337 0.252687 0.201673 0.091 Uiso 0.367(9) 1 calc R U P A 2
C28 C 0.7785(12) 0.7115(3) 0.5239(9) 0.057(3) Uani 1 1 d . U . . .
H28A H 0.762143 0.732441 0.557187 0.085 Uiso 1 1 calc R U . . .
H28B H 0.727534 0.694193 0.556059 0.085 Uiso 1 1 calc R U . . .
H28C H 0.752794 0.713068 0.453062 0.085 Uiso 1 1 calc R U . . .
C80 C 0.5559(15) 0.2596(3) 0.4894(12) 0.035(3) Uani 0.633(9) 1 d . U P A 1
H80A H 0.650527 0.256896 0.497498 0.053 Uiso 0.633(9) 1 calc R U P A 1
H80B H 0.520675 0.241760 0.447857 0.053 Uiso 0.633(9) 1 calc R U P A 1
H80C H 0.515131 0.259027 0.555365 0.053 Uiso 0.633(9) 1 calc R U P A 1
C57 C 0.2027(17) 0.7320(4) -0.0176(10) 0.076(4) Uani 1 1 d . . . . .
H57A H 0.110302 0.728149 -0.003743 0.113 Uiso 1 1 calc R U . . .
H57B H 0.216012 0.731606 -0.090128 0.113 Uiso 1 1 calc R U . . .
H57C H 0.228814 0.753439 0.009153 0.113 Uiso 1 1 calc R U . . .
C117 C 0.0648(11) 0.2926(3) -0.2130(8) 0.050(2) Uani 1 1 d . U . . .
H11P H 0.035407 0.292027 -0.283181 0.075 Uiso 1 1 calc R U . . .
H11Q H 0.016472 0.309623 -0.177240 0.075 Uiso 1 1 calc R U . . .
H11R H 0.049002 0.271294 -0.181767 0.075 Uiso 1 1 calc R U . . .
C84 C 0.7131(13) 0.2873(4) 0.2889(10) 0.067(3) Uani 1 1 d . U . . .
H84A H 0.770858 0.306044 0.301001 0.100 Uiso 0.633(9) 1 calc R U P A 1
H84B H 0.730819 0.277884 0.222909 0.100 Uiso 0.633(9) 1 calc R U P A 1
H84C H 0.728801 0.270635 0.340714 0.100 Uiso 0.633(9) 1 calc R U P A 1
H84D H 0.778063 0.270106 0.302236 0.100 Uiso 0.367(9) 1 calc R U P A 2
H84E H 0.742458 0.307848 0.319643 0.100 Uiso 0.367(9) 1 calc R U P A 2
H84F H 0.702544 0.290294 0.216399 0.100 Uiso 0.367(9) 1 calc R U P A 2
C109 C -0.1177(11) 0.3415(3) 0.0463(10) 0.061(3) Uani 1 1 d D U . . .
H109 H -0.066735 0.322670 0.062124 0.073 Uiso 0.43(3) 1 calc R U P C 1
H10J H -0.104162 0.336091 0.114923 0.073 Uiso 0.57(3) 1 calc R U P C 2
C54 C 0.2897(14) 0.7038(3) 0.0348(9) 0.056(3) Uani 1 1 d . . . . .
C53 C 0.2694(15) 0.7443(3) 0.2305(11) 0.068(4) Uani 1 1 d . . . . .
H53A H 0.235149 0.744489 0.298673 0.102 Uiso 1 1 calc R U . . .
H53B H 0.226145 0.761489 0.190728 0.102 Uiso 1 1 calc R U . . .
H53C H 0.363676 0.748473 0.233129 0.102 Uiso 1 1 calc R U . . .
C56 C 0.4260(14) 0.7140(5) 0.0301(10) 0.082(5) Uani 1 1 d . . . . .
H56A H 0.436003 0.735759 0.060378 0.123 Uiso 1 1 calc R U . . .
H56B H 0.452781 0.714825 -0.039996 0.123 Uiso 1 1 calc R U . . .
H56C H 0.480843 0.698236 0.066844 0.123 Uiso 1 1 calc R U . . .
C85 C 0.5669(16) 0.2988(4) 0.2923(11) 0.040(2) Uani 0.633(9) 1 d . U P A 1
C22 C 0.5081(17) 0.6779(4) 0.7468(13) 0.088(5) Uani 0.91(2) 1 d D U P B 1
H22A H 0.506512 0.679085 0.675748 0.106 Uiso 0.91(2) 1 calc R U P B 1
H22B H 0.455448 0.692275 0.784845 0.106 Uiso 0.91(2) 1 calc R U P B 1
C86 C 0.5448(18) 0.3319(4) 0.2446(12) 0.043(3) Uani 0.633(9) 1 d . U P A 1
H86A H 0.452711 0.334144 0.224756 0.064 Uiso 0.633(9) 1 calc R U P A 1
H86B H 0.599411 0.333950 0.185227 0.064 Uiso 0.633(9) 1 calc R U P A 1
H86C H 0.568085 0.349191 0.292682 0.064 Uiso 0.633(9) 1 calc R U P A 1
C55 C 0.2581(19) 0.6694(4) -0.0088(10) 0.079(4) Uani 1 1 d . . . . .
H55A H 0.336035 0.655476 -0.003830 0.118 Uiso 1 1 calc R U . . .
H55B H 0.231150 0.671487 -0.079305 0.118 Uiso 1 1 calc R U . . .
H55C H 0.187292 0.659384 0.029136 0.118 Uiso 1 1 calc R U . . .
C111 C -0.2435(16) 0.3378(6) 0.057(2) 0.055(6) Uani 0.43(3) 1 d D U P C 1
H11S H -0.300825 0.355589 0.042113 0.066 Uiso 0.43(3) 1 calc R U P C 1
H11T H -0.277612 0.317466 0.078440 0.066 Uiso 0.43(3) 1 calc R U P C 1
S4 S 0.4980(6) 0.31530(17) 0.3888(5) 0.0298(16) Uani 0.367(9) 1 d . U P A 2
C82 C 0.558(3) 0.2753(7) 0.342(2) 0.045(3) Uani 0.367(9) 1 d . U P A 2
C87 C 0.495(2) 0.3460(7) 0.288(2) 0.039(5) Uani 0.367(9) 1 d . U P A 2
H87A H 0.405261 0.348606 0.262724 0.058 Uiso 0.367(9) 1 calc R U P A 2
H87B H 0.551109 0.338745 0.233753 0.058 Uiso 0.367(9) 1 calc R U P A 2
H87C H 0.526733 0.366994 0.314507 0.058 Uiso 0.367(9) 1 calc R U P A 2
C81 C 0.561(3) 0.2492(7) 0.425(2) 0.049(5) Uani 0.367(9) 1 d . U P A 2
H81A H 0.474242 0.247126 0.454170 0.073 Uiso 0.367(9) 1 calc R U P A 2
H81B H 0.624123 0.255734 0.477433 0.073 Uiso 0.367(9) 1 calc R U P A 2
H81C H 0.587360 0.228038 0.396903 0.073 Uiso 0.367(9) 1 calc R U P A 2
C23 C 0.645(11) 0.6822(18) 0.753(10) 0.064(9) Uani 0.09(2) 1 d D U P B 2
H23A H 0.720341 0.678943 0.714260 0.076 Uiso 0.09(2) 1 calc R U P B 2
H23B H 0.612519 0.703680 0.764295 0.076 Uiso 0.09(2) 1 calc R U P B 2
C110 C -0.1984(16) 0.3219(4) -0.0001(15) 0.048(5) Uani 0.57(3) 1 d D U P C 2
H11U H -0.218403 0.325285 -0.069050 0.058 Uiso 0.57(3) 1 calc R U P C 2
H11V H -0.237424 0.304316 0.035009 0.058 Uiso 0.57(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S8 C35 1.783(9) . ?
S8 C36 1.835(9) . ?
S6 C6 1.781(9) . ?
S6 C7 1.790(9) . ?
S1 C93 1.776(9) . ?
S1 C95 1.861(9) . ?
S3 C63 1.776(9) . ?
S3 C64 1.810(9) . ?
S7 O3 1.633(6) . ?
S7 C25 1.892(10) . ?
S7 C26 1.883(9) . ?
S7 C24 1.871(11) . ?
S2 O10 1.650(6) . ?
S2 C118 1.879(10) . ?
S2 C114 1.863(10) . ?
S2 C113 1.857(11) . ?
S9 O4 1.589(6) . ?
S9 C52 1.913(11) . ?
S9 C54 1.902(13) . ?
S9 C53 1.891(11) . ?
S5 O9 1.616(6) . ?
S5 C88 1.898(10) . ?
S5 C80 1.851(14) . ?
S5 C85 1.883(15) . ?
O5 H5A 0.8398 . ?
O5 C42 1.468(10) . ?
O4 C48 1.422(9) . ?
O3 C13 1.425(9) . ?
O6 H6 0.8398 . ?
O6 C39 1.440(10) . ?
O2 H2 0.8394 . ?
O2 C18 1.417(9) . ?
O1 H1 0.8400 . ?
O1 C17 1.410(10) . ?
O10 C106 1.427(9) . ?
O9 C79 1.406(10) . ?
O9 S4 1.718(8) . ?
O11 H11A 0.8408 . ?
O11 C97 1.456(11) . ?
O8 H8 0.8400 . ?
O8 C67 1.423(10) . ?
O7 H7 0.8396 . ?
O7 C70 1.436(11) . ?
O12 H12 0.8416 . ?
O12 C100 1.450(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C44 1.551(10) . ?
C49 C50 1.502(12) . ?
C104 H104 0.9500 . ?
C104 C103 1.331(12) . ?
C104 C112 1.515(12) . ?
C72 C76 1.510(10) . ?
C72 C71 1.558(11) . ?
C72 C73 1.555(11) . ?
C72 C79 1.540(10) . ?
C40 C43 1.545(11) . ?
C40 C42 1.542(11) . ?
C40 C41 1.543(11) . ?
C40 C39 1.532(11) . ?
C76 C77 1.327(11) . ?
C76 C65 1.530(11) . ?
C67 H67 1.0000 . ?
C67 C68 1.552(11) . ?
C67 C65 1.544(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C68 1.560(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C65 1.548(11) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C107 1.542(11) . ?
C102 C99 1.559(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.550(11) . ?
C15 C16 1.554(11) . ?
C44 C43 1.567(10) . ?
C44 C48 1.574(10) . ?
C44 C45 1.522(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.403(13) . ?
C3 C6 1.393(13) . ?
C103 C107 1.537(11) . ?
C103 C96 1.497(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.400(14) . ?
C58 C63 1.380(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.533(12) . ?
C107 C106 1.546(11) . ?
C107 C108 1.567(11) . ?
C37 C45 1.505(11) . ?
C37 C38 1.554(11) . ?
C37 C36 1.538(11) . ?
C37 C39 1.564(11) . ?
C14 C13 1.548(11) . ?
C14 C10 1.520(11) . ?
C14 C20 1.554(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.497(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.512(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C68 C69 1.527(11) . ?
C68 C70 1.535(11) . ?
C48 H48 1.0000 . ?
C48 C47 1.559(11) . ?
C65 C64 1.553(11) . ?
C13 H13 1.0000 . ?
C13 C12 1.524(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.503(12) . ?
C99 C97 1.530(12) . ?
C99 C101 1.555(13) . ?
C99 C100 1.519(11) . ?
C45 C46 1.339(12) . ?
C79 H79 1.0000 . ?
C5 H5 0.9500 . ?
C5 C4 1.389(13) . ?
C5 C6 1.378(12) . ?
C16 C19 1.554(11) . ?
C16 C18 1.556(11) . ?
C16 C17 1.539(12) . ?
C97 H97 1.0000 . ?
C97 C96 1.557(11) . ?
C92 H92 0.9500 . ?
C92 C91 1.370(15) . ?
C92 C93 1.416(14) . ?
C106 H106 1.0000 . ?
C106 C112 1.523(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.422(13) . ?
C62 C61 1.359(14) . ?
C10 C8 1.523(12) . ?
C10 C11 1.306(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(17) . ?
C2 H2A 0.9500 . ?
C2 C1 1.370(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C74 H74 0.9500 . ?
C74 C75 1.342(13) . ?
C35 C33 1.364(14) . ?
C35 C32 1.401(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.420(13) . ?
C1 H1A 0.9500 . ?
C1 C4 1.397(15) . ?
C18 H18 1.0000 . ?
C18 C8 1.558(12) . ?
C4 H4 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.316(13) . ?
C61 H61 0.9500 . ?
C61 C60 1.363(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.497(12) . ?
C46 H46 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.372(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C75 H75A 0.9500 . ?
C75 H75B 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.404(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.550(11) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C108 C109 1.477(13) . ?
C118 C115 1.529(14) . ?
C118 C116 1.544(13) . ?
C118 C117 1.505(15) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C26 1.548(15) . ?
C39 H39 1.0000 . ?
C91 H91 0.9500 . ?
C91 C90 1.375(16) . ?
C8 C7 1.552(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.486(14) . ?
C34 H34 0.9500 . ?
C34 C30 1.383(16) . ?
C93 C94 1.384(13) . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C89 H89 0.9500 . ?
C89 C94 1.395(14) . ?
C89 C90 1.378(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.530(12) . ?
C94 H94 0.9500 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C11 H11 0.9500 . ?
C96 C98 1.558(11) . ?
C96 C95 1.543(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C90 H90 0.9500 . ?
C51 H51A 0.9500 . ?
C51 H51B 0.9500 . ?
C26 C28 1.549(15) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C88 H88D 0.9800 . ?
C88 H88E 0.9800 . ?
C88 H88F 0.9800 . ?
C88 S4 1.769(11) . ?
C30 H30 0.9500 . ?
C60 H60 0.9500 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C100 H10H 0.9900 . ?
C100 H10I 0.9900 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C21 H21 0.9500 . ?
C21 H21A 0.9500 . ?
C21 C22 1.309(9) . ?
C21 C23 1.341(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C113 H11M 0.9800 . ?
C113 H11N 0.9800 . ?
C113 H11O 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 H83D 0.9800 . ?
C83 H83E 0.9800 . ?
C83 H83F 0.9800 . ?
C83 C85 1.585(19) . ?
C83 C82 1.57(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C54 1.61(2) . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 H84D 0.9800 . ?
C84 H84E 0.9800 . ?
C84 H84F 0.9800 . ?
C84 C85 1.57(2) . ?
C84 C82 1.82(3) . ?
C109 H109 0.9500 . ?
C109 H10J 0.9500 . ?
C109 C111 1.306(13) . ?
C109 C110 1.298(12) . ?
C54 C56 1.459(19) . ?
C54 C55 1.555(17) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C85 C86 1.51(2) . ?
C22 H22A 0.9500 . ?
C22 H22B 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C111 H11S 0.9500 . ?
C111 H11T 0.9500 . ?
S4 C82 1.86(3) . ?
S4 C87 1.84(3) . ?
C82 C81 1.54(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C23 H23A 0.9500 . ?
C23 H23B 0.9500 . ?
C110 H11U 0.9500 . ?
C110 H11V 0.9500 . ?

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
C35 S8 C36 99.3(4) . . ?
C6 S6 C7 98.8(4) . . ?
C93 S1 C95 98.3(4) . . ?
C63 S3 C64 98.7(4) . . ?
O3 S7 C25 110.6(4) . . ?
O3 S7 C26 103.3(4) . . ?
O3 S7 C24 109.9(4) . . ?
C26 S7 C25 110.3(5) . . ?
C24 S7 C25 111.0(5) . . ?
C24 S7 C26 111.5(5) . . ?
O10 S2 C118 102.8(4) . . ?
O10 S2 C114 111.9(4) . . ?
O10 S2 C113 109.6(5) . . ?
C114 S2 C118 109.9(5) . . ?
C113 S2 C118 113.2(5) . . ?
C113 S2 C114 109.3(5) . . ?
O4 S9 C52 110.9(4) . . ?
O4 S9 C54 103.1(5) . . ?
O4 S9 C53 111.2(6) . . ?
C54 S9 C52 112.8(6) . . ?
C53 S9 C52 109.1(6) . . ?
C53 S9 C54 109.7(6) . . ?
O9 S5 C88 110.1(4) . . ?
O9 S5 C80 110.0(6) . . ?
O9 S5 C85 104.3(6) . . ?
C80 S5 C88 110.5(6) . . ?
C80 S5 C85 111.3(7) . . ?
C85 S5 C88 110.3(6) . . ?
C42 O5 H5A 109.4 . . ?
C48 O4 S9 129.2(5) . . ?
C13 O3 S7 128.5(5) . . ?
C39 O6 H6 109.4 . . ?
C18 O2 H2 109.4 . . ?
C17 O1 H1 109.5 . . ?
C106 O10 S2 127.7(5) . . ?
C79 O9 S5 129.6(5) . . ?
C79 O9 S4 131.6(6) . . ?
C97 O11 H11A 109.4 . . ?
C67 O8 H8 109.5 . . ?
C70 O7 H7 109.5 . . ?
C100 O12 H12 109.5 . . ?
H49A C49 H49B 107.2 . . ?
C44 C49 H49A 107.9 . . ?
C44 C49 H49B 107.9 . . ?
C50 C49 H49A 107.9 . . ?
C50 C49 H49B 107.9 . . ?
C50 C49 C44 117.6(7) . . ?
C103 C104 H104 123.7 . . ?
C103 C104 C112 112.6(7) . . ?
C112 C104 H104 123.7 . . ?
C76 C72 C71 110.6(6) . . ?
C76 C72 C73 115.4(6) . . ?
C76 C72 C79 100.1(6) . . ?
C73 C72 C71 109.0(6) . . ?
C79 C72 C71 111.2(6) . . ?
C79 C72 C73 110.3(6) . . ?
C42 C40 C43 103.1(7) . . ?
C42 C40 C41 106.4(7) . . ?
C41 C40 C43 115.3(7) . . ?
C39 C40 C43 108.5(6) . . ?
C39 C40 C42 107.1(6) . . ?
C39 C40 C41 115.5(8) . . ?
C72 C76 C65 120.7(6) . . ?
C77 C76 C72 112.0(7) . . ?
C77 C76 C65 127.2(7) . . ?
O8 C67 H67 105.9 . . ?
O8 C67 C68 111.7(6) . . ?
O8 C67 C65 108.3(6) . . ?
C68 C67 H67 105.9 . . ?
C65 C67 H67 105.9 . . ?
C65 C67 C68 118.2(6) . . ?
C72 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
C72 C71 C68 116.4(6) . . ?
H71A C71 H71B 107.3 . . ?
C68 C71 H71A 108.2 . . ?
C68 C71 H71B 108.2 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H10A C102 H10B 107.3 . . ?
C107 C102 H10A 108.2 . . ?
C107 C102 H10B 108.2 . . ?
C107 C102 C99 116.4(6) . . ?
C99 C102 H10A 108.2 . . ?
C99 C102 H10B 108.2 . . ?
H15A C15 H15B 107.2 . . ?
C14 C15 H15A 108.0 . . ?
C14 C15 H15B 108.0 . . ?
C14 C15 C16 117.3(6) . . ?
C16 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
C49 C44 C43 108.8(6) . . ?
C49 C44 C48 109.9(6) . . ?
C43 C44 C48 110.7(6) . . ?
C45 C44 C49 114.8(6) . . ?
C45 C44 C43 111.6(6) . . ?
C45 C44 C48 100.9(6) . . ?
C2 C3 H3 120.2 . . ?
C6 C3 H3 120.2 . . ?
C6 C3 C2 119.6(8) . . ?
C104 C103 C107 110.7(7) . . ?
C104 C103 C96 127.7(7) . . ?
C96 C103 C107 121.5(7) . . ?
C59 C58 H58 120.0 . . ?
C63 C58 H58 120.0 . . ?
C63 C58 C59 120.1(10) . . ?
C76 C77 H77 124.5 . . ?
C76 C77 C78 111.1(7) . . ?
C78 C77 H77 124.5 . . ?
C102 C107 C106 113.3(7) . . ?
C102 C107 C108 108.9(6) . . ?
C103 C107 C102 110.1(6) . . ?
C103 C107 C106 100.5(6) . . ?
C103 C107 C108 114.2(7) . . ?
C106 C107 C108 109.8(6) . . ?
C45 C37 C38 110.8(7) . . ?
C45 C37 C36 112.3(7) . . ?
C45 C37 C39 107.4(6) . . ?
C38 C37 C39 113.8(7) . . ?
C36 C37 C38 103.2(7) . . ?
C36 C37 C39 109.4(6) . . ?
C15 C14 C20 108.9(7) . . ?
C13 C14 C15 111.9(6) . . ?
C13 C14 C20 110.5(7) . . ?
C10 C14 C15 111.3(6) . . ?
C10 C14 C13 99.3(6) . . ?
C10 C14 C20 114.7(7) . . ?
C72 C73 H73A 108.0 . . ?
C72 C73 H73B 108.0 . . ?
H73A C73 H73B 107.3 . . ?
C74 C73 C72 117.1(7) . . ?
C74 C73 H73A 108.0 . . ?
C74 C73 H73B 108.0 . . ?
C77 C78 H78A 111.6 . . ?
C77 C78 H78B 111.6 . . ?
H78A C78 H78B 109.4 . . ?
C79 C78 C77 100.7(6) . . ?
C79 C78 H78A 111.6 . . ?
C79 C78 H78B 111.6 . . ?
C40 C43 C44 115.8(6) . . ?
C40 C43 H43A 108.3 . . ?
C40 C43 H43B 108.3 . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C67 C68 C71 108.1(6) . . ?
C69 C68 C67 113.7(7) . . ?
C69 C68 C71 114.8(7) . . ?
C69 C68 C70 107.9(7) . . ?
C70 C68 C67 107.1(7) . . ?
C70 C68 C71 104.6(6) . . ?
O4 C48 C44 111.9(6) . . ?
O4 C48 H48 108.5 . . ?
O4 C48 C47 115.3(6) . . ?
C44 C48 H48 108.5 . . ?
C47 C48 C44 103.9(6) . . ?
C47 C48 H48 108.5 . . ?
C76 C65 C67 108.0(6) . . ?
C76 C65 C66 110.2(6) . . ?
C76 C65 C64 111.4(7) . . ?
C67 C65 C66 113.8(7) . . ?
C67 C65 C64 108.7(6) . . ?
C66 C65 C64 104.7(6) . . ?
O3 C13 C14 112.6(6) . . ?
O3 C13 H13 107.5 . . ?
O3 C13 C12 115.2(7) . . ?
C14 C13 H13 107.5 . . ?
C12 C13 C14 106.1(7) . . ?
C12 C13 H13 107.5 . . ?
C13 C12 H12A 111.6 . . ?
C13 C12 H12B 111.6 . . ?
H12A C12 H12B 109.4 . . ?
C11 C12 C13 101.0(7) . . ?
C11 C12 H12A 111.6 . . ?
C11 C12 H12B 111.6 . . ?
C97 C99 C102 108.6(7) . . ?
C97 C99 C101 112.6(8) . . ?
C101 C99 C102 116.3(7) . . ?
C100 C99 C102 109.6(7) . . ?
C100 C99 C97 108.3(7) . . ?
C100 C99 C101 100.8(7) . . ?
C37 C45 C44 121.1(7) . . ?
C46 C45 C44 110.7(7) . . ?
C46 C45 C37 128.2(7) . . ?
O9 C79 C72 113.0(6) . . ?
O9 C79 C78 114.3(7) . . ?
O9 C79 H79 107.6 . . ?
C72 C79 H79 107.6 . . ?
C78 C79 C72 106.5(7) . . ?
C78 C79 H79 107.6 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.7(9) . . ?
C15 C16 C19 114.2(7) . . ?
C15 C16 C18 107.8(6) . . ?
C19 C16 C18 112.5(7) . . ?
C17 C16 C15 106.1(6) . . ?
C17 C16 C19 107.9(7) . . ?
C17 C16 C18 108.0(7) . . ?
O11 C97 C99 112.3(7) . . ?
O11 C97 H97 106.4 . . ?
O11 C97 C96 107.1(7) . . ?
C99 C97 H97 106.4 . . ?
C99 C97 C96 117.5(7) . . ?
C96 C97 H97 106.4 . . ?
C91 C92 H92 120.0 . . ?
C91 C92 C93 120.0(10) . . ?
C93 C92 H92 120.0 . . ?
O10 C106 C107 112.0(6) . . ?
O10 C106 H106 108.0 . . ?
O10 C106 C112 114.3(7) . . ?
C107 C106 H106 108.0 . . ?
C112 C106 C107 106.3(7) . . ?
C112 C106 H106 108.0 . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(9) . . ?
C14 C10 C8 120.7(7) . . ?
C11 C10 C14 112.7(8) . . ?
C11 C10 C8 126.6(8) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(10) . . ?
C60 C59 H59 120.1 . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 C3 120.8(9) . . ?
C1 C2 H2A 119.6 . . ?
O5 C42 C40 113.9(7) . . ?
O5 C42 H42A 108.8 . . ?
O5 C42 H42B 108.8 . . ?
C40 C42 H42A 108.8 . . ?
C40 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C73 C74 H74 117.3 . . ?
C75 C74 C73 125.3(9) . . ?
C75 C74 H74 117.3 . . ?
C33 C35 S8 121.8(7) . . ?
C33 C35 C32 119.9(9) . . ?
C32 C35 S8 118.3(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C58 C63 S3 120.6(7) . . ?
C58 C63 C62 118.4(9) . . ?
C62 C63 S3 121.0(7) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C35 C33 H33 120.2 . . ?
C35 C33 C34 119.6(9) . . ?
C34 C33 H33 120.2 . . ?
C2 C1 H1A 120.3 . . ?
C2 C1 C4 119.4(9) . . ?
C4 C1 H1A 120.3 . . ?
O2 C18 C16 112.7(7) . . ?
O2 C18 H18 106.1 . . ?
O2 C18 C8 108.0(7) . . ?
C16 C18 H18 106.1 . . ?
C16 C18 C8 117.2(7) . . ?
C8 C18 H18 106.1 . . ?
C5 C4 C1 120.0(9) . . ?
C5 C4 H4 120.0 . . ?
C1 C4 H4 120.0 . . ?
C49 C50 H50 118.0 . . ?
C51 C50 C49 123.9(10) . . ?
C51 C50 H50 118.0 . . ?
C62 C61 H61 119.7 . . ?
C62 C61 C60 120.7(10) . . ?
C60 C61 H61 119.7 . . ?
C48 C47 H47A 111.6 . . ?
C48 C47 H47B 111.6 . . ?
H47A C47 H47B 109.4 . . ?
C46 C47 C48 101.0(6) . . ?
C46 C47 H47A 111.6 . . ?
C46 C47 H47B 111.6 . . ?
C45 C46 C47 113.2(7) . . ?
C45 C46 H46 123.4 . . ?
C47 C46 H46 123.4 . . ?
C35 C32 H32 119.7 . . ?
C31 C32 C35 120.6(11) . . ?
C31 C32 H32 119.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S8 C36 H36A 108.2 . . ?
S8 C36 H36B 108.2 . . ?
C37 C36 S8 116.4(6) . . ?
C37 C36 H36A 108.2 . . ?
C37 C36 H36B 108.2 . . ?
H36A C36 H36B 107.3 . . ?
C74 C75 H75A 120.0 . . ?
C74 C75 H75B 120.0 . . ?
H75A C75 H75B 120.0 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.5(10) . . ?
C30 C31 H31 119.8 . . ?
O1 C17 C16 115.2(7) . . ?
O1 C17 H17A 108.5 . . ?
O1 C17 H17B 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C107 C108 H10C 108.1 . . ?
C107 C108 H10D 108.1 . . ?
H10C C108 H10D 107.3 . . ?
C109 C108 C107 116.9(8) . . ?
C109 C108 H10C 108.1 . . ?
C109 C108 H10D 108.1 . . ?
C115 C118 S2 109.9(8) . . ?
C115 C118 C116 108.4(8) . . ?
C116 C118 S2 109.4(7) . . ?
C117 C118 S2 109.0(7) . . ?
C117 C118 C115 109.5(9) . . ?
C117 C118 C116 110.6(9) . . ?
O7 C70 C68 109.5(7) . . ?
O7 C70 H70A 109.8 . . ?
O7 C70 H70B 109.8 . . ?
C68 C70 H70A 109.8 . . ?
C68 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
C3 C6 S6 121.5(7) . . ?
C5 C6 S6 118.9(7) . . ?
C5 C6 C3 119.5(8) . . ?
O6 C39 C40 110.5(6) . . ?
O6 C39 C37 108.6(7) . . ?
O6 C39 H39 106.6 . . ?
C40 C39 C37 117.4(6) . . ?
C40 C39 H39 106.6 . . ?
C37 C39 H39 106.6 . . ?
C92 C91 H91 119.8 . . ?
C92 C91 C90 120.3(11) . . ?
C90 C91 H91 119.8 . . ?
C10 C8 C18 108.0(6) . . ?
C10 C8 C9 112.1(7) . . ?
C10 C8 C7 111.5(7) . . ?
C9 C8 C18 112.0(7) . . ?
C9 C8 C7 105.4(7) . . ?
C7 C8 C18 107.9(7) . . ?
C14 C20 H20A 108.2 . . ?
C14 C20 H20B 108.2 . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 C14 116.2(8) . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C33 C34 H34 119.6 . . ?
C30 C34 C33 120.7(10) . . ?
C30 C34 H34 119.6 . . ?
C92 C93 S1 120.9(7) . . ?
C94 C93 S1 119.6(8) . . ?
C94 C93 C92 119.4(9) . . ?
S2 C114 H11B 109.5 . . ?
S2 C114 H11C 109.5 . . ?
S2 C114 H11D 109.5 . . ?
H11B C114 H11C 109.5 . . ?
H11B C114 H11D 109.5 . . ?
H11C C114 H11D 109.5 . . ?
C94 C89 H89 119.7 . . ?
C90 C89 H89 119.7 . . ?
C90 C89 C94 120.5(10) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C93 C94 C89 119.3(10) . . ?
C93 C94 H94 120.3 . . ?
C89 C94 H94 120.3 . . ?
C118 C115 H11E 109.5 . . ?
C118 C115 H11F 109.5 . . ?
C118 C115 H11G 109.5 . . ?
H11E C115 H11F 109.5 . . ?
H11E C115 H11G 109.5 . . ?
H11F C115 H11G 109.5 . . ?
C12 C11 H11 124.0 . . ?
C10 C11 C12 112.0(8) . . ?
C10 C11 H11 124.0 . . ?
C103 C96 C97 108.2(6) . . ?
C103 C96 C98 111.7(7) . . ?
C103 C96 C95 112.0(7) . . ?
C97 C96 C98 113.1(7) . . ?
C95 C96 C97 108.8(7) . . ?
C95 C96 C98 103.1(7) . . ?
S7 C25 H25A 109.5 . . ?
S7 C25 H25B 109.5 . . ?
S7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S9 C52 H52A 109.5 . . ?
S9 C52 H52B 109.5 . . ?
S9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C104 C112 C106 101.1(7) . . ?
C104 C112 H11H 111.5 . . ?
C104 C112 H11I 111.5 . . ?
C106 C112 H11H 111.5 . . ?
C106 C112 H11I 111.5 . . ?
H11H C112 H11I 109.4 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
S3 C64 H64A 107.9 . . ?
S3 C64 H64B 107.9 . . ?
C65 C64 S3 117.5(5) . . ?
C65 C64 H64A 107.9 . . ?
C65 C64 H64B 107.9 . . ?
H64A C64 H64B 107.2 . . ?
S6 C7 H7A 107.7 . . ?
S6 C7 H7B 107.7 . . ?
C8 C7 S6 118.4(6) . . ?
C8 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
C99 C101 H10G 109.5 . . ?
H10E C101 H10F 109.5 . . ?
H10E C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C91 C90 C89 120.4(10) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C50 C51 H51A 120.0 . . ?
C50 C51 H51B 120.0 . . ?
H51A C51 H51B 120.0 . . ?
C29 C26 S7 109.8(7) . . ?
C29 C26 C28 109.0(9) . . ?
C27 C26 S7 110.1(6) . . ?
C27 C26 C29 109.4(8) . . ?
C27 C26 C28 108.5(9) . . ?
C28 C26 S7 110.0(7) . . ?
S5 C88 H88A 109.5 . . ?
S5 C88 H88B 109.5 . . ?
S5 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
H88D C88 H88E 109.5 . . ?
H88D C88 H88F 109.5 . . ?
H88E C88 H88F 109.5 . . ?
S4 C88 H88D 109.5 . . ?
S4 C88 H88E 109.5 . . ?
S4 C88 H88F 109.5 . . ?
C31 C30 H30 120.7 . . ?
C34 C30 C31 118.6(9) . . ?
C34 C30 H30 120.7 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(10) . . ?
C61 C60 H60 119.8 . . ?
S1 C95 H95A 108.4 . . ?
S1 C95 H95B 108.4 . . ?
C96 C95 S1 115.7(6) . . ?
C96 C95 H95A 108.4 . . ?
C96 C95 H95B 108.4 . . ?
H95A C95 H95B 107.4 . . ?
O12 C100 C99 115.9(8) . . ?
O12 C100 H10H 108.3 . . ?
O12 C100 H10I 108.3 . . ?
C99 C100 H10H 108.3 . . ?
C99 C100 H10I 108.3 . . ?
H10H C100 H10I 107.4 . . ?
C118 C116 H11J 109.5 . . ?
C118 C116 H11K 109.5 . . ?
C118 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C20 C21 H21 114.6 . . ?
C20 C21 H21A 132.2 . . ?
C22 C21 C20 130.8(13) . . ?
C22 C21 H21 114.6 . . ?
C23 C21 C20 96(5) . . ?
C23 C21 H21A 132.2 . . ?
S7 C24 H24A 109.5 . . ?
S7 C24 H24B 109.5 . . ?
S7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C113 H11M 109.5 . . ?
S2 C113 H11N 109.5 . . ?
S2 C113 H11O 109.5 . . ?
H11M C113 H11N 109.5 . . ?
H11M C113 H11O 109.5 . . ?
H11N C113 H11O 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
H83D C83 H83E 109.5 . . ?
H83D C83 H83F 109.5 . . ?
H83E C83 H83F 109.5 . . ?
C85 C83 H83A 109.5 . . ?
C85 C83 H83B 109.5 . . ?
C85 C83 H83C 109.5 . . ?
C82 C83 H83D 109.5 . . ?
C82 C83 H83E 109.5 . . ?
C82 C83 H83F 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S5 C80 H80A 109.5 . . ?
S5 C80 H80B 109.5 . . ?
S5 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
C118 C117 H11P 109.5 . . ?
C118 C117 H11Q 109.5 . . ?
C118 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H84D C84 H84E 109.5 . . ?
H84D C84 H84F 109.5 . . ?
H84E C84 H84F 109.5 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
C82 C84 H84D 109.5 . . ?
C82 C84 H84E 109.5 . . ?
C82 C84 H84F 109.5 . . ?
C108 C109 H109 115.1 . . ?
C108 C109 H10J 113.5 . . ?
C111 C109 C108 129.8(16) . . ?
C111 C109 H109 115.1 . . ?
C110 C109 C108 132.9(14) . . ?
C110 C109 H10J 113.5 . . ?
C57 C54 S9 105.3(9) . . ?
C56 C54 S9 109.4(9) . . ?
C56 C54 C57 107.6(12) . . ?
C56 C54 C55 115.7(14) . . ?
C55 C54 S9 106.4(9) . . ?
C55 C54 C57 111.9(11) . . ?
S9 C53 H53A 109.5 . . ?
S9 C53 H53B 109.5 . . ?
S9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C83 C85 S5 107.7(11) . . ?
C84 C85 S5 106.7(10) . . ?
C84 C85 C83 105.5(12) . . ?
C86 C85 S5 111.0(10) . . ?
C86 C85 C83 112.5(13) . . ?
C86 C85 C84 113.1(14) . . ?
C21 C22 H22A 120.0 . . ?
C21 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C109 C111 H11S 120.0 . . ?
C109 C111 H11T 120.0 . . ?
H11S C111 H11T 120.0 . . ?
O9 S4 C88 111.6(5) . . ?
O9 S4 C82 105.7(9) . . ?
O9 S4 C87 107.7(10) . . ?
C88 S4 C82 109.7(11) . . ?
C88 S4 C87 111.1(9) . . ?
C87 S4 C82 110.8(14) . . ?
C83 C82 C84 95.6(17) . . ?
C83 C82 S4 104.3(15) . . ?
C84 C82 S4 100.9(16) . . ?
C81 C82 C83 124(2) . . ?
C81 C82 C84 117(2) . . ?
C81 C82 S4 112(2) . . ?
S4 C87 H87A 109.5 . . ?
S4 C87 H87B 109.5 . . ?
S4 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C21 C23 H23A 120.0 . . ?
C21 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
C109 C110 H11U 120.0 . . ?
C109 C110 H11V 120.0 . . ?
H11U C110 H11V 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(4)
2 0.44(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2356940'
loop_
_audit_author_name
_audit_author_address
'Weiqing Xie'
;Northwest Agriculture and Forestry University
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 O5'
_chemical_formula_sum            'C14 H16 O5'
_chemical_formula_weight         264.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.1397(7)
_cell_length_b                   14.2090(9)
_cell_length_c                   16.1659(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2558.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6379
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      55.099
_cell_measurement_theta_min      4.760
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1528 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.5507.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25218
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.593
_diffrn_reflns_theta_max         56.976
_diffrn_reflns_theta_min         4.760
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34137
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1724
_reflns_number_total             2608
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+0.8111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C5(H5A,H5B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O3 O 0.84143(13) 0.70558(10) 0.70792(8) 0.0434(4) Uani 1 1 d . . . . .
O2 O 0.69577(13) 0.73481(10) 0.45244(9) 0.0500(4) Uani 1 1 d . . . . .
O4 O 0.89051(16) 0.64303(13) 0.83015(10) 0.0689(5) Uani 1 1 d . . . . .
O1 O 0.53805(15) 0.64041(13) 0.44070(10) 0.0661(5) Uani 1 1 d . . . . .
O5 O 0.4752(2) 0.89900(14) 0.66794(12) 0.0800(6) Uani 1 1 d . . . . .
C10 C 0.6651(2) 0.76921(14) 0.64298(12) 0.0412(5) Uani 1 1 d . . . . .
H10A H 0.705014 0.823937 0.619959 0.049 Uiso 1 1 calc R U . . .
H10B H 0.598476 0.753523 0.606898 0.049 Uiso 1 1 calc R U . . .
C9 C 0.75344(17) 0.68680(13) 0.64406(11) 0.0344(4) Uani 1 1 d . . . . .
C11 C 0.6162(2) 0.79427(16) 0.72794(12) 0.0475(5) Uani 1 1 d . . . . .
H11A H 0.586401 0.737347 0.753916 0.057 Uiso 1 1 calc R U . . .
H11B H 0.681741 0.817769 0.761636 0.057 Uiso 1 1 calc R U . . .
C5 C 0.81239(18) 0.73476(15) 0.49231(12) 0.0424(5) Uani 1 1 d . . . . .
H5A H 0.828216 0.795496 0.517442 0.051 Uiso 1 1 calc R U . . .
H5B H 0.875079 0.721673 0.452281 0.051 Uiso 1 1 calc R U . . .
C8 C 0.69741(18) 0.59555(14) 0.66980(12) 0.0377(5) Uani 1 1 d . . . . .
C13 C 0.8292(2) 0.63884(16) 0.76873(13) 0.0476(5) Uani 1 1 d . . . . .
C7 C 0.63573(19) 0.55163(15) 0.59798(12) 0.0440(5) Uani 1 1 d . . . . .
H7A H 0.552523 0.571382 0.594627 0.053 Uiso 1 1 calc R U . . .
H7B H 0.639174 0.483495 0.600812 0.053 Uiso 1 1 calc R U . . .
C6 C 0.63627(19) 0.65453(15) 0.46894(12) 0.0439(5) Uani 1 1 d . . . . .
C4 C 0.93286(19) 0.61465(16) 0.56956(14) 0.0478(5) Uani 1 1 d . . . . .
H4A H 0.987375 0.661830 0.589449 0.072 Uiso 1 1 calc R U . . .
H4B H 0.960937 0.590894 0.517444 0.072 Uiso 1 1 calc R U . . .
H4C H 0.928508 0.564069 0.608815 0.072 Uiso 1 1 calc R U . . .
C3 C 0.80861(17) 0.65777(13) 0.55840(11) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.70994(18) 0.58984(14) 0.52375(12) 0.0377(5) Uani 1 1 d . . . . .
C12 C 0.5189(2) 0.86524(17) 0.72760(15) 0.0576(6) Uani 1 1 d . . . . .
H12 H 0.489641 0.884898 0.778639 0.069 Uiso 1 1 calc R U . . .
C1 C 0.7564(2) 0.50957(16) 0.46934(14) 0.0549(6) Uani 1 1 d . . . . .
H1A H 0.805819 0.468386 0.501877 0.082 Uiso 1 1 calc R U . . .
H1B H 0.802933 0.535096 0.424662 0.082 Uiso 1 1 calc R U . . .
H1C H 0.689719 0.474870 0.447370 0.082 Uiso 1 1 calc R U . . .
C14 C 0.7391(2) 0.57014(16) 0.74285(13) 0.0503(6) Uani 1 1 d . . . . .
H14 H 0.715184 0.517478 0.772787 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O3 C9 1.448(2) . ?
O3 C13 1.373(2) . ?
O2 C5 1.450(3) . ?
O2 C6 1.346(3) . ?
O4 C13 1.206(3) . ?
O1 C6 1.202(2) . ?
O5 C12 1.182(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.530(3) . ?
C10 C11 1.520(3) . ?
C9 C8 1.498(3) . ?
C9 C3 1.570(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.481(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C3 1.530(3) . ?
C8 C7 1.486(3) . ?
C8 C14 1.319(3) . ?
C13 C14 1.462(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C2 1.555(3) . ?
C6 C2 1.518(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.524(3) . ?
C3 C2 1.566(3) . ?
C2 C1 1.531(3) . ?
C12 H12 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14 0.9300 . ?

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
C13 O3 C9 108.44(15) . . ?
C6 O2 C5 110.65(15) . . ?
H10A C10 H10B 107.7 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C11 C10 C9 113.55(16) . . ?
O3 C9 C10 107.60(15) . . ?
O3 C9 C8 104.09(14) . . ?
O3 C9 C3 114.34(15) . . ?
C10 C9 C3 116.29(15) . . ?
C8 C9 C10 113.43(16) . . ?
C8 C9 C3 100.41(15) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.75(18) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
O2 C5 H5A 110.4 . . ?
O2 C5 H5B 110.4 . . ?
O2 C5 C3 106.62(16) . . ?
H5A C5 H5B 108.6 . . ?
C3 C5 H5A 110.4 . . ?
C3 C5 H5B 110.4 . . ?
C7 C8 C9 109.82(16) . . ?
C14 C8 C9 109.81(18) . . ?
C14 C8 C7 138.3(2) . . ?
O3 C13 C14 108.93(17) . . ?
O4 C13 O3 120.0(2) . . ?
O4 C13 C14 131.1(2) . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
C8 C7 C2 102.15(16) . . ?
H7A C7 H7B 109.2 . . ?
C2 C7 H7A 111.3 . . ?
C2 C7 H7B 111.3 . . ?
O2 C6 C2 111.27(17) . . ?
O1 C6 O2 121.0(2) . . ?
O1 C6 C2 127.8(2) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C5 C3 C9 116.03(16) . . ?
C5 C3 C2 102.13(15) . . ?
C4 C3 C9 110.89(16) . . ?
C4 C3 C5 110.19(16) . . ?
C4 C3 C2 115.58(17) . . ?
C2 C3 C9 101.69(14) . . ?
C7 C2 C3 108.19(15) . . ?
C6 C2 C7 112.00(17) . . ?
C6 C2 C3 102.42(16) . . ?
C6 C2 C1 107.39(17) . . ?
C1 C2 C7 111.29(17) . . ?
C1 C2 C3 115.29(17) . . ?
O5 C12 C11 125.5(2) . . ?
O5 C12 H12 117.2 . . ?
C11 C12 H12 117.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C14 C13 108.37(19) . . ?
C8 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?

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
O3 C9 C8 C7 -161.31(16) . . . . ?
O3 C9 C8 C14 5.5(2) . . . . ?
O3 C9 C3 C5 -101.74(19) . . . . ?
O3 C9 C3 C4 25.0(2) . . . . ?
O3 C9 C3 C2 148.38(15) . . . . ?
O3 C13 C14 C8 -0.9(2) . . . . ?
O2 C5 C3 C9 -84.4(2) . . . . ?
O2 C5 C3 C4 148.58(17) . . . . ?
O2 C5 C3 C2 25.24(19) . . . . ?
O2 C6 C2 C7 131.69(17) . . . . ?
O2 C6 C2 C3 16.0(2) . . . . ?
O2 C6 C2 C1 -105.84(19) . . . . ?
O4 C13 C14 C8 -179.3(3) . . . . ?
O1 C6 C2 C7 -49.2(3) . . . . ?
O1 C6 C2 C3 -164.9(2) . . . . ?
O1 C6 C2 C1 73.2(3) . . . . ?
C10 C9 C8 C7 82.0(2) . . . . ?
C10 C9 C8 C14 -111.1(2) . . . . ?
C10 C9 C3 C5 24.7(2) . . . . ?
C10 C9 C3 C4 151.37(17) . . . . ?
C10 C9 C3 C2 -85.20(19) . . . . ?
C10 C11 C12 O5 3.4(4) . . . . ?
C9 O3 C13 O4 -176.9(2) . . . . ?
C9 O3 C13 C14 4.5(2) . . . . ?
C9 C10 C11 C12 -172.39(19) . . . . ?
C9 C8 C7 C2 28.3(2) . . . . ?
C9 C8 C14 C13 -2.9(2) . . . . ?
C9 C3 C2 C7 -22.4(2) . . . . ?
C9 C3 C2 C6 96.04(16) . . . . ?
C9 C3 C2 C1 -147.70(17) . . . . ?
C11 C10 C9 O3 -49.6(2) . . . . ?
C11 C10 C9 C8 64.9(2) . . . . ?
C11 C10 C9 C3 -179.37(17) . . . . ?
C5 O2 C6 O1 -179.16(19) . . . . ?
C5 O2 C6 C2 0.0(2) . . . . ?
C5 C3 C2 C7 -142.58(17) . . . . ?
C5 C3 C2 C6 -24.16(19) . . . . ?
C5 C3 C2 C1 92.1(2) . . . . ?
C8 C9 C3 C5 147.48(17) . . . . ?
C8 C9 C3 C4 -85.82(18) . . . . ?
C8 C9 C3 C2 37.61(17) . . . . ?
C8 C7 C2 C6 -114.29(19) . . . . ?
C8 C7 C2 C3 -2.2(2) . . . . ?
C8 C7 C2 C1 125.49(19) . . . . ?
C13 O3 C9 C10 114.69(17) . . . . ?
C13 O3 C9 C8 -6.0(2) . . . . ?
C13 O3 C9 C3 -114.50(18) . . . . ?
C7 C8 C14 C13 158.3(2) . . . . ?
C6 O2 C5 C3 -16.7(2) . . . . ?
C4 C3 C2 C7 97.80(19) . . . . ?
C4 C3 C2 C6 -143.78(17) . . . . ?
C4 C3 C2 C1 -27.5(2) . . . . ?
C3 C9 C8 C7 -42.75(19) . . . . ?
C3 C9 C8 C14 124.08(18) . . . . ?
C14 C8 C7 C2 -132.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2356951'
loop_
_audit_author_name
_audit_author_address
'Weiqing Xie'
;Northwest Agriculture and Forestry University
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 O5'
_chemical_formula_sum            'C14 H18 O5'
_chemical_formula_weight         266.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6821(8)
_cell_length_b                   16.1543(12)
_cell_length_c                   26.457(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.330(3)
_cell_angle_gamma                90
_cell_volume                     4962.3(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      57.041
_cell_measurement_theta_min      3.771
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.039
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1712 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8316.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56492
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.299
_diffrn_reflns_theta_min         2.793
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7899
_reflns_number_total             10166
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.049
_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)+(0.0460P)²+1.2429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C016(H016), C01L(H01M), C01Z(H1), C021(H021)
2.b Secondary CH2 refined with riding coordinates:
 C00R(H00C,H00D), C00V(H00A,H00B), C015(H2,H), C017(H3,HA), C01B(H8,HB),
 C01D(H4,HC), C01F(H01D,H01E), C01H(H01I,H01J), C01I(H01K,H01L), C01J(H5,HD),
 C01O(H01N,H01O), C01Q(H01V,H01W), C01S(H01X,H01Y), C01T(H10,HI), C01U(H7,HJ),
 C01W(H01Z,HK), C01Y(H01,HN), C020(H02A,H02B), C023(H02C,H02D), C024(H02E,H02F)
2.c Idealised Me refined as rotating group:
 C00Z(H00F,H00G,H00H), C014(H01A,H01B,H01C), C018(H01P,H01Q,H01R), C01G(H01F,
 H01G,H01H), C01K(H6,HE,HF), C01M(H9,HG,HH), C01P(H01S,H01T,H01U), C01X(H11,HL,
 HM)
2.d Idealised tetrahedral OH refined as rotating group:
 O006(H006), O00B(H00E), O00I(H00I), O00J(H00J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.34475(8) -0.03542(6) 0.39088(4) 0.0234(2) Uani 1 1 d . . . . .
O002 O 0.50687(8) 0.22200(6) 0.68171(3) 0.0244(2) Uani 1 1 d . . . . .
O003 O -0.15354(8) 0.30724(6) 0.40193(4) 0.0229(2) Uani 1 1 d . . . . .
O004 O 0.00517(8) 0.24942(6) 0.44009(4) 0.0282(2) Uani 1 1 d . . . . .
O005 O 0.99942(8) 0.50358(6) 0.66759(4) 0.0275(2) Uani 1 1 d . . . . .
O006 O 0.10524(9) 0.10015(7) 0.47820(4) 0.0326(2) Uani 1 1 d . . . . .
H006 H 0.075841 0.145903 0.468942 0.049 Uiso 1 1 calc R U . . .
O007 O -0.49421(8) 0.31139(6) 0.30699(4) 0.0298(2) Uani 1 1 d . . . . .
O008 O 0.00455(8) -0.04207(6) 0.29512(4) 0.0303(2) Uani 1 1 d . . . . .
O009 O 0.49795(8) 0.01808(7) 0.43652(4) 0.0309(2) Uani 1 1 d . . . . .
O00A O 0.68927(8) 0.21284(7) 0.66633(4) 0.0340(3) Uani 1 1 d . . . . .
O00B O -0.39012(9) 0.16148(7) 0.48714(4) 0.0330(2) Uani 1 1 d . . . . .
H00E H -0.421189 0.116910 0.476600 0.050 Uiso 1 1 calc R U . . .
O00C O 1.18196(9) 0.51320(7) 0.65267(4) 0.0378(3) Uani 1 1 d . . . . .
O00D O 0.12292(8) 0.21610(7) 0.65563(4) 0.0328(2) Uani 1 1 d . . . . .
O00E O -0.57833(8) 0.19395(7) 0.32567(4) 0.0374(3) Uani 1 1 d . . . . .
O00F O -0.08406(8) 0.07265(7) 0.31562(5) 0.0382(3) Uani 1 1 d . . . . .
O00G O 0.61727(9) 0.52179(7) 0.64412(4) 0.0364(3) Uani 1 1 d . . . . .
O00H O 0.08526(9) 0.23301(7) 0.57201(4) 0.0408(3) Uani 1 1 d . . . . .
O00I O 0.91518(11) 0.35520(8) 0.53066(4) 0.0435(3) Uani 1 1 d . . . . .
H00I H 0.966304 0.321457 0.542095 0.065 Uiso 1 1 calc R U . . .
O00J O 0.41457(12) 0.37115(7) 0.54349(4) 0.0463(3) Uani 1 1 d . . . . .
H00J H 0.455405 0.412656 0.552148 0.069 Uiso 1 1 calc R U . . .
O00K O 0.57508(10) 0.50145(8) 0.56112(5) 0.0485(3) Uani 1 1 d . . . . .
C00L C 0.19924(11) 0.06822(8) 0.40092(5) 0.0196(3) Uani 1 1 d . . . . .
C00M C -0.29564(11) 0.20081(8) 0.41115(5) 0.0207(3) Uani 1 1 d . . . . .
C00N C -0.09808(11) 0.24640(9) 0.42895(5) 0.0216(3) Uani 1 1 d . . . . .
C00O C 0.22321(10) -0.01644(8) 0.37557(5) 0.0200(3) Uani 1 1 d . . . . .
C00P C 0.40923(11) 0.24844(8) 0.59798(5) 0.0209(3) Uani 1 1 d . . . . .
C00Q C 0.25180(11) 0.14995(8) 0.60586(5) 0.0210(3) Uani 1 1 d . . . . .
C00R C 0.33477(11) 0.18143(9) 0.56925(5) 0.0229(3) Uani 1 1 d . . . . .
H00C H 0.291409 0.204962 0.538297 0.027 Uiso 1 1 calc R U . . .
H00D H 0.383678 0.135655 0.559048 0.027 Uiso 1 1 calc R U . . .
C00S C -0.36903(11) 0.19672(8) 0.32086(5) 0.0198(3) Uani 1 1 d . . . . .
C00T C 0.20143(11) -0.00434(8) 0.31655(5) 0.0207(3) Uani 1 1 d . . . . .
C00U C 0.31349(11) 0.16053(8) 0.66045(5) 0.0205(3) Uani 1 1 d . . . . .
C00V C 0.15937(11) 0.12780(8) 0.35770(5) 0.0214(3) Uani 1 1 d . . . . .
H00A H 0.092824 0.160806 0.366340 0.026 Uiso 1 1 calc R U . . .
H00B H 0.222386 0.166123 0.351403 0.026 Uiso 1 1 calc R U . . .
C00W C -0.49123(11) 0.23055(9) 0.31903(5) 0.0251(3) Uani 1 1 d . . . . .
C00X C 0.81027(11) 0.57153(8) 0.64613(5) 0.0215(3) Uani 1 1 d . . . . .
C00Y C 0.39667(11) 0.02327(9) 0.42117(5) 0.0224(3) Uani 1 1 d . . . . .
C00Z C -0.36281(12) 0.14896(9) 0.27123(5) 0.0258(3) Uani 1 1 d . . . . .
H00F H -0.419268 0.103872 0.268884 0.039 Uiso 1 1 calc R U . . .
H00G H -0.285320 0.125941 0.270750 0.039 Uiso 1 1 calc R U . . .
H00H H -0.379858 0.186517 0.242284 0.039 Uiso 1 1 calc R U . . .
C010 C 0.58976(11) 0.22310(9) 0.64982(5) 0.0242(3) Uani 1 1 d . . . . .
C011 C 0.12509(11) 0.07454(8) 0.31080(5) 0.0201(3) Uani 1 1 d . . . . .
C012 C -0.27459(10) 0.28702(8) 0.38700(5) 0.0203(3) Uani 1 1 d . . . . .
C013 C -0.29598(11) 0.27701(8) 0.32780(5) 0.0209(3) Uani 1 1 d . . . . .
C014 C 0.31351(12) 0.00222(9) 0.29203(6) 0.0270(3) Uani 1 1 d . . . . .
H01A H 0.359541 0.048305 0.307393 0.041 Uiso 1 1 calc R U . . .
H01B H 0.295831 0.012004 0.255446 0.041 Uiso 1 1 calc R U . . .
H01C H 0.357071 -0.049450 0.297525 0.041 Uiso 1 1 calc R U . . .
C015 C -0.33238(11) 0.14230(8) 0.36700(5) 0.0218(3) Uani 1 1 d . . . . .
H2 H -0.267494 0.106033 0.360222 0.026 Uiso 1 1 calc R U . . .
H H -0.397333 0.107097 0.375048 0.026 Uiso 1 1 calc R U . . .
C016 C -0.39058(11) 0.21797(9) 0.44618(5) 0.0242(3) Uani 1 1 d . . . . .
H016 H -0.467414 0.215665 0.425425 0.029 Uiso 1 1 calc R U . . .
C017 C -0.18014(11) 0.18003(9) 0.44156(5) 0.0252(3) Uani 1 1 d . . . . .
H3 H -0.187630 0.179729 0.478469 0.030 Uiso 1 1 calc R U . . .
HA H -0.152746 0.124946 0.431738 0.030 Uiso 1 1 calc R U . . .
C018 C 0.38098(12) 0.08465(9) 0.68095(5) 0.0270(3) Uani 1 1 d . . . . .
H01P H 0.328236 0.037780 0.682516 0.041 Uiso 1 1 calc R U . . .
H01Q H 0.418731 0.096525 0.715119 0.041 Uiso 1 1 calc R U . . .
H01R H 0.439369 0.070882 0.658402 0.041 Uiso 1 1 calc R U . . .
C019 C 0.74624(11) 0.58226(9) 0.59194(5) 0.0234(3) Uani 1 1 d . . . . .
C01A C 0.88485(11) 0.49258(8) 0.64062(5) 0.0224(3) Uani 1 1 d . . . . .
C01B C 0.82539(12) 0.54800(9) 0.55448(5) 0.0263(3) Uani 1 1 d . . . . .
H8 H 0.873362 0.592848 0.542427 0.032 Uiso 1 1 calc R U . . .
HB H 0.779246 0.523112 0.524677 0.032 Uiso 1 1 calc R U . . .
C01C C 0.39280(11) 0.23719(8) 0.65538(5) 0.0203(3) Uani 1 1 d . . . . .
C01D C -0.34690(12) 0.34932(9) 0.41376(6) 0.0270(3) Uani 1 1 d . . . . .
H4 H -0.304716 0.402052 0.420369 0.032 Uiso 1 1 calc R U . . .
HC H -0.420895 0.360787 0.392928 0.032 Uiso 1 1 calc R U . . .
C01E C 0.00447(12) 0.03809(9) 0.30845(5) 0.0254(3) Uani 1 1 d . . . . .
C01F C 0.15255(12) -0.08158(9) 0.40099(6) 0.0266(3) Uani 1 1 d . . . . .
H01D H 0.079243 -0.093508 0.379756 0.032 Uiso 1 1 calc R U . . .
H01E H 0.196492 -0.133743 0.406886 0.032 Uiso 1 1 calc R U . . .
C01G C 0.12939(13) 0.12443(9) 0.26194(5) 0.0286(3) Uani 1 1 d . . . . .
H01F H 0.205801 0.149452 0.261888 0.043 Uiso 1 1 calc R U . . .
H01G H 0.070883 0.168123 0.260120 0.043 Uiso 1 1 calc R U . . .
H01H H 0.114247 0.087697 0.232478 0.043 Uiso 1 1 calc R U . . .
C01H C 0.12154(12) -0.06908(9) 0.28936(6) 0.0272(3) Uani 1 1 d . . . . .
H01I H 0.133383 -0.072290 0.252931 0.033 Uiso 1 1 calc R U . . .
H01J H 0.136501 -0.124309 0.304920 0.033 Uiso 1 1 calc R U . . .
C01I C 0.31380(11) 0.09034(9) 0.43149(6) 0.0262(3) Uani 1 1 d . . . . .
H01K H 0.341571 0.144716 0.420635 0.031 Uiso 1 1 calc R U . . .
H01L H 0.304940 0.092970 0.468246 0.031 Uiso 1 1 calc R U . . .
C01J C -0.37827(11) 0.34134(9) 0.30161(6) 0.0269(3) Uani 1 1 d . . . . .
H5 H -0.365395 0.396115 0.318034 0.032 Uiso 1 1 calc R U . . .
HD H -0.366642 0.346512 0.265237 0.032 Uiso 1 1 calc R U . . .
C01K C -0.18378(11) 0.27340(9) 0.30321(5) 0.0267(3) Uani 1 1 d . . . . .
H6 H -0.136606 0.227290 0.317778 0.040 Uiso 1 1 calc R U . . .
HE H -0.141528 0.325435 0.309601 0.040 Uiso 1 1 calc R U . . .
HF H -0.201224 0.265166 0.266467 0.040 Uiso 1 1 calc R U . . .
C01L C 0.10510(11) 0.04756(9) 0.43569(5) 0.0237(3) Uani 1 1 d . . . . .
H01M H 0.027932 0.050349 0.415241 0.028 Uiso 1 1 calc R U . . .
C01M C 0.88234(12) 0.64546(9) 0.66577(6) 0.0277(3) Uani 1 1 d . . . . .
H9 H 0.939930 0.657448 0.642505 0.042 Uiso 1 1 calc R U . . .
HG H 0.921284 0.632876 0.699621 0.042 Uiso 1 1 calc R U . . .
HH H 0.832292 0.693745 0.667862 0.042 Uiso 1 1 calc R U . . .
C01N C 0.90194(11) 0.48198(9) 0.58318(5) 0.0240(3) Uani 1 1 d . . . . .
C01O C 0.13035(12) -0.04165(9) 0.45128(5) 0.0276(3) Uani 1 1 d . . . . .
H01N H 0.063705 -0.067462 0.465257 0.033 Uiso 1 1 calc R U . . .
H01O H 0.198884 -0.045579 0.476751 0.033 Uiso 1 1 calc R U . . .
C01P C 0.20712(12) 0.06218(9) 0.59300(6) 0.0270(3) Uani 1 1 d . . . . .
H01S H 0.159464 0.062792 0.560107 0.041 Uiso 1 1 calc R U . . .
H01T H 0.160876 0.043060 0.619449 0.041 Uiso 1 1 calc R U . . .
H01U H 0.272515 0.024696 0.591228 0.041 Uiso 1 1 calc R U . . .
C01Q C 0.53922(12) 0.23883(10) 0.59645(5) 0.0282(3) Uani 1 1 d . . . . .
H01V H 0.555510 0.191914 0.574251 0.034 Uiso 1 1 calc R U . . .
H01W H 0.572077 0.289864 0.583171 0.034 Uiso 1 1 calc R U . . .
C01R C 1.08272(12) 0.50467(9) 0.63589(6) 0.0274(3) Uani 1 1 d . . . . .
C01S C 0.35408(12) 0.32191(9) 0.67373(6) 0.0280(3) Uani 1 1 d . . . . .
H01X H 0.269121 0.324850 0.672179 0.034 Uiso 1 1 calc R U . . .
H01Y H 0.388002 0.333015 0.709034 0.034 Uiso 1 1 calc R U . . .
C01T C 1.03151(12) 0.49439(10) 0.58184(6) 0.0299(3) Uani 1 1 d . . . . .
H10 H 1.065530 0.445787 0.566268 0.036 Uiso 1 1 calc R U . . .
HI H 1.046176 0.544185 0.561709 0.036 Uiso 1 1 calc R U . . .
C01U C -0.36703(13) 0.30655(9) 0.46365(6) 0.0289(3) Uani 1 1 d . . . . .
H7 H -0.298063 0.310036 0.488911 0.035 Uiso 1 1 calc R U . . .
HJ H -0.433867 0.330614 0.478401 0.035 Uiso 1 1 calc R U . . .
C01V C 0.14600(12) 0.20422(9) 0.60731(6) 0.0274(3) Uani 1 1 d . . . . .
C01W C 0.21161(12) 0.17706(9) 0.69066(6) 0.0273(3) Uani 1 1 d . . . . .
H01Z H 0.182757 0.124550 0.703815 0.033 Uiso 1 1 calc R U . . .
HK H 0.234942 0.214110 0.719784 0.033 Uiso 1 1 calc R U . . .
C01X C 0.70407(13) 0.67024(9) 0.57822(6) 0.0304(3) Uani 1 1 d . . . . .
H11 H 0.770485 0.707128 0.577537 0.046 Uiso 1 1 calc R U . . .
HL H 0.655622 0.689979 0.603697 0.046 Uiso 1 1 calc R U . . .
HM H 0.659178 0.669810 0.544668 0.046 Uiso 1 1 calc R U . . .
C01Y C 0.39918(13) 0.38294(9) 0.63671(6) 0.0317(3) Uani 1 1 d . . . . .
H01 H 0.359497 0.437033 0.637186 0.038 Uiso 1 1 calc R U . . .
HN H 0.483284 0.391393 0.644149 0.038 Uiso 1 1 calc R U . . .
C01Z C 0.36923(13) 0.33829(9) 0.58644(6) 0.0286(3) Uani 1 1 d . . . . .
H1 H 0.283416 0.337687 0.579072 0.034 Uiso 1 1 calc R U . . .
C020 C 0.71007(12) 0.55804(10) 0.67793(6) 0.0290(3) Uani 1 1 d . . . . .
H02A H 0.733325 0.520320 0.706734 0.035 Uiso 1 1 calc R U . . .
H02B H 0.685376 0.611360 0.691654 0.035 Uiso 1 1 calc R U . . .
C021 C 0.86409(13) 0.39122(9) 0.57162(6) 0.0311(3) Uani 1 1 d . . . . .
H021 H 0.778853 0.391488 0.562065 0.037 Uiso 1 1 calc R U . . .
C022 C 0.63866(12) 0.53048(10) 0.59534(6) 0.0311(3) Uani 1 1 d . . . . .
C023 C 0.84071(14) 0.40926(9) 0.65833(6) 0.0334(3) Uani 1 1 d . . . . .
H02C H 0.870902 0.397833 0.694091 0.040 Uiso 1 1 calc R U . . .
H02D H 0.755486 0.408135 0.655174 0.040 Uiso 1 1 calc R U . . .
C024 C 0.88711(14) 0.34718(10) 0.62245(6) 0.0373(4) Uani 1 1 d . . . . .
H02E H 0.970432 0.337103 0.631533 0.045 Uiso 1 1 calc R U . . .
H02F H 0.845232 0.293887 0.622327 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O001 C00O 1.4653(15) . ?
O001 C00Y 1.3422(16) . ?
O002 C010 1.3527(16) . ?
O002 C01C 1.4549(15) . ?
O003 C00N 1.3397(16) . ?
O003 C012 1.4626(15) . ?
O004 C00N 1.2106(16) . ?
O005 C01A 1.4566(16) . ?
O005 C01R 1.3531(17) . ?
O006 H006 0.8400 . ?
O006 C01L 1.4093(17) . ?
O007 C00W 1.3437(18) . ?
O007 C01J 1.4599(17) . ?
O008 C01E 1.3422(18) . ?
O008 C01H 1.4586(17) . ?
O009 C00Y 1.2108(16) . ?
O00A C010 1.2073(16) . ?
O00B H00E 0.8400 . ?
O00B C016 1.4162(17) . ?
O00C C01R 1.2028(17) . ?
O00D C01V 1.3491(18) . ?
O00D C01W 1.4554(17) . ?
O00E C00W 1.2062(17) . ?
O00F C01E 1.2084(17) . ?
O00G C020 1.4506(18) . ?
O00G C022 1.349(2) . ?
O00H C01V 1.2026(18) . ?
O00I H00I 0.8400 . ?
O00I C021 1.4183(18) . ?
O00J H00J 0.8400 . ?
O00J C01Z 1.4094(18) . ?
O00K C022 1.2012(19) . ?
C00L C00O 1.5621(18) . ?
C00L C00V 1.5274(18) . ?
C00L C01I 1.5278(18) . ?
C00L C01L 1.5461(18) . ?
C00M C012 1.5629(18) . ?
C00M C015 1.5268(19) . ?
C00M C016 1.5469(18) . ?
C00M C017 1.5301(18) . ?
C00N C017 1.5000(19) . ?
C00O C00T 1.5663(19) . ?
C00O C01F 1.5375(18) . ?
C00P C00R 1.5363(18) . ?
C00P C01C 1.5621(18) . ?
C00P C01Q 1.5315(18) . ?
C00P C01Z 1.545(2) . ?
C00Q C00R 1.5309(19) . ?
C00Q C00U 1.5508(18) . ?
C00Q C01P 1.5360(19) . ?
C00Q C01V 1.5193(19) . ?
C00R H00C 0.9900 . ?
C00R H00D 0.9900 . ?
C00S C00W 1.5244(18) . ?
C00S C00Z 1.5317(19) . ?
C00S C013 1.5524(18) . ?
C00S C015 1.5267(18) . ?
C00T C011 1.5531(18) . ?
C00T C014 1.5276(18) . ?
C00T C01H 1.5278(18) . ?
C00U C018 1.5245(19) . ?
C00U C01C 1.5612(18) . ?
C00U C01W 1.5284(18) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C011 1.5266(18) . ?
C00X C019 1.5520(19) . ?
C00X C01A 1.5604(18) . ?
C00X C01M 1.5196(19) . ?
C00X C020 1.5305(19) . ?
C00Y C01I 1.4980(19) . ?
C00Z H00F 0.9800 . ?
C00Z H00G 0.9800 . ?
C00Z H00H 0.9800 . ?
C010 C01Q 1.491(2) . ?
C011 C01E 1.5221(18) . ?
C011 C01G 1.5290(19) . ?
C012 C013 1.5670(19) . ?
C012 C01D 1.5361(19) . ?
C013 C01J 1.5288(18) . ?
C013 C01K 1.5272(18) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 H2 0.9900 . ?
C015 H 0.9900 . ?
C016 H016 1.0000 . ?
C016 C01U 1.519(2) . ?
C017 H3 0.9900 . ?
C017 HA 0.9900 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C018 H01R 0.9800 . ?
C019 C01B 1.5314(19) . ?
C019 C01X 1.5347(19) . ?
C019 C022 1.5206(19) . ?
C01A C01N 1.5639(19) . ?
C01A C023 1.533(2) . ?
C01B H8 0.9900 . ?
C01B HB 0.9900 . ?
C01B C01N 1.5375(19) . ?
C01C C01S 1.5367(19) . ?
C01D H4 0.9900 . ?
C01D HC 0.9900 . ?
C01D C01U 1.531(2) . ?
C01F H01D 0.9900 . ?
C01F H01E 0.9900 . ?
C01F C01O 1.526(2) . ?
C01G H01F 0.9800 . ?
C01G H01G 0.9800 . ?
C01G H01H 0.9800 . ?
C01H H01I 0.9900 . ?
C01H H01J 0.9900 . ?
C01I H01K 0.9900 . ?
C01I H01L 0.9900 . ?
C01J H5 0.9900 . ?
C01J HD 0.9900 . ?
C01K H6 0.9800 . ?
C01K HE 0.9800 . ?
C01K HF 0.9800 . ?
C01L H01M 1.0000 . ?
C01L C01O 1.519(2) . ?
C01M H9 0.9800 . ?
C01M HG 0.9800 . ?
C01M HH 0.9800 . ?
C01N C01T 1.5312(19) . ?
C01N C021 1.552(2) . ?
C01O H01N 0.9900 . ?
C01O H01O 0.9900 . ?
C01P H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01P H01U 0.9800 . ?
C01Q H01V 0.9900 . ?
C01Q H01W 0.9900 . ?
C01R C01T 1.497(2) . ?
C01S H01X 0.9900 . ?
C01S H01Y 0.9900 . ?
C01S C01Y 1.524(2) . ?
C01T H10 0.9900 . ?
C01T HI 0.9900 . ?
C01U H7 0.9900 . ?
C01U HJ 0.9900 . ?
C01W H01Z 0.9900 . ?
C01W HK 0.9900 . ?
C01X H11 0.9800 . ?
C01X HL 0.9800 . ?
C01X HM 0.9800 . ?
C01Y H01 0.9900 . ?
C01Y HN 0.9900 . ?
C01Y C01Z 1.519(2) . ?
C01Z H1 1.0000 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C021 H021 1.0000 . ?
C021 C024 1.519(2) . ?
C023 H02C 0.9900 . ?
C023 H02D 0.9900 . ?
C023 C024 1.521(2) . ?
C024 H02E 0.9900 . ?
C024 H02F 0.9900 . ?

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
C00Y O001 C00O 112.19(10) . . ?
C010 O002 C01C 112.34(10) . . ?
C00N O003 C012 112.13(10) . . ?
C01R O005 C01A 112.49(11) . . ?
C01L O006 H006 109.5 . . ?
C00W O007 C01J 110.19(10) . . ?
C01E O008 C01H 110.11(10) . . ?
C016 O00B H00E 109.5 . . ?
C01V O00D C01W 109.82(10) . . ?
C022 O00G C020 110.08(11) . . ?
C021 O00I H00I 109.5 . . ?
C01Z O00J H00J 109.5 . . ?
C00V C00L C00O 106.53(10) . . ?
C00V C00L C01I 115.22(11) . . ?
C00V C00L C01L 113.78(11) . . ?
C01I C00L C00O 104.12(10) . . ?
C01I C00L C01L 111.99(11) . . ?
C01L C00L C00O 103.85(10) . . ?
C015 C00M C012 106.41(10) . . ?
C015 C00M C016 114.18(11) . . ?
C015 C00M C017 115.07(11) . . ?
C016 C00M C012 103.93(11) . . ?
C017 C00M C012 103.95(10) . . ?
C017 C00M C016 111.91(11) . . ?
O003 C00N C017 111.08(11) . . ?
O004 C00N O003 120.70(12) . . ?
O004 C00N C017 128.22(13) . . ?
O001 C00O C00L 106.17(10) . . ?
O001 C00O C00T 110.35(10) . . ?
O001 C00O C01F 106.64(10) . . ?
C00L C00O C00T 107.56(10) . . ?
C01F C00O C00L 106.33(10) . . ?
C01F C00O C00T 119.05(11) . . ?
C00R C00P C01C 105.99(10) . . ?
C00R C00P C01Z 114.94(11) . . ?
C01Q C00P C00R 115.11(12) . . ?
C01Q C00P C01C 104.03(10) . . ?
C01Q C00P C01Z 111.66(11) . . ?
C01Z C00P C01C 103.57(11) . . ?
C00R C00Q C00U 106.92(10) . . ?
C00R C00Q C01P 112.95(11) . . ?
C01P C00Q C00U 114.82(11) . . ?
C01V C00Q C00R 113.45(11) . . ?
C01V C00Q C00U 102.04(11) . . ?
C01V C00Q C01P 106.31(11) . . ?
C00P C00R H00C 110.4 . . ?
C00P C00R H00D 110.4 . . ?
C00Q C00R C00P 106.52(11) . . ?
C00Q C00R H00C 110.4 . . ?
C00Q C00R H00D 110.4 . . ?
H00C C00R H00D 108.6 . . ?
C00W C00S C00Z 106.62(11) . . ?
C00W C00S C013 101.82(10) . . ?
C00W C00S C015 114.27(11) . . ?
C00Z C00S C013 116.40(11) . . ?
C015 C00S C00Z 111.10(11) . . ?
C015 C00S C013 106.54(10) . . ?
C011 C00T C00O 103.20(10) . . ?
C014 C00T C00O 112.29(11) . . ?
C014 C00T C011 114.29(11) . . ?
C014 C00T C01H 110.81(11) . . ?
C01H C00T C00O 114.05(11) . . ?
C01H C00T C011 101.61(10) . . ?
C00Q C00U C01C 103.10(10) . . ?
C018 C00U C00Q 114.31(11) . . ?
C018 C00U C01C 112.32(11) . . ?
C018 C00U C01W 110.88(11) . . ?
C01W C00U C00Q 101.39(10) . . ?
C01W C00U C01C 114.21(11) . . ?
C00L C00V H00A 110.4 . . ?
C00L C00V H00B 110.4 . . ?
H00A C00V H00B 108.6 . . ?
C011 C00V C00L 106.52(11) . . ?
C011 C00V H00A 110.4 . . ?
C011 C00V H00B 110.4 . . ?
O007 C00W C00S 110.83(11) . . ?
O00E C00W O007 120.71(13) . . ?
O00E C00W C00S 128.43(14) . . ?
C019 C00X C01A 102.84(11) . . ?
C01M C00X C019 114.87(12) . . ?
C01M C00X C01A 112.35(11) . . ?
C01M C00X C020 110.63(12) . . ?
C020 C00X C019 101.76(11) . . ?
C020 C00X C01A 113.82(11) . . ?
O001 C00Y C01I 111.17(11) . . ?
O009 C00Y O001 120.80(12) . . ?
O009 C00Y C01I 128.04(13) . . ?
C00S C00Z H00F 109.5 . . ?
C00S C00Z H00G 109.5 . . ?
C00S C00Z H00H 109.5 . . ?
H00F C00Z H00G 109.5 . . ?
H00F C00Z H00H 109.5 . . ?
H00G C00Z H00H 109.5 . . ?
O002 C010 C01Q 110.91(11) . . ?
O00A C010 O002 119.97(13) . . ?
O00A C010 C01Q 129.12(13) . . ?
C00V C011 C00T 106.65(10) . . ?
C00V C011 C01G 111.10(11) . . ?
C01E C011 C00T 101.87(10) . . ?
C01E C011 C00V 114.20(11) . . ?
C01E C011 C01G 106.61(11) . . ?
C01G C011 C00T 116.31(11) . . ?
O003 C012 C00M 106.23(10) . . ?
O003 C012 C013 109.63(10) . . ?
O003 C012 C01D 107.08(11) . . ?
C00M C012 C013 107.56(11) . . ?
C01D C012 C00M 106.02(11) . . ?
C01D C012 C013 119.55(11) . . ?
C00S C013 C012 103.26(10) . . ?
C01J C013 C00S 101.79(10) . . ?
C01J C013 C012 113.95(11) . . ?
C01K C013 C00S 113.84(11) . . ?
C01K C013 C012 112.33(10) . . ?
C01K C013 C01J 111.05(11) . . ?
C00T C014 H01A 109.5 . . ?
C00T C014 H01B 109.5 . . ?
C00T C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00M C015 H2 110.4 . . ?
C00M C015 H 110.4 . . ?
C00S C015 C00M 106.59(11) . . ?
C00S C015 H2 110.4 . . ?
C00S C015 H 110.4 . . ?
H2 C015 H 108.6 . . ?
O00B C016 C00M 113.61(11) . . ?
O00B C016 H016 108.9 . . ?
O00B C016 C01U 112.88(11) . . ?
C00M C016 H016 108.9 . . ?
C01U C016 C00M 103.49(11) . . ?
C01U C016 H016 108.9 . . ?
C00M C017 H3 110.6 . . ?
C00M C017 HA 110.6 . . ?
C00N C017 C00M 105.92(11) . . ?
C00N C017 H3 110.6 . . ?
C00N C017 HA 110.6 . . ?
H3 C017 HA 108.7 . . ?
C00U C018 H01P 109.5 . . ?
C00U C018 H01Q 109.5 . . ?
C00U C018 H01R 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
H01P C018 H01R 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
C01B C019 C00X 107.07(11) . . ?
C01B C019 C01X 112.50(12) . . ?
C01X C019 C00X 115.55(12) . . ?
C022 C019 C00X 101.60(11) . . ?
C022 C019 C01B 113.67(12) . . ?
C022 C019 C01X 106.12(11) . . ?
O005 C01A C00X 110.30(11) . . ?
O005 C01A C01N 106.30(10) . . ?
O005 C01A C023 106.21(11) . . ?
C00X C01A C01N 108.23(11) . . ?
C023 C01A C00X 118.61(11) . . ?
C023 C01A C01N 106.51(11) . . ?
C019 C01B H8 110.3 . . ?
C019 C01B HB 110.3 . . ?
C019 C01B C01N 106.91(11) . . ?
H8 C01B HB 108.6 . . ?
C01N C01B H8 110.3 . . ?
C01N C01B HB 110.3 . . ?
O002 C01C C00P 106.31(10) . . ?
O002 C01C C00U 110.24(11) . . ?
O002 C01C C01S 106.56(10) . . ?
C00U C01C C00P 108.27(10) . . ?
C01S C01C C00P 105.99(11) . . ?
C01S C01C C00U 118.76(11) . . ?
C012 C01D H4 110.9 . . ?
C012 C01D HC 110.9 . . ?
H4 C01D HC 108.9 . . ?
C01U C01D C012 104.26(11) . . ?
C01U C01D H4 110.9 . . ?
C01U C01D HC 110.9 . . ?
O008 C01E C011 110.89(11) . . ?
O00F C01E O008 120.82(13) . . ?
O00F C01E C011 128.27(14) . . ?
C00O C01F H01D 110.9 . . ?
C00O C01F H01E 110.9 . . ?
H01D C01F H01E 109.0 . . ?
C01O C01F C00O 104.07(11) . . ?
C01O C01F H01D 110.9 . . ?
C01O C01F H01E 110.9 . . ?
C011 C01G H01F 109.5 . . ?
C011 C01G H01G 109.5 . . ?
C011 C01G H01H 109.5 . . ?
H01F C01G H01G 109.5 . . ?
H01F C01G H01H 109.5 . . ?
H01G C01G H01H 109.5 . . ?
O008 C01H C00T 106.07(11) . . ?
O008 C01H H01I 110.5 . . ?
O008 C01H H01J 110.5 . . ?
C00T C01H H01I 110.5 . . ?
C00T C01H H01J 110.5 . . ?
H01I C01H H01J 108.7 . . ?
C00L C01I H01K 110.5 . . ?
C00L C01I H01L 110.5 . . ?
C00Y C01I C00L 106.28(11) . . ?
C00Y C01I H01K 110.5 . . ?
C00Y C01I H01L 110.5 . . ?
H01K C01I H01L 108.7 . . ?
O007 C01J C013 105.92(11) . . ?
O007 C01J H5 110.6 . . ?
O007 C01J HD 110.6 . . ?
C013 C01J H5 110.6 . . ?
C013 C01J HD 110.6 . . ?
H5 C01J HD 108.7 . . ?
C013 C01K H6 109.5 . . ?
C013 C01K HE 109.5 . . ?
C013 C01K HF 109.5 . . ?
H6 C01K HE 109.5 . . ?
H6 C01K HF 109.5 . . ?
HE C01K HF 109.5 . . ?
O006 C01L C00L 113.97(12) . . ?
O006 C01L H01M 109.0 . . ?
O006 C01L C01O 111.86(11) . . ?
C00L C01L H01M 109.0 . . ?
C01O C01L C00L 103.70(11) . . ?
C01O C01L H01M 109.0 . . ?
C00X C01M H9 109.5 . . ?
C00X C01M HG 109.5 . . ?
C00X C01M HH 109.5 . . ?
H9 C01M HG 109.5 . . ?
H9 C01M HH 109.5 . . ?
HG C01M HH 109.5 . . ?
C01B C01N C01A 105.92(11) . . ?
C01B C01N C021 114.86(12) . . ?
C01T C01N C01A 103.92(11) . . ?
C01T C01N C01B 114.86(12) . . ?
C01T C01N C021 112.34(12) . . ?
C021 C01N C01A 103.35(11) . . ?
C01F C01O H01N 111.3 . . ?
C01F C01O H01O 111.3 . . ?
C01L C01O C01F 102.17(11) . . ?
C01L C01O H01N 111.3 . . ?
C01L C01O H01O 111.3 . . ?
H01N C01O H01O 109.2 . . ?
C00Q C01P H01S 109.5 . . ?
C00Q C01P H01T 109.5 . . ?
C00Q C01P H01U 109.5 . . ?
H01S C01P H01T 109.5 . . ?
H01S C01P H01U 109.5 . . ?
H01T C01P H01U 109.5 . . ?
C00P C01Q H01V 110.4 . . ?
C00P C01Q H01W 110.4 . . ?
C010 C01Q C00P 106.41(11) . . ?
C010 C01Q H01V 110.4 . . ?
C010 C01Q H01W 110.4 . . ?
H01V C01Q H01W 108.6 . . ?
O005 C01R C01T 110.59(12) . . ?
O00C C01R O005 120.16(14) . . ?
O00C C01R C01T 129.25(14) . . ?
C01C C01S H01X 111.0 . . ?
C01C C01S H01Y 111.0 . . ?
H01X C01S H01Y 109.0 . . ?
C01Y C01S C01C 103.79(11) . . ?
C01Y C01S H01X 111.0 . . ?
C01Y C01S H01Y 111.0 . . ?
C01N C01T H10 110.4 . . ?
C01N C01T HI 110.4 . . ?
C01R C01T C01N 106.52(12) . . ?
C01R C01T H10 110.4 . . ?
C01R C01T HI 110.4 . . ?
H10 C01T HI 108.6 . . ?
C016 C01U C01D 101.69(11) . . ?
C016 C01U H7 111.4 . . ?
C016 C01U HJ 111.4 . . ?
C01D C01U H7 111.4 . . ?
C01D C01U HJ 111.4 . . ?
H7 C01U HJ 109.3 . . ?
O00D C01V C00Q 110.74(12) . . ?
O00H C01V O00D 121.24(13) . . ?
O00H C01V C00Q 127.99(14) . . ?
O00D C01W C00U 106.47(11) . . ?
O00D C01W H01Z 110.4 . . ?
O00D C01W HK 110.4 . . ?
C00U C01W H01Z 110.4 . . ?
C00U C01W HK 110.4 . . ?
H01Z C01W HK 108.6 . . ?
C019 C01X H11 109.5 . . ?
C019 C01X HL 109.5 . . ?
C019 C01X HM 109.5 . . ?
H11 C01X HL 109.5 . . ?
H11 C01X HM 109.5 . . ?
HL C01X HM 109.5 . . ?
C01S C01Y H01 111.5 . . ?
C01S C01Y HN 111.5 . . ?
H01 C01Y HN 109.4 . . ?
C01Z C01Y C01S 101.12(11) . . ?
C01Z C01Y H01 111.5 . . ?
C01Z C01Y HN 111.5 . . ?
O00J C01Z C00P 112.39(12) . . ?
O00J C01Z C01Y 117.14(12) . . ?
O00J C01Z H1 107.7 . . ?
C00P C01Z H1 107.7 . . ?
C01Y C01Z C00P 103.74(12) . . ?
C01Y C01Z H1 107.7 . . ?
O00G C020 C00X 106.46(11) . . ?
O00G C020 H02A 110.4 . . ?
O00G C020 H02B 110.4 . . ?
C00X C020 H02A 110.4 . . ?
C00X C020 H02B 110.4 . . ?
H02A C020 H02B 108.6 . . ?
O00I C021 C01N 113.79(13) . . ?
O00I C021 H021 107.4 . . ?
O00I C021 C024 115.84(12) . . ?
C01N C021 H021 107.4 . . ?
C024 C021 C01N 104.43(12) . . ?
C024 C021 H021 107.4 . . ?
O00G C022 C019 110.83(12) . . ?
O00K C022 O00G 121.08(14) . . ?
O00K C022 C019 128.05(15) . . ?
C01A C023 H02C 111.1 . . ?
C01A C023 H02D 111.1 . . ?
H02C C023 H02D 109.0 . . ?
C024 C023 C01A 103.48(12) . . ?
C024 C023 H02C 111.1 . . ?
C024 C023 H02D 111.1 . . ?
C021 C024 C023 101.72(12) . . ?
C021 C024 H02E 111.4 . . ?
C021 C024 H02F 111.4 . . ?
C023 C024 H02E 111.4 . . ?
C023 C024 H02F 111.4 . . ?
H02E C024 H02F 109.3 . . ?

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
O001 C00O C00T C011 -135.20(10) . . . . ?
O001 C00O C00T C014 -11.64(15) . . . . ?
O001 C00O C00T C01H 115.47(12) . . . . ?
O001 C00O C01F C01O 91.87(12) . . . . ?
O001 C00Y C01I C00L -2.54(15) . . . . ?
O002 C010 C01Q C00P 0.27(16) . . . . ?
O002 C01C C01S C01Y 89.11(13) . . . . ?
O003 C00N C017 C00M 8.75(15) . . . . ?
O003 C012 C013 C00S 134.62(10) . . . . ?
O003 C012 C013 C01J -115.84(12) . . . . ?
O003 C012 C013 C01K 11.55(15) . . . . ?
O003 C012 C01D C01U -91.94(12) . . . . ?
O004 C00N C017 C00M -171.16(14) . . . . ?
O005 C01A C01N C01B -125.30(11) . . . . ?
O005 C01A C01N C01T -3.90(14) . . . . ?
O005 C01A C01N C021 113.57(11) . . . . ?
O005 C01A C023 C024 -86.91(14) . . . . ?
O005 C01R C01T C01N -2.78(16) . . . . ?
O006 C01L C01O C01F -167.72(11) . . . . ?
O009 C00Y C01I C00L 177.39(14) . . . . ?
O00A C010 C01Q C00P -179.00(14) . . . . ?
O00B C016 C01U C01D 168.40(11) . . . . ?
O00C C01R C01T C01N 177.32(15) . . . . ?
O00I C021 C024 C023 169.90(13) . . . . ?
C00L C00O C00T C011 -19.80(12) . . . . ?
C00L C00O C00T C014 103.76(12) . . . . ?
C00L C00O C00T C01H -129.13(11) . . . . ?
C00L C00O C01F C01O -21.11(13) . . . . ?
C00L C00V C011 C00T -29.92(13) . . . . ?
C00L C00V C011 C01E 81.77(13) . . . . ?
C00L C00V C011 C01G -157.60(11) . . . . ?
C00L C01L C01O C01F -44.46(13) . . . . ?
C00M C012 C013 C00S 19.52(12) . . . . ?
C00M C012 C013 C01J 129.06(11) . . . . ?
C00M C012 C013 C01K -103.54(12) . . . . ?
C00M C012 C01D C01U 21.17(14) . . . . ?
C00M C016 C01U C01D 45.15(13) . . . . ?
C00N O003 C012 C00M 2.61(14) . . . . ?
C00N O003 C012 C013 -113.34(12) . . . . ?
C00N O003 C012 C01D 115.57(12) . . . . ?
C00O O001 C00Y O009 -178.55(12) . . . . ?
C00O O001 C00Y C01I 1.39(15) . . . . ?
C00O C00L C00V C011 16.79(13) . . . . ?
C00O C00L C01I C00Y 2.54(14) . . . . ?
C00O C00L C01L O006 152.75(11) . . . . ?
C00O C00L C01L C01O 30.90(13) . . . . ?
C00O C00T C011 C00V 30.40(13) . . . . ?
C00O C00T C011 C01E -89.60(11) . . . . ?
C00O C00T C011 C01G 154.94(11) . . . . ?
C00O C00T C01H O008 81.57(13) . . . . ?
C00O C01F C01O C01L 40.41(13) . . . . ?
C00P C01C C01S C01Y -23.84(14) . . . . ?
C00Q C00U C01C O002 -135.87(10) . . . . ?
C00Q C00U C01C C00P -19.96(13) . . . . ?
C00Q C00U C01C C01S 100.84(13) . . . . ?
C00Q C00U C01W O00D -28.49(13) . . . . ?
C00R C00P C01C O002 121.30(11) . . . . ?
C00R C00P C01C C00U 2.87(14) . . . . ?
C00R C00P C01C C01S -125.57(11) . . . . ?
C00R C00P C01Q C010 -115.37(13) . . . . ?
C00R C00P C01Z O00J -86.47(14) . . . . ?
C00R C00P C01Z C01Y 146.04(12) . . . . ?
C00R C00Q C00U C018 -92.22(13) . . . . ?
C00R C00Q C00U C01C 29.99(13) . . . . ?
C00R C00Q C00U C01W 148.44(11) . . . . ?
C00R C00Q C01V O00D -136.08(12) . . . . ?
C00R C00Q C01V O00H 45.8(2) . . . . ?
C00S C013 C01J O007 28.76(14) . . . . ?
C00T C00O C01F C01O -142.60(12) . . . . ?
C00T C011 C01E O008 -20.53(14) . . . . ?
C00T C011 C01E O00F 161.43(15) . . . . ?
C00U C00Q C00R C00P -29.17(14) . . . . ?
C00U C00Q C01V O00D -21.45(14) . . . . ?
C00U C00Q C01V O00H 160.40(15) . . . . ?
C00U C01C C01S C01Y -145.79(12) . . . . ?
C00V C00L C00O O001 120.40(11) . . . . ?
C00V C00L C00O C00T 2.26(13) . . . . ?
C00V C00L C00O C01F -126.30(11) . . . . ?
C00V C00L C01I C00Y -113.74(13) . . . . ?
C00V C00L C01L O006 -91.85(14) . . . . ?
C00V C00L C01L C01O 146.29(11) . . . . ?
C00V C011 C01E O008 -135.07(12) . . . . ?
C00V C011 C01E O00F 46.9(2) . . . . ?
C00W O007 C01J C013 -17.41(15) . . . . ?
C00W C00S C013 C012 89.61(11) . . . . ?
C00W C00S C013 C01J -28.76(13) . . . . ?
C00W C00S C013 C01K -148.33(11) . . . . ?
C00W C00S C015 C00M -81.34(13) . . . . ?
C00X C019 C01B C01N 27.13(14) . . . . ?
C00X C019 C022 O00G 22.50(15) . . . . ?
C00X C019 C022 O00K -159.76(16) . . . . ?
C00X C01A C01N C01B -6.82(14) . . . . ?
C00X C01A C01N C01T 114.58(12) . . . . ?
C00X C01A C01N C021 -127.95(11) . . . . ?
C00X C01A C023 C024 148.33(13) . . . . ?
C00Y O001 C00O C00L 0.33(14) . . . . ?
C00Y O001 C00O C00T 116.60(12) . . . . ?
C00Y O001 C00O C01F -112.76(12) . . . . ?
C00Z C00S C00W O007 -102.06(13) . . . . ?
C00Z C00S C00W O00E 76.18(18) . . . . ?
C00Z C00S C013 C012 -154.91(11) . . . . ?
C00Z C00S C013 C01J 86.71(13) . . . . ?
C00Z C00S C013 C01K -32.85(16) . . . . ?
C00Z C00S C015 C00M 157.99(11) . . . . ?
C010 O002 C01C C00P 0.69(14) . . . . ?
C010 O002 C01C C00U 117.82(12) . . . . ?
C010 O002 C01C C01S -112.04(12) . . . . ?
C011 C00T C01H O008 -28.73(14) . . . . ?
C012 O003 C00N O004 172.71(12) . . . . ?
C012 O003 C00N C017 -7.21(15) . . . . ?
C012 C00M C015 C00S -17.30(13) . . . . ?
C012 C00M C016 O00B -154.55(11) . . . . ?
C012 C00M C016 C01U -31.78(13) . . . . ?
C012 C00M C017 C00N -6.59(14) . . . . ?
C012 C013 C01J O007 -81.67(13) . . . . ?
C012 C01D C01U C016 -40.96(13) . . . . ?
C013 C00S C00W O007 20.40(14) . . . . ?
C013 C00S C00W O00E -161.36(15) . . . . ?
C013 C00S C015 C00M 30.27(13) . . . . ?
C013 C012 C01D C01U 142.75(12) . . . . ?
C014 C00T C011 C00V -91.83(13) . . . . ?
C014 C00T C011 C01E 148.17(11) . . . . ?
C014 C00T C011 C01G 32.71(16) . . . . ?
C014 C00T C01H O008 -150.55(11) . . . . ?
C015 C00M C012 O003 -119.09(11) . . . . ?
C015 C00M C012 C013 -1.76(13) . . . . ?
C015 C00M C012 C01D 127.22(11) . . . . ?
C015 C00M C016 O00B 89.95(13) . . . . ?
C015 C00M C016 C01U -147.28(11) . . . . ?
C015 C00M C017 C00N 109.36(13) . . . . ?
C015 C00S C00W O007 134.81(12) . . . . ?
C015 C00S C00W O00E -47.0(2) . . . . ?
C015 C00S C013 C012 -30.40(13) . . . . ?
C015 C00S C013 C01J -148.77(11) . . . . ?
C015 C00S C013 C01K 91.66(13) . . . . ?
C016 C00M C012 O003 120.04(11) . . . . ?
C016 C00M C012 C013 -122.63(11) . . . . ?
C016 C00M C012 C01D 6.35(13) . . . . ?
C016 C00M C015 C00S 96.74(13) . . . . ?
C016 C00M C017 C00N -118.14(12) . . . . ?
C017 C00M C012 O003 2.80(13) . . . . ?
C017 C00M C012 C013 120.13(11) . . . . ?
C017 C00M C012 C01D -110.90(12) . . . . ?
C017 C00M C015 C00S -131.84(11) . . . . ?
C017 C00M C016 O00B -42.98(16) . . . . ?
C017 C00M C016 C01U 79.79(13) . . . . ?
C018 C00U C01C O002 -12.33(15) . . . . ?
C018 C00U C01C C00P 103.57(12) . . . . ?
C018 C00U C01C C01S -135.62(13) . . . . ?
C018 C00U C01W O00D -150.25(11) . . . . ?
C019 C00X C01A O005 138.53(11) . . . . ?
C019 C00X C01A C01N 22.62(13) . . . . ?
C019 C00X C01A C023 -98.73(14) . . . . ?
C019 C00X C020 O00G 27.40(14) . . . . ?
C019 C01B C01N C01A -12.26(14) . . . . ?
C019 C01B C01N C01T -126.33(13) . . . . ?
C019 C01B C01N C021 101.12(14) . . . . ?
C01A O005 C01R O00C -179.90(13) . . . . ?
C01A O005 C01R C01T 0.18(16) . . . . ?
C01A C00X C019 C01B -30.36(13) . . . . ?
C01A C00X C019 C01X -156.55(12) . . . . ?
C01A C00X C019 C022 89.10(12) . . . . ?
C01A C00X C020 O00G -82.47(14) . . . . ?
C01A C01N C01T C01R 3.98(15) . . . . ?
C01A C01N C021 O00I -154.54(12) . . . . ?
C01A C01N C021 C024 -27.28(14) . . . . ?
C01A C023 C024 C021 -42.99(15) . . . . ?
C01B C019 C022 O00G 137.16(13) . . . . ?
C01B C019 C022 O00K -45.1(2) . . . . ?
C01B C01N C01T C01R 119.21(13) . . . . ?
C01B C01N C021 O00I 90.59(15) . . . . ?
C01B C01N C021 C024 -142.15(12) . . . . ?
C01C O002 C010 O00A 178.73(12) . . . . ?
C01C O002 C010 C01Q -0.61(16) . . . . ?
C01C C00P C00R C00Q 15.89(14) . . . . ?
C01C C00P C01Q C010 0.15(14) . . . . ?
C01C C00P C01Z O00J 158.39(11) . . . . ?
C01C C00P C01Z C01Y 30.90(13) . . . . ?
C01C C00U C01W O00D 81.64(13) . . . . ?
C01C C01S C01Y C01Z 42.92(14) . . . . ?
C01D C012 C013 C00S -101.29(13) . . . . ?
C01D C012 C013 C01J 8.25(17) . . . . ?
C01D C012 C013 C01K 135.65(12) . . . . ?
C01E O008 C01H C00T 17.35(15) . . . . ?
C01F C00O C00T C011 101.06(13) . . . . ?
C01F C00O C00T C014 -135.38(12) . . . . ?
C01F C00O C00T C01H -8.27(16) . . . . ?
C01G C011 C01E O008 101.83(13) . . . . ?
C01G C011 C01E O00F -76.20(18) . . . . ?
C01H O008 C01E O00F -179.36(13) . . . . ?
C01H O008 C01E C011 2.44(15) . . . . ?
C01H C00T C011 C00V 148.79(11) . . . . ?
C01H C00T C011 C01E 28.79(13) . . . . ?
C01H C00T C011 C01G -86.67(14) . . . . ?
C01I C00L C00O O001 -1.81(13) . . . . ?
C01I C00L C00O C00T -119.95(11) . . . . ?
C01I C00L C00O C01F 111.49(12) . . . . ?
C01I C00L C00V C011 131.69(11) . . . . ?
C01I C00L C01L O006 41.00(15) . . . . ?
C01I C00L C01L C01O -80.86(13) . . . . ?
C01J O007 C00W O00E 179.31(13) . . . . ?
C01J O007 C00W C00S -2.30(15) . . . . ?
C01K C013 C01J O007 150.28(11) . . . . ?
C01L C00L C00O O001 -119.18(11) . . . . ?
C01L C00L C00O C00T 122.69(11) . . . . ?
C01L C00L C00O C01F -5.88(13) . . . . ?
C01L C00L C00V C011 -97.02(12) . . . . ?
C01L C00L C01I C00Y 114.12(12) . . . . ?
C01M C00X C019 C01B 92.02(14) . . . . ?
C01M C00X C019 C01X -34.17(17) . . . . ?
C01M C00X C019 C022 -148.52(12) . . . . ?
C01M C00X C01A O005 14.47(15) . . . . ?
C01M C00X C01A C01N -101.44(13) . . . . ?
C01M C00X C01A C023 137.21(13) . . . . ?
C01M C00X C020 O00G 149.91(11) . . . . ?
C01N C01A C023 C024 26.11(15) . . . . ?
C01N C021 C024 C023 43.92(15) . . . . ?
C01P C00Q C00R C00P -156.42(11) . . . . ?
C01P C00Q C00U C018 33.92(16) . . . . ?
C01P C00Q C00U C01C 156.13(11) . . . . ?
C01P C00Q C00U C01W -85.42(13) . . . . ?
C01P C00Q C01V O00D 99.19(13) . . . . ?
C01P C00Q C01V O00H -78.96(19) . . . . ?
C01Q C00P C00R C00Q 130.28(12) . . . . ?
C01Q C00P C01C O002 -0.48(14) . . . . ?
C01Q C00P C01C C00U -118.92(11) . . . . ?
C01Q C00P C01C C01S 112.65(12) . . . . ?
C01Q C00P C01Z O00J 47.03(16) . . . . ?
C01Q C00P C01Z C01Y -80.46(14) . . . . ?
C01R O005 C01A C00X -114.67(12) . . . . ?
C01R O005 C01A C01N 2.44(15) . . . . ?
C01R O005 C01A C023 115.60(12) . . . . ?
C01S C01Y C01Z O00J -170.47(13) . . . . ?
C01S C01Y C01Z C00P -46.00(14) . . . . ?
C01T C01N C021 O00I -43.14(17) . . . . ?
C01T C01N C021 C024 84.11(15) . . . . ?
C01V O00D C01W C00U 16.51(15) . . . . ?
C01V C00Q C00R C00P 82.52(14) . . . . ?
C01V C00Q C00U C018 148.44(12) . . . . ?
C01V C00Q C00U C01C -89.36(11) . . . . ?
C01V C00Q C00U C01W 29.10(13) . . . . ?
C01W O00D C01V O00H -178.18(14) . . . . ?
C01W O00D C01V C00Q 3.53(15) . . . . ?
C01W C00U C01C O002 115.04(12) . . . . ?
C01W C00U C01C C00P -129.05(12) . . . . ?
C01W C00U C01C C01S -8.25(17) . . . . ?
C01X C019 C01B C01N 155.13(12) . . . . ?
C01X C019 C022 O00G -98.67(14) . . . . ?
C01X C019 C022 O00K 79.1(2) . . . . ?
C01Z C00P C00R C00Q -97.83(13) . . . . ?
C01Z C00P C01C O002 -117.34(11) . . . . ?
C01Z C00P C01C C00U 124.23(11) . . . . ?
C01Z C00P C01C C01S -4.21(13) . . . . ?
C01Z C00P C01Q C010 111.21(13) . . . . ?
C020 O00G C022 O00K 176.64(15) . . . . ?
C020 O00G C022 C019 -5.45(16) . . . . ?
C020 C00X C019 C01B -148.42(11) . . . . ?
C020 C00X C019 C01X 85.38(14) . . . . ?
C020 C00X C019 C022 -28.97(13) . . . . ?
C020 C00X C01A O005 -112.26(12) . . . . ?
C020 C00X C01A C01N 131.84(12) . . . . ?
C020 C00X C01A C023 10.48(18) . . . . ?
C021 C01N C01T C01R -107.06(14) . . . . ?
C022 O00G C020 C00X -14.57(16) . . . . ?
C022 C019 C01B C01N -84.23(14) . . . . ?
C023 C01A C01N C01B 121.74(12) . . . . ?
C023 C01A C01N C01T -116.86(12) . . . . ?
C023 C01A C01N C021 0.61(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
