# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2288403'
loop_
_audit_author_name
_audit_author_address
'Huan Cong'
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-13 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_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         'C116 H112 O8, C4 H8 O2'
_chemical_formula_sum            'C120 H120 O10'
_chemical_formula_weight         1722.15
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.664(3)
_cell_length_b                   21.413(3)
_cell_length_c                   29.794(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.271(7)
_cell_angle_gamma                90
_cell_volume                     10461(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9013
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      57.244
_cell_measurement_theta_min      3.663
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0937 after correction.
The Ratio of minimum to maximum transmission is 0.6821.
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    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            146326
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.015
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_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                15386
_reflns_number_total             21580
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         21580
_refine_ls_number_restraints     3275
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1001
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2640
_refine_ls_wR_factor_ref         0.2775
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-C115 = C123-C117
 1.5 with sigma of 0.02
 C115-C123
 1.5 with sigma of 0.02
 C99-C85 = C99-C121 = C127-C121 = C99-C113 = C57-C113
 1.54 with sigma of 0.01
 C51-C115 = C51-C122 = C123-C115 = C123-C122 = C123-C117
 1.54 with sigma of 0.01
 C99-C127
 2.6 with sigma of 0.01
 C127-C57
 2.4 with sigma of 0.01
 C51-C115 = C59-C115 = C59-C124 = C123-C117 = C123-C122 = C51-C122
 1.54 with sigma of 0.01
 C29-C111
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C85, C99, C121, C127, C113, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C51, C122, C115, C123, C117, C124, C59, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O7 \\sim C51 \\sim C115 \\sim C117 \\sim C123: within 3A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 3A
C109 \\sim C119 \\sim C101 \\sim C89: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C29 \\sim C111 \\sim C103 \\sim C45: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C85 \\sim C99 \\sim C113 \\sim C57: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14 \\sim C16 \\sim C18
\\sim C20 \\sim C22 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C34
\\sim C36 \\sim C38 \\sim C40 \\sim C42 \\sim C44 \\sim C46 \\sim C48 \\sim C50
\\sim C52 \\sim C54 \\sim C56 \\sim C58 \\sim C60 \\sim C62 \\sim C64 \\sim C66
\\sim C68 \\sim C70 \\sim C72 \\sim C74 \\sim C76 \\sim C78 \\sim C80 \\sim C82
\\sim C84 \\sim C86 \\sim C88 \\sim C90 \\sim C92 \\sim C94 \\sim C96 \\sim C98
\\sim C100 \\sim C102 \\sim C104 \\sim C106 \\sim C108 \\sim C110 \\sim C112
\\sim C114 \\sim C116 \\sim C118 \\sim C120 \\sim C15 \\sim C61 \\sim C31 \\sim
C63 \\sim C2 \\sim C65 \\sim C33 \\sim C67 \\sim C17 \\sim C69 \\sim C35 \\sim
C71 \\sim C9 \\sim C73 \\sim C37 \\sim C75 \\sim C19 \\sim C77 \\sim C39 \\sim
C79 \\sim C5 \\sim C81 \\sim C41 \\sim C83 \\sim C21 \\sim C85 \\sim C43 \\sim
C87 \\sim C11 \\sim C89 \\sim C45 \\sim C91 \\sim C23 \\sim C93 \\sim C47 \\sim
C95 \\sim C3 \\sim C97 \\sim C49 \\sim C99 \\sim C25 \\sim C101 \\sim C51 \\sim
C103 \\sim C13 \\sim C105 \\sim C53 \\sim C107 \\sim C27 \\sim C109 \\sim C55
\\sim C111 \\sim C7 \\sim C113 \\sim C57 \\sim C115 \\sim C29 \\sim C117 \\sim
C123 \\sim C119: within 2A with sigma of 3.8 and sigma for terminal atoms of
7.6 within 2A
C85 \\sim C99 \\sim C121 \\sim C127 \\sim C113 \\sim C57: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
O7 \\sim C51 \\sim C115 \\sim C122 \\sim C123 \\sim C117: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C51 \\sim C115 \\sim C117 \\sim C123 \\sim C122 \\sim C59 \\sim C124 \\sim O7:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14 \\sim C16 \\sim C18
\\sim C20 \\sim C22 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C34
\\sim C36 \\sim C38 \\sim C40 \\sim C42 \\sim C44 \\sim C46 \\sim C48 \\sim C50
\\sim C52 \\sim C54 \\sim C56 \\sim C58 \\sim C60 \\sim C62 \\sim C64 \\sim C66
\\sim C68 \\sim C70 \\sim C72 \\sim C74 \\sim C76 \\sim C78 \\sim C80 \\sim C82
\\sim C84 \\sim C86 \\sim C88 \\sim C90 \\sim C92 \\sim C94 \\sim C96 \\sim C98
\\sim C100 \\sim C102 \\sim C104 \\sim C106 \\sim C108 \\sim C110 \\sim C112
\\sim C114 \\sim C116 \\sim C118 \\sim C120 \\sim C15 \\sim C61 \\sim C31 \\sim
C63 \\sim C2 \\sim C65 \\sim C33 \\sim C67 \\sim C17 \\sim C69 \\sim C35 \\sim
C71 \\sim C9 \\sim C73 \\sim C37 \\sim C75 \\sim C19 \\sim C77 \\sim C39 \\sim
C79 \\sim C5 \\sim C81 \\sim C41 \\sim C83 \\sim C21 \\sim C85 \\sim C43 \\sim
C87 \\sim C11 \\sim C89 \\sim C45 \\sim C91 \\sim C23 \\sim C93 \\sim C47 \\sim
C95 \\sim C3 \\sim C97 \\sim C49 \\sim C99 \\sim C25 \\sim C101 \\sim C51 \\sim
C103 \\sim C13 \\sim C105 \\sim C53 \\sim C107 \\sim C27 \\sim C109 \\sim C55
\\sim C111 \\sim C7 \\sim C113 \\sim C57 \\sim C115 \\sim C29 \\sim C117 \\sim
C123 \\sim C119 \\sim C121 \\sim C127 \\sim C122 \\sim C59 \\sim C124: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
5. Others
 Sof(H99C)=Sof(H99D)=Sof(C121)=Sof(H12C)=Sof(H12D)=Sof(C127)=Sof(H12E)=
 Sof(H12F)=Sof(H12G)=1-FVAR(1)
 Sof(H99A)=Sof(H99B)=Sof(C113)=Sof(H11E)=Sof(H11F)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H57C)=FVAR(1)
 Sof(H51C)=Sof(H51D)=Sof(C117)=Sof(H11I)=Sof(H11J)=Sof(H11K)=Sof(C123)=
 Sof(H12A)=Sof(H12B)=Sof(C122)=Sof(H12H)=Sof(H12I)=1-FVAR(2)
 Sof(H51A)=Sof(H51B)=Sof(C115)=Sof(H11G)=Sof(H11H)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(C124)=Sof(H12J)=Sof(H12K)=Sof(H12L)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C85(H85A,H85B), C43(H43A,H43B), C87(H87A,H87B), C11(H11A,
 H11B), C89(H89A,H89B), C45(H45A,H45B), C91(H91A,H91B), C23(H23A,H23B),
 C93(H93A,H93B), C95(H95A,H95B), C97(H97A,H97B), C49(H49A,H49B), C99(H99A,H99B),
  C99(H99C,H99D), C25(H25A,H25B), C101(H10A,H10B), C51(H51A,H51B), C51(H51C,
 H51D), C103(H10C,H10D), C13(H13A,H13B), C53(H53A,H53B), C109(H10H,H10I),
 C111(H11C,H11D), C113(H11E,H11F), C115(H11G,H11H), C123(H12A,H12B), C121(H12C,
 H12D), C122(H12H,H12I), C59(H59A,H59B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C30(H30), C42(H42), C46(H46), C48(H48), C54(H54), C60(H60),
 C62(H62), C70(H70), C74(H74), C78(H78), C80(H80), C88(H88), C94(H94),
 C104(H104), C106(H106), C108(H108), C110(H110), C114(H114), C116(H116),
 C118(H118), C120(H120), C15(H15), C63(H63), C65(H65), C33(H33), C67(H67),
 C69(H69), C9(H9), C73(H73), C37(H37), C75(H75), C77(H77), C39(H39), C79(H79),
 C5(H5), C81(H81), C41(H41), C83(H83)
6.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C105(H10E,H10F,H10G), C107(H10J,H10K,H10L), C27(H27A,
 H27B,H27C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C), C57(H57A,H57B,H57C),
 C29(H29A,H29B,H29C), C117(H11I,H11J,H11K), C119(H11L,H11M,H11N), C127(H12E,
 H12F,H12G), C124(H12J,H12K,H12L)
;
_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
O1 O 1.24190(14) 0.85246(11) 0.62934(8) 0.0565(5) Uani 1 1 d . . . . .
O4 O 1.26556(13) 0.79365(11) 0.54931(8) 0.0565(5) Uani 1 1 d . . . . .
O6 O 0.69766(16) 0.46454(11) 1.13674(7) 0.0600(6) Uani 1 1 d . . . . .
O8 O 0.21365(15) 0.83041(12) 0.87169(8) 0.0619(6) Uani 1 1 d . . . . .
O10 O 0.81173(16) 0.44511(11) 0.37325(7) 0.0582(6) Uani 1 1 d . . . . .
O5 O 0.70736(16) 0.38127(12) 0.42379(8) 0.0636(6) Uani 1 1 d . . . . .
O3 O 0.19866(15) 0.77360(13) 0.95420(9) 0.0641(6) Uani 1 1 d . . . . .
O7 O 0.81850(17) 0.41757(14) 1.09110(9) 0.0742(7) Uani 1 1 d . U . . .
C1 C 0.56550(19) 0.56699(13) 0.99896(10) 0.0447(6) Uani 1 1 d . U . . .
H1 H 0.561110 0.574909 0.967247 0.054 Uiso 1 1 calc R U . . .
C4 C 1.02269(19) 0.65304(13) 0.50064(10) 0.0451(6) Uani 1 1 d . U . . .
C6 C 0.46307(18) 0.67740(13) 0.96310(10) 0.0445(6) Uani 1 1 d . U . . .
H6 H 0.511913 0.671432 0.951369 0.053 Uiso 1 1 calc R U . . .
C8 C 1.04852(19) 0.76397(14) 0.60137(10) 0.0465(6) Uani 1 1 d . U . . .
C10 C 0.40556(19) 0.72004(14) 0.94158(10) 0.0452(6) Uani 1 1 d . U . . .
C12 C 0.7320(2) 0.79202(13) 0.70372(10) 0.0485(6) Uani 1 1 d . U . . .
C14 C 0.7179(2) 0.46600(14) 0.87491(11) 0.0505(7) Uani 1 1 d . U . . .
C16 C 0.45149(19) 0.64351(13) 1.00092(10) 0.0445(6) Uani 1 1 d . U . . .
C18 C 0.96870(19) 0.60203(14) 0.48011(10) 0.0459(6) Uani 1 1 d . U . . .
C20 C 0.62538(19) 0.52542(13) 1.02011(10) 0.0450(6) Uani 1 1 d . U . . .
C22 C 0.68296(19) 0.49499(13) 0.99584(10) 0.0462(6) Uani 1 1 d . U . . .
C24 C 0.8065(2) 0.78881(14) 0.73541(11) 0.0490(6) Uani 1 1 d . U . . .
C26 C 0.6555(2) 0.79044(13) 0.76650(10) 0.0474(6) Uani 1 1 d . U . . .
C28 C 0.51220(19) 0.59709(13) 1.02288(10) 0.0445(6) Uani 1 1 d . U . . .
C30 C 1.00787(19) 0.68587(13) 0.53844(10) 0.0455(6) Uani 1 1 d . U . . .
H30 H 0.959268 0.677476 0.549861 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7717(2) 0.46369(14) 0.80387(11) 0.0506(7) Uani 1 1 d . U . . .
C34 C 1.06202(18) 0.73100(13) 0.56042(10) 0.0449(6) Uani 1 1 d . U . . .
C36 C 0.5784(2) 0.78822(13) 0.82898(10) 0.0481(6) Uani 1 1 d . U . . .
C38 C 0.41637(19) 0.75584(14) 0.90142(10) 0.0457(6) Uani 1 1 d . U . . .
C40 C 0.82410(19) 0.48114(14) 0.51352(10) 0.0472(6) Uani 1 1 d . U . . .
C42 C 0.4898(2) 0.75513(14) 0.88404(10) 0.0463(6) Uani 1 1 d . U . . .
H42 H 0.533834 0.730363 0.899053 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6309(2) 0.51351(14) 1.06720(10) 0.0479(6) Uani 1 1 d . U . . .
C46 C 0.9626(2) 0.58693(14) 0.43331(10) 0.0495(6) Uani 1 1 d . U . . .
H46 H 0.993364 0.610097 0.415114 0.059 Uiso 1 1 calc R U . . .
C48 C 0.8340(2) 0.48535(14) 0.56124(11) 0.0492(6) Uani 1 1 d . U . . .
H48 H 0.873953 0.513031 0.576916 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5002(2) 0.78904(14) 0.84603(10) 0.0492(6) Uani 1 1 d . U . . .
C52 C 0.7666(2) 0.43801(15) 0.49098(11) 0.0500(6) Uani 1 1 d . U . . .
C54 C 0.3794(2) 0.65442(14) 1.01878(11) 0.0497(6) Uani 1 1 d . U . . .
H54 H 0.371014 0.632705 1.045361 0.060 Uiso 1 1 calc R U . . .
C56 C 1.13496(19) 0.74242(14) 0.54323(11) 0.0470(6) Uani 1 1 d . U . . .
C58 C 0.7305(2) 0.46681(14) 0.92540(11) 0.0502(6) Uani 1 1 d . U . . .
C60 C 0.5178(2) 0.58290(14) 1.06954(10) 0.0493(6) Uani 1 1 d . U . . .
H60 H 0.481303 0.602182 1.086400 0.059 Uiso 1 1 calc R U . . .
C62 C 0.92373(19) 0.56636(14) 0.50561(10) 0.0471(6) Uani 1 1 d . U . . .
H62 H 0.928131 0.575191 0.537204 0.056 Uiso 1 1 calc R U . . .
C64 C 0.8841(2) 0.79044(14) 0.67293(11) 0.0505(7) Uani 1 1 d . U . . .
C66 C 0.33215(19) 0.72808(14) 0.95899(11) 0.0488(6) Uani 1 1 d . U . . .
C68 C 0.8261(2) 0.46147(14) 0.73306(11) 0.0511(7) Uani 1 1 d . U . . .
C70 C 0.6382(2) 0.46281(15) 0.84924(11) 0.0543(7) Uani 1 1 d . U . . .
H70 H 0.592925 0.463336 0.864580 0.065 Uiso 1 1 calc R U . . .
C72 C 0.7998(2) 0.45454(14) 0.63658(11) 0.0515(7) Uani 1 1 d . U . . .
C74 C 0.8812(2) 0.78839(15) 0.71889(11) 0.0521(7) Uani 1 1 d . U . . .
H74 H 0.930919 0.786646 0.740173 0.063 Uiso 1 1 calc R U . . .
C76 C 1.1112(2) 0.80187(15) 0.62482(11) 0.0497(6) Uani 1 1 d . U . . .
C78 C 1.1480(2) 0.71145(14) 0.50376(11) 0.0497(6) Uani 1 1 d . U . . .
H78 H 1.195187 0.720820 0.491223 0.060 Uiso 1 1 calc R U . . .
C80 C 0.9743(2) 0.76090(14) 0.61771(11) 0.0484(6) Uani 1 1 d . U . . .
H80 H 0.930859 0.736622 0.601518 0.058 Uiso 1 1 calc R U . . .
C82 C 0.87218(19) 0.51794(14) 0.48674(10) 0.0475(6) Uani 1 1 d . U . . .
C84 C 0.7300(2) 0.78717(13) 0.79799(10) 0.0479(6) Uani 1 1 d . U . . .
C86 C 1.19519(19) 0.78417(15) 0.56694(11) 0.0498(6) Uani 1 1 d . U . . .
C88 C 0.5805(2) 0.79085(14) 0.78332(11) 0.0503(6) Uani 1 1 d . U . . .
H88 H 0.530570 0.793017 0.762218 0.060 Uiso 1 1 calc R U . . .
C90 C 0.8662(2) 0.50460(14) 0.43978(10) 0.0482(6) Uani 1 1 d . U . . .
C92 C 0.7456(2) 0.45593(14) 0.70753(11) 0.0508(7) Uani 1 1 d . U . . .
C94 C 0.6535(2) 0.78534(14) 0.86017(11) 0.0511(7) Uani 1 1 d . U . . .
H94 H 0.652793 0.783533 0.891959 0.061 Uiso 1 1 calc R U . . .
C96 C 0.9630(2) 0.79219(14) 0.65661(11) 0.0515(7) Uani 1 1 d . U . . .
C98 C 0.3520(2) 0.79277(15) 0.87897(11) 0.0512(6) Uani 1 1 d . U . . .
C100 C 1.1850(2) 0.81140(15) 0.60686(11) 0.0508(6) Uani 1 1 d . U . . .
C102 C 0.7873(2) 0.45050(14) 0.58622(11) 0.0505(6) Uani 1 1 d . U . . .
C104 C 1.0939(2) 0.66802(14) 0.48308(10) 0.0487(6) Uani 1 1 d . U . . .
H104 H 1.104144 0.647445 0.456419 0.058 Uiso 1 1 calc R U . . .
C106 C 0.6751(2) 0.49688(14) 0.94807(10) 0.0482(6) Uani 1 1 d . U . . .
H106 H 0.630884 0.519243 0.930775 0.058 Uiso 1 1 calc R U . . .
C108 C 0.7183(2) 0.40392(15) 0.51626(12) 0.0542(7) Uani 1 1 d . U . . .
H108 H 0.678320 0.375940 0.500931 0.065 Uiso 1 1 calc R U . . .
C110 C 0.7349(2) 0.45228(15) 0.65932(11) 0.0536(7) Uani 1 1 d . U . . .
H110 H 0.681364 0.448141 0.642216 0.064 Uiso 1 1 calc R U . . .
C112 C 0.7488(2) 0.46116(15) 1.02091(11) 0.0518(7) Uani 1 1 d . U . . .
C114 C 0.8042(2) 0.78666(15) 0.78200(11) 0.0522(7) Uani 1 1 d . U . . .
H114 H 0.853909 0.784809 0.803289 0.063 Uiso 1 1 calc R U . . .
C116 C 0.5747(2) 0.54208(14) 1.09081(10) 0.0512(7) Uani 1 1 d . U . . .
H116 H 0.576452 0.532672 1.122128 0.061 Uiso 1 1 calc R U . . .
C118 C 0.8094(2) 0.79311(15) 0.64179(11) 0.0540(7) Uani 1 1 d . U . . .
H118 H 0.810332 0.794110 0.610018 0.065 Uiso 1 1 calc R U . . .
C120 C 0.8377(2) 0.46469(15) 0.78020(11) 0.0548(7) Uani 1 1 d . U . . .
H120 H 0.891676 0.467659 0.797035 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7361(2) 0.79430(15) 0.65601(11) 0.0544(7) Uani 1 1 d . U . . .
H15 H 0.687144 0.796652 0.634127 0.065 Uiso 1 1 calc R U . . .
C61 C 0.6914(2) 0.45907(14) 0.77816(11) 0.0513(7) Uani 1 1 d . U . . .
C31 C 0.2691(2) 0.76738(16) 0.93588(12) 0.0544(7) Uani 1 1 d . U . . .
C63 C 0.6581(2) 0.79322(14) 0.71974(11) 0.0509(6) Uani 1 1 d . U . . .
H63 H 0.608482 0.795989 0.698459 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6954(2) 0.47546(15) 1.09083(11) 0.0539(7) Uani 1 1 d . U . . .
C65 C 0.9135(2) 0.53995(15) 0.41397(10) 0.0509(7) Uani 1 1 d . U . . .
H65 H 0.910849 0.530660 0.382567 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4347(2) 0.82507(16) 0.82394(11) 0.0551(7) Uani 1 1 d . U . . .
H33 H 0.440392 0.848464 0.797604 0.066 Uiso 1 1 calc R U . . .
C67 C 0.7831(2) 0.46650(14) 0.85206(11) 0.0530(7) Uani 1 1 d . U . . .
H67 H 0.836978 0.468783 0.869103 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8120(2) 0.45683(15) 0.41885(11) 0.0526(7) Uani 1 1 d . U . . .
C69 C 0.3223(2) 0.69528(15) 0.99854(11) 0.0533(7) Uani 1 1 d . U . . .
H69 H 0.274656 0.701953 1.011289 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7617(2) 0.42682(15) 0.44281(11) 0.0538(7) Uani 1 1 d . U . . .
C71 C 0.2768(2) 0.79748(16) 0.89666(12) 0.0546(7) Uani 1 1 d . U . . .
C9 C 0.7276(2) 0.41018(15) 0.56249(12) 0.0551(7) Uani 1 1 d . U . . .
H9 H 0.693409 0.387147 0.578823 0.066 Uiso 1 1 calc R U . . .
C73 C 0.7969(2) 0.43570(16) 0.95116(12) 0.0565(7) Uani 1 1 d . U . . .
H73 H 0.836103 0.416179 0.936228 0.068 Uiso 1 1 calc R U . . .
C37 C 0.8793(2) 0.46023(16) 0.66224(11) 0.0553(7) Uani 1 1 d . U . . .
H37 H 0.924474 0.462018 0.646838 0.066 Uiso 1 1 calc R U . . .
C75 C 1.0997(2) 0.83246(16) 0.66501(11) 0.0546(7) Uani 1 1 d . U . . .
H75 H 1.142542 0.857004 0.681500 0.066 Uiso 1 1 calc R U . . .
C19 C 0.7544(2) 0.45279(16) 1.06917(11) 0.0564(7) Uani 1 1 d . U . . .
C77 C 0.6798(2) 0.45493(15) 0.73101(11) 0.0547(7) Uani 1 1 d . U . . .
H77 H 0.625929 0.451331 0.714185 0.066 Uiso 1 1 calc R U . . .
C39 C 0.7262(2) 0.78512(15) 0.84556(11) 0.0530(7) Uani 1 1 d . U . . .
H39 H 0.775370 0.783586 0.867303 0.064 Uiso 1 1 calc R U . . .
C79 C 1.0275(2) 0.82733(16) 0.68067(11) 0.0562(7) Uani 1 1 d . U . . .
H79 H 1.021183 0.847809 0.708105 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3622(2) 0.82697(16) 0.83993(11) 0.0558(7) Uani 1 1 d . U . . .
H5 H 0.318510 0.851648 0.824478 0.067 Uiso 1 1 calc R U . . .
C81 C 0.6251(2) 0.45897(16) 0.80283(12) 0.0560(7) Uani 1 1 d . U . . .
H81 H 0.570755 0.456175 0.786512 0.067 Uiso 1 1 calc R U . . .
C41 C 0.8924(2) 0.46320(17) 0.70842(12) 0.0582(7) Uani 1 1 d . U . . .
H41 H 0.946659 0.466499 0.724764 0.070 Uiso 1 1 calc R U . . .
O2 O 0.2295(3) 0.86799(18) 1.12591(18) 0.1177(14) Uani 1 1 d . . . . .
C83 C 0.8059(2) 0.43313(16) 0.99729(12) 0.0575(7) Uani 1 1 d . U . . .
H83 H 0.851680 0.411976 1.014131 0.069 Uiso 1 1 calc R U . . .
O9 O 0.3524(3) 0.8668(2) 1.10580(16) 0.1195(14) Uani 1 1 d . . . . .
C21 C 1.3059(3) 0.8236(2) 0.66061(15) 0.0727(9) Uani 1 1 d . U . . .
H21A H 1.341336 0.799016 0.643833 0.087 Uiso 1 1 calc R U . . .
H21B H 1.282845 0.795017 0.681156 0.087 Uiso 1 1 calc R U . . .
C85 C 1.2637(3) 0.8512(2) 0.52451(16) 0.0753(10) Uani 1 1 d D U . . .
H85A H 1.251597 0.886269 0.543907 0.090 Uiso 1 1 calc R U . . .
H85B H 1.220236 0.849528 0.497134 0.090 Uiso 1 1 calc R U . . .
C43 C 1.3548(3) 0.8746(2) 0.68799(16) 0.0802(11) Uani 1 1 d . U . . .
H43A H 1.401094 0.855396 0.708841 0.096 Uiso 1 1 calc R U . . .
H43B H 1.377630 0.902388 0.666862 0.096 Uiso 1 1 calc R U . . .
C87 C 0.1954(3) 0.8889(2) 0.89003(16) 0.0767(10) Uani 1 1 d . U . . .
H87A H 0.244536 0.915716 0.894968 0.092 Uiso 1 1 calc R U . . .
H87B H 0.177982 0.882506 0.919791 0.092 Uiso 1 1 calc R U . . .
C11 C 1.3059(3) 0.9136(2) 0.71573(15) 0.0803(11) Uani 1 1 d . U . . .
H11A H 1.281594 0.885649 0.736138 0.096 Uiso 1 1 calc R U . . .
H11B H 1.260702 0.933936 0.694783 0.096 Uiso 1 1 calc R U . . .
C89 C 0.6738(3) 0.4022(2) 1.14641(13) 0.0785(10) Uani 1 1 d . U . . .
H89A H 0.710231 0.371466 1.135460 0.094 Uiso 1 1 calc R U . . .
H89B H 0.617198 0.394088 1.130790 0.094 Uiso 1 1 calc R U . . .
C45 C 0.1341(3) 0.7331(2) 0.93403(18) 0.0827(11) Uani 1 1 d . U . . .
H45A H 0.154630 0.689722 0.933700 0.099 Uiso 1 1 calc R U . . .
H45B H 0.113665 0.746009 0.902142 0.099 Uiso 1 1 calc R U . . .
C91 C 0.8639(3) 0.3767(2) 0.32168(16) 0.0861(12) Uani 1 1 d . U . . .
H91A H 0.864471 0.332597 0.311840 0.103 Uiso 1 1 calc R U . . .
H91B H 0.831850 0.401005 0.296382 0.103 Uiso 1 1 calc R U . . .
C23 C 0.6361(3) 0.4048(2) 0.39531(16) 0.0817(11) Uani 1 1 d . U . . .
H23A H 0.651123 0.427732 0.369183 0.098 Uiso 1 1 calc R U . . .
H23B H 0.607071 0.433819 0.412739 0.098 Uiso 1 1 calc R U . . .
C93 C 0.5818(3) 0.3499(3) 0.37840(17) 0.0937(13) Uani 1 1 d . U . . .
H93A H 0.533460 0.365570 0.357174 0.112 Uiso 1 1 calc R U . . .
H93B H 0.611932 0.321669 0.360978 0.112 Uiso 1 1 calc R U . . .
C47 C 1.3555(3) 0.9633(2) 0.74426(17) 0.0949(15) Uani 1 1 d . U . . .
H47A H 1.381075 0.990570 0.724457 0.142 Uiso 1 1 calc R U . . .
H47B H 1.397877 0.943420 0.766768 0.142 Uiso 1 1 calc R U . . .
H47C H 1.319688 0.988123 0.760055 0.142 Uiso 1 1 calc R U . . .
C95 C 0.1305(3) 0.9190(3) 0.85839(18) 0.0947(13) Uani 1 1 d . U . . .
H95A H 0.114722 0.957993 0.872416 0.114 Uiso 1 1 calc R U . . .
H95B H 0.082235 0.891167 0.853278 0.114 Uiso 1 1 calc R U . . .
C3 C 0.2794(6) 0.8630(3) 1.0955(3) 0.1157(19) Uani 1 1 d . U . . .
C97 C 0.5539(3) 0.3136(3) 0.41502(19) 0.0962(14) Uani 1 1 d . U . . .
H97A H 0.532831 0.342808 0.435955 0.115 Uiso 1 1 calc R U . . .
H97B H 0.600939 0.291117 0.432794 0.115 Uiso 1 1 calc R U . . .
C49 C 0.8241(3) 0.3810(2) 0.36235(15) 0.0837(11) Uani 1 1 d . U . . .
H49A H 0.770883 0.359130 0.356198 0.100 Uiso 1 1 calc R U . . .
H49B H 0.858671 0.360355 0.388622 0.100 Uiso 1 1 calc R U . . .
C99 C 1.3442(3) 0.8613(3) 0.5106(2) 0.1028(14) Uani 1 1 d D U . . .
H99A H 1.339419 0.892014 0.485427 0.123 Uiso 0.755(7) 1 calc R U P A 1
H99B H 1.365629 0.821650 0.500412 0.123 Uiso 0.755(7) 1 calc R U P A 1
H99C H 1.353301 0.824039 0.492517 0.123 Uiso 0.245(7) 1 calc R U P A 2
H99D H 1.384922 0.858851 0.539146 0.123 Uiso 0.245(7) 1 calc R U P A 2
C25 C 0.2690(5) 0.8754(2) 1.1733(2) 0.1136(18) Uani 1 1 d . U . . .
H25A H 0.301763 0.914253 1.177206 0.136 Uiso 1 1 calc R U . . .
H25B H 0.305322 0.839558 1.183195 0.136 Uiso 1 1 calc R U . . .
C101 C 0.6796(4) 0.3966(2) 1.19700(15) 0.1057(15) Uani 1 1 d . U . . .
H10A H 0.639568 0.424981 1.207190 0.127 Uiso 1 1 calc R U . . .
H10B H 0.734793 0.409316 1.212409 0.127 Uiso 1 1 calc R U . . .
C51 C 0.8729(3) 0.4480(3) 1.12574(19) 0.1011(12) Uani 1 1 d D U . . .
H51A H 0.844179 0.462037 1.150321 0.121 Uiso 0.543(5) 1 calc R U P B 1
H51B H 0.897501 0.484799 1.113357 0.121 Uiso 0.543(5) 1 calc R U P B 1
H51C H 0.864608 0.430688 1.155393 0.121 Uiso 0.457(5) 1 calc R U P B 2
H51D H 0.857532 0.492681 1.125338 0.121 Uiso 0.457(5) 1 calc R U P B 2
C103 C 0.0665(3) 0.7360(3) 0.9609(2) 0.1171(17) Uani 1 1 d . U . . .
H10C H 0.027486 0.701924 0.950399 0.141 Uiso 1 1 calc R U . . .
H10D H 0.089702 0.727831 0.993343 0.141 Uiso 1 1 calc R U . . .
C13 C 0.9483(4) 0.4007(3) 0.3313(2) 0.1144(17) Uani 1 1 d . U . . .
H13A H 0.977180 0.383121 0.360430 0.137 Uiso 1 1 calc R U . . .
H13B H 0.947377 0.446740 0.334338 0.137 Uiso 1 1 calc R U . . .
C105 C 0.4876(4) 0.2668(3) 0.3966(2) 0.123(2) Uani 1 1 d . U . . .
H10E H 0.504890 0.241925 0.372450 0.184 Uiso 1 1 calc R U . . .
H10F H 0.437145 0.289132 0.384240 0.184 Uiso 1 1 calc R U . . .
H10G H 0.477952 0.239180 0.421352 0.184 Uiso 1 1 calc R U . . .
C53 C 0.1534(4) 0.9345(3) 0.8128(2) 0.1226(19) Uani 1 1 d . U . . .
H53A H 0.203255 0.960582 0.818470 0.147 Uiso 1 1 calc R U . . .
H53B H 0.167637 0.895027 0.798777 0.147 Uiso 1 1 calc R U . . .
C107 C 0.1997(6) 0.8785(3) 1.2008(3) 0.152(3) Uani 1 1 d . U . . .
H10J H 0.162495 0.912676 1.189303 0.228 Uiso 1 1 calc R U . . .
H10K H 0.222499 0.885960 1.233047 0.228 Uiso 1 1 calc R U . . .
H10L H 0.169678 0.838937 1.197815 0.228 Uiso 1 1 calc R U . . .
C27 C 0.2365(6) 0.8553(4) 1.0489(3) 0.161(3) Uani 1 1 d . U . . .
H27A H 0.206296 0.815809 1.046263 0.242 Uiso 1 1 calc R U . . .
H27B H 0.276007 0.854776 1.028137 0.242 Uiso 1 1 calc R U . . .
H27C H 0.198398 0.890024 1.040869 0.242 Uiso 1 1 calc R U . . .
C109 C 0.6634(6) 0.3308(3) 1.2103(2) 0.139(2) Uani 1 1 d . U . . .
H10H H 0.711938 0.304788 1.208808 0.167 Uiso 1 1 calc R U . . .
H10I H 0.617101 0.313652 1.188281 0.167 Uiso 1 1 calc R U . . .
C55 C 0.9923(5) 0.3835(4) 0.2940(3) 0.148(3) Uani 1 1 d . U . . .
H55A H 0.972609 0.409282 0.267091 0.221 Uiso 1 1 calc R U . . .
H55B H 0.982585 0.339345 0.286208 0.221 Uiso 1 1 calc R U . . .
H55C H 1.050913 0.390487 0.303978 0.221 Uiso 1 1 calc R U . . .
C111 C 0.0217(4) 0.7941(4) 0.9582(3) 0.146(2) Uani 1 1 d D U . . .
H11C H -0.009222 0.795422 0.983665 0.176 Uiso 1 1 calc R U . . .
H11D H 0.061437 0.828954 0.962832 0.176 Uiso 1 1 calc R U . . .
C7 C 0.0921(5) 0.9669(4) 0.7797(3) 0.163(3) Uani 1 1 d . U . . .
H7A H 0.114780 0.976400 0.752328 0.244 Uiso 1 1 calc R U . . .
H7B H 0.076433 1.005818 0.793143 0.244 Uiso 1 1 calc R U . . .
H7C H 0.043992 0.940146 0.771507 0.244 Uiso 1 1 calc R U . . .
C113 C 1.4011(4) 0.8865(4) 0.5538(3) 0.119(2) Uani 0.755(7) 1 d D U P A 1
H11E H 1.371755 0.921046 0.566018 0.143 Uiso 0.755(7) 1 calc R U P A 1
H11F H 1.407385 0.852758 0.576901 0.143 Uiso 0.755(7) 1 calc R U P A 1
C57 C 1.4860(5) 0.9102(6) 0.5513(4) 0.164(4) Uani 0.755(7) 1 d D U P A 1
H57A H 1.486534 0.927099 0.520790 0.245 Uiso 0.755(7) 1 calc R U P A 1
H57B H 1.525016 0.875696 0.557365 0.245 Uiso 0.755(7) 1 calc R U P A 1
H57C H 1.501135 0.943105 0.574094 0.245 Uiso 0.755(7) 1 calc R U P A 1
C115 C 0.9394(6) 0.3991(4) 1.1442(3) 0.1011(15) Uani 0.543(5) 1 d D U P B 1
H11G H 0.957916 0.378129 1.118258 0.121 Uiso 0.543(5) 1 calc R U P B 1
H11H H 0.986893 0.420612 1.162432 0.121 Uiso 0.543(5) 1 calc R U P B 1
C29 C -0.0334(6) 0.8046(5) 0.9169(4) 0.213(4) Uani 1 1 d D U . . .
H29A H -0.010557 0.787383 0.891426 0.319 Uiso 1 1 calc R U . . .
H29B H -0.042309 0.849550 0.912414 0.319 Uiso 1 1 calc R U . . .
H29C H -0.085417 0.784026 0.918340 0.319 Uiso 1 1 calc R U . . .
C117 C 1.0851(9) 0.3721(7) 1.1858(6) 0.137(3) Uani 0.457(5) 1 d D U P B 2
H11I H 1.137806 0.382676 1.177512 0.206 Uiso 0.457(5) 1 calc R U P B 2
H11J H 1.066853 0.331455 1.172701 0.206 Uiso 0.457(5) 1 calc R U P B 2
H11K H 1.090889 0.370219 1.219074 0.206 Uiso 0.457(5) 1 calc R U P B 2
C123 C 1.0218(8) 0.4225(6) 1.1670(4) 0.1165(19) Uani 0.457(5) 1 d D U P B 2
H12A H 0.983854 0.419608 1.189011 0.140 Uiso 0.457(5) 1 calc R U P B 2
H12B H 1.053316 0.461143 1.175732 0.140 Uiso 0.457(5) 1 calc R U P B 2
C119 C 0.6431(7) 0.3271(5) 1.2594(3) 0.195(4) Uani 1 1 d . U . . .
H11L H 0.590115 0.346829 1.259701 0.292 Uiso 1 1 calc R U . . .
H11M H 0.685396 0.349009 1.280735 0.292 Uiso 1 1 calc R U . . .
H11N H 0.641074 0.283306 1.268553 0.292 Uiso 1 1 calc R U . . .
C121 C 1.3695(10) 0.9157(9) 0.4851(8) 0.109(3) Uani 0.245(7) 1 d D U P A 2
H12C H 1.348231 0.954436 0.496836 0.130 Uiso 0.245(7) 1 calc R U P A 2
H12D H 1.344138 0.911686 0.452518 0.130 Uiso 0.245(7) 1 calc R U P A 2
C127 C 1.4640(11) 0.9223(14) 0.4885(11) 0.142(5) Uani 0.245(7) 1 d D U P A 2
H12E H 1.475648 0.947402 0.462956 0.212 Uiso 0.245(7) 1 calc R U P A 2
H12F H 1.488345 0.880737 0.487472 0.212 Uiso 0.245(7) 1 calc R U P A 2
H12G H 1.487268 0.942746 0.517341 0.212 Uiso 0.245(7) 1 calc R U P A 2
C122 C 0.9639(5) 0.4441(7) 1.1239(4) 0.119(2) Uani 0.457(5) 1 d D U P B 2
H12H H 0.981975 0.485878 1.115610 0.143 Uiso 0.457(5) 1 calc R U P B 2
H12I H 0.970542 0.415274 1.098789 0.143 Uiso 0.457(5) 1 calc R U P B 2
C59 C 0.9074(7) 0.3511(6) 1.1734(4) 0.135(2) Uani 0.543(5) 1 d D U P B 1
H59A H 0.875574 0.317877 1.155072 0.161 Uiso 0.543(5) 1 calc R U P B 1
H59B H 0.874871 0.369820 1.194653 0.161 Uiso 0.543(5) 1 calc R U P B 1
C124 C 0.9943(8) 0.3274(8) 1.1985(6) 0.163(4) Uani 0.543(5) 1 d D U P B 1
H12J H 1.028468 0.317769 1.175824 0.244 Uiso 0.543(5) 1 calc R U P B 1
H12K H 0.987600 0.289707 1.216160 0.244 Uiso 0.543(5) 1 calc R U P B 1
H12L H 1.020514 0.360063 1.219098 0.244 Uiso 0.543(5) 1 calc R U P B 1


_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
O1 C100 1.377(4) . ?
O1 C21 1.426(4) . ?
O4 C86 1.383(4) . ?
O4 C85 1.434(5) . ?
O6 C2 1.382(4) . ?
O6 C89 1.436(5) . ?
O8 C71 1.371(4) . ?
O8 C87 1.421(5) . ?
O10 C17 1.381(4) . ?
O10 C49 1.434(5) . ?
O5 C35 1.382(4) . ?
O5 C23 1.423(5) . ?
O3 C31 1.386(4) . ?
O3 C45 1.428(5) . ?
O7 C19 1.374(4) . ?
O7 C51 1.406(6) . ?
C1 H1 0.9500 . ?
C1 C20 1.400(4) . ?
C1 C28 1.392(4) . ?
C4 C18 1.477(4) . ?
C4 C30 1.386(4) . ?
C4 C104 1.416(4) . ?
C6 H6 0.9500 . ?
C6 C10 1.394(4) . ?
C6 C16 1.382(4) . ?
C8 C34 1.461(4) . ?
C8 C76 1.407(4) . ?
C8 C80 1.409(4) . ?
C10 C38 1.459(4) . ?
C10 C66 1.422(4) . ?
C12 C24 1.421(5) . ?
C12 C15 1.436(4) . ?
C12 C63 1.397(4) . ?
C14 C58 1.481(4) . ?
C14 C70 1.411(5) . ?
C14 C67 1.382(4) . ?
C16 C28 1.484(4) . ?
C16 C54 1.418(4) . ?
C18 C46 1.417(4) . ?
C18 C62 1.388(4) . ?
C20 C22 1.454(4) . ?
C20 C44 1.413(4) . ?
C22 C106 1.407(4) . ?
C22 C112 1.413(5) . ?
C24 C74 1.419(4) . ?
C24 C114 1.396(4) . ?
C26 C84 1.418(5) . ?
C26 C88 1.428(4) . ?
C26 C63 1.403(4) . ?
C28 C60 1.410(4) . ?
C30 H30 0.9500 . ?
C30 C34 1.402(4) . ?
C32 C120 1.409(4) . ?
C32 C61 1.422(5) . ?
C32 C67 1.416(4) . ?
C34 C56 1.422(4) . ?
C36 C50 1.482(4) . ?
C36 C88 1.368(4) . ?
C36 C94 1.420(5) . ?
C38 C42 1.411(4) . ?
C38 C98 1.403(4) . ?
C40 C48 1.405(4) . ?
C40 C52 1.411(4) . ?
C40 C82 1.459(4) . ?
C42 H42 0.9500 . ?
C42 C50 1.382(4) . ?
C44 C116 1.408(4) . ?
C44 C2 1.430(5) . ?
C46 H46 0.9500 . ?
C46 C65 1.358(5) . ?
C48 H48 0.9500 . ?
C48 C102 1.386(4) . ?
C50 C33 1.401(5) . ?
C52 C108 1.402(4) . ?
C52 C35 1.443(4) . ?
C54 H54 0.9500 . ?
C54 C69 1.352(5) . ?
C56 C78 1.400(4) . ?
C56 C86 1.433(5) . ?
C58 C106 1.395(4) . ?
C58 C73 1.398(5) . ?
C60 H60 0.9500 . ?
C60 C116 1.360(5) . ?
C62 H62 0.9500 . ?
C62 C82 1.399(4) . ?
C64 C74 1.379(4) . ?
C64 C96 1.481(4) . ?
C64 C118 1.415(5) . ?
C66 C31 1.425(5) . ?
C66 C69 1.406(4) . ?
C68 C92 1.424(5) . ?
C68 C120 1.385(4) . ?
C68 C41 1.431(4) . ?
C70 H70 0.9500 . ?
C70 C81 1.363(5) . ?
C72 C102 1.480(4) . ?
C72 C110 1.374(4) . ?
C72 C37 1.412(5) . ?
C74 H74 0.9500 . ?
C76 C100 1.439(4) . ?
C76 C75 1.408(4) . ?
C78 H78 0.9500 . ?
C78 C104 1.364(5) . ?
C80 H80 0.9500 . ?
C80 C96 1.380(4) . ?
C82 C90 1.414(4) . ?
C84 C114 1.401(4) . ?
C84 C39 1.431(4) . ?
C86 C100 1.362(5) . ?
C88 H88 0.9500 . ?
C90 C65 1.415(4) . ?
C90 C17 1.432(5) . ?
C92 C110 1.418(4) . ?
C92 C77 1.403(4) . ?
C94 H94 0.9500 . ?
C94 C39 1.359(4) . ?
C96 C79 1.401(5) . ?
C98 C71 1.446(4) . ?
C98 C5 1.410(4) . ?
C102 C9 1.410(5) . ?
C104 H104 0.9500 . ?
C106 H106 0.9500 . ?
C108 H108 0.9500 . ?
C108 C9 1.365(5) . ?
C110 H110 0.9500 . ?
C112 C19 1.436(4) . ?
C112 C83 1.414(4) . ?
C114 H114 0.9500 . ?
C116 H116 0.9500 . ?
C118 H118 0.9500 . ?
C118 C15 1.362(5) . ?
C120 H120 0.9500 . ?
C15 H15 0.9500 . ?
C61 C77 1.386(4) . ?
C61 C81 1.432(4) . ?
C31 C71 1.361(5) . ?
C63 H63 0.9500 . ?
C2 C19 1.358(5) . ?
C65 H65 0.9500 . ?
C33 H33 0.9500 . ?
C33 C5 1.375(5) . ?
C67 H67 0.9500 . ?
C17 C35 1.357(5) . ?
C69 H69 0.9500 . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C73 C83 1.357(5) . ?
C37 H37 0.9500 . ?
C37 C41 1.356(5) . ?
C75 H75 0.9500 . ?
C75 C79 1.370(5) . ?
C77 H77 0.9500 . ?
C39 H39 0.9500 . ?
C79 H79 0.9500 . ?
C5 H5 0.9500 . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
O2 C3 1.339(7) . ?
O2 C25 1.455(8) . ?
C83 H83 0.9500 . ?
O9 C3 1.202(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C43 1.512(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C99 1.489(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C11 1.510(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C95 1.453(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C47 1.513(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C101 1.498(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C103 1.496(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C49 1.485(6) . ?
C91 C13 1.476(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C93 1.512(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C97 1.481(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C53 1.511(8) . ?
C3 C27 1.454(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C105 1.520(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 H99C 0.9900 . ?
C99 H99D 0.9900 . ?
C99 C113 1.554(7) . ?
C99 C121 1.493(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C107 1.535(9) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C109 1.500(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C115 1.552(6) . ?
C51 C122 1.530(7) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C111 1.446(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C55 1.483(9) . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C7 1.463(8) . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C109 H10H 0.9900 . ?
C109 H10I 0.9900 . ?
C109 C119 1.561(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C29 1.416(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C57 1.517(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C115 C59 1.504(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 C123 1.542(6) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C123 C122 1.534(7) . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C127 1.567(10) . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C127 H12G 0.9800 . ?
C122 H12H 0.9900 . ?
C122 H12I 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C124 1.591(9) . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?

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
C100 O1 C21 114.3(3) . . ?
C86 O4 C85 112.3(3) . . ?
C2 O6 C89 113.4(3) . . ?
C71 O8 C87 116.2(3) . . ?
C17 O10 C49 114.9(3) . . ?
C35 O5 C23 114.3(3) . . ?
C31 O3 C45 113.7(3) . . ?
C19 O7 C51 116.1(3) . . ?
C20 C1 H1 118.9 . . ?
C28 C1 H1 118.9 . . ?
C28 C1 C20 122.2(3) . . ?
C30 C4 C18 121.9(3) . . ?
C30 C4 C104 117.9(3) . . ?
C104 C4 C18 120.2(3) . . ?
C10 C6 H6 118.9 . . ?
C16 C6 H6 118.9 . . ?
C16 C6 C10 122.3(3) . . ?
C76 C8 C34 118.8(3) . . ?
C76 C8 C80 118.4(3) . . ?
C80 C8 C34 122.8(3) . . ?
C6 C10 C38 123.1(3) . . ?
C6 C10 C66 118.5(3) . . ?
C66 C10 C38 118.4(3) . . ?
C24 C12 C15 118.0(3) . . ?
C63 C12 C24 119.5(3) . . ?
C63 C12 C15 122.5(3) . . ?
C70 C14 C58 120.0(3) . . ?
C67 C14 C58 121.2(3) . . ?
C67 C14 C70 118.7(3) . . ?
C6 C16 C28 121.8(3) . . ?
C6 C16 C54 118.0(3) . . ?
C54 C16 C28 120.1(3) . . ?
C46 C18 C4 120.5(3) . . ?
C62 C18 C4 121.9(3) . . ?
C62 C18 C46 117.5(3) . . ?
C1 C20 C22 122.8(3) . . ?
C1 C20 C44 118.5(3) . . ?
C44 C20 C22 118.7(3) . . ?
C106 C22 C20 122.7(3) . . ?
C106 C22 C112 118.2(3) . . ?
C112 C22 C20 119.1(3) . . ?
C74 C24 C12 119.1(3) . . ?
C114 C24 C12 119.1(3) . . ?
C114 C24 C74 121.7(3) . . ?
C84 C26 C88 119.1(3) . . ?
C63 C26 C84 118.7(3) . . ?
C63 C26 C88 122.2(3) . . ?
C1 C28 C16 122.1(3) . . ?
C1 C28 C60 117.9(3) . . ?
C60 C28 C16 120.0(3) . . ?
C4 C30 H30 118.8 . . ?
C4 C30 C34 122.4(3) . . ?
C34 C30 H30 118.8 . . ?
C120 C32 C61 118.4(3) . . ?
C120 C32 C67 122.1(3) . . ?
C67 C32 C61 119.5(3) . . ?
C30 C34 C8 122.7(3) . . ?
C30 C34 C56 118.1(3) . . ?
C56 C34 C8 119.1(3) . . ?
C88 C36 C50 121.3(3) . . ?
C88 C36 C94 118.5(3) . . ?
C94 C36 C50 120.2(3) . . ?
C42 C38 C10 122.5(3) . . ?
C98 C38 C10 119.4(3) . . ?
C98 C38 C42 118.1(3) . . ?
C48 C40 C52 118.1(3) . . ?
C48 C40 C82 122.8(3) . . ?
C52 C40 C82 119.1(3) . . ?
C38 C42 H42 118.7 . . ?
C50 C42 C38 122.6(3) . . ?
C50 C42 H42 118.7 . . ?
C20 C44 C2 120.1(3) . . ?
C116 C44 C20 119.1(3) . . ?
C116 C44 C2 120.7(3) . . ?
C18 C46 H46 119.4 . . ?
C65 C46 C18 121.2(3) . . ?
C65 C46 H46 119.4 . . ?
C40 C48 H48 118.9 . . ?
C102 C48 C40 122.2(3) . . ?
C102 C48 H48 118.9 . . ?
C42 C50 C36 121.4(3) . . ?
C42 C50 C33 118.3(3) . . ?
C33 C50 C36 120.3(3) . . ?
C40 C52 C35 119.7(3) . . ?
C108 C52 C40 119.4(3) . . ?
C108 C52 C35 120.8(3) . . ?
C16 C54 H54 119.5 . . ?
C69 C54 C16 121.0(3) . . ?
C69 C54 H54 119.5 . . ?
C34 C56 C86 119.9(3) . . ?
C78 C56 C34 119.5(3) . . ?
C78 C56 C86 120.6(3) . . ?
C106 C58 C14 120.7(3) . . ?
C106 C58 C73 118.8(3) . . ?
C73 C58 C14 120.5(3) . . ?
C28 C60 H60 119.4 . . ?
C116 C60 C28 121.1(3) . . ?
C116 C60 H60 119.4 . . ?
C18 C62 H62 118.6 . . ?
C18 C62 C82 122.7(3) . . ?
C82 C62 H62 118.6 . . ?
C74 C64 C96 121.1(3) . . ?
C74 C64 C118 118.0(3) . . ?
C118 C64 C96 120.8(3) . . ?
C10 C66 C31 120.3(3) . . ?
C69 C66 C10 118.8(3) . . ?
C69 C66 C31 120.9(3) . . ?
C92 C68 C41 117.9(3) . . ?
C120 C68 C92 119.6(3) . . ?
C120 C68 C41 122.5(3) . . ?
C14 C70 H70 119.4 . . ?
C81 C70 C14 121.2(3) . . ?
C81 C70 H70 119.4 . . ?
C110 C72 C102 121.2(3) . . ?
C110 C72 C37 118.7(3) . . ?
C37 C72 C102 120.1(3) . . ?
C24 C74 H74 118.9 . . ?
C64 C74 C24 122.2(3) . . ?
C64 C74 H74 118.9 . . ?
C8 C76 C100 120.3(3) . . ?
C8 C76 C75 119.3(3) . . ?
C75 C76 C100 120.4(3) . . ?
C56 C78 H78 119.6 . . ?
C104 C78 C56 120.9(3) . . ?
C104 C78 H78 119.6 . . ?
C8 C80 H80 119.1 . . ?
C96 C80 C8 121.8(3) . . ?
C96 C80 H80 119.1 . . ?
C62 C82 C40 122.6(3) . . ?
C62 C82 C90 118.5(3) . . ?
C90 C82 C40 118.9(3) . . ?
C26 C84 C39 117.9(3) . . ?
C114 C84 C26 119.8(3) . . ?
C114 C84 C39 122.3(3) . . ?
O4 C86 C56 118.1(3) . . ?
C100 C86 O4 121.0(3) . . ?
C100 C86 C56 120.8(3) . . ?
C26 C88 H88 119.1 . . ?
C36 C88 C26 121.8(3) . . ?
C36 C88 H88 119.1 . . ?
C82 C90 C65 118.8(3) . . ?
C82 C90 C17 120.2(3) . . ?
C65 C90 C17 121.0(3) . . ?
C110 C92 C68 118.8(3) . . ?
C77 C92 C68 118.7(3) . . ?
C77 C92 C110 122.4(3) . . ?
C36 C94 H94 119.3 . . ?
C39 C94 C36 121.5(3) . . ?
C39 C94 H94 119.3 . . ?
C80 C96 C64 121.7(3) . . ?
C80 C96 C79 118.9(3) . . ?
C79 C96 C64 119.4(3) . . ?
C38 C98 C71 120.3(3) . . ?
C38 C98 C5 119.4(3) . . ?
C5 C98 C71 120.3(3) . . ?
O1 C100 C76 118.0(3) . . ?
C86 C100 O1 121.0(3) . . ?
C86 C100 C76 120.8(3) . . ?
C48 C102 C72 121.5(3) . . ?
C48 C102 C9 118.3(3) . . ?
C9 C102 C72 120.2(3) . . ?
C4 C104 H104 119.4 . . ?
C78 C104 C4 121.2(3) . . ?
C78 C104 H104 119.4 . . ?
C22 C106 H106 119.1 . . ?
C58 C106 C22 121.8(3) . . ?
C58 C106 H106 119.1 . . ?
C52 C108 H108 119.4 . . ?
C9 C108 C52 121.2(3) . . ?
C9 C108 H108 119.4 . . ?
C72 C110 C92 122.0(3) . . ?
C72 C110 H110 119.0 . . ?
C92 C110 H110 119.0 . . ?
C22 C112 C19 119.9(3) . . ?
C22 C112 C83 118.9(3) . . ?
C83 C112 C19 121.1(3) . . ?
C24 C114 C84 121.3(3) . . ?
C24 C114 H114 119.4 . . ?
C84 C114 H114 119.4 . . ?
C44 C116 H116 119.4 . . ?
C60 C116 C44 121.1(3) . . ?
C60 C116 H116 119.4 . . ?
C64 C118 H118 119.0 . . ?
C15 C118 C64 122.0(3) . . ?
C15 C118 H118 119.0 . . ?
C32 C120 H120 119.1 . . ?
C68 C120 C32 121.8(3) . . ?
C68 C120 H120 119.1 . . ?
C12 C15 H15 119.7 . . ?
C118 C15 C12 120.7(3) . . ?
C118 C15 H15 119.7 . . ?
C32 C61 C81 117.5(3) . . ?
C77 C61 C32 119.9(3) . . ?
C77 C61 C81 122.6(3) . . ?
O3 C31 C66 118.0(3) . . ?
C71 C31 O3 120.7(3) . . ?
C71 C31 C66 121.3(3) . . ?
C12 C63 C26 121.6(3) . . ?
C12 C63 H63 119.2 . . ?
C26 C63 H63 119.2 . . ?
O6 C2 C44 118.0(3) . . ?
C19 C2 O6 121.1(3) . . ?
C19 C2 C44 120.9(3) . . ?
C46 C65 C90 121.2(3) . . ?
C46 C65 H65 119.4 . . ?
C90 C65 H65 119.4 . . ?
C50 C33 H33 119.6 . . ?
C5 C33 C50 120.8(3) . . ?
C5 C33 H33 119.6 . . ?
C14 C67 C32 121.6(3) . . ?
C14 C67 H67 119.2 . . ?
C32 C67 H67 119.2 . . ?
O10 C17 C90 116.7(3) . . ?
C35 C17 O10 122.5(3) . . ?
C35 C17 C90 120.7(3) . . ?
C54 C69 C66 121.2(3) . . ?
C54 C69 H69 119.4 . . ?
C66 C69 H69 119.4 . . ?
O5 C35 C52 116.3(3) . . ?
C17 C35 O5 122.7(3) . . ?
C17 C35 C52 120.9(3) . . ?
O8 C71 C98 118.0(3) . . ?
C31 C71 O8 121.9(3) . . ?
C31 C71 C98 120.1(3) . . ?
C102 C9 H9 119.7 . . ?
C108 C9 C102 120.6(3) . . ?
C108 C9 H9 119.7 . . ?
C58 C73 H73 119.7 . . ?
C83 C73 C58 120.6(3) . . ?
C83 C73 H73 119.7 . . ?
C72 C37 H37 119.4 . . ?
C41 C37 C72 121.3(3) . . ?
C41 C37 H37 119.4 . . ?
C76 C75 H75 119.5 . . ?
C79 C75 C76 120.9(3) . . ?
C79 C75 H75 119.5 . . ?
O7 C19 C112 116.8(3) . . ?
C2 C19 O7 122.5(3) . . ?
C2 C19 C112 120.6(3) . . ?
C92 C77 H77 119.2 . . ?
C61 C77 C92 121.6(3) . . ?
C61 C77 H77 119.2 . . ?
C84 C39 H39 119.4 . . ?
C94 C39 C84 121.1(3) . . ?
C94 C39 H39 119.4 . . ?
C96 C79 H79 119.7 . . ?
C75 C79 C96 120.6(3) . . ?
C75 C79 H79 119.7 . . ?
C98 C5 H5 119.6 . . ?
C33 C5 C98 120.9(3) . . ?
C33 C5 H5 119.6 . . ?
C70 C81 C61 121.4(3) . . ?
C70 C81 H81 119.3 . . ?
C61 C81 H81 119.3 . . ?
C68 C41 H41 119.3 . . ?
C37 C41 C68 121.3(3) . . ?
C37 C41 H41 119.3 . . ?
C3 O2 C25 115.9(6) . . ?
C112 C83 H83 119.2 . . ?
C73 C83 C112 121.6(3) . . ?
C73 C83 H83 119.2 . . ?
O1 C21 H21A 110.1 . . ?
O1 C21 H21B 110.1 . . ?
O1 C21 C43 107.9(3) . . ?
H21A C21 H21B 108.4 . . ?
C43 C21 H21A 110.1 . . ?
C43 C21 H21B 110.1 . . ?
O4 C85 H85A 109.8 . . ?
O4 C85 H85B 109.8 . . ?
O4 C85 C99 109.3(4) . . ?
H85A C85 H85B 108.3 . . ?
C99 C85 H85A 109.8 . . ?
C99 C85 H85B 109.8 . . ?
C21 C43 H43A 108.8 . . ?
C21 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C11 C43 C21 113.8(4) . . ?
C11 C43 H43A 108.8 . . ?
C11 C43 H43B 108.8 . . ?
O8 C87 H87A 109.9 . . ?
O8 C87 H87B 109.9 . . ?
O8 C87 C95 109.1(4) . . ?
H87A C87 H87B 108.3 . . ?
C95 C87 H87A 109.9 . . ?
C95 C87 H87B 109.9 . . ?
C43 C11 H11A 108.8 . . ?
C43 C11 H11B 108.8 . . ?
C43 C11 C47 113.8(4) . . ?
H11A C11 H11B 107.7 . . ?
C47 C11 H11A 108.8 . . ?
C47 C11 H11B 108.8 . . ?
O6 C89 H89A 110.1 . . ?
O6 C89 H89B 110.1 . . ?
O6 C89 C101 107.9(3) . . ?
H89A C89 H89B 108.4 . . ?
C101 C89 H89A 110.1 . . ?
C101 C89 H89B 110.1 . . ?
O3 C45 H45A 109.8 . . ?
O3 C45 H45B 109.8 . . ?
O3 C45 C103 109.4(4) . . ?
H45A C45 H45B 108.2 . . ?
C103 C45 H45A 109.8 . . ?
C103 C45 H45B 109.8 . . ?
H91A C91 H91B 107.9 . . ?
C49 C91 H91A 109.3 . . ?
C49 C91 H91B 109.3 . . ?
C13 C91 H91A 109.3 . . ?
C13 C91 H91B 109.3 . . ?
C13 C91 C49 111.7(4) . . ?
O5 C23 H23A 110.1 . . ?
O5 C23 H23B 110.1 . . ?
O5 C23 C93 108.1(4) . . ?
H23A C23 H23B 108.4 . . ?
C93 C23 H23A 110.1 . . ?
C93 C23 H23B 110.1 . . ?
C23 C93 H93A 108.7 . . ?
C23 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C97 C93 C23 114.2(4) . . ?
C97 C93 H93A 108.7 . . ?
C97 C93 H93B 108.7 . . ?
C11 C47 H47A 109.5 . . ?
C11 C47 H47B 109.5 . . ?
C11 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C87 C95 H95A 108.8 . . ?
C87 C95 H95B 108.8 . . ?
C87 C95 C53 113.7(5) . . ?
H95A C95 H95B 107.7 . . ?
C53 C95 H95A 108.8 . . ?
C53 C95 H95B 108.8 . . ?
O2 C3 C27 113.4(8) . . ?
O9 C3 O2 123.0(7) . . ?
O9 C3 C27 123.6(7) . . ?
C93 C97 H97A 109.1 . . ?
C93 C97 H97B 109.1 . . ?
C93 C97 C105 112.6(5) . . ?
H97A C97 H97B 107.8 . . ?
C105 C97 H97A 109.1 . . ?
C105 C97 H97B 109.1 . . ?
O10 C49 C91 110.3(4) . . ?
O10 C49 H49A 109.6 . . ?
O10 C49 H49B 109.6 . . ?
C91 C49 H49A 109.6 . . ?
C91 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C85 C99 H99A 110.6 . . ?
C85 C99 H99B 110.6 . . ?
C85 C99 H99C 105.5 . . ?
C85 C99 H99D 105.5 . . ?
C85 C99 C113 105.5(5) . . ?
C85 C99 C121 127.3(8) . . ?
H99A C99 H99B 108.8 . . ?
H99C C99 H99D 106.1 . . ?
C113 C99 H99A 110.6 . . ?
C113 C99 H99B 110.6 . . ?
C121 C99 H99C 105.5 . . ?
C121 C99 H99D 105.5 . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 C107 105.7(6) . . ?
H25A C25 H25B 108.7 . . ?
C107 C25 H25A 110.6 . . ?
C107 C25 H25B 110.6 . . ?
C89 C101 H10A 109.4 . . ?
C89 C101 H10B 109.4 . . ?
C89 C101 C109 111.1(4) . . ?
H10A C101 H10B 108.0 . . ?
C109 C101 H10A 109.4 . . ?
C109 C101 H10B 109.4 . . ?
O7 C51 H51A 110.6 . . ?
O7 C51 H51B 110.6 . . ?
O7 C51 H51C 107.9 . . ?
O7 C51 H51D 107.9 . . ?
O7 C51 C115 105.9(5) . . ?
O7 C51 C122 117.4(7) . . ?
H51A C51 H51B 108.7 . . ?
H51C C51 H51D 107.2 . . ?
C115 C51 H51A 110.6 . . ?
C115 C51 H51B 110.6 . . ?
C122 C51 H51C 107.9 . . ?
C122 C51 H51D 107.9 . . ?
C45 C103 H10C 108.3 . . ?
C45 C103 H10D 108.3 . . ?
H10C C103 H10D 107.4 . . ?
C111 C103 C45 115.9(6) . . ?
C111 C103 H10C 108.3 . . ?
C111 C103 H10D 108.3 . . ?
C91 C13 H13A 109.5 . . ?
C91 C13 H13B 109.5 . . ?
C91 C13 C55 110.5(6) . . ?
H13A C13 H13B 108.1 . . ?
C55 C13 H13A 109.5 . . ?
C55 C13 H13B 109.5 . . ?
C97 C105 H10E 109.5 . . ?
C97 C105 H10F 109.5 . . ?
C97 C105 H10G 109.5 . . ?
H10E C105 H10F 109.5 . . ?
H10E C105 H10G 109.5 . . ?
H10F C105 H10G 109.5 . . ?
C95 C53 H53A 108.1 . . ?
C95 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
C7 C53 C95 116.8(6) . . ?
C7 C53 H53A 108.1 . . ?
C7 C53 H53B 108.1 . . ?
C25 C107 H10J 109.5 . . ?
C25 C107 H10K 109.5 . . ?
C25 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C3 C27 H27A 109.5 . . ?
C3 C27 H27B 109.5 . . ?
C3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C101 C109 H10H 109.2 . . ?
C101 C109 H10I 109.2 . . ?
C101 C109 C119 112.0(6) . . ?
H10H C109 H10I 107.9 . . ?
C119 C109 H10H 109.2 . . ?
C119 C109 H10I 109.2 . . ?
C13 C55 H55A 109.5 . . ?
C13 C55 H55B 109.5 . . ?
C13 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C103 C111 H11C 108.4 . . ?
C103 C111 H11D 108.4 . . ?
H11C C111 H11D 107.4 . . ?
C29 C111 C103 115.6(8) . . ?
C29 C111 H11C 108.4 . . ?
C29 C111 H11D 108.4 . . ?
C53 C7 H7A 109.5 . . ?
C53 C7 H7B 109.5 . . ?
C53 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C99 C113 H11E 107.1 . . ?
C99 C113 H11F 107.1 . . ?
H11E C113 H11F 106.8 . . ?
C57 C113 C99 120.7(8) . . ?
C57 C113 H11E 107.1 . . ?
C57 C113 H11F 107.1 . . ?
C113 C57 H57A 109.5 . . ?
C113 C57 H57B 109.5 . . ?
C113 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C115 H11G 109.4 . . ?
C51 C115 H11H 109.4 . . ?
H11G C115 H11H 108.0 . . ?
C59 C115 C51 111.2(8) . . ?
C59 C115 H11G 109.4 . . ?
C59 C115 H11H 109.4 . . ?
C111 C29 H29A 109.5 . . ?
C111 C29 H29B 109.5 . . ?
C111 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H11I C117 H11J 109.5 . . ?
H11I C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C123 C117 H11I 109.5 . . ?
C123 C117 H11J 109.5 . . ?
C123 C117 H11K 109.5 . . ?
C117 C123 H12A 101.1 . . ?
C117 C123 H12B 101.1 . . ?
H12A C123 H12B 104.5 . . ?
C122 C123 C117 143.3(13) . . ?
C122 C123 H12A 101.1 . . ?
C122 C123 H12B 101.1 . . ?
C109 C119 H11L 109.5 . . ?
C109 C119 H11M 109.5 . . ?
C109 C119 H11N 109.5 . . ?
H11L C119 H11M 109.5 . . ?
H11L C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C99 C121 H12C 108.7 . . ?
C99 C121 H12D 108.7 . . ?
C99 C121 C127 114.1(10) . . ?
H12C C121 H12D 107.6 . . ?
C127 C121 H12C 108.7 . . ?
C127 C121 H12D 108.7 . . ?
C121 C127 H12E 109.5 . . ?
C121 C127 H12F 109.5 . . ?
C121 C127 H12G 109.5 . . ?
H12E C127 H12F 109.5 . . ?
H12E C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
C51 C122 C123 117.7(9) . . ?
C51 C122 H12H 107.9 . . ?
C51 C122 H12I 107.9 . . ?
C123 C122 H12H 107.9 . . ?
C123 C122 H12I 107.9 . . ?
H12H C122 H12I 107.2 . . ?
C115 C59 H59A 112.6 . . ?
C115 C59 H59B 112.6 . . ?
C115 C59 C124 95.9(9) . . ?
H59A C59 H59B 110.1 . . ?
C124 C59 H59A 112.6 . . ?
C124 C59 H59B 112.6 . . ?
C59 C124 H12J 109.5 . . ?
C59 C124 H12K 109.5 . . ?
C59 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?

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
O1 C21 C43 C11 61.2(5) . . . . ?
O4 C86 C100 O1 4.4(5) . . . . ?
O4 C86 C100 C76 179.4(3) . . . . ?
O4 C85 C99 C113 -79.2(6) . . . . ?
O4 C85 C99 C121 -178.7(15) . . . . ?
O6 C2 C19 O7 0.7(5) . . . . ?
O6 C2 C19 C112 176.2(3) . . . . ?
O6 C89 C101 C109 -174.5(6) . . . . ?
O8 C87 C95 C53 -63.2(6) . . . . ?
O10 C17 C35 O5 1.4(5) . . . . ?
O10 C17 C35 C52 176.8(3) . . . . ?
O5 C23 C93 C97 61.5(6) . . . . ?
O3 C31 C71 O8 -5.8(5) . . . . ?
O3 C31 C71 C98 177.3(3) . . . . ?
O3 C45 C103 C111 69.1(7) . . . . ?
O7 C51 C115 C59 -74.5(10) . . . . ?
O7 C51 C122 C123 -128.4(11) . . . . ?
C1 C20 C22 C106 -10.5(5) . . . . ?
C1 C20 C22 C112 170.6(3) . . . . ?
C1 C20 C44 C116 2.1(4) . . . . ?
C1 C20 C44 C2 -174.8(3) . . . . ?
C1 C28 C60 C116 1.4(5) . . . . ?
C4 C18 C46 C65 179.7(3) . . . . ?
C4 C18 C62 C82 179.9(3) . . . . ?
C4 C30 C34 C8 -177.4(3) . . . . ?
C4 C30 C34 C56 -0.8(4) . . . . ?
C6 C10 C38 C42 -7.0(5) . . . . ?
C6 C10 C38 C98 173.3(3) . . . . ?
C6 C10 C66 C31 -175.0(3) . . . . ?
C6 C10 C66 C69 3.3(4) . . . . ?
C6 C16 C28 C1 -25.6(4) . . . . ?
C6 C16 C28 C60 153.6(3) . . . . ?
C6 C16 C54 C69 2.1(5) . . . . ?
C8 C34 C56 C78 -179.4(3) . . . . ?
C8 C34 C56 C86 2.1(4) . . . . ?
C8 C76 C100 O1 175.4(3) . . . . ?
C8 C76 C100 C86 0.2(5) . . . . ?
C8 C76 C75 C79 -2.0(5) . . . . ?
C8 C80 C96 C64 178.1(3) . . . . ?
C8 C80 C96 C79 -0.7(5) . . . . ?
C10 C6 C16 C28 178.5(3) . . . . ?
C10 C6 C16 C54 -1.9(4) . . . . ?
C10 C38 C42 C50 -180.0(3) . . . . ?
C10 C38 C98 C71 2.7(5) . . . . ?
C10 C38 C98 C5 -179.5(3) . . . . ?
C10 C66 C31 O3 179.9(3) . . . . ?
C10 C66 C31 C71 0.7(5) . . . . ?
C10 C66 C69 C54 -3.1(5) . . . . ?
C12 C24 C74 C64 -0.6(5) . . . . ?
C12 C24 C114 C84 0.4(5) . . . . ?
C14 C58 C106 C22 176.0(3) . . . . ?
C14 C58 C73 C83 -176.0(3) . . . . ?
C14 C70 C81 C61 -1.0(5) . . . . ?
C16 C6 C10 C38 -179.5(3) . . . . ?
C16 C6 C10 C66 -0.8(4) . . . . ?
C16 C28 C60 C116 -177.8(3) . . . . ?
C16 C54 C69 C66 0.4(5) . . . . ?
C18 C4 C30 C34 174.9(3) . . . . ?
C18 C4 C104 C78 -174.6(3) . . . . ?
C18 C46 C65 C90 0.4(5) . . . . ?
C18 C62 C82 C40 -179.1(3) . . . . ?
C18 C62 C82 C90 0.4(5) . . . . ?
C20 C1 C28 C16 176.9(3) . . . . ?
C20 C1 C28 C60 -2.3(4) . . . . ?
C20 C22 C106 C58 -179.3(3) . . . . ?
C20 C22 C112 C19 5.2(5) . . . . ?
C20 C22 C112 C83 -178.3(3) . . . . ?
C20 C44 C116 C60 -3.0(5) . . . . ?
C20 C44 C2 O6 -179.2(3) . . . . ?
C20 C44 C2 C19 3.3(5) . . . . ?
C22 C20 C44 C116 -179.1(3) . . . . ?
C22 C20 C44 C2 4.0(4) . . . . ?
C22 C112 C19 O7 177.8(3) . . . . ?
C22 C112 C19 C2 2.1(5) . . . . ?
C22 C112 C83 C73 -2.9(5) . . . . ?
C24 C12 C15 C118 0.3(5) . . . . ?
C24 C12 C63 C26 -0.9(4) . . . . ?
C26 C84 C114 C24 -0.5(5) . . . . ?
C26 C84 C39 C94 1.0(5) . . . . ?
C28 C1 C20 C22 -178.2(3) . . . . ?
C28 C1 C20 C44 0.6(4) . . . . ?
C28 C16 C54 C69 -178.2(3) . . . . ?
C28 C60 C116 C44 1.3(5) . . . . ?
C30 C4 C18 C46 153.5(3) . . . . ?
C30 C4 C18 C62 -27.9(5) . . . . ?
C30 C4 C104 C78 2.7(5) . . . . ?
C30 C34 C56 C78 3.8(4) . . . . ?
C30 C34 C56 C86 -174.7(3) . . . . ?
C32 C61 C77 C92 -0.8(5) . . . . ?
C32 C61 C81 C70 -0.4(5) . . . . ?
C34 C8 C76 C100 4.4(4) . . . . ?
C34 C8 C76 C75 -178.3(3) . . . . ?
C34 C8 C80 C96 179.7(3) . . . . ?
C34 C56 C78 C104 -3.6(5) . . . . ?
C34 C56 C86 O4 179.5(3) . . . . ?
C34 C56 C86 C100 2.5(5) . . . . ?
C36 C50 C33 C5 -178.9(3) . . . . ?
C36 C94 C39 C84 -0.6(5) . . . . ?
C38 C10 C66 C31 3.7(4) . . . . ?
C38 C10 C66 C69 -178.0(3) . . . . ?
C38 C42 C50 C36 179.0(3) . . . . ?
C38 C42 C50 C33 -0.4(5) . . . . ?
C38 C98 C71 O8 -175.3(3) . . . . ?
C38 C98 C71 C31 1.7(5) . . . . ?
C38 C98 C5 C33 -0.7(5) . . . . ?
C40 C48 C102 C72 178.7(3) . . . . ?
C40 C48 C102 C9 -0.8(5) . . . . ?
C40 C52 C108 C9 -2.1(5) . . . . ?
C40 C52 C35 O5 176.2(3) . . . . ?
C40 C52 C35 C17 0.6(5) . . . . ?
C40 C82 C90 C65 -179.4(3) . . . . ?
C40 C82 C90 C17 1.7(5) . . . . ?
C42 C38 C98 C71 -177.0(3) . . . . ?
C42 C38 C98 C5 0.7(5) . . . . ?
C42 C50 C33 C5 0.5(5) . . . . ?
C44 C20 C22 C106 170.7(3) . . . . ?
C44 C20 C22 C112 -8.1(4) . . . . ?
C44 C2 C19 O7 178.1(3) . . . . ?
C44 C2 C19 C112 -6.4(5) . . . . ?
C46 C18 C62 C82 -1.5(5) . . . . ?
C48 C40 C52 C108 3.8(5) . . . . ?
C48 C40 C52 C35 -172.5(3) . . . . ?
C48 C40 C82 C62 -9.1(5) . . . . ?
C48 C40 C82 C90 171.4(3) . . . . ?
C48 C102 C9 C108 2.6(5) . . . . ?
C50 C36 C88 C26 179.6(3) . . . . ?
C50 C36 C94 C39 -179.4(3) . . . . ?
C50 C33 C5 C98 0.0(5) . . . . ?
C52 C40 C48 C102 -2.4(5) . . . . ?
C52 C40 C82 C62 172.8(3) . . . . ?
C52 C40 C82 C90 -6.7(4) . . . . ?
C52 C108 C9 C102 -1.1(5) . . . . ?
C54 C16 C28 C1 154.7(3) . . . . ?
C54 C16 C28 C60 -26.1(4) . . . . ?
C56 C78 C104 C4 0.3(5) . . . . ?
C56 C86 C100 O1 -178.8(3) . . . . ?
C56 C86 C100 C76 -3.7(5) . . . . ?
C58 C14 C70 C81 -176.8(3) . . . . ?
C58 C14 C67 C32 177.9(3) . . . . ?
C58 C73 C83 C112 0.4(5) . . . . ?
C62 C18 C46 C65 1.0(5) . . . . ?
C62 C82 C90 C65 1.1(5) . . . . ?
C62 C82 C90 C17 -177.9(3) . . . . ?
C64 C96 C79 C75 -176.5(3) . . . . ?
C64 C118 C15 C12 -0.8(5) . . . . ?
C66 C10 C38 C42 174.4(3) . . . . ?
C66 C10 C38 C98 -5.4(4) . . . . ?
C66 C31 C71 O8 173.4(3) . . . . ?
C66 C31 C71 C98 -3.5(5) . . . . ?
C68 C92 C110 C72 -0.6(5) . . . . ?
C68 C92 C77 C61 -0.1(5) . . . . ?
C70 C14 C58 C106 -34.8(4) . . . . ?
C70 C14 C58 C73 143.1(3) . . . . ?
C70 C14 C67 C32 -0.2(5) . . . . ?
C72 C102 C9 C108 -176.9(3) . . . . ?
C72 C37 C41 C68 -0.8(5) . . . . ?
C74 C24 C114 C84 179.9(3) . . . . ?
C74 C64 C96 C80 142.8(3) . . . . ?
C74 C64 C96 C79 -38.3(5) . . . . ?
C74 C64 C118 C15 0.6(5) . . . . ?
C76 C8 C34 C30 171.1(3) . . . . ?
C76 C8 C34 C56 -5.5(4) . . . . ?
C76 C8 C80 C96 -2.2(5) . . . . ?
C76 C75 C79 C96 -1.0(5) . . . . ?
C78 C56 C86 O4 1.0(4) . . . . ?
C78 C56 C86 C100 -175.9(3) . . . . ?
C80 C8 C34 C30 -10.8(5) . . . . ?
C80 C8 C34 C56 172.6(3) . . . . ?
C80 C8 C76 C100 -173.8(3) . . . . ?
C80 C8 C76 C75 3.6(5) . . . . ?
C80 C96 C79 C75 2.3(5) . . . . ?
C82 C40 C48 C102 179.4(3) . . . . ?
C82 C40 C52 C108 -177.9(3) . . . . ?
C82 C40 C52 C35 5.7(5) . . . . ?
C82 C90 C65 C46 -1.5(5) . . . . ?
C82 C90 C17 O10 -177.8(3) . . . . ?
C82 C90 C17 C35 4.7(5) . . . . ?
C84 C26 C88 C36 0.0(4) . . . . ?
C84 C26 C63 C12 0.8(4) . . . . ?
C86 O4 C85 C99 174.4(4) . . . . ?
C86 C56 C78 C104 174.8(3) . . . . ?
C88 C26 C84 C114 179.9(3) . . . . ?
C88 C26 C84 C39 -0.7(4) . . . . ?
C88 C26 C63 C12 -179.2(3) . . . . ?
C88 C36 C50 C42 144.7(3) . . . . ?
C88 C36 C50 C33 -35.9(5) . . . . ?
C88 C36 C94 C39 -0.1(5) . . . . ?
C90 C17 C35 O5 178.8(3) . . . . ?
C90 C17 C35 C52 -5.8(5) . . . . ?
C92 C68 C120 C32 -1.1(5) . . . . ?
C92 C68 C41 C37 0.6(5) . . . . ?
C94 C36 C50 C42 -36.1(4) . . . . ?
C94 C36 C50 C33 143.3(3) . . . . ?
C94 C36 C88 C26 0.3(4) . . . . ?
C96 C64 C74 C24 177.8(3) . . . . ?
C96 C64 C118 C15 -177.1(3) . . . . ?
C98 C38 C42 C50 -0.2(5) . . . . ?
C100 O1 C21 C43 -170.7(3) . . . . ?
C100 C76 C75 C79 175.3(3) . . . . ?
C102 C72 C110 C92 179.9(3) . . . . ?
C102 C72 C37 C41 -179.1(3) . . . . ?
C104 C4 C18 C46 -29.3(4) . . . . ?
C104 C4 C18 C62 149.3(3) . . . . ?
C104 C4 C30 C34 -2.4(4) . . . . ?
C106 C22 C112 C19 -173.7(3) . . . . ?
C106 C22 C112 C83 2.8(5) . . . . ?
C106 C58 C73 C83 2.1(5) . . . . ?
C108 C52 C35 O5 0.0(5) . . . . ?
C108 C52 C35 C17 -175.7(3) . . . . ?
C110 C72 C102 C48 142.4(3) . . . . ?
C110 C72 C102 C9 -38.1(5) . . . . ?
C110 C72 C37 C41 0.3(5) . . . . ?
C110 C92 C77 C61 -179.5(3) . . . . ?
C112 C22 C106 C58 -0.4(5) . . . . ?
C114 C24 C74 C64 179.9(3) . . . . ?
C114 C84 C39 C94 -179.7(3) . . . . ?
C116 C44 C2 O6 3.9(5) . . . . ?
C116 C44 C2 C19 -173.6(3) . . . . ?
C118 C64 C74 C24 0.1(5) . . . . ?
C118 C64 C96 C80 -39.5(5) . . . . ?
C118 C64 C96 C79 139.4(3) . . . . ?
C120 C32 C61 C77 0.8(4) . . . . ?
C120 C32 C61 C81 -179.2(3) . . . . ?
C120 C32 C67 C14 179.5(3) . . . . ?
C120 C68 C92 C110 -179.6(3) . . . . ?
C120 C68 C92 C77 1.1(4) . . . . ?
C120 C68 C41 C37 -179.7(3) . . . . ?
C15 C12 C24 C74 0.4(4) . . . . ?
C15 C12 C24 C114 179.9(3) . . . . ?
C15 C12 C63 C26 179.5(3) . . . . ?
C61 C32 C120 C68 0.2(5) . . . . ?
C61 C32 C67 C14 -1.2(5) . . . . ?
C31 O3 C45 C103 171.0(4) . . . . ?
C31 C66 C69 C54 175.1(3) . . . . ?
C63 C12 C24 C74 -179.2(3) . . . . ?
C63 C12 C24 C114 0.3(4) . . . . ?
C63 C12 C15 C118 179.9(3) . . . . ?
C63 C26 C84 C114 -0.1(4) . . . . ?
C63 C26 C84 C39 179.3(3) . . . . ?
C63 C26 C88 C36 -179.9(3) . . . . ?
C2 O6 C89 C101 179.5(4) . . . . ?
C2 C44 C116 C60 173.8(3) . . . . ?
C65 C90 C17 O10 3.3(5) . . . . ?
C65 C90 C17 C35 -174.2(3) . . . . ?
C67 C14 C58 C106 147.1(3) . . . . ?
C67 C14 C58 C73 -35.0(5) . . . . ?
C67 C14 C70 C81 1.3(5) . . . . ?
C67 C32 C120 C68 179.5(3) . . . . ?
C67 C32 C61 C77 -178.6(3) . . . . ?
C67 C32 C61 C81 1.4(4) . . . . ?
C17 O10 C49 C91 -151.1(4) . . . . ?
C17 C90 C65 C46 177.4(3) . . . . ?
C69 C66 C31 O3 1.7(5) . . . . ?
C69 C66 C31 C71 -177.5(3) . . . . ?
C35 O5 C23 C93 -178.2(4) . . . . ?
C35 C52 C108 C9 174.2(3) . . . . ?
C71 O8 C87 C95 176.9(4) . . . . ?
C71 C98 C5 C33 177.1(3) . . . . ?
C73 C58 C106 C22 -2.0(5) . . . . ?
C37 C72 C102 C48 -38.2(5) . . . . ?
C37 C72 C102 C9 141.3(3) . . . . ?
C37 C72 C110 C92 0.5(5) . . . . ?
C75 C76 C100 O1 -1.9(5) . . . . ?
C75 C76 C100 C86 -177.1(3) . . . . ?
C19 O7 C51 C115 -179.1(5) . . . . ?
C19 O7 C51 C122 -129.1(7) . . . . ?
C19 C112 C83 C73 173.6(3) . . . . ?
C77 C92 C110 C72 178.7(3) . . . . ?
C77 C61 C81 C70 179.7(3) . . . . ?
C39 C84 C114 C24 -179.9(3) . . . . ?
C5 C98 C71 O8 6.9(5) . . . . ?
C5 C98 C71 C31 -176.0(3) . . . . ?
C81 C61 C77 C92 179.2(3) . . . . ?
C41 C68 C92 C110 0.1(4) . . . . ?
C41 C68 C92 C77 -179.2(3) . . . . ?
C41 C68 C120 C32 179.2(3) . . . . ?
C83 C112 C19 O7 1.4(5) . . . . ?
C83 C112 C19 C2 -174.4(3) . . . . ?
C21 O1 C100 C76 96.5(4) . . . . ?
C21 O1 C100 C86 -88.4(4) . . . . ?
C21 C43 C11 C47 178.1(4) . . . . ?
C85 O4 C86 C56 100.9(4) . . . . ?
C85 O4 C86 C100 -82.2(4) . . . . ?
C85 C99 C113 C57 -172.1(8) . . . . ?
C85 C99 C121 C127 162.6(18) . . . . ?
C87 O8 C71 C98 -108.7(4) . . . . ?
C87 O8 C71 C31 74.4(5) . . . . ?
C87 C95 C53 C7 -177.9(6) . . . . ?
C89 O6 C2 C44 106.6(4) . . . . ?
C89 O6 C2 C19 -75.9(5) . . . . ?
C89 C101 C109 C119 -162.8(7) . . . . ?
C45 O3 C31 C66 -96.4(4) . . . . ?
C45 O3 C31 C71 82.8(4) . . . . ?
C45 C103 C111 C29 74.7(10) . . . . ?
C23 O5 C35 C52 107.5(4) . . . . ?
C23 O5 C35 C17 -76.9(5) . . . . ?
C23 C93 C97 C105 169.4(5) . . . . ?
C3 O2 C25 C107 -178.8(5) . . . . ?
C49 O10 C17 C90 127.1(4) . . . . ?
C49 O10 C17 C35 -55.4(5) . . . . ?
C49 C91 C13 C55 167.7(5) . . . . ?
C25 O2 C3 O9 -2.7(8) . . . . ?
C25 O2 C3 C27 179.6(5) . . . . ?
C51 O7 C19 C112 119.7(4) . . . . ?
C51 O7 C19 C2 -64.6(5) . . . . ?
C51 C115 C59 C124 -161.1(9) . . . . ?
C13 C91 C49 O10 67.4(6) . . . . ?
C117 C123 C122 C51 121(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 807.9 187.3 ?
2 -0.032 0.392 0.851 24.5 1.3 ?
3 0.500 0.500 0.500 807.9 187.3 ?
4 0.032 0.608 0.149 24.5 1.3 ?
5 0.468 0.108 0.351 24.5 1.3 ?
6 0.532 0.892 0.649 24.5 1.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2288404'
loop_
_audit_author_name
_audit_author_address
'Huan Cong'
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-13 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_audit_creation_date             2023-05-09
_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         'C120 H112 O12'
_chemical_formula_sum            'C120 H112 O12'
_chemical_formula_weight         1746.09
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8063(18)
_cell_length_b                   17.510(3)
_cell_length_c                   33.608(5)
_cell_angle_alpha                88.500(4)
_cell_angle_beta                 82.347(5)
_cell_angle_gamma                73.448(6)
_cell_volume                     6599.9(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2128
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      55.480
_cell_measurement_theta_min      3.591
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.751113
_exptl_absorpt_correction_T_min  0.459497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1611 before and 0.0809 after correction.
 
For component 2:
 wR2(int) was 0.1616 before and 0.0800 after correction.
 
For component 3:
 wR2(int) was 0.1619 before and 0.0825 after correction.
 
For component 4:
 wR2(int) was 0.1599 before and 0.0836 after correction.
 The Ratio of minimum to maximum transmission is 0.61.

Final HKLF 4 output contains 199405 reflections, Rint = 0.1767
 (59342 with I > 3sig(I), Rint = 0.1586)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_av_unetI/netI     0.2496
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29188
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.021
_diffrn_reflns_theta_min         2.290
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.969
_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                19436
_reflns_number_total             29188
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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    ?
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         29188
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.1691
_refine_ls_restrained_S_all      62.793
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4003
_refine_ls_wR_factor_ref         0.4448
_refine_special_details          'Refined as a 4-component twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.207(9)
 0.190(4) 0.281(4) 0.322(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C03K-C03D = C03L-C03D = C03Z-C03K = C03Z-C03L = C03D-C02L = C02T-C02O = C033-
 C02O = C03N-C033 = C03R-C033 = C03H-C03A = C03A-C031 = C1-C03U = C034-C032 =
 C03U-C034
 1.54 with sigma of 0.01
 C9-C03F = C9-C7 = C7-C23 = C03X-C03G = C2-C03X = C4-C2
 1.54 with sigma of 0.01
 C036-C031 = C03A-C031 = C03H-C03A = C034-C032 = C03U-C034 = C1-C03U
 1.54 with sigma of 0.01
 C03G-C2 = C03X-C4
 2.4 with sigma of 0.01
 O005-C4
 4.3 with sigma of 0.01
 C03F-C7 = C9-C23
 2.4 with sigma of 0.01
 C4-H4B
 0.97 with sigma of 0.001
 H4B-HJ_$1
 2.1 with sigma of 0.001
 C1-C1_$1
 0.97 with sigma of 0.001
 H030_$2-H6
 2.1 with sigma of 0.001
 C1-H1B = C1-H1C = C1-H1A
 0.96 with sigma of 0.001
4. Rigid bond restraints
 C033, C03N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C9, C9, C03F, C03F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C034, C034, C03U, C03U
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
O007 \\sim C032 \\sim C034 \\sim C03U \\sim C1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O005 \\sim C03G \\sim C03X \\sim C2 \\sim C4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O004 \\sim C02L \\sim C03D \\sim C03K \\sim C03L \\sim C03Z: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O00C \\sim C03F \\sim C7 \\sim C9 \\sim C23: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O006 \\sim C031 \\sim C036 \\sim C03A \\sim C03H: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
6. Others
 Sof(H03G)=Sof(H03H)=Sof(C03N)=Sof(H4)=Sof(HF)=Sof(HG)=1-FVAR(1)
 Sof(H03E)=Sof(H03F)=Sof(C03R)=Sof(H5)=Sof(HH)=Sof(HI)=FVAR(1)
 Sof(H03U)=Sof(H03V)=Sof(C03K)=Sof(H2)=Sof(HD)=Sof(HL)=Sof(HM)=Sof(HN)=1-FVAR(2)
 Sof(H03S)=Sof(H03T)=Sof(C03L)=Sof(H3)=Sof(HE)=Sof(H8)=Sof(HO)=Sof(HP)=FVAR(2)
7.a Everything fixed:
 HL, HM, HN, H8, HO, HP, H1A, H1B, H1C, H4A, H4B, H4C
7.b Secondary CH2 refined with riding coordinates:
 C01Z(H01A,H01D), C026(H02A,H02B), C027(H02C,H02D), C02L(H02F,H02G), C02O(H02H,
 H02L), C02Q(H02N,H02O), C02T(H02Q,H02T), C031(H03A,H03B), C032(H03C,H03D),
 C033(H03G,H03H), C033(H03E,H03F), C034(H03I,H03J), C036(H03K,H03L), C037(H03M,
 H03N), C038(H03O,H03P), C03A(H03Q,H03R), C03D(H03U,H03V), C03D(H03S,H03T),
 C03F(H03Z,H), C03G(H03,HA), C03K(H2,HD), C03L(H3,HE), C03U(H6,HJ), C03X(H7,HK),
  C7(H7A,H7B), C9(H9A,H9B), C2(H2A,H2B)
7.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00N(H00N), C00R(H00R), C00S(H00S), C00T(H00T),
 C012(H012), C014(H014), C015(H015), C018(H018), C01B(H01B), C01C(H01C),
 C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J), C01M(H01M), C01O(H01O),
 C01Q(H01Q), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01X(H01X),
 C01Y(H01Y), C023(H023), C029(H029), C02D(H02E), C02I(H02I), C02J(H02J),
 C02K(H02K), C02M(H02M), C02P(H02P), C02R(H02R), C02S(H02S), C02U(H02U),
 C02X(H02Y), C02Y(H02Z), C030(H030), C035(H035)
7.d Idealised Me refined as rotating group:
 C02V(H02V,H02W,H02X), C03E(H03W,H03X,H03Y), C03H(H1,HB,HC), C03N(H4,HF,HG),
 C03R(H5,HH,HI), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 -0.2971(10) 0.4924(8) 0.4916(3) 0.079(3) Uani 1 1 d . . . . .
O002 O 0.8553(9) -0.0355(7) 0.5052(3) 0.073(3) Uani 1 1 d . . . . .
O003 O -0.2283(9) 0.4020(7) 0.5596(3) 0.073(3) Uani 1 1 d . . . . .
O004 O 0.7299(10) 0.0591(8) 0.5716(3) 0.079(3) Uani 1 1 d . U . . .
O005 O 0.2075(13) 0.0774(9) -0.0681(4) 0.101(4) Uani 1 1 d D U . . .
O006 O 0.8189(11) 0.5480(8) 0.0020(3) 0.086(3) Uani 1 1 d . U . . .
O007 O 0.8372(11) 0.4545(9) -0.0659(4) 0.091(4) Uani 1 1 d . U . . .
O008 O 0.6284(18) 0.6414(10) 0.1378(4) 0.123(6) Uani 1 1 d . . . . .
O009 O 0.8693(12) -0.1323(8) 0.3676(4) 0.093(4) Uani 1 1 d . . . . .
O00A O -0.1967(13) 0.6056(10) 0.3630(4) 0.112(5) Uani 1 1 d . . . . .
C00B C -0.0972(13) 0.4571(10) 0.4602(5) 0.069(4) Uani 1 1 d . . . . .
O00C O 0.1721(14) -0.0220(11) -0.0030(4) 0.111(5) Uani 1 1 d . U . . .
C00D C -0.0244(14) 0.3635(10) 0.5282(5) 0.070(4) Uani 1 1 d . . . . .
C00E C 0.0600(13) 0.3634(9) 0.4944(5) 0.065(3) Uani 1 1 d . . . . .
C00F C -0.1487(14) 0.4063(10) 0.5269(5) 0.069(4) Uani 1 1 d . . . . .
C00G C 0.3360(14) 0.2211(10) 0.5309(5) 0.068(4) Uani 1 1 d . . . . .
C00H C 0.1798(14) 0.3172(10) 0.4963(4) 0.068(4) Uani 1 1 d . . . . .
H00H H 0.238234 0.316796 0.473836 0.082 Uiso 1 1 calc R U . . .
C00I C 0.7412(13) 0.0159(10) 0.5050(5) 0.068(4) Uani 1 1 d . . . . .
C00J C 0.1560(15) 0.4643(10) 0.3571(5) 0.072(4) Uani 1 1 d . . . . .
C00K C 0.3978(17) 0.1253(11) 0.0012(5) 0.080(4) Uani 1 1 d . . . . .
C00L C 0.4663(18) 0.1775(11) 0.0016(5) 0.082(5) Uani 1 1 d . . . . .
H00L H 0.499154 0.182280 0.025400 0.098 Uiso 1 1 calc R U . . .
C00M C -0.1813(13) 0.4522(9) 0.4952(5) 0.067(4) Uani 1 1 d . . . . .
C00N C 0.3922(15) 0.2144(11) 0.5668(5) 0.076(4) Uani 1 1 d . . . . .
H00N H 0.351460 0.246078 0.589667 0.091 Uiso 1 1 calc R U . . .
C00O C 0.5825(17) 0.5364(11) 0.1048(5) 0.081(5) Uani 1 1 d . . . . .
C00P C 0.0217(14) 0.4124(9) 0.4595(4) 0.066(4) Uani 1 1 d . . . . .
O00Q O 0.2601(19) -0.1253(11) 0.1304(5) 0.129(6) Uani 1 1 d . . . . .
C00R C 0.4655(17) 0.4690(10) 0.1819(5) 0.077(4) Uani 1 1 d . . . . .
H00R H 0.543377 0.470313 0.185555 0.093 Uiso 1 1 calc R U . . .
C00S C 0.7532(15) -0.0349(11) 0.4343(5) 0.077(4) Uani 1 1 d . . . . .
H00S H 0.828923 -0.071377 0.436558 0.093 Uiso 1 1 calc R U . . .
C00T C 0.2726(15) 0.4704(12) 0.3621(5) 0.079(4) Uani 1 1 d . . . . .
H00T H 0.291525 0.476638 0.388188 0.095 Uiso 1 1 calc R U . . .
C00U C 0.3399(18) -0.0271(12) 0.0990(5) 0.082(5) Uani 1 1 d . . . . .
C00V C 0.0667(14) 0.4645(10) 0.3932(5) 0.069(4) Uani 1 1 d . . . . .
C00W C 0.2143(14) 0.2729(10) 0.5296(5) 0.068(4) Uani 1 1 d . . . . .
C00X C 0.4655(19) 0.0276(12) 0.1400(5) 0.085(5) Uani 1 1 d . . . . .
C00Y C 0.5178(16) 0.4782(11) 0.1069(5) 0.080(5) Uani 1 1 d . . . . .
C00Z C 0.5383(15) 0.0282(10) 0.3581(5) 0.072(4) Uani 1 1 d . . . . .
C010 C 0.6914(14) 0.0179(9) 0.4674(4) 0.066(3) Uani 1 1 d . . . . .
C011 C -0.0513(15) 0.5113(10) 0.3943(4) 0.070(4) Uani 1 1 d . . . . .
C012 C 0.0107(14) 0.3204(9) 0.5627(5) 0.070(4) Uani 1 1 d . . . . .
H012 H -0.047260 0.320727 0.585224 0.085 Uiso 1 1 calc R U . . .
C013 C 0.7034(16) -0.0328(10) 0.3999(5) 0.076(4) Uani 1 1 d . . . . .
C014 C 0.5313(14) 0.0736(10) 0.4279(4) 0.069(4) Uani 1 1 d . . . . .
H014 H 0.456590 0.110659 0.425076 0.083 Uiso 1 1 calc R U . . .
C015 C 0.3639(16) 0.0381(11) 0.3251(5) 0.077(4) Uani 1 1 d . . . . .
H015 H 0.281698 0.041370 0.326770 0.093 Uiso 1 1 calc R U . . .
C016 C 0.5658(18) 0.2792(11) -0.0305(5) 0.082(5) Uani 1 1 d . . . . .
C017 C 0.4360(17) 0.4700(11) 0.1438(5) 0.081(5) Uani 1 1 d . . . . .
C018 C 0.3219(18) 0.4591(13) 0.1394(5) 0.088(5) Uani 1 1 d . . . . .
H018 H 0.303046 0.454077 0.113116 0.106 Uiso 1 1 calc R U . . .
C019 C 0.5770(13) 0.0722(10) 0.4645(5) 0.069(4) Uani 1 1 d . . . . .
C01A C 0.5902(16) 0.0231(10) 0.3956(5) 0.074(4) Uani 1 1 d . . . . .
C01B C 0.2901(18) -0.0278(13) 0.0646(5) 0.088(5) Uani 1 1 d . . . . .
H01B H 0.244075 -0.063640 0.062417 0.106 Uiso 1 1 calc R U . . .
C01C C 0.5292(16) 0.4330(12) 0.0754(5) 0.082(5) Uani 1 1 d . . . . .
H01C H 0.481937 0.396992 0.076730 0.099 Uiso 1 1 calc R U . . .
C01D C 0.4162(17) 0.0232(12) 0.1020(5) 0.082(5) Uani 1 1 d . . . . .
C01E C 0.4902(17) 0.2251(13) -0.0327(5) 0.087(5) Uani 1 1 d . . . . .
C01F C 0.7629(19) -0.0946(11) 0.3689(6) 0.085(5) Uani 1 1 d . . . . .
H01F H 0.718212 -0.105690 0.349451 0.102 Uiso 1 1 calc R U . . .
C01G C 0.1055(15) 0.4161(10) 0.4255(5) 0.070(4) Uani 1 1 d . . . . .
H01G H 0.186700 0.386165 0.424669 0.084 Uiso 1 1 calc R U . . .
C01H C 0.3045(18) 0.0228(13) 0.0322(6) 0.089(5) Uani 1 1 d . . . . .
C01I C -0.1348(15) 0.5063(11) 0.4285(5) 0.075(4) Uani 1 1 d . . . . .
H01I H -0.215927 0.536563 0.429615 0.090 Uiso 1 1 calc R U . . .
C01J C 0.6008(16) 0.0294(10) 0.3201(5) 0.075(4) Uani 1 1 d . . . . .
H01J H 0.682644 0.027240 0.318389 0.090 Uiso 1 1 calc R U . . .
C01K C 0.2144(16) 0.4570(12) 0.2836(5) 0.081(5) Uani 1 1 d . . . . .
C01L C 0.2635(19) 0.0730(13) -0.0340(6) 0.092(5) Uani 1 1 d . . . . .
C01M C 0.3977(13) 0.1771(10) 0.4983(5) 0.068(4) Uani 1 1 d . . . . .
H01M H 0.362149 0.182709 0.474201 0.081 Uiso 1 1 calc R U . . .
C01N C 0.7528(17) 0.4949(13) 0.0027(6) 0.086(5) Uani 1 1 d . . . . .
C01O C 0.5558(17) 0.3250(11) 0.0037(5) 0.081(5) Uani 1 1 d . . . . .
H01O H 0.506200 0.317248 0.027237 0.097 Uiso 1 1 calc R U . . .
C01P C 0.6084(16) 0.4335(11) 0.0388(5) 0.075(4) Uani 1 1 d . . . . .
C01Q C 0.564(3) 0.6011(16) 0.1351(6) 0.112(7) Uani 1 1 d . . . . .
H01Q H 0.493726 0.611050 0.153935 0.135 Uiso 1 1 calc R U . . .
C01R C 0.6750(15) 0.4883(12) 0.0373(5) 0.078(4) Uani 1 1 d . . . . .
C01S C 0.4319(17) 0.0737(11) 0.0705(5) 0.082(5) Uani 1 1 d . . . . .
H01S H 0.480976 0.107667 0.072558 0.098 Uiso 1 1 calc R U . . .
C01T C 0.4118(17) 0.0357(12) 0.3592(6) 0.085(5) Uani 1 1 d . . . . .
H01T H 0.362978 0.038837 0.384284 0.102 Uiso 1 1 calc R U . . .
C01U C 0.6611(18) 0.5388(11) 0.0703(5) 0.085(5) Uani 1 1 d . . . . .
H01U H 0.706615 0.575886 0.069131 0.102 Uiso 1 1 calc R U . . .
C01V C 0.3999(17) 0.0329(11) 0.1769(5) 0.081(5) Uani 1 1 d . . . . .
H01V H 0.318366 0.034432 0.178547 0.097 Uiso 1 1 calc R U . . .
C01W C 0.5129(13) 0.1231(11) 0.4984(5) 0.071(4) Uani 1 1 d . . . . .
C01X C 0.1284(16) 0.2776(10) 0.5642(5) 0.076(4) Uani 1 1 d . . . . .
H01X H 0.151725 0.251606 0.588208 0.091 Uiso 1 1 calc R U . . .
C01Y C 0.6411(17) 0.2889(11) -0.0645(5) 0.083(5) Uani 1 1 d . . . . .
H01Y H 0.648347 0.257453 -0.087802 0.100 Uiso 1 1 calc R U . . .
C01Z C 1.0592(17) -0.1299(12) 0.5449(6) 0.086(5) Uani 1 1 d . . . . .
H01A H 1.023026 -0.119930 0.573234 0.103 Uiso 1 1 calc R U . . .
H01D H 1.064098 -0.078358 0.533096 0.103 Uiso 1 1 calc R U . . .
C020 C 0.2477(18) 0.0234(13) -0.0020(6) 0.092(5) Uani 1 1 d . . . . .
C021 C 0.6194(15) 0.3837(11) 0.0040(5) 0.076(4) Uani 1 1 d . . . . .
C022 C 0.5652(14) 0.1169(10) 0.5346(5) 0.070(4) Uani 1 1 d . . . . .
C023 C 0.1313(14) 0.4582(11) 0.3186(5) 0.076(4) Uani 1 1 d . . . . .
H023 H 0.054393 0.454485 0.315231 0.091 Uiso 1 1 calc R U . . .
C024 C 0.6972(17) 0.3904(11) -0.0307(5) 0.082(5) Uani 1 1 d . . . . .
C025 C 0.3771(16) 0.0759(12) 0.0356(5) 0.083(5) Uani 1 1 d . . . . .
C026 C 0.8526(17) -0.1099(11) 0.5263(7) 0.090(5) Uani 1 1 d . . . . .
H02A H 0.803576 -0.137259 0.513678 0.108 Uiso 1 1 calc R U . . .
H02B H 0.818686 -0.098553 0.554836 0.108 Uiso 1 1 calc R U . . .
C027 C 0.9820(15) -0.1616(11) 0.5231(6) 0.082(5) Uani 1 1 d . . . . .
H02C H 0.983058 -0.215177 0.533404 0.098 Uiso 1 1 calc R U . . .
H02D H 1.015678 -0.167758 0.494335 0.098 Uiso 1 1 calc R U . . .
C028 C 0.3419(17) 0.1220(13) -0.0335(6) 0.085(5) Uani 1 1 d . . . . .
C029 C 0.3556(16) 0.4674(12) 0.3295(5) 0.082(5) Uani 1 1 d . . . . .
H029 H 0.433547 0.467154 0.333838 0.098 Uiso 1 1 calc R U . . .
C02A C 0.5513(16) 0.0336(11) 0.2842(5) 0.075(4) Uani 1 1 d . . . . .
C02B C 0.7624(15) 0.4476(12) -0.0315(5) 0.082(5) Uani 1 1 d . . . . .
C02C C 0.4311(16) 0.0358(11) 0.2861(5) 0.078(4) Uani 1 1 d . . . . .
C02D C 0.5025(15) 0.1635(10) 0.5686(5) 0.070(4) Uani 1 1 d . . . . .
H02E H 0.537543 0.159379 0.592704 0.084 Uiso 1 1 calc R U . . .
C02E C 0.2679(16) 0.4581(12) 0.2110(5) 0.080(5) Uani 1 1 d . . . . .
C02F C 0.3317(15) 0.4644(11) 0.2891(5) 0.074(4) Uani 1 1 d . . . . .
C02G C 0.6843(14) 0.0603(11) 0.5360(5) 0.074(4) Uani 1 1 d . . . . .
C02I C 0.6195(16) 0.0315(12) 0.2459(5) 0.082(5) Uani 1 1 d . . . . .
H02I H 0.701889 0.027758 0.244279 0.099 Uiso 1 1 calc R U . . .
C02J C 0.4104(16) 0.4677(11) 0.2566(5) 0.079(4) Uani 1 1 d . . . . .
H02J H 0.487045 0.471206 0.260470 0.095 Uiso 1 1 calc R U . . .
C02K C 0.1877(15) 0.4554(12) 0.2449(5) 0.078(4) Uani 1 1 d . . . . .
H02K H 0.110692 0.452194 0.241276 0.094 Uiso 1 1 calc R U . . .
C02L C 0.8311(18) 0.0929(14) 0.5698(5) 0.090(5) Uani 1 1 d D U . . .
H02F H 0.809858 0.147235 0.558634 0.107 Uiso 1 1 calc R U . . .
H02G H 0.900826 0.059318 0.552393 0.107 Uiso 1 1 calc R U . . .
C02M C 0.4352(19) 0.2175(12) -0.0660(6) 0.091(5) Uani 1 1 d . . . . .
H02M H 0.450257 0.246418 -0.089444 0.110 Uiso 1 1 calc R U . . .
C02N C 0.3823(15) 0.4660(11) 0.2162(5) 0.075(4) Uani 1 1 d . . . . .
C02O C -0.4615(17) 0.6060(12) 0.5100(6) 0.102(6) Uani 1 1 d D . . . .
H02H H -0.425750 0.636129 0.489069 0.123 Uiso 1 1 calc R U . . .
H02L H -0.512557 0.580430 0.497243 0.123 Uiso 1 1 calc R U . . .
C02P C 0.7074(19) 0.3449(12) -0.0648(5) 0.091(6) Uani 1 1 d . . . . .
H02P H 0.758349 0.351295 -0.088242 0.109 Uiso 1 1 calc R U . . .
C02Q C -0.2761(17) 0.3347(12) 0.5561(6) 0.090(5) Uani 1 1 d . . . . .
H02N H -0.211022 0.285067 0.549435 0.109 Uiso 1 1 calc R U . . .
H02O H -0.329441 0.344255 0.534962 0.109 Uiso 1 1 calc R U . . .
C02R C 0.5878(17) 0.0264(14) 0.1389(5) 0.091(6) Uani 1 1 d . . . . .
H02R H 0.635248 0.023720 0.113511 0.109 Uiso 1 1 calc R U . . .
C02S C -0.092(2) 0.5720(12) 0.3654(5) 0.089(5) Uani 1 1 d . . . . .
H02S H -0.033574 0.586735 0.347006 0.107 Uiso 1 1 calc R U . . .
C02T C -0.3625(16) 0.5416(11) 0.5259(6) 0.089(5) Uani 1 1 d D . . . .
H02Q H -0.309385 0.565769 0.538424 0.106 Uiso 1 1 calc R U . . .
H02T H -0.396260 0.509394 0.546215 0.106 Uiso 1 1 calc R U . . .
C02U C 0.6376(17) 0.0288(14) 0.1722(5) 0.093(6) Uani 1 1 d . . . . .
H02U H 0.719625 0.026459 0.169995 0.111 Uiso 1 1 calc R U . . .
C02V C 1.1847(19) -0.1864(13) 0.5434(8) 0.106(7) Uani 1 1 d . . . . .
H02V H 1.214368 -0.205917 0.515821 0.159 Uiso 1 1 calc R U . . .
H02W H 1.183015 -0.231611 0.561069 0.159 Uiso 1 1 calc R U . . .
H02X H 1.237499 -0.158037 0.552383 0.159 Uiso 1 1 calc R U . . .
C02W C 0.5690(16) 0.0349(11) 0.2109(5) 0.077(4) Uani 1 1 d . . . . .
C02X C 0.3632(19) 0.1721(12) -0.0666(5) 0.087(5) Uani 1 1 d . . . . .
H02Y H 0.324188 0.172554 -0.089583 0.104 Uiso 1 1 calc R U . . .
C02Y C 0.3801(15) 0.0389(11) 0.2507(5) 0.076(4) Uani 1 1 d . . . . .
H02Z H 0.297761 0.042800 0.252057 0.091 Uiso 1 1 calc R U . . .
C02Z C 0.4490(16) 0.0362(12) 0.2133(5) 0.081(5) Uani 1 1 d . . . . .
C030 C 0.2402(17) 0.4557(11) 0.1715(5) 0.092(5) Uani 1 1 d . . . . .
H030 H 0.164083 0.451756 0.167298 0.110 Uiso 1 1 calc R U . . .
C031 C 0.8558(18) 0.6745(13) -0.0185(8) 0.111(6) Uani 1 1 d D U . . .
H03A H 0.863814 0.684636 0.009730 0.133 Uiso 1 1 calc R U . . .
H03B H 0.820386 0.726628 -0.030522 0.133 Uiso 1 1 calc R U . . .
C032 C 0.9615(19) 0.4154(18) -0.0640(6) 0.117(6) Uani 1 1 d D U . . .
H03C H 0.974528 0.357239 -0.060810 0.140 Uiso 1 1 calc R U . . .
H03D H 0.988027 0.435960 -0.040753 0.140 Uiso 1 1 calc R U . . .
C033 C -0.539(3) 0.6638(15) 0.5423(8) 0.145(11) Uani 1 1 d D U . . .
H03G H -0.573964 0.712779 0.527662 0.174 Uiso 0.42(5) 1 calc R U P A 2
H03H H -0.605287 0.641237 0.551747 0.174 Uiso 0.42(5) 1 calc R U P A 2
H03E H -0.597912 0.704760 0.529121 0.174 Uiso 0.58(5) 1 calc R U P A 1
H03F H -0.487054 0.691257 0.553452 0.174 Uiso 0.58(5) 1 calc R U P A 1
C034 C 1.032(2) 0.433(2) -0.1032(5) 0.158(9) Uani 1 1 d D U . . .
H03I H 1.025740 0.490063 -0.103564 0.190 Uiso 1 1 calc R U . . .
H03J H 1.116705 0.403211 -0.102815 0.190 Uiso 1 1 calc R U . . .
C035 C 0.334(2) -0.0891(14) 0.1294(7) 0.104(6) Uani 1 1 d . . . . .
H035 H 0.388516 -0.100631 0.148463 0.125 Uiso 1 1 calc R U . . .
C036 C 0.7689(19) 0.6229(13) -0.0186(7) 0.103(5) Uani 1 1 d D U . . .
H03K H 0.689570 0.651420 -0.004406 0.124 Uiso 1 1 calc R U . . .
H03L H 0.759715 0.611696 -0.046481 0.124 Uiso 1 1 calc R U . . .
C037 C -0.347(2) 0.3291(17) 0.5985(8) 0.124(8) Uani 1 1 d . . . . .
H03M H -0.362341 0.276252 0.600367 0.149 Uiso 1 1 calc R U . . .
H03N H -0.295447 0.331174 0.619067 0.149 Uiso 1 1 calc R U . . .
C038 C -0.459(3) 0.3886(19) 0.6089(7) 0.127(9) Uani 1 1 d . . . . .
H03O H -0.513007 0.387391 0.588817 0.152 Uiso 1 1 calc R U . . .
H03P H -0.446049 0.441947 0.608268 0.152 Uiso 1 1 calc R U . . .
C03A C 0.982(2) 0.6373(15) -0.0414(9) 0.141(8) Uani 1 1 d D U . . .
H03Q H 1.020841 0.586051 -0.029241 0.170 Uiso 1 1 calc R U . . .
H03R H 0.976718 0.627542 -0.069879 0.170 Uiso 1 1 calc R U . . .
C03D C 0.860(2) 0.0955(19) 0.6122(6) 0.125(6) Uani 1 1 d D U . . .
H03U H 0.914190 0.129621 0.612038 0.150 Uiso 0.57(4) 1 calc R U P B 2
H03V H 0.785193 0.123034 0.629269 0.150 Uiso 0.57(4) 1 calc R U P B 2
H03S H 0.906014 0.135090 0.610041 0.150 Uiso 0.43(4) 1 calc R U P B 1
H03T H 0.920592 0.043451 0.613993 0.150 Uiso 0.43(4) 1 calc R U P B 1
C03E C -0.518(3) 0.375(3) 0.6502(9) 0.180(16) Uani 1 1 d . . . . .
H03W H -0.543920 0.326321 0.649658 0.270 Uiso 1 1 calc R U . . .
H03X H -0.587372 0.420367 0.658176 0.270 Uiso 1 1 calc R U . . .
H03Y H -0.461012 0.368409 0.669583 0.270 Uiso 1 1 calc R U . . .
C03F C 0.225(3) -0.093(2) -0.0268(11) 0.157(8) Uani 1 1 d D U . . .
H03Z H 0.290933 -0.126688 -0.013289 0.188 Uiso 1 1 calc R U . . .
H H 0.261159 -0.077180 -0.052916 0.188 Uiso 1 1 calc R U . . .
C03G C 0.084(3) 0.130(2) -0.0620(7) 0.141(8) Uani 1 1 d D U . . .
H03 H 0.085447 0.185569 -0.057041 0.170 Uiso 1 1 calc R U . . .
HA H 0.039506 0.113254 -0.037986 0.170 Uiso 1 1 calc R U . . .
C03H C 1.053(3) 0.698(2) -0.0381(13) 0.191(14) Uani 1 1 d D U . . .
H1 H 1.021928 0.744106 -0.054470 0.287 Uiso 1 1 calc R U . . .
HB H 1.136940 0.672693 -0.047624 0.287 Uiso 1 1 calc R U . . .
HC H 1.043984 0.714397 -0.009969 0.287 Uiso 1 1 calc R U . . .
C03K C 0.916(4) 0.020(2) 0.6329(10) 0.143(9) Uani 0.57(4) 1 d D U P B 2
H2 H 0.999640 -0.004684 0.621459 0.172 Uiso 0.57(4) 1 calc R U P B 2
HD H 0.869845 -0.019583 0.632308 0.172 Uiso 0.57(4) 1 calc R U P B 2
C03L C 0.798(4) 0.109(4) 0.6553(9) 0.149(10) Uani 0.43(4) 1 d D U P B 1
H3 H 0.727008 0.088921 0.659604 0.179 Uiso 0.43(4) 1 calc R U P B 1
HE H 0.776658 0.165237 0.663882 0.179 Uiso 0.43(4) 1 calc R U P B 1
C03N C -0.507(6) 0.693(4) 0.5800(14) 0.14(2) Uani 0.42(5) 1 d D U P A 2
H4 H -0.488903 0.649339 0.599009 0.212 Uiso 0.42(5) 1 calc R U P A 2
HF H -0.573792 0.736567 0.592162 0.212 Uiso 0.42(5) 1 calc R U P A 2
HG H -0.436507 0.712626 0.573187 0.212 Uiso 0.42(5) 1 calc R U P A 2
C03R C -0.606(4) 0.631(3) 0.5774(12) 0.118(16) Uani 0.58(5) 1 d D . P A 1
H5 H -0.640197 0.591720 0.567425 0.177 Uiso 0.58(5) 1 calc R U P A 1
HH H -0.669991 0.674901 0.590885 0.177 Uiso 0.58(5) 1 calc R U P A 1
HI H -0.550936 0.605915 0.596469 0.177 Uiso 0.58(5) 1 calc R U P A 1
C03U C 0.995(2) 0.4115(8) -0.1420(5) 0.205(12) Uani 1 1 d D U . . .
H6 H 0.908468 0.437513 -0.141485 0.246 Uiso 1 1 calc DR U . . .
HJ H 1.006717 0.353191 -0.142573 0.246 Uiso 1 1 calc R U . . .
C03X C 0.019(3) 0.129(3) -0.0984(9) 0.194(11) Uani 1 1 d D U . . .
H7 H 0.013094 0.075114 -0.103429 0.233 Uiso 1 1 calc R U . . .
HK H -0.061994 0.166913 -0.094636 0.233 Uiso 1 1 calc R U . . .
C03Z C 0.904(3) 0.055(2) 0.6758(9) 0.165(9) Uani 1 1 d D U . . .
HL H 0.961260 0.031290 0.692590 0.247 Uiso 0.5717 1 d . U P B 2
HM H 0.820010 0.054580 0.692500 0.247 Uiso 0.5717 1 d . U P B 2
HN H 0.892730 0.115400 0.675340 0.247 Uiso 0.5717 1 d . U P B 2
H8 H 0.860190 0.032030 0.699990 0.247 Uiso 0.4283 1 d . U P B 1
HO H 0.936250 0.093790 0.688690 0.247 Uiso 0.4283 1 d . U P B 1
HP H 0.952710 0.019300 0.659680 0.247 Uiso 0.4283 1 d . U P B 1
C7 C 0.049(3) -0.084(3) -0.0566(13) 0.219(13) Uani 1 1 d D U . . .
H7A H -0.030530 -0.091185 -0.047863 0.263 Uiso 1 1 calc R U . . .
H7B H 0.046121 -0.027834 -0.051280 0.263 Uiso 1 1 calc R U . . .
C9 C 0.146(3) -0.143(2) -0.0351(11) 0.188(10) Uani 1 1 d D U . . .
H9A H 0.110623 -0.161944 -0.009819 0.226 Uiso 1 1 calc R U . . .
H9B H 0.190730 -0.188905 -0.052584 0.226 Uiso 1 1 calc R U . . .
C23 C 0.089(5) -0.106(3) -0.1007(11) 0.27(2) Uani 1 1 d D U . . .
H23A H 0.076420 -0.057036 -0.116662 0.412 Uiso 1 1 calc R U . . .
H23B H 0.043564 -0.139332 -0.109433 0.412 Uiso 1 1 calc R U . . .
H23C H 0.174419 -0.134794 -0.104435 0.412 Uiso 1 1 calc R U . . .
C1 C 1.0601(3) 0.43437(13) -0.18146(13) 0.33(2) Uani 1 1 d D U . . .
H1A H 1.007880 0.445700 -0.201800 0.492 Uiso 1 1 d D U . . .
H1B H 1.123830 0.386120 -0.186750 0.492 Uiso 1 1 d D U . . .
H1C H 1.087360 0.478950 -0.175490 0.492 Uiso 1 1 d D U . . .
C2 C 0.098(3) 0.155(3) -0.1326(9) 0.239(14) Uani 1 1 d D U . . .
H2A H 0.153150 0.108215 -0.147621 0.287 Uiso 1 1 calc R U . . .
H2B H 0.144112 0.187527 -0.122580 0.287 Uiso 1 1 calc R U . . .
C4 C 0.007(4) 0.204(2) -0.1591(6) 0.33(2) Uani 1 1 d D U . . .
H4A H -0.041840 0.170360 -0.167640 0.492 Uiso 1 1 d . U . . .
H4B H -0.046570 0.248660 -0.143190 0.492 Uiso 1 1 d D U . . .
H4C H 0.047630 0.221860 -0.182690 0.492 Uiso 1 1 d . 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 C00M 1.368(19) . ?
O001 C02T 1.45(2) . ?
O002 C00I 1.392(18) . ?
O002 C026 1.47(2) . ?
O003 C00F 1.365(18) . ?
O003 C02Q 1.46(2) . ?
O004 C02G 1.37(2) . ?
O004 C02L 1.47(2) . ?
O005 C01L 1.39(2) . ?
O005 C03G 1.48(3) . ?
O006 C01N 1.37(2) . ?
O006 C036 1.47(2) . ?
O007 C02B 1.382(19) . ?
O007 C032 1.44(3) . ?
O008 C01Q 1.19(3) . ?
O009 C01F 1.24(2) . ?
O00A C02S 1.22(2) . ?
C00B C00M 1.45(2) . ?
C00B C00P 1.40(2) . ?
C00B C01I 1.39(2) . ?
O00C C020 1.36(2) . ?
O00C C03F 1.43(4) . ?
C00D C00E 1.41(2) . ?
C00D C00F 1.45(2) . ?
C00D C012 1.41(2) . ?
C00E C00H 1.42(2) . ?
C00E C00P 1.48(2) . ?
C00F C00M 1.35(2) . ?
C00G C00N 1.44(2) . ?
C00G C00W 1.47(2) . ?
C00G C01M 1.36(2) . ?
C00H H00H 0.9500 . ?
C00H C00W 1.38(2) . ?
C00I C010 1.46(2) . ?
C00I C02G 1.30(2) . ?
C00J C00T 1.44(2) . ?
C00J C00V 1.50(2) . ?
C00J C023 1.38(2) . ?
C00K C00L 1.38(3) . ?
C00K C025 1.46(2) . ?
C00K C028 1.42(2) . ?
C00L H00L 0.9500 . ?
C00L C01E 1.45(3) . ?
C00N H00N 0.9500 . ?
C00N C02D 1.36(2) . ?
C00O C00Y 1.43(3) . ?
C00O C01Q 1.49(3) . ?
C00O C01U 1.39(2) . ?
C00P C01G 1.42(2) . ?
O00Q C035 1.21(3) . ?
C00R H00R 0.9500 . ?
C00R C017 1.37(2) . ?
C00R C02N 1.42(2) . ?
C00S H00S 0.9500 . ?
C00S C010 1.44(2) . ?
C00S C013 1.36(2) . ?
C00T H00T 0.9500 . ?
C00T C029 1.36(2) . ?
C00U C01B 1.37(3) . ?
C00U C01D 1.44(3) . ?
C00U C035 1.48(3) . ?
C00V C011 1.40(2) . ?
C00V C01G 1.40(2) . ?
C00W C01X 1.43(2) . ?
C00X C01D 1.49(2) . ?
C00X C01V 1.36(2) . ?
C00X C02R 1.43(3) . ?
C00Y C017 1.50(2) . ?
C00Y C01C 1.31(3) . ?
C00Z C01A 1.46(2) . ?
C00Z C01J 1.39(2) . ?
C00Z C01T 1.46(2) . ?
C010 C019 1.43(2) . ?
C011 C01I 1.43(2) . ?
C011 C02S 1.44(2) . ?
C012 H012 0.9500 . ?
C012 C01X 1.38(2) . ?
C013 C01A 1.44(2) . ?
C013 C01F 1.48(3) . ?
C014 H014 0.9500 . ?
C014 C019 1.40(2) . ?
C014 C01A 1.39(2) . ?
C015 H015 0.9500 . ?
C015 C01T 1.34(2) . ?
C015 C02C 1.43(2) . ?
C016 C01E 1.48(3) . ?
C016 C01O 1.39(3) . ?
C016 C01Y 1.39(2) . ?
C017 C018 1.44(3) . ?
C018 H018 0.9500 . ?
C018 C030 1.36(3) . ?
C019 C01W 1.45(2) . ?
C01B H01B 0.9500 . ?
C01B C01H 1.41(3) . ?
C01C H01C 0.9500 . ?
C01C C01P 1.44(2) . ?
C01D C01S 1.39(3) . ?
C01E C02M 1.39(3) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H C020 1.40(3) . ?
C01H C025 1.45(3) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C02A 1.40(2) . ?
C01K C023 1.42(2) . ?
C01K C02F 1.46(2) . ?
C01K C02K 1.38(2) . ?
C01L C020 1.39(3) . ?
C01L C028 1.43(3) . ?
C01M H01M 0.9500 . ?
C01M C01W 1.42(2) . ?
C01N C01R 1.41(2) . ?
C01N C02B 1.41(3) . ?
C01O H01O 0.9500 . ?
C01O C021 1.44(3) . ?
C01P C01R 1.40(2) . ?
C01P C021 1.45(2) . ?
C01Q H01Q 0.9500 . ?
C01R C01U 1.40(3) . ?
C01S H01S 0.9500 . ?
C01S C025 1.41(3) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C02Z 1.43(2) . ?
C01W C022 1.42(2) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C02P 1.42(3) . ?
C01Z H01A 0.9900 . ?
C01Z H01D 0.9900 . ?
C01Z C027 1.47(3) . ?
C01Z C02V 1.52(3) . ?
C021 C024 1.41(2) . ?
C022 C02D 1.41(2) . ?
C022 C02G 1.48(2) . ?
C023 H023 0.9500 . ?
C024 C02B 1.42(3) . ?
C024 C02P 1.39(3) . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C026 C027 1.53(2) . ?
C027 H02C 0.9900 . ?
C027 H02D 0.9900 . ?
C028 C02X 1.44(3) . ?
C029 H029 0.9500 . ?
C029 C02F 1.43(2) . ?
C02A C02C 1.40(2) . ?
C02A C02I 1.42(2) . ?
C02C C02Y 1.40(2) . ?
C02D H02E 0.9500 . ?
C02E C02K 1.39(2) . ?
C02E C02N 1.43(2) . ?
C02E C030 1.42(2) . ?
C02F C02J 1.35(2) . ?
C02I H02I 0.9500 . ?
C02I C02W 1.38(2) . ?
C02J H02J 0.9500 . ?
C02J C02N 1.45(2) . ?
C02K H02K 0.9500 . ?
C02L H02F 0.9900 . ?
C02L H02G 0.9900 . ?
C02L C03D 1.515(18) . ?
C02M H02M 0.9500 . ?
C02M C02X 1.32(3) . ?
C02O H02H 0.9900 . ?
C02O H02L 0.9900 . ?
C02O C02T 1.518(18) . ?
C02O C033 1.516(19) . ?
C02P H02P 0.9500 . ?
C02Q H02N 0.9900 . ?
C02Q H02O 0.9900 . ?
C02Q C037 1.57(3) . ?
C02R H02R 0.9500 . ?
C02R C02U 1.34(3) . ?
C02S H02S 0.9500 . ?
C02T H02Q 0.9900 . ?
C02T H02T 0.9900 . ?
C02U H02U 0.9500 . ?
C02U C02W 1.43(2) . ?
C02V H02V 0.9800 . ?
C02V H02W 0.9800 . ?
C02V H02X 0.9800 . ?
C02W C02Z 1.40(2) . ?
C02X H02Y 0.9500 . ?
C02Y H02Z 0.9500 . ?
C02Y C02Z 1.40(2) . ?
C030 H030 0.9500 . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C031 C036 1.548(18) . ?
C031 C03A 1.549(15) . ?
C032 H03C 0.9900 . ?
C032 H03D 0.9900 . ?
C032 C034 1.532(15) . ?
C033 H03G 0.9900 . ?
C033 H03H 0.9900 . ?
C033 H03E 0.9900 . ?
C033 H03F 0.9900 . ?
C033 C03N 1.51(2) . ?
C033 C03R 1.52(2) . ?
C034 H03I 0.9900 . ?
C034 H03J 0.9900 . ?
C034 C03U 1.514(15) . ?
C035 H035 0.9500 . ?
C036 H03K 0.9900 . ?
C036 H03L 0.9900 . ?
C037 H03M 0.9900 . ?
C037 H03N 0.9900 . ?
C037 C038 1.44(4) . ?
C038 H03O 0.9900 . ?
C038 H03P 0.9900 . ?
C038 C03E 1.51(4) . ?
C03A H03Q 0.9900 . ?
C03A H03R 0.9900 . ?
C03A C03H 1.535(16) . ?
C03D H03U 0.9900 . ?
C03D H03V 0.9900 . ?
C03D H03S 0.9900 . ?
C03D H03T 0.9900 . ?
C03D C03K 1.50(2) . ?
C03D C03L 1.52(2) . ?
C03E H03W 0.9800 . ?
C03E H03X 0.9800 . ?
C03E H03Y 0.9800 . ?
C03F H03Z 0.9900 . ?
C03F H 0.9900 . ?
C03F C9 1.50(2) . ?
C03G H03 0.9900 . ?
C03G HA 0.9900 . ?
C03G C03X 1.53(2) . ?
C03H H1 0.9800 . ?
C03H HB 0.9800 . ?
C03H HC 0.9800 . ?
C03K H2 0.9900 . ?
C03K HD 0.9900 . ?
C03K C03Z 1.56(2) . ?
C03L H3 0.9900 . ?
C03L HE 0.9900 . ?
C03L C03Z 1.57(2) . ?
C03N H4 0.9800 . ?
C03N HF 0.9800 . ?
C03N HG 0.9800 . ?
C03R H5 0.9800 . ?
C03R HH 0.9800 . ?
C03R HI 0.9800 . ?
C03U H6 0.9900 . ?
C03U HJ 0.9900 . ?
C03U C1 1.546(14) . ?
C03X H7 0.9900 . ?
C03X HK 0.9900 . ?
C03X C2 1.52(2) . ?
C03Z HL 0.9332 . ?
C03Z HM 1.0790 . ?
C03Z HN 1.0241 . ?
C03Z H8 1.0424 . ?
C03Z HO 0.9945 . ?
C03Z HP 0.8632 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.55(2) . ?
C7 C23 1.52(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1 H1A 0.9602 . ?
C1 H1B 0.9602 . ?
C1 H1C 0.9602 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.54(2) . ?
C4 H4A 1.0114 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9594 . ?

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
C00M O001 C02T 115.5(12) . . ?
C00I O002 C026 111.5(12) . . ?
C00F O003 C02Q 111.0(13) . . ?
C02G O004 C02L 114.7(12) . . ?
C01L O005 C03G 112.1(16) . . ?
C01N O006 C036 114.1(14) . . ?
C02B O007 C032 114.3(14) . . ?
C00P C00B C00M 118.6(14) . . ?
C00P C00B C01I 121.1(14) . . ?
C01I C00B C00M 120.3(14) . . ?
C020 O00C C03F 112.3(17) . . ?
C00E C00D C00F 119.4(13) . . ?
C00E C00D C012 120.4(14) . . ?
C012 C00D C00F 120.2(14) . . ?
C00D C00E C00H 117.5(13) . . ?
C00D C00E C00P 119.1(13) . . ?
C00H C00E C00P 123.3(13) . . ?
O003 C00F C00D 117.5(13) . . ?
C00M C00F O003 122.0(14) . . ?
C00M C00F C00D 120.3(14) . . ?
C00N C00G C00W 121.3(14) . . ?
C01M C00G C00N 118.2(15) . . ?
C01M C00G C00W 120.5(14) . . ?
C00E C00H H00H 118.8 . . ?
C00W C00H C00E 122.4(14) . . ?
C00W C00H H00H 118.8 . . ?
O002 C00I C010 115.1(13) . . ?
C02G C00I O002 122.2(14) . . ?
C02G C00I C010 122.6(14) . . ?
C00T C00J C00V 119.9(14) . . ?
C023 C00J C00T 117.9(15) . . ?
C023 C00J C00V 122.2(15) . . ?
C00L C00K C025 122.4(16) . . ?
C00L C00K C028 118.7(15) . . ?
C028 C00K C025 118.9(17) . . ?
C00K C00L H00L 118.5 . . ?
C00K C00L C01E 122.9(16) . . ?
C01E C00L H00L 118.5 . . ?
O001 C00M C00B 114.2(14) . . ?
C00F C00M O001 123.2(13) . . ?
C00F C00M C00B 122.4(14) . . ?
C00G C00N H00N 119.4 . . ?
C02D C00N C00G 121.3(16) . . ?
C02D C00N H00N 119.4 . . ?
C00Y C00O C01Q 125.1(16) . . ?
C01U C00O C00Y 118.6(16) . . ?
C01U C00O C01Q 116.0(18) . . ?
C00B C00P C00E 119.8(13) . . ?
C00B C00P C01G 119.6(14) . . ?
C01G C00P C00E 120.6(14) . . ?
C017 C00R H00R 119.3 . . ?
C017 C00R C02N 121.4(17) . . ?
C02N C00R H00R 119.3 . . ?
C010 C00S H00S 119.9 . . ?
C013 C00S H00S 119.9 . . ?
C013 C00S C010 120.2(15) . . ?
C00J C00T H00T 119.9 . . ?
C029 C00T C00J 120.2(16) . . ?
C029 C00T H00T 119.9 . . ?
C01B C00U C01D 119.8(17) . . ?
C01B C00U C035 118.9(18) . . ?
C01D C00U C035 120.3(17) . . ?
C011 C00V C00J 120.5(14) . . ?
C01G C00V C00J 117.9(14) . . ?
C01G C00V C011 121.6(14) . . ?
C00H C00W C00G 122.8(14) . . ?
C00H C00W C01X 118.8(15) . . ?
C01X C00W C00G 118.4(14) . . ?
C01V C00X C01D 123.2(18) . . ?
C01V C00X C02R 116.9(16) . . ?
C02R C00X C01D 119.8(16) . . ?
C00O C00Y C017 121.3(16) . . ?
C01C C00Y C00O 118.7(15) . . ?
C01C C00Y C017 120.1(17) . . ?
C01J C00Z C01A 124.5(16) . . ?
C01J C00Z C01T 115.5(16) . . ?
C01T C00Z C01A 119.9(15) . . ?
C00S C010 C00I 121.6(14) . . ?
C019 C010 C00I 118.1(14) . . ?
C019 C010 C00S 120.3(14) . . ?
C00V C011 C01I 118.5(14) . . ?
C00V C011 C02S 124.1(15) . . ?
C01I C011 C02S 117.0(16) . . ?
C00D C012 H012 119.5 . . ?
C01X C012 C00D 121.0(14) . . ?
C01X C012 H012 119.5 . . ?
C00S C013 C01A 120.8(15) . . ?
C00S C013 C01F 118.0(16) . . ?
C01A C013 C01F 120.9(16) . . ?
C019 C014 H014 118.4 . . ?
C01A C014 H014 118.4 . . ?
C01A C014 C019 123.2(15) . . ?
C01T C015 H015 118.5 . . ?
C01T C015 C02C 123.0(16) . . ?
C02C C015 H015 118.5 . . ?
C01O C016 C01E 121.4(16) . . ?
C01Y C016 C01E 118.9(16) . . ?
C01Y C016 C01O 119.5(18) . . ?
C00R C017 C00Y 123.5(18) . . ?
C00R C017 C018 117.6(15) . . ?
C018 C017 C00Y 118.8(16) . . ?
C017 C018 H018 118.9 . . ?
C030 C018 C017 122.2(17) . . ?
C030 C018 H018 118.9 . . ?
C010 C019 C01W 120.2(14) . . ?
C014 C019 C010 117.1(14) . . ?
C014 C019 C01W 122.7(13) . . ?
C013 C01A C00Z 121.2(15) . . ?
C014 C01A C00Z 120.5(15) . . ?
C014 C01A C013 118.3(15) . . ?
C00U C01B H01B 118.8 . . ?
C00U C01B C01H 122.4(19) . . ?
C01H C01B H01B 118.8 . . ?
C00Y C01C H01C 117.5 . . ?
C00Y C01C C01P 124.9(18) . . ?
C01P C01C H01C 117.5 . . ?
C00U C01D C00X 120.2(16) . . ?
C01S C01D C00U 118.9(16) . . ?
C01S C01D C00X 120.5(17) . . ?
C00L C01E C016 120.3(16) . . ?
C02M C01E C00L 115.5(18) . . ?
C02M C01E C016 124.2(17) . . ?
O009 C01F C013 121.9(17) . . ?
O009 C01F H01F 119.0 . . ?
C013 C01F H01F 119.0 . . ?
C00P C01G H01G 120.4 . . ?
C00V C01G C00P 119.2(14) . . ?
C00V C01G H01G 120.4 . . ?
C01B C01H C025 118.2(17) . . ?
C020 C01H C01B 121.0(18) . . ?
C020 C01H C025 120.8(18) . . ?
C00B C01I C011 120.0(15) . . ?
C00B C01I H01I 120.0 . . ?
C011 C01I H01I 120.0 . . ?
C00Z C01J H01J 117.8 . . ?
C00Z C01J C02A 124.5(16) . . ?
C02A C01J H01J 117.8 . . ?
C023 C01K C02F 117.8(15) . . ?
C02K C01K C023 123.9(17) . . ?
C02K C01K C02F 118.1(15) . . ?
O005 C01L C020 123.1(19) . . ?
O005 C01L C028 116.2(17) . . ?
C020 C01L C028 120.7(17) . . ?
C00G C01M H01M 118.5 . . ?
C00G C01M C01W 123.0(15) . . ?
C01W C01M H01M 118.5 . . ?
O006 C01N C01R 120.1(18) . . ?
O006 C01N C02B 119.7(16) . . ?
C01R C01N C02B 120.2(18) . . ?
C016 C01O H01O 119.5 . . ?
C016 C01O C021 121.0(16) . . ?
C021 C01O H01O 119.5 . . ?
C01C C01P C021 124.4(16) . . ?
C01R C01P C01C 116.5(16) . . ?
C01R C01P C021 119.1(14) . . ?
O008 C01Q C00O 126(2) . . ?
O008 C01Q H01Q 116.8 . . ?
C00O C01Q H01Q 116.8 . . ?
C01P C01R C01N 121.0(17) . . ?
C01P C01R C01U 119.3(15) . . ?
C01U C01R C01N 119.7(18) . . ?
C01D C01S H01S 119.1 . . ?
C01D C01S C025 121.7(18) . . ?
C025 C01S H01S 119.1 . . ?
C00Z C01T H01T 119.7 . . ?
C015 C01T C00Z 120.5(17) . . ?
C015 C01T H01T 119.7 . . ?
C00O C01U C01R 121.9(18) . . ?
C00O C01U H01U 119.0 . . ?
C01R C01U H01U 119.0 . . ?
C00X C01V H01V 118.7 . . ?
C00X C01V C02Z 122.6(17) . . ?
C02Z C01V H01V 118.7 . . ?
C01M C01W C019 123.6(14) . . ?
C01M C01W C022 117.5(15) . . ?
C022 C01W C019 118.9(14) . . ?
C00W C01X H01X 120.2 . . ?
C012 C01X C00W 119.6(15) . . ?
C012 C01X H01X 120.2 . . ?
C016 C01Y H01Y 119.6 . . ?
C016 C01Y C02P 120.8(17) . . ?
C02P C01Y H01Y 119.6 . . ?
H01A C01Z H01D 107.8 . . ?
C027 C01Z H01A 109.1 . . ?
C027 C01Z H01D 109.1 . . ?
C027 C01Z C02V 112.7(16) . . ?
C02V C01Z H01A 109.1 . . ?
C02V C01Z H01D 109.1 . . ?
O00C C020 C01H 119.7(18) . . ?
O00C C020 C01L 119.6(18) . . ?
C01L C020 C01H 120.6(18) . . ?
C01O C021 C01P 122.2(15) . . ?
C024 C021 C01O 117.8(16) . . ?
C024 C021 C01P 119.9(16) . . ?
C01W C022 C02G 118.9(15) . . ?
C02D C022 C01W 120.0(14) . . ?
C02D C022 C02G 121.1(14) . . ?
C00J C023 C01K 123.7(16) . . ?
C00J C023 H023 118.1 . . ?
C01K C023 H023 118.1 . . ?
C021 C024 C02B 119.6(16) . . ?
C02P C024 C021 121.2(19) . . ?
C02P C024 C02B 119.1(16) . . ?
C01H C025 C00K 118.3(16) . . ?
C01S C025 C00K 122.6(17) . . ?
C01S C025 C01H 118.9(17) . . ?
O002 C026 H02A 110.5 . . ?
O002 C026 H02B 110.5 . . ?
O002 C026 C027 106.1(14) . . ?
H02A C026 H02B 108.7 . . ?
C027 C026 H02A 110.5 . . ?
C027 C026 H02B 110.5 . . ?
C01Z C027 C026 114.6(16) . . ?
C01Z C027 H02C 108.6 . . ?
C01Z C027 H02D 108.6 . . ?
C026 C027 H02C 108.6 . . ?
C026 C027 H02D 108.6 . . ?
H02C C027 H02D 107.6 . . ?
C00K C028 C01L 120.4(17) . . ?
C00K C028 C02X 117.4(17) . . ?
C02X C028 C01L 122.1(17) . . ?
C00T C029 H029 118.3 . . ?
C00T C029 C02F 123.5(16) . . ?
C02F C029 H029 118.3 . . ?
C01J C02A C02I 122.7(16) . . ?
C02C C02A C01J 118.6(15) . . ?
C02C C02A C02I 118.6(16) . . ?
O007 C02B C01N 120.6(17) . . ?
O007 C02B C024 119.2(16) . . ?
C01N C02B C024 120.2(15) . . ?
C02A C02C C015 117.7(16) . . ?
C02A C02C C02Y 119.7(15) . . ?
C02Y C02C C015 122.5(16) . . ?
C00N C02D C022 120.1(15) . . ?
C00N C02D H02E 119.9 . . ?
C022 C02D H02E 119.9 . . ?
C02K C02E C02N 118.9(15) . . ?
C02K C02E C030 122.9(17) . . ?
C030 C02E C02N 118.2(15) . . ?
C029 C02F C01K 116.7(14) . . ?
C02J C02F C01K 119.5(15) . . ?
C02J C02F C029 123.8(16) . . ?
O004 C02G C022 115.4(15) . . ?
C00I C02G O004 123.4(15) . . ?
C00I C02G C022 121.2(15) . . ?
C02A C02I H02I 119.2 . . ?
C02W C02I C02A 121.6(17) . . ?
C02W C02I H02I 119.2 . . ?
C02F C02J H02J 118.9 . . ?
C02F C02J C02N 122.3(16) . . ?
C02N C02J H02J 118.9 . . ?
C01K C02K H02K 118.4 . . ?
C02E C02K C01K 123.2(16) . . ?
C02E C02K H02K 118.4 . . ?
O004 C02L H02F 110.2 . . ?
O004 C02L H02G 110.2 . . ?
O004 C02L C03D 107.5(15) . . ?
H02F C02L H02G 108.5 . . ?
C03D C02L H02F 110.2 . . ?
C03D C02L H02G 110.2 . . ?
C01E C02M H02M 118.4 . . ?
C02X C02M C01E 123.3(19) . . ?
C02X C02M H02M 118.4 . . ?
C00R C02N C02E 119.8(15) . . ?
C00R C02N C02J 122.3(16) . . ?
C02J C02N C02E 117.9(15) . . ?
H02H C02O H02L 107.7 . . ?
C02T C02O H02H 108.9 . . ?
C02T C02O H02L 108.9 . . ?
C033 C02O H02H 108.9 . . ?
C033 C02O H02L 108.9 . . ?
C033 C02O C02T 113.3(18) . . ?
C01Y C02P H02P 120.2 . . ?
C024 C02P C01Y 119.5(17) . . ?
C024 C02P H02P 120.2 . . ?
O003 C02Q H02N 110.8 . . ?
O003 C02Q H02O 110.8 . . ?
O003 C02Q C037 104.6(16) . . ?
H02N C02Q H02O 108.9 . . ?
C037 C02Q H02N 110.8 . . ?
C037 C02Q H02O 110.8 . . ?
C00X C02R H02R 118.8 . . ?
C02U C02R C00X 122.5(16) . . ?
C02U C02R H02R 118.8 . . ?
O00A C02S C011 124.2(18) . . ?
O00A C02S H02S 117.9 . . ?
C011 C02S H02S 117.9 . . ?
O001 C02T C02O 106.4(15) . . ?
O001 C02T H02Q 110.4 . . ?
O001 C02T H02T 110.4 . . ?
C02O C02T H02Q 110.4 . . ?
C02O C02T H02T 110.4 . . ?
H02Q C02T H02T 108.6 . . ?
C02R C02U H02U 119.6 . . ?
C02R C02U C02W 120.8(17) . . ?
C02W C02U H02U 119.6 . . ?
C01Z C02V H02V 109.5 . . ?
C01Z C02V H02W 109.5 . . ?
C01Z C02V H02X 109.5 . . ?
H02V C02V H02W 109.5 . . ?
H02V C02V H02X 109.5 . . ?
H02W C02V H02X 109.5 . . ?
C02I C02W C02U 122.2(17) . . ?
C02I C02W C02Z 119.0(15) . . ?
C02Z C02W C02U 118.5(16) . . ?
C028 C02X H02Y 118.9 . . ?
C02M C02X C028 122.1(18) . . ?
C02M C02X H02Y 118.9 . . ?
C02C C02Y H02Z 119.7 . . ?
C02Z C02Y C02C 120.6(15) . . ?
C02Z C02Y H02Z 119.7 . . ?
C02W C02Z C01V 118.7(15) . . ?
C02Y C02Z C01V 121.0(16) . . ?
C02Y C02Z C02W 120.3(16) . . ?
C018 C030 C02E 120.5(18) . . ?
C018 C030 H030 119.8 . . ?
C02E C030 H030 119.8 . . ?
H03A C031 H03B 107.6 . . ?
C036 C031 H03A 108.6 . . ?
C036 C031 H03B 108.6 . . ?
C036 C031 C03A 114.8(18) . . ?
C03A C031 H03A 108.6 . . ?
C03A C031 H03B 108.6 . . ?
O007 C032 H03C 110.2 . . ?
O007 C032 H03D 110.2 . . ?
O007 C032 C034 107.5(19) . . ?
H03C C032 H03D 108.5 . . ?
C034 C032 H03C 110.2 . . ?
C034 C032 H03D 110.2 . . ?
C02O C033 H03G 104.8 . . ?
C02O C033 H03H 104.8 . . ?
C02O C033 H03E 107.7 . . ?
C02O C033 H03F 107.7 . . ?
C02O C033 C03R 118(3) . . ?
H03G C033 H03H 105.7 . . ?
H03E C033 H03F 107.1 . . ?
C03N C033 C02O 130(3) . . ?
C03N C033 H03G 104.8 . . ?
C03N C033 H03H 104.7 . . ?
C03R C033 H03E 107.7 . . ?
C03R C033 H03F 107.7 . . ?
C032 C034 H03I 108.0 . . ?
C032 C034 H03J 108.0 . . ?
H03I C034 H03J 107.2 . . ?
C03U C034 C032 117(2) . . ?
C03U C034 H03I 108.0 . . ?
C03U C034 H03J 108.0 . . ?
O00Q C035 C00U 121(2) . . ?
O00Q C035 H035 119.3 . . ?
C00U C035 H035 119.3 . . ?
O006 C036 C031 107.9(17) . . ?
O006 C036 H03K 110.1 . . ?
O006 C036 H03L 110.1 . . ?
C031 C036 H03K 110.1 . . ?
C031 C036 H03L 110.1 . . ?
H03K C036 H03L 108.4 . . ?
C02Q C037 H03M 107.9 . . ?
C02Q C037 H03N 107.9 . . ?
H03M C037 H03N 107.2 . . ?
C038 C037 C02Q 118(2) . . ?
C038 C037 H03M 107.9 . . ?
C038 C037 H03N 107.9 . . ?
C037 C038 H03O 109.3 . . ?
C037 C038 H03P 109.3 . . ?
C037 C038 C03E 111(3) . . ?
H03O C038 H03P 108.0 . . ?
C03E C038 H03O 109.3 . . ?
C03E C038 H03P 109.3 . . ?
C031 C03A H03Q 110.4 . . ?
C031 C03A H03R 110.4 . . ?
H03Q C03A H03R 108.6 . . ?
C03H C03A C031 106(2) . . ?
C03H C03A H03Q 110.4 . . ?
C03H C03A H03R 110.4 . . ?
C02L C03D H03U 107.3 . . ?
C02L C03D H03V 107.3 . . ?
C02L C03D H03S 102.0 . . ?
C02L C03D H03T 102.0 . . ?
C02L C03D C03L 140(3) . . ?
H03U C03D H03V 106.9 . . ?
H03S C03D H03T 104.8 . . ?
C03K C03D C02L 120(2) . . ?
C03K C03D H03U 107.3 . . ?
C03K C03D H03V 107.3 . . ?
C03L C03D H03S 102.0 . . ?
C03L C03D H03T 102.0 . . ?
C038 C03E H03W 109.5 . . ?
C038 C03E H03X 109.5 . . ?
C038 C03E H03Y 109.5 . . ?
H03W C03E H03X 109.5 . . ?
H03W C03E H03Y 109.5 . . ?
H03X C03E H03Y 109.5 . . ?
O00C C03F H03Z 107.9 . . ?
O00C C03F H 107.9 . . ?
O00C C03F C9 118(3) . . ?
H03Z C03F H 107.2 . . ?
C9 C03F H03Z 107.9 . . ?
C9 C03F H 107.9 . . ?
O005 C03G H03 109.3 . . ?
O005 C03G HA 109.3 . . ?
O005 C03G C03X 112(2) . . ?
H03 C03G HA 107.9 . . ?
C03X C03G H03 109.3 . . ?
C03X C03G HA 109.3 . . ?
C03A C03H H1 109.5 . . ?
C03A C03H HB 109.5 . . ?
C03A C03H HC 109.5 . . ?
H1 C03H HB 109.5 . . ?
H1 C03H HC 109.5 . . ?
HB C03H HC 109.5 . . ?
C03D C03K H2 112.1 . . ?
C03D C03K HD 112.1 . . ?
C03D C03K C03Z 98(2) . . ?
H2 C03K HD 109.8 . . ?
C03Z C03K H2 112.1 . . ?
C03Z C03K HD 112.1 . . ?
C03D C03L H3 112.4 . . ?
C03D C03L HE 112.4 . . ?
C03D C03L C03Z 97(2) . . ?
H3 C03L HE 109.9 . . ?
C03Z C03L H3 112.4 . . ?
C03Z C03L HE 112.4 . . ?
C033 C03N H4 109.5 . . ?
C033 C03N HF 109.5 . . ?
C033 C03N HG 109.5 . . ?
H4 C03N HF 109.5 . . ?
H4 C03N HG 109.5 . . ?
HF C03N HG 109.5 . . ?
C033 C03R H5 109.5 . . ?
C033 C03R HH 109.5 . . ?
C033 C03R HI 109.5 . . ?
H5 C03R HH 109.5 . . ?
H5 C03R HI 109.5 . . ?
HH C03R HI 109.5 . . ?
C034 C03U H6 108.1 . . ?
C034 C03U HJ 108.1 . . ?
C034 C03U C1 116.9(11) . . ?
H6 C03U HJ 107.3 . . ?
C1 C03U H6 108.1 . . ?
C1 C03U HJ 108.1 . . ?
C03G C03X H7 111.1 . . ?
C03G C03X HK 111.1 . . ?
H7 C03X HK 109.1 . . ?
C2 C03X C03G 103.4(18) . . ?
C2 C03X H7 111.1 . . ?
C2 C03X HK 111.1 . . ?
C03K C03Z HL 119.3 . . ?
C03K C03Z HM 109.6 . . ?
C03K C03Z HN 112.0 . . ?
C03L C03Z H8 102.1 . . ?
C03L C03Z HO 104.3 . . ?
C03L C03Z HP 112.4 . . ?
HL C03Z HM 105.1 . . ?
HL C03Z HN 109.6 . . ?
HM C03Z HN 99.1 . . ?
H8 C03Z HO 103.5 . . ?
H8 C03Z HP 113.9 . . ?
HO C03Z HP 118.8 . . ?
H7A C7 H7B 109.1 . . ?
C9 C7 H7A 111.1 . . ?
C9 C7 H7B 111.1 . . ?
C23 C7 H7A 111.1 . . ?
C23 C7 H7B 111.1 . . ?
C23 C7 C9 103.3(19) . . ?
C03F C9 C7 102.9(18) . . ?
C03F C9 H9A 111.2 . . ?
C03F C9 H9B 111.2 . . ?
C7 C9 H9A 111.2 . . ?
C7 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C03U C1 H1A 110.1 . . ?
C03U C1 H1B 99.8 . . ?
C03U C1 H1C 107.3 . . ?
H1A C1 H1B 112.9 . . ?
H1A C1 H1C 112.9 . . ?
H1B C1 H1C 112.9 . . ?
C03X C2 H2A 111.1 . . ?
C03X C2 H2B 111.1 . . ?
C03X C2 C4 103.1(19) . . ?
H2A C2 H2B 109.1 . . ?
C4 C2 H2A 111.1 . . ?
C4 C2 H2B 111.1 . . ?
C2 C4 H4A 109.3 . . ?
C2 C4 H4B 108.6 . . ?
C2 C4 H4C 110.5 . . ?
H4A C4 H4B 107.7 . . ?
H4A C4 H4C 108.6 . . ?
H4B C4 H4C 112.1 . . ?

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
O002 C00I C010 C00S 5(2) . . . . ?
O002 C00I C010 C019 -177.0(13) . . . . ?
O002 C00I C02G O004 -2(3) . . . . ?
O002 C00I C02G C022 177.5(13) . . . . ?
O002 C026 C027 C01Z 67(2) . . . . ?
O003 C00F C00M O001 -6(3) . . . . ?
O003 C00F C00M C00B 180.0(15) . . . . ?
O003 C02Q C037 C038 74(3) . . . . ?
O004 C02L C03D C03K 71(3) . . . . ?
O004 C02L C03D C03L -34(6) . . . . ?
O005 C01L C020 O00C -2(3) . . . . ?
O005 C01L C020 C01H -178.5(18) . . . . ?
O005 C01L C028 C00K 176.2(18) . . . . ?
O005 C01L C028 C02X -1(3) . . . . ?
O005 C03G C03X C2 -58(4) . . . . ?
O006 C01N C01R C01P -178.9(16) . . . . ?
O006 C01N C01R C01U 3(3) . . . . ?
O006 C01N C02B O007 0(3) . . . . ?
O006 C01N C02B C024 177.9(16) . . . . ?
O007 C032 C034 C03U -55(3) . . . . ?
C00B C00P C01G C00V 0(2) . . . . ?
O00C C03F C9 C7 59(4) . . . . ?
C00D C00E C00H C00W 1(2) . . . . ?
C00D C00E C00P C00B -1(2) . . . . ?
C00D C00E C00P C01G 177.6(15) . . . . ?
C00D C00F C00M O001 178.3(14) . . . . ?
C00D C00F C00M C00B 4(2) . . . . ?
C00D C012 C01X C00W -4(2) . . . . ?
C00E C00D C00F O003 177.2(15) . . . . ?
C00E C00D C00F C00M -7(2) . . . . ?
C00E C00D C012 C01X 0(3) . . . . ?
C00E C00H C00W C00G 176.1(14) . . . . ?
C00E C00H C00W C01X -4(2) . . . . ?
C00E C00P C01G C00V -178.7(15) . . . . ?
C00F O003 C02Q C037 170.5(16) . . . . ?
C00F C00D C00E C00H -176.8(15) . . . . ?
C00F C00D C00E C00P 5(2) . . . . ?
C00F C00D C012 C01X 178.5(15) . . . . ?
C00G C00N C02D C022 1(2) . . . . ?
C00G C00W C01X C012 -174.4(15) . . . . ?
C00G C01M C01W C019 176.3(16) . . . . ?
C00G C01M C01W C022 -1(2) . . . . ?
C00H C00E C00P C00B -178.9(14) . . . . ?
C00H C00E C00P C01G -1(2) . . . . ?
C00H C00W C01X C012 6(2) . . . . ?
C00I O002 C026 C027 178.2(14) . . . . ?
C00I C010 C019 C014 179.4(14) . . . . ?
C00I C010 C019 C01W -1(2) . . . . ?
C00J C00T C029 C02F 5(3) . . . . ?
C00J C00V C011 C01I 176.7(16) . . . . ?
C00J C00V C011 C02S -11(3) . . . . ?
C00J C00V C01G C00P -177.4(15) . . . . ?
C00K C00L C01E C016 -179.2(17) . . . . ?
C00K C00L C01E C02M 3(3) . . . . ?
C00K C028 C02X C02M 3(3) . . . . ?
C00L C00K C025 C01H -179.7(17) . . . . ?
C00L C00K C025 C01S -5(3) . . . . ?
C00L C00K C028 C01L -175.5(18) . . . . ?
C00L C00K C028 C02X 2(3) . . . . ?
C00L C01E C02M C02X 2(3) . . . . ?
C00M O001 C02T C02O 155.3(15) . . . . ?
C00M C00B C00P C00E -2(2) . . . . ?
C00M C00B C00P C01G 179.8(15) . . . . ?
C00M C00B C01I C011 179.6(15) . . . . ?
C00N C00G C00W C00H 142.0(17) . . . . ?
C00N C00G C00W C01X -38(2) . . . . ?
C00N C00G C01M C01W 2(2) . . . . ?
C00O C00Y C017 C00R -45(3) . . . . ?
C00O C00Y C017 C018 137(2) . . . . ?
C00O C00Y C01C C01P 4(3) . . . . ?
C00P C00B C00M O001 -174.5(14) . . . . ?
C00P C00B C00M C00F 0(2) . . . . ?
C00P C00B C01I C011 0(3) . . . . ?
C00P C00E C00H C00W 178.7(16) . . . . ?
C00R C017 C018 C030 6(3) . . . . ?
C00S C010 C019 C014 -2(2) . . . . ?
C00S C010 C019 C01W 177.6(15) . . . . ?
C00S C013 C01A C00Z 177.4(16) . . . . ?
C00S C013 C01A C014 -2(2) . . . . ?
C00S C013 C01F O009 -21(3) . . . . ?
C00T C00J C00V C011 134.6(18) . . . . ?
C00T C00J C00V C01G -46(2) . . . . ?
C00T C00J C023 C01K 0(3) . . . . ?
C00T C029 C02F C01K -6(3) . . . . ?
C00T C029 C02F C02J 174.6(19) . . . . ?
C00U C01B C01H C020 -177.0(19) . . . . ?
C00U C01B C01H C025 1(3) . . . . ?
C00U C01D C01S C025 -1(3) . . . . ?
C00V C00J C00T C029 177.6(17) . . . . ?
C00V C00J C023 C01K -179.3(17) . . . . ?
C00V C011 C01I C00B 2(2) . . . . ?
C00V C011 C02S O00A 169.9(19) . . . . ?
C00W C00G C00N C02D 176.7(15) . . . . ?
C00W C00G C01M C01W -176.7(14) . . . . ?
C00X C01D C01S C025 -174.1(18) . . . . ?
C00X C01V C02Z C02W 1(3) . . . . ?
C00X C01V C02Z C02Y -177.8(19) . . . . ?
C00X C02R C02U C02W -2(4) . . . . ?
C00Y C00O C01Q O008 166(2) . . . . ?
C00Y C00O C01U C01R 2(3) . . . . ?
C00Y C017 C018 C030 -176.2(17) . . . . ?
C00Y C01C C01P C01R -1(3) . . . . ?
C00Y C01C C01P C021 -179.3(19) . . . . ?
C00Z C01J C02A C02C -1(3) . . . . ?
C00Z C01J C02A C02I -177.5(17) . . . . ?
C010 C00I C02G O004 179.9(14) . . . . ?
C010 C00I C02G C022 -1(3) . . . . ?
C010 C00S C013 C01A 1(3) . . . . ?
C010 C00S C013 C01F -172.5(16) . . . . ?
C010 C019 C01W C01M -178.4(14) . . . . ?
C010 C019 C01W C022 -1(2) . . . . ?
C011 C00V C01G C00P 2(2) . . . . ?
C012 C00D C00E C00H 1(2) . . . . ?
C012 C00D C00E C00P -176.9(15) . . . . ?
C012 C00D C00F O003 -1(2) . . . . ?
C012 C00D C00F C00M 175.2(17) . . . . ?
C013 C00S C010 C00I 178.7(15) . . . . ?
C013 C00S C010 C019 1(2) . . . . ?
C014 C019 C01W C01M 2(2) . . . . ?
C014 C019 C01W C022 179.0(14) . . . . ?
C015 C02C C02Y C02Z -179.7(18) . . . . ?
C016 C01E C02M C02X -176.3(19) . . . . ?
C016 C01O C021 C01P 178.4(18) . . . . ?
C016 C01O C021 C024 -3(3) . . . . ?
C016 C01Y C02P C024 0(3) . . . . ?
C017 C00R C02N C02E 5(3) . . . . ?
C017 C00R C02N C02J -177.8(17) . . . . ?
C017 C00Y C01C C01P -177.6(18) . . . . ?
C017 C018 C030 C02E -4(3) . . . . ?
C019 C014 C01A C00Z -179.3(15) . . . . ?
C019 C014 C01A C013 0(2) . . . . ?
C019 C01W C022 C02D -177.6(15) . . . . ?
C019 C01W C022 C02G 2(2) . . . . ?
C01A C00Z C01J C02A 179.4(17) . . . . ?
C01A C00Z C01T C015 -178.1(16) . . . . ?
C01A C013 C01F O009 164.9(17) . . . . ?
C01A C014 C019 C010 2(2) . . . . ?
C01A C014 C019 C01W -177.8(15) . . . . ?
C01B C00U C01D C00X 176.7(19) . . . . ?
C01B C00U C01D C01S 4(3) . . . . ?
C01B C00U C035 O00Q -21(3) . . . . ?
C01B C01H C020 O00C 4(3) . . . . ?
C01B C01H C020 C01L -179(2) . . . . ?
C01B C01H C025 C00K 176.6(18) . . . . ?
C01B C01H C025 C01S 1(3) . . . . ?
C01C C00Y C017 C00R 136(2) . . . . ?
C01C C00Y C017 C018 -41(3) . . . . ?
C01C C01P C01R C01N -178.6(18) . . . . ?
C01C C01P C01R C01U 0(3) . . . . ?
C01C C01P C021 C01O -4(3) . . . . ?
C01C C01P C021 C024 178.3(17) . . . . ?
C01D C00U C01B C01H -4(3) . . . . ?
C01D C00U C035 O00Q 171(2) . . . . ?
C01D C00X C01V C02Z 179.3(18) . . . . ?
C01D C00X C02R C02U -178.9(19) . . . . ?
C01D C01S C025 C00K -176.5(18) . . . . ?
C01D C01S C025 C01H -1(3) . . . . ?
C01E C016 C01O C021 -172.9(16) . . . . ?
C01E C016 C01Y C02P 174.6(17) . . . . ?
C01E C02M C02X C028 -4(3) . . . . ?
C01F C013 C01A C00Z -9(2) . . . . ?
C01F C013 C01A C014 172.1(16) . . . . ?
C01G C00V C011 C01I -3(2) . . . . ?
C01G C00V C011 C02S 169.1(18) . . . . ?
C01I C00B C00M O001 6(2) . . . . ?
C01I C00B C00M C00F -179.0(17) . . . . ?
C01I C00B C00P C00E 177.4(16) . . . . ?
C01I C00B C00P C01G -1(2) . . . . ?
C01I C011 C02S O00A -18(3) . . . . ?
C01J C00Z C01A C013 -46(2) . . . . ?
C01J C00Z C01A C014 133.5(18) . . . . ?
C01J C00Z C01T C015 4(3) . . . . ?
C01J C02A C02C C015 3(3) . . . . ?
C01J C02A C02C C02Y -179.1(16) . . . . ?
C01J C02A C02I C02W 179.3(18) . . . . ?
C01K C02F C02J C02N 2(3) . . . . ?
C01L O005 C03G C03X -175(2) . . . . ?
C01L C028 C02X C02M 179.7(19) . . . . ?
C01M C00G C00N C02D -2(2) . . . . ?
C01M C00G C00W C00H -39(2) . . . . ?
C01M C00G C00W C01X 140.9(17) . . . . ?
C01M C01W C022 C02D 0(2) . . . . ?
C01M C01W C022 C02G 179.1(14) . . . . ?
C01N O006 C036 C031 -177.5(16) . . . . ?
C01N C01R C01U C00O 178.1(18) . . . . ?
C01O C016 C01E C00L -41(3) . . . . ?
C01O C016 C01E C02M 137(2) . . . . ?
C01O C016 C01Y C02P 0(3) . . . . ?
C01O C021 C024 C02B -179.7(16) . . . . ?
C01O C021 C024 C02P 3(3) . . . . ?
C01P C01R C01U C00O 0(3) . . . . ?
C01P C021 C024 C02B -1(3) . . . . ?
C01P C021 C024 C02P -178.3(18) . . . . ?
C01Q C00O C00Y C017 -9(3) . . . . ?
C01Q C00O C00Y C01C 169(2) . . . . ?
C01Q C00O C01U C01R -171(2) . . . . ?
C01R C01N C02B O007 179.0(17) . . . . ?
C01R C01N C02B C024 -3(3) . . . . ?
C01R C01P C021 C01O 178.6(16) . . . . ?
C01R C01P C021 C024 0(3) . . . . ?
C01T C00Z C01A C013 137.0(18) . . . . ?
C01T C00Z C01A C014 -44(2) . . . . ?
C01T C00Z C01J C02A -3(3) . . . . ?
C01T C015 C02C C02A -2(3) . . . . ?
C01T C015 C02C C02Y -179.6(19) . . . . ?
C01U C00O C00Y C017 177.3(18) . . . . ?
C01U C00O C00Y C01C -4(3) . . . . ?
C01U C00O C01Q O008 -20(4) . . . . ?
C01V C00X C01D C00U -43(3) . . . . ?
C01V C00X C01D C01S 130(2) . . . . ?
C01V C00X C02R C02U 1(4) . . . . ?
C01W C022 C02D C00N 0(2) . . . . ?
C01W C022 C02G O004 178.5(14) . . . . ?
C01W C022 C02G C00I -1(2) . . . . ?
C01Y C016 C01E C00L 144(2) . . . . ?
C01Y C016 C01E C02M -38(3) . . . . ?
C01Y C016 C01O C021 2(3) . . . . ?
C020 O00C C03F C9 -172(2) . . . . ?
C020 C01H C025 C00K -5(3) . . . . ?
C020 C01H C025 C01S 179.6(18) . . . . ?
C020 C01L C028 C00K -5(3) . . . . ?
C020 C01L C028 C02X 178(2) . . . . ?
C021 C01P C01R C01N -1(3) . . . . ?
C021 C01P C01R C01U 177.5(17) . . . . ?
C021 C024 C02B O007 -179.1(16) . . . . ?
C021 C024 C02B C01N 3(3) . . . . ?
C021 C024 C02P C01Y -2(3) . . . . ?
C023 C00J C00T C029 -2(3) . . . . ?
C023 C00J C00V C011 -46(2) . . . . ?
C023 C00J C00V C01G 134.0(18) . . . . ?
C023 C01K C02F C029 4(3) . . . . ?
C023 C01K C02F C02J -176.6(17) . . . . ?
C023 C01K C02K C02E 176.7(19) . . . . ?
C025 C00K C00L C01E 178.2(19) . . . . ?
C025 C00K C028 C01L 2(3) . . . . ?
C025 C00K C028 C02X 179.3(18) . . . . ?
C025 C01H C020 O00C -174.4(18) . . . . ?
C025 C01H C020 C01L 2(3) . . . . ?
C026 O002 C00I C010 -102.1(17) . . . . ?
C026 O002 C00I C02G 79(2) . . . . ?
C028 C00K C00L C01E -4(3) . . . . ?
C028 C00K C025 C01H 3(3) . . . . ?
C028 C00K C025 C01S 177.9(18) . . . . ?
C028 C01L C020 O00C 179.5(18) . . . . ?
C028 C01L C020 C01H 3(3) . . . . ?
C029 C02F C02J C02N -178.9(18) . . . . ?
C02A C02C C02Y C02Z 3(3) . . . . ?
C02A C02I C02W C02U -176.7(19) . . . . ?
C02A C02I C02W C02Z -3(3) . . . . ?
C02B O007 C032 C034 -177(2) . . . . ?
C02B C01N C01R C01P 2(3) . . . . ?
C02B C01N C01R C01U -176.4(18) . . . . ?
C02B C024 C02P C01Y -178.9(16) . . . . ?
C02C C015 C01T C00Z -2(3) . . . . ?
C02C C02A C02I C02W 3(3) . . . . ?
C02C C02Y C02Z C01V 175.0(18) . . . . ?
C02C C02Y C02Z C02W -4(3) . . . . ?
C02D C022 C02G O004 -2(2) . . . . ?
C02D C022 C02G C00I 178.5(17) . . . . ?
C02F C01K C023 C00J -1(3) . . . . ?
C02F C01K C02K C02E 2(3) . . . . ?
C02F C02J C02N C00R -179.7(17) . . . . ?
C02F C02J C02N C02E -2(3) . . . . ?
C02G O004 C02L C03D 173.6(18) . . . . ?
C02G C00I C010 C00S -176.5(17) . . . . ?
C02G C00I C010 C019 2(2) . . . . ?
C02G C022 C02D C00N -179.1(15) . . . . ?
C02I C02A C02C C015 -179.9(16) . . . . ?
C02I C02A C02C C02Y -2(3) . . . . ?
C02I C02W C02Z C01V -174.8(16) . . . . ?
C02I C02W C02Z C02Y 4(3) . . . . ?
C02K C01K C023 C00J -176.2(18) . . . . ?
C02K C01K C02F C029 178.9(17) . . . . ?
C02K C01K C02F C02J -1(3) . . . . ?
C02K C02E C02N C00R -180.0(16) . . . . ?
C02K C02E C02N C02J 2(3) . . . . ?
C02K C02E C030 C018 179.6(19) . . . . ?
C02L O004 C02G C00I 69(2) . . . . ?
C02L O004 C02G C022 -109.7(17) . . . . ?
C02L C03D C03K C03Z -171(2) . . . . ?
C02L C03D C03L C03Z 151(4) . . . . ?
C02N C00R C017 C00Y 176.1(17) . . . . ?
C02N C00R C017 C018 -7(3) . . . . ?
C02N C02E C02K C01K -2(3) . . . . ?
C02N C02E C030 C018 1(3) . . . . ?
C02P C024 C02B O007 -2(3) . . . . ?
C02P C024 C02B C01N 179.5(18) . . . . ?
C02Q O003 C00F C00D -89.9(18) . . . . ?
C02Q O003 C00F C00M 94.1(19) . . . . ?
C02Q C037 C038 C03E 179(3) . . . . ?
C02R C00X C01D C00U 137(2) . . . . ?
C02R C00X C01D C01S -50(3) . . . . ?
C02R C00X C01V C02Z -1(3) . . . . ?
C02R C02U C02W C02I 175(2) . . . . ?
C02R C02U C02W C02Z 2(3) . . . . ?
C02S C011 C01I C00B -171.0(17) . . . . ?
C02T O001 C00M C00B -133.9(16) . . . . ?
C02T O001 C00M C00F 52(2) . . . . ?
C02T C02O C033 C03N 32(5) . . . . ?
C02T C02O C033 C03R -60(4) . . . . ?
C02U C02W C02Z C01V -1(3) . . . . ?
C02U C02W C02Z C02Y 177.4(18) . . . . ?
C02V C01Z C027 C026 175.6(16) . . . . ?
C030 C02E C02K C01K 179.4(19) . . . . ?
C030 C02E C02N C00R -2(3) . . . . ?
C030 C02E C02N C02J -179.5(16) . . . . ?
C032 O007 C02B C01N 78(2) . . . . ?
C032 O007 C02B C024 -101(2) . . . . ?
C032 C034 C03U C1 176(2) . . . . ?
C033 C02O C02T O001 -179(2) . . . . ?
C035 C00U C01B C01H -172(2) . . . . ?
C035 C00U C01D C00X -15(3) . . . . ?
C035 C00U C01D C01S 171.9(18) . . . . ?
C036 O006 C01N C01R -100(2) . . . . ?
C036 O006 C01N C02B 80(2) . . . . ?
C036 C031 C03A C03H 179(2) . . . . ?
C03A C031 C036 O006 62(3) . . . . ?
C03F O00C C020 C01H -103(3) . . . . ?
C03F O00C C020 C01L 80(3) . . . . ?
C03G O005 C01L C020 82(3) . . . . ?
C03G O005 C01L C028 -99(2) . . . . ?
C03G C03X C2 C4 -145(3) . . . . ?
C23 C7 C9 C03F 100(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.386 -0.648 0.246 1335.9 122.5 ?
2 -0.730 -0.641 0.754 1335.9 122.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.207(9)
2 0.190(4)
3 0.281(4)
4 0.322(7)

_exptl_crystal_preparation       Luminescent
