# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_z1
_audit_block_doi                 10.5517/ccdc.csd.cc2m23xr
_database_code_depnum_ccdc_archive 'CCDC 2415114'
loop_
_audit_author_name
_audit_author_address
'Yecheng Shen'
;Zhejiang University
China
;
_audit_update_record             
;
2025-03-28 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C85 H86 F4 N8 O2 S5, C87 H90 F4 N8 O2 S5'
_chemical_formula_sum            'C172 H176 F8 N16 O4 S10'
_chemical_formula_weight         3003.88
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.2965(12)
_cell_length_b                   20.7153(15)
_cell_length_c                   24.3334(15)
_cell_angle_alpha                77.257(5)
_cell_angle_beta                 81.479(4)
_cell_angle_gamma                63.137(5)
_cell_volume                     8450.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7416
_cell_measurement_theta_min      2.428
_cell_measurement_theta_max      57.453

_exptl_crystal_description       Bloc
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.734
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4123
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48463
_diffrn_reflns_av_unetI/netI     0.1672
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.864
_diffrn_reflns_theta_max         46.495
_diffrn_reflns_theta_full        46.495
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14681
_reflns_number_gt                8679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00057(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14681
_refine_ls_number_parameters     1897
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1215
_refine_ls_wR_factor_ref         0.3464
_refine_ls_wR_factor_gt          0.3012
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S001 S 0.61031(15) 0.56270(16) 0.01229(11) 0.0748(8) Uani 1 1 d . . . . .
C1 C -0.056(2) 1.1531(17) 1.654(2) 0.50(2) Uani 1 1 d D U . . .
H1A H -0.031693 1.179742 1.626691 0.604 Uiso 1 1 calc R U . . .
H1B H -0.085414 1.182760 1.682544 0.604 Uiso 1 1 calc R U . . .
S002 S 0.51113(16) 0.80167(16) 1.08217(12) 0.0801(9) Uani 1 1 d . . . . .
F2 F 0.9573(8) 0.6570(9) 1.7087(6) 0.267(7) Uani 1 1 d . U . . .
S003 S 0.59361(17) 0.63727(17) 0.41507(12) 0.0821(9) Uani 1 1 d . . . . .
F3 F 0.9825(7) 0.5998(8) 1.6178(7) 0.250(6) Uani 1 1 d . U . . .
S004 S 0.36219(16) 0.77559(17) 0.37357(12) 0.0826(9) Uani 1 1 d . . . . .
C4 C 0.7082(6) 0.7820(7) 1.3230(5) 0.081(3) Uani 1 1 d . . . . .
S005 S 0.36945(16) 0.66349(17) 0.05248(12) 0.0809(9) Uani 1 1 d . . . . .
C5 C 0.6261(6) 0.8461(6) 1.3255(5) 0.084(3) Uani 1 1 d . . . . .
H5A H 0.624155 0.873373 1.353923 0.101 Uiso 1 1 calc R U . . .
H5B H 0.618121 0.879093 1.289470 0.101 Uiso 1 1 calc R U . . .
S006 S 0.57796(17) 0.84797(17) 1.47663(12) 0.0826(9) Uani 1 1 d . . . . .
C6 C 0.3808(7) 0.9600(6) 1.3918(5) 0.081(3) Uani 1 1 d . . . . .
S007 S 0.34270(17) 0.99522(18) 1.45531(13) 0.0908(10) Uani 1 1 d . . . . .
S7 S 0.1437(2) 1.0598(3) 1.30662(19) 0.1575(19) Uani 1 1 d . U . . .
S008 S 0.27874(17) 0.91704(19) 1.13901(13) 0.0957(10) Uani 1 1 d . . . . .
N8 N 0.2133(6) 1.0413(7) 1.3470(5) 0.118(4) Uani 1 1 d . U . . .
S009 S 0.19239(17) 0.7987(2) 0.21425(15) 0.1068(12) Uani 1 1 d . . . . .
N9 N 0.1935(7) 1.0097(7) 1.2578(5) 0.124(4) Uani 1 1 d . U . . .
N00B N 0.4835(5) 0.8849(5) 1.3447(4) 0.075(2) Uani 1 1 d . . . . .
N00D N 0.5293(5) 0.6262(5) 0.1493(4) 0.075(2) Uani 1 1 d . . . . .
O00E O 0.7467(5) 0.5051(5) -0.0465(4) 0.106(3) Uani 1 1 d . . . . .
N00F N 0.5218(5) 0.6499(5) 0.2801(4) 0.070(2) Uani 1 1 d . . . . .
N00G N 0.2529(5) 0.7918(5) 0.2585(4) 0.086(3) Uani 1 1 d . . . . .
N00H N 0.4605(5) 0.8703(5) 1.2164(4) 0.076(2) Uani 1 1 d . . . . .
C00J C 0.4965(7) 0.6265(6) 0.1025(5) 0.071(3) Uani 1 1 d . . . . .
C00M C 0.4106(6) 0.7304(6) 0.3172(5) 0.072(3) Uani 1 1 d . . . . .
C00N C 0.4595(6) 0.9120(6) 1.3954(5) 0.069(3) Uani 1 1 d . . . . .
C00O C 0.3948(6) 0.7240(6) 0.2647(5) 0.072(3) Uani 1 1 d . . . . .
C00P C 0.4876(6) 0.6830(6) 0.3262(5) 0.071(3) Uani 1 1 d . . . . .
N00Q N 0.2551(5) 0.7491(5) 0.1688(4) 0.096(3) Uani 1 1 d . . . . .
O00R O 0.7280(5) 0.5750(6) 0.4621(5) 0.132(3) Uani 1 1 d . . . . .
C00S C 0.4175(6) 0.6605(6) 0.1088(5) 0.074(3) Uani 1 1 d . . . . .
O00T O 0.7099(5) 0.7552(6) 1.5263(5) 0.125(3) Uani 1 1 d . . . . .
C00U C 0.5605(7) 0.5633(6) -0.0430(4) 0.070(3) Uani 1 1 d . . . . .
C00V C 0.4077(6) 0.9063(6) 1.2587(5) 0.075(3) Uani 1 1 d . . . . .
N00W N 0.5007(7) 0.5221(8) -0.1958(5) 0.121(4) Uani 1 1 d . . . . .
C00Y C 0.3964(6) 0.6845(6) 0.1607(5) 0.071(3) Uani 1 1 d . . . . .
C011 C 0.4589(6) 0.6214(6) 0.0182(5) 0.069(3) Uani 1 1 d . . . . .
O11 O 0.6371(4) 0.7247(5) 1.0243(4) 0.097(2) Uani 1 1 d . . . . .
C10 C 0.3423(18) 1.0879(18) 1.0712(14) 0.310(16) Uani 1 1 d . U . . .
H10A H 0.321194 1.095297 1.035736 0.465 Uiso 1 1 calc R U . . .
H10B H 0.326263 1.134574 1.082156 0.465 Uiso 1 1 calc R U . . .
H10C H 0.323677 1.058141 1.099405 0.465 Uiso 1 1 calc R U . . .
C012 C 0.4196(6) 0.9155(6) 1.3121(5) 0.078(3) Uani 1 1 d . . . . .
C12 C 0.6856(8) 0.6944(7) 0.9324(5) 0.084(3) Uani 1 1 d . . . . .
C013 C 0.3253(6) 0.7267(6) 0.1885(5) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.5498(7) 0.7595(6) 0.9503(5) 0.074(3) Uani 1 1 d . . . . .
F14 F 0.8877(5) 0.5902(6) 0.8939(4) 0.149(3) Uani 1 1 d . . . . .
C015 C 0.4684(6) 0.7300(6) 0.4613(4) 0.073(3) Uani 1 1 d D . . . .
F15 F 0.8243(5) 0.6121(6) 0.7996(4) 0.156(3) Uani 1 1 d . . . . .
C016 C 0.4801(6) 0.5953(6) -0.0332(5) 0.075(3) Uani 1 1 d . . . . .
F16 F 0.9409(7) 0.4677(8) 0.6691(6) 0.260(6) Uani 1 1 d . U . . .
C017 C 0.3539(6) 0.9615(6) 1.3427(5) 0.079(3) Uani 1 1 d . . . . .
F17 F 0.9922(7) 0.4391(8) 0.5664(6) 0.256(6) Uani 1 1 d . U . . .
C018 C 0.4482(6) 0.7298(6) 0.4088(5) 0.077(3) Uani 1 1 d . . . . .
F18 F 0.9666(5) 0.3211(7) -0.2337(4) 0.188(5) Uani 1 1 d . . . . .
C019 C 0.5114(6) 0.6808(6) 0.3790(5) 0.072(3) Uani 1 1 d . . . . .
F19 F 1.0147(5) 0.3539(6) -0.1523(4) 0.177(4) Uani 1 1 d . . . . .
C01A C 0.6251(7) 0.7259(6) 0.9755(6) 0.080(3) Uani 1 1 d . . . . .
C01B C 0.8098(8) 0.4433(7) -0.1241(5) 0.091(4) Uani 1 1 d . . . . .
C01E C 0.3230(7) 0.7497(6) 0.2395(5) 0.078(3) Uani 1 1 d . . . . .
C01G C 0.4306(6) 0.8483(6) 1.1232(5) 0.080(3) Uani 1 1 d . . . . .
C01I C 0.6725(7) 0.4962(6) -0.1131(4) 0.075(3) Uani 1 1 d . . . . .
C01L C 0.5225(6) 0.6038(6) 0.0497(4) 0.071(3) Uani 1 1 d . . . . .
C01M C 0.7424(7) 0.4838(6) -0.0886(6) 0.082(3) Uani 1 1 d . . . . .
C01N C 0.4168(7) 0.8729(6) 1.1753(5) 0.077(3) Uani 1 1 d . . . . .
C01O C 0.5446(7) 0.6834(6) 0.4723(5) 0.080(3) Uani 1 1 d . . . . .
C01P C 0.4604(7) 0.9351(6) 1.5354(5) 0.082(3) Uani 1 1 d . . . . .
C01Q C 0.3721(7) 0.8477(6) 1.0450(5) 0.084(3) Uani 1 1 d . . . . .
C01R C 0.5589(6) 0.8239(6) 1.3390(5) 0.075(3) Uani 1 1 d . . . . .
H01A H 0.558270 0.799799 1.309282 0.090 Uiso 1 1 calc R U . . .
H01B H 0.568308 0.788514 1.373921 0.090 Uiso 1 1 calc R U . . .
C01S C 0.5448(6) 0.9202(7) 1.1509(5) 0.086(3) Uani 1 1 d . . . . .
H01S H 0.525977 0.912371 1.118785 0.103 Uiso 1 1 calc R U . . .
C01T C 0.5975(7) 0.5306(6) -0.0918(5) 0.081(3) Uani 1 1 d . . . . .
H01T H 0.561576 0.533317 -0.114903 0.097 Uiso 1 1 calc R U . . .
C01U C 0.4786(7) 0.7907(6) 0.9759(5) 0.079(3) Uani 1 1 d . . . . .
H01U H 0.438706 0.801849 0.953093 0.095 Uiso 1 1 calc R U . . .
C01V C 0.4922(6) 0.9000(6) 1.4463(5) 0.077(3) Uani 1 1 d . . . . .
C01W C 0.6964(7) 0.4620(7) -0.1631(5) 0.086(3) Uani 1 1 d . . . . .
C01X C 0.6116(6) 0.6109(6) 0.1483(5) 0.080(3) Uani 1 1 d . . . . .
H01C H 0.619770 0.626290 0.180758 0.096 Uiso 1 1 calc R U . . .
H01D H 0.624031 0.639742 0.114634 0.096 Uiso 1 1 calc R U . . .
C01Y C 0.4512(6) 0.8102(6) 1.0299(5) 0.078(3) Uani 1 1 d . . . . .
C01Z C 0.5667(7) 0.7513(6) 0.8906(5) 0.080(3) Uani 1 1 d . . . . .
C020 C 0.6519(8) 0.7058(7) 0.8838(6) 0.091(4) Uani 1 1 d . . . . .
C20 C 0.4670(6) 0.6608(6) 0.1865(5) 0.073(3) Uani 1 1 d . . . . .
C021 C 0.5393(8) 0.8843(7) 1.5395(5) 0.088(3) Uani 1 1 d . . . . .
C21 C 0.4654(6) 0.6750(6) 0.2415(5) 0.071(3) Uani 1 1 d . . . . .
C023 C 0.3321(6) 0.9312(7) 1.2399(5) 0.088(3) Uani 1 1 d . . . . .
C23 C 0.7534(6) 0.5098(6) 0.1443(5) 0.083(3) Uani 1 1 d . . . . .
C22 C 0.8519(19) 0.3904(18) 0.3961(15) 0.353(19) Uani 1 1 d D U . . .
H22A H 0.861355 0.429225 0.371808 0.529 Uiso 1 1 calc R U . . .
H22B H 0.899577 0.346037 0.399679 0.529 Uiso 1 1 calc R U . . .
H22C H 0.832580 0.403587 0.432640 0.529 Uiso 1 1 calc R U . . .
C024 C 0.3389(6) 0.9098(6) 1.1881(5) 0.078(3) Uani 1 1 d . . . . .
C24 C 0.4212(6) 0.6043(6) -0.0719(4) 0.078(3) Uani 1 1 d . . . . .
H24A H 0.373342 0.609429 -0.049896 0.094 Uiso 1 1 calc R U . . .
H24B H 0.440435 0.560162 -0.088205 0.094 Uiso 1 1 calc R U . . .
C025 C 0.5784(7) 0.5202(6) 0.3357(5) 0.098(4) Uani 1 1 d D . . . .
H025 H 0.572003 0.539249 0.370448 0.117 Uiso 1 1 calc R U . . .
C25 C 0.0762(17) 0.815(2) -0.2134(17) 0.448(17) Uani 1 1 d D U . . .
H25A H 0.058865 0.829007 -0.251454 0.538 Uiso 1 1 calc R U . . .
H25B H 0.065074 0.774274 -0.194340 0.538 Uiso 1 1 calc R U . . .
C026 C 0.6514(8) 0.4614(7) -0.2012(5) 0.094(4) Uani 1 1 d . . . . .
C26 C -0.034(2) 0.880(2) -0.1423(16) 0.451(18) Uani 1 1 d D U . . .
H26A H -0.055364 0.932214 -0.156302 0.677 Uiso 1 1 d R U . . .
H26B H -0.011883 0.869863 -0.106782 0.677 Uiso 1 1 d R U . . .
H26C H -0.074683 0.864473 -0.137292 0.677 Uiso 1 1 d R U . . .
C027 C 0.4034(7) 0.6708(6) -0.1197(5) 0.093(4) Uani 1 1 d . . . . .
H02L H 0.386235 0.714885 -0.103665 0.112 Uiso 1 1 calc R U . . .
H02M H 0.450480 0.664664 -0.143098 0.112 Uiso 1 1 calc R U . . .
C27 C 0.2065(13) 0.9971(13) 1.7393(11) 0.234(10) Uani 1 1 d D U . . .
H27A H 0.196558 0.973292 1.776644 0.281 Uiso 1 1 calc R U . . .
H27B H 0.214973 1.038798 1.742613 0.281 Uiso 1 1 calc R U . . .
C028 C 0.3048(7) 0.8643(7) 1.0121(5) 0.099(4) Uani 1 1 d . . . . .
H02A H 0.264330 0.857206 1.037809 0.118 Uiso 1 1 calc R U . . .
H02B H 0.321390 0.830220 0.985963 0.118 Uiso 1 1 calc R U . . .
C029 C 0.6533(9) 0.8242(8) 1.6030(6) 0.089(4) Uani 1 1 d . . . . .
C02A C 0.6666(6) 0.5300(6) 0.1492(5) 0.079(3) Uani 1 1 d . . . . .
H02N H 0.654908 0.514353 0.118477 0.095 Uiso 1 1 calc R U . . .
H02O H 0.655628 0.502186 0.184139 0.095 Uiso 1 1 calc R U . . .
C02B C 0.5666(10) 0.4961(8) -0.1981(5) 0.101(4) Uani 1 1 d . . . . .
C02C C 0.3605(6) 0.8689(6) 1.0979(5) 0.085(3) Uani 1 1 d . . . . .
C02D C 0.2659(7) 0.9772(7) 1.2711(6) 0.091(4) Uani 1 1 d . . . . .
C02E C 0.7824(8) 0.4278(7) -0.1673(6) 0.096(4) Uani 1 1 d . . . . .
C02F C 0.4315(6) 0.9447(6) 1.4832(5) 0.082(3) Uani 1 1 d . . . . .
N02G N 0.3721(8) 0.8750(8) 0.8575(5) 0.135(5) Uani 1 1 d . . . . .
C02H C 0.7668(8) 0.6551(7) 0.9386(6) 0.098(4) Uani 1 1 d . . . . .
H02H H 0.788323 0.647246 0.972620 0.118 Uiso 1 1 calc R U . . .
C02J C 0.5897(6) 0.5769(6) 0.2854(4) 0.092(4) Uani 1 1 d D . . . .
H02P H 0.635488 0.582314 0.290728 0.111 Uiso 1 1 calc R U . . .
H02Q H 0.598598 0.558028 0.250642 0.111 Uiso 1 1 calc R U . . .
C02K C 0.6503(9) 0.6252(7) 0.5438(5) 0.092(4) Uani 1 1 d . . . . .
C02L C 0.5401(6) 0.8624(6) 1.2025(5) 0.087(3) Uani 1 1 d . . . . .
H02C H 0.573166 0.813501 1.194361 0.104 Uiso 1 1 calc R U . . .
H02D H 0.559535 0.867942 1.234898 0.104 Uiso 1 1 calc R U . . .
C02M C 0.2798(6) 0.9943(7) 1.3203(6) 0.100(4) Uani 1 1 d . . . . .
C02N C 0.5769(8) 0.6704(7) 0.5241(5) 0.088(3) Uani 1 1 d . . . . .
H02R H 0.542054 0.697602 0.550292 0.105 Uiso 1 1 calc R U . . .
C02O C 0.7117(6) 0.7269(7) 1.2887(6) 0.099(4) Uani 1 1 d . . . . .
H02E H 0.695817 0.751683 1.250834 0.119 Uiso 1 1 calc R U . . .
H02F H 0.676596 0.705479 1.306203 0.119 Uiso 1 1 calc R U . . .
C02P C 0.4088(7) 0.9752(7) 1.5805(5) 0.095(4) Uani 1 1 d . . . . .
H02G H 0.365489 1.018739 1.563403 0.114 Uiso 1 1 calc R U . . .
H02I H 0.437589 0.990922 1.599632 0.114 Uiso 1 1 calc R U . . .
N02Q N 0.5504(8) 0.7668(7) 0.7446(5) 0.129(4) Uani 1 1 d . . . . .
C02R C 0.7344(6) 0.7408(7) 1.3810(6) 0.103(4) Uani 1 1 d . . . . .
H02J H 0.699434 0.719427 1.399011 0.124 Uiso 1 1 calc R U . . .
H02K H 0.732380 0.774691 1.403728 0.124 Uiso 1 1 calc R U . . .
C02S C 0.5810(9) 0.8680(7) 1.5873(6) 0.093(4) Uani 1 1 d . . . . .
H02S H 0.550298 0.894687 1.615103 0.112 Uiso 1 1 calc R U . . .
N02T N 0.5126(11) 0.9546(9) 1.7033(7) 0.143(6) Uani 1 1 d . . . . .
C02U C 0.8114(9) 0.6296(9) 0.8933(7) 0.113(5) Uani 1 1 d . . . . .
C02V C 0.5158(8) 0.7823(7) 0.8486(6) 0.089(3) Uani 1 1 d . . . . .
C02W C 0.4374(11) 0.8308(9) 0.8558(6) 0.107(4) Uani 1 1 d . . . . .
N02X N 0.7052(8) 0.4065(9) -0.2929(6) 0.153(6) Uani 1 1 d . . . . .
C02Y C 0.5771(16) 0.9107(13) 1.6994(7) 0.126(6) Uani 1 1 d . . . . .
C02Z C 0.4085(6) 0.7781(6) 0.5014(5) 0.094(4) Uani 1 1 d D . . . .
H02T H 0.377440 0.825842 0.479825 0.112 Uiso 1 1 calc R U . . .
H02U H 0.435675 0.785517 0.528172 0.112 Uiso 1 1 calc R U . . .
C030 C 0.5383(8) 0.7715(8) 0.7899(7) 0.106(4) Uani 1 1 d . . . . .
C031 C 0.7141(8) 0.7715(8) 1.5707(7) 0.104(4) Uani 1 1 d . . . . .
C032 C 0.6819(8) 0.4301(9) -0.2523(7) 0.115(5) Uani 1 1 d . . . . .
C033 C 0.7654(6) 0.8146(7) 1.2947(6) 0.111(4) Uani 1 1 d . . . . .
H03A H 0.749969 0.840563 1.256972 0.134 Uiso 1 1 calc R U . . .
H03B H 0.764163 0.849298 1.316314 0.134 Uiso 1 1 calc R U . . .
C034 C 0.8852(9) 0.4218(9) -0.1181(6) 0.120(5) Uani 1 1 d . . . . .
H034 H 0.901743 0.434577 -0.089950 0.144 Uiso 1 1 calc R U . . .
C035 C 0.6999(10) 0.6783(8) 0.8361(6) 0.107(4) Uani 1 1 d . . . . .
H035 H 0.679529 0.686273 0.801582 0.129 Uiso 1 1 calc R U . . .
C036 C 0.7202(9) 0.5841(8) 0.5101(8) 0.109(4) Uani 1 1 d . U . . .
C037 C 0.3771(8) 0.9274(8) 1.6239(6) 0.123(5) Uani 1 1 d . . . . .
H03C H 0.419541 0.886342 1.644062 0.148 Uiso 1 1 calc R U . . .
H03D H 0.351735 0.908121 1.604843 0.148 Uiso 1 1 calc R U . . .
C038 C 0.3403(8) 0.6799(8) -0.1562(5) 0.110(4) Uani 1 1 d . . . . .
H03P H 0.355300 0.633945 -0.168939 0.132 Uiso 1 1 calc R U . . .
H03Q H 0.292001 0.690638 -0.133416 0.132 Uiso 1 1 calc R U . . .
C039 C 0.7833(9) 0.7357(9) 1.6037(8) 0.117(5) Uani 1 1 d . . . . .
C03A C 0.6878(10) 0.8208(9) 1.6537(7) 0.104(4) Uani 1 1 d . . . . .
C03B C 0.7576(9) 0.5661(8) 0.6011(7) 0.112(4) Uani 1 1 d . U . . .
C03C C 0.7783(10) 0.6390(9) 0.8443(8) 0.116(5) Uani 1 1 d . . . . .
C03D C 0.6524(8) 0.4483(7) 0.3390(6) 0.128(5) Uani 1 1 d D . . . .
H03R H 0.667690 0.435306 0.301690 0.154 Uiso 1 1 calc R U . . .
H03S H 0.641712 0.409692 0.363443 0.154 Uiso 1 1 calc R U . . .
C03E C 0.7966(8) 0.6655(9) 1.2863(7) 0.119(5) Uani 1 1 d . . . . .
H03E H 0.798329 0.630524 1.264251 0.142 Uiso 1 1 calc R U . . .
C03F C 0.7680(11) 0.7652(11) 1.6516(8) 0.125(5) Uani 1 1 d . . . . .
C03G C 0.6765(10) 0.6119(8) 0.5999(7) 0.109(5) Uani 1 1 d . . . . .
C03H C 0.8481(8) 0.7525(10) 1.2918(9) 0.135(6) Uani 1 1 d . . . . .
H03H H 0.883583 0.773811 1.273359 0.162 Uiso 1 1 calc R U . . .
C03I C 0.8172(8) 0.6801(9) 1.3777(7) 0.127(5) Uani 1 1 d . . . . .
H03I H 0.833276 0.654458 1.415831 0.153 Uiso 1 1 calc R U . . .
C03J C 0.3174(9) 0.9756(9) 1.6664(7) 0.141(5) Uani 1 1 d . U . . .
H03F H 0.344799 0.991472 1.686865 0.169 Uiso 1 1 calc R U . . .
H03G H 0.278889 1.019314 1.645042 0.169 Uiso 1 1 calc R U . . .
C03K C 0.7758(7) 0.5521(9) 0.0891(6) 0.129(5) Uani 1 1 d . . . . .
H03T H 0.746447 0.604548 0.088349 0.154 Uiso 1 1 calc R U . . .
H03U H 0.762688 0.540181 0.056811 0.154 Uiso 1 1 calc R U . . .
C03L C 0.6303(8) 0.9048(9) 1.1362(6) 0.121(5) Uani 1 1 d . . . . .
H03J H 0.632210 0.945983 1.108907 0.145 Uiso 1 1 calc R U . . .
H03K H 0.653135 0.902268 1.170022 0.145 Uiso 1 1 calc R U . . .
C03M C 0.8350(9) 0.3866(8) -0.2052(6) 0.114(5) Uani 1 1 d . . . . .
H03V H 0.818601 0.376523 -0.235007 0.136 Uiso 1 1 calc R U . . .
C03N C 0.4929(9) 0.9976(8) 1.1596(6) 0.115(4) Uani 1 1 d . . . . .
H03L H 0.516403 1.009618 1.186070 0.138 Uiso 1 1 calc R U . . .
H03M H 0.443623 0.999424 1.177115 0.138 Uiso 1 1 calc R U . . .
C03O C 0.9367(8) 0.3801(11) -0.1554(8) 0.137(6) Uani 1 1 d . . . . .
C03P C 0.9035(9) 0.4494(14) 0.0808(8) 0.161(8) Uani 1 1 d . . . . .
H03W H 0.885349 0.442812 0.048236 0.193 Uiso 1 1 calc R U . . .
H03X H 0.959312 0.433149 0.074997 0.193 Uiso 1 1 calc R U . . .
C03Q C 0.6548(12) 0.8580(11) 1.6957(8) 0.120(5) Uani 1 1 d . . . . .
C03R C 0.5498(14) 0.6797(11) 0.6474(8) 0.138(6) Uani 1 1 d . U . . .
C03S C 0.7879(9) 0.5487(9) 0.5499(7) 0.121(5) Uani 1 1 d . U . . .
C03T C 0.3542(8) 0.7454(9) 0.5340(6) 0.131(5) Uani 1 1 d D . . . .
H03Y H 0.385056 0.700714 0.558907 0.157 Uiso 1 1 calc R U . . .
H H 0.333068 0.731647 0.507110 0.157 Uiso 1 1 calc R U . . .
C03U C 0.8643(8) 0.5310(10) 0.0853(8) 0.137(6) Uani 1 1 d . . . . .
H03Z H 0.878292 0.560103 0.051997 0.164 Uiso 1 1 calc R U . . .
C03V C 0.7813(7) 0.5213(10) 0.1946(7) 0.141(6) Uani 1 1 d . . . . .
H03 H 0.767440 0.494500 0.228940 0.169 Uiso 1 1 calc R U . . .
HA H 0.756481 0.573033 0.197247 0.169 Uiso 1 1 calc R U . . .
C03W C 0.9125(10) 0.3612(10) -0.1973(7) 0.131(6) Uani 1 1 d . . . . .
C03X C 0.6801(8) 0.8344(9) 1.1123(6) 0.131(5) Uani 1 1 d . . . . .
H03N H 0.685771 0.792438 1.141729 0.157 Uiso 1 1 calc R U . . .
H03O H 0.653328 0.832971 1.082148 0.157 Uiso 1 1 calc R U . . .
C03Y C 0.7207(9) 0.4525(9) 0.3615(9) 0.176(8) Uani 1 1 d D . . . .
H1 H 0.735424 0.487167 0.334898 0.212 Uiso 1 1 calc R U . . .
HB H 0.703711 0.470756 0.396972 0.212 Uiso 1 1 calc R U . . .
C03Z C 0.7975(7) 0.4285(8) 0.1391(7) 0.135(6) Uani 1 1 d . . . . .
H2 H 0.780958 0.420647 0.106419 0.162 Uiso 1 1 calc R U . . .
HC H 0.784688 0.399164 0.172250 0.162 Uiso 1 1 calc R U . . .
C040 C 0.8185(9) 0.6263(9) 1.3438(8) 0.134(5) Uani 1 1 d . . . . .
H04A H 0.870210 0.586084 1.342642 0.161 Uiso 1 1 calc R U . . .
H04B H 0.782228 0.606278 1.361165 0.161 Uiso 1 1 calc R U . . .
C041 C 0.8876(9) 0.5407(11) 0.1389(12) 0.154(7) Uani 1 1 d . . . . .
H04S H 0.942715 0.528286 0.135769 0.185 Uiso 1 1 calc R U . . .
H04T H 0.859207 0.591713 0.143668 0.185 Uiso 1 1 calc R U . . .
C042 C 0.6299(11) 0.6376(8) 0.6443(7) 0.114(5) Uani 1 1 d . . . . .
N043 N 0.4821(11) 0.7166(9) 0.6475(6) 0.170(6) Uani 1 1 d . U . . .
C044 C 0.2717(8) 0.9425(8) 0.9794(6) 0.119(5) Uani 1 1 d . . . . .
H04C H 0.310632 0.949144 0.951626 0.143 Uiso 1 1 calc R U . . .
H04D H 0.257498 0.977026 1.004987 0.143 Uiso 1 1 calc R U . . .
C046 C 0.6575(11) 0.6189(9) 0.6999(8) 0.140(6) Uani 1 1 d . U . . .
C047 C 0.5062(8) 0.5091(8) 0.3320(6) 0.124(5) Uani 1 1 d D . . . .
H04U H 0.519071 0.473397 0.307713 0.148 Uiso 1 1 calc R U . . .
H04V H 0.465992 0.555166 0.314650 0.148 Uiso 1 1 calc R U . . .
C048 C 0.8708(11) 0.4937(15) 0.1881(9) 0.158(7) Uani 1 1 d . . . . .
H048 H 0.888413 0.499470 0.221732 0.190 Uiso 1 1 calc R U . . .
C049 C 0.8505(9) 0.6985(10) 1.2572(7) 0.132(5) Uani 1 1 d . . . . .
H04E H 0.834152 0.723724 1.219473 0.158 Uiso 1 1 calc R U . . .
H04F H 0.903077 0.660134 1.254170 0.158 Uiso 1 1 calc R U . . .
C04B C 0.3269(10) 0.7408(9) -0.2073(7) 0.144(6) Uani 1 1 d . U . . .
H04W H 0.372625 0.727512 -0.233068 0.173 Uiso 1 1 calc R U . . .
H04X H 0.317413 0.785944 -0.195461 0.173 Uiso 1 1 calc R U . . .
C04D C 0.2855(12) 0.7954(15) 0.5696(12) 0.316(10) Uani 1 1 d D U . . .
H04Y H 0.277302 0.763222 0.602823 0.379 Uiso 1 1 calc R U . . .
HD H 0.303777 0.825622 0.582792 0.379 Uiso 1 1 calc R U . . .
C04E C 0.8733(8) 0.7146(10) 1.3490(9) 0.142(6) Uani 1 1 d . . . . .
H04G H 0.871979 0.749184 1.370707 0.170 Uiso 1 1 calc R U . . .
H04H H 0.926171 0.676464 1.347033 0.170 Uiso 1 1 calc R U . . .
C04G C 0.8864(9) 0.4026(10) 0.1332(10) 0.140(6) Uani 1 1 d . . . . .
H04Z H 0.913677 0.350331 0.130429 0.168 Uiso 1 1 calc R U . . .
N04H N 0.6783(11) 0.6026(9) 0.7448(7) 0.190(7) Uani 1 1 d . U . . .
C04I C 0.7606(9) 0.8276(9) 1.0896(7) 0.145(6) Uani 1 1 d . U . . .
H04I H 0.755216 0.871209 1.062191 0.173 Uiso 1 1 calc R U . . .
H04J H 0.789165 0.824851 1.120345 0.173 Uiso 1 1 calc R U . . .
C04J C 0.6914(13) 0.8541(11) 1.7453(8) 0.157(7) Uani 1 1 d . . . . .
C04K C 0.8857(12) 0.4984(11) 0.6282(9) 0.158(6) Uani 1 1 d . U . . .
C04L C 0.8105(11) 0.5383(10) 0.6459(8) 0.157(6) Uani 1 1 d . U . . .
H04 H 0.795021 0.546561 0.682775 0.189 Uiso 1 1 calc R U . . .
C04M C 0.8052(11) 0.7620(11) 1.0628(9) 0.173(7) Uani 1 1 d . U . . .
H04K H 0.774375 0.761870 1.034733 0.208 Uiso 1 1 calc R U . . .
H04L H 0.815959 0.718049 1.091059 0.208 Uiso 1 1 calc R U . . .
C04N C 0.8640(12) 0.5074(11) 0.5334(9) 0.167(7) Uani 1 1 d . U . . .
H3 H 0.880736 0.496749 0.497188 0.201 Uiso 1 1 calc R U . . .
C04O C 0.8544(11) 0.6816(10) 1.5890(8) 0.143(6) Uani 1 1 d . U . . .
H04O H 0.863718 0.664154 1.555300 0.172 Uiso 1 1 calc R U . . .
C04P C 0.8280(12) 0.7393(11) 1.6892(9) 0.168(7) Uani 1 1 d . U . . .
H04P H 0.821019 0.758045 1.722012 0.201 Uiso 1 1 calc R U . . .
C04Q C 0.7915(14) 0.3779(12) 0.3708(13) 0.264(13) Uani 1 1 d D U . . .
H4 H 0.811949 0.360387 0.335308 0.317 Uiso 1 1 calc R U . . .
HE H 0.777691 0.341979 0.396502 0.317 Uiso 1 1 calc R U . . .
C04R C 0.1992(10) 0.9572(10) 0.9497(8) 0.163(7) Uani 1 1 d . . . . .
H04M H 0.215090 0.920444 0.925898 0.196 Uiso 1 1 calc R U . . .
H04N H 0.162266 0.948990 0.978551 0.196 Uiso 1 1 calc R U . . .
C04S C 0.4722(11) 0.4815(10) 0.3922(7) 0.179(7) Uani 1 1 d D U . . .
H5 H 0.440707 0.457727 0.387499 0.214 Uiso 1 1 calc R U . . .
HF H 0.514207 0.446956 0.416184 0.214 Uiso 1 1 calc R U . . .
C04T C 0.9093(9) 0.4168(13) 0.1826(9) 0.170(8) Uani 1 1 d . . . . .
H6 H 0.897102 0.388042 0.216431 0.204 Uiso 1 1 calc R U . . .
HG H 0.965165 0.400826 0.179672 0.204 Uiso 1 1 calc R U . . .
C04U C 0.8971(11) 0.6845(12) 1.6739(9) 0.151(6) Uani 1 1 d . U . . .
C04V C 0.4761(12) 1.0573(9) 1.1066(7) 0.158(7) Uani 1 1 d . . . . .
H04Q H 0.447546 1.105168 1.117704 0.189 Uiso 1 1 calc R U . . .
H04R H 0.525104 1.054796 1.087870 0.189 Uiso 1 1 calc R U . . .
C04W C 0.2533(12) 0.7528(11) -0.2384(8) 0.187(8) Uani 1 1 d D U . . .
H7 H 0.256291 0.780266 -0.275853 0.224 Uiso 1 1 calc R U . . .
HH H 0.262217 0.704524 -0.243666 0.224 Uiso 1 1 calc R U . . .
C04X C 0.9143(15) 0.4827(14) 0.5791(12) 0.197(9) Uani 1 1 d . U . . .
N04Z N 0.7188(12) 0.8469(12) 1.7838(7) 0.217(9) Uani 1 1 d . . . . .
C050 C 0.142(2) 1.020(2) 1.7013(17) 0.45(2) Uani 1 1 d D U . . .
H05A H 0.161231 1.028495 1.662776 0.542 Uiso 1 1 calc R U . . .
H05B H 0.129995 0.977773 1.704902 0.542 Uiso 1 1 calc R U . . .
C051 C 0.2784(12) 0.9406(11) 1.7059(9) 0.196(8) Uani 1 1 d D U . . .
H05C H 0.314920 0.903433 1.732729 0.236 Uiso 1 1 calc R U . . .
H05D H 0.259555 0.916136 1.686316 0.236 Uiso 1 1 calc R U . . .
C052 C 0.0328(18) 0.8781(17) -0.183(2) 0.449(17) Uani 1 1 d D U . . .
H05O H 0.013355 0.922252 -0.211488 0.539 Uiso 1 1 calc R U . . .
H05P H 0.070150 0.881671 -0.162742 0.539 Uiso 1 1 calc R U . . .
C053 C 0.3598(17) 0.5561(15) 0.4572(12) 0.344(12) Uani 1 1 d D U . . .
H05Q H 0.377147 0.549091 0.494448 0.413 Uiso 1 1 calc R U . . .
H05R H 0.348509 0.515122 0.456643 0.413 Uiso 1 1 calc R U . . .
C054 C 0.9099(14) 0.6555(13) 1.6271(11) 0.182(8) Uani 1 1 d . U . . .
C055 C 0.0670(19) 1.084(2) 1.7095(19) 0.45(2) Uani 1 1 d D U . . .
H05E H 0.072226 1.129172 1.693420 0.542 Uiso 1 1 calc R U . . .
H05F H 0.052739 1.084123 1.749470 0.542 Uiso 1 1 calc R U . . .
C056 C 0.0640(15) 0.865(2) 0.5656(14) 0.382(10) Uani 1 1 d D U . . .
H05S H 0.040485 0.917050 0.551620 0.458 Uiso 1 1 calc R U . . .
H05T H 0.090294 0.843519 0.532178 0.458 Uiso 1 1 calc R U . . .
C059 C 0.4297(16) 1.0498(14) 1.0652(12) 0.239(11) Uani 1 1 d . U . . .
H05G H 0.445582 1.067561 1.027460 0.287 Uiso 1 1 calc R U . . .
H05H H 0.444872 0.997788 1.067601 0.287 Uiso 1 1 calc R U . . .
C05A C 0.0722(16) 1.0583(15) 0.8942(12) 0.264(10) Uani 1 1 d D U . . .
H05I H 0.080508 1.048391 0.856041 0.317 Uiso 1 1 calc R U . . .
H05J H 0.050281 1.026100 0.916294 0.317 Uiso 1 1 calc R U . . .
C05C C -0.0782(19) 1.1632(17) 0.9281(13) 0.334(18) Uani 1 1 d D U . . .
H05K H -0.117363 1.164174 0.906617 0.401 Uiso 1 1 calc R U . . .
H05L H -0.071188 1.125745 0.961457 0.401 Uiso 1 1 calc R U . . .
C05D C 0.4223(15) 0.5514(14) 0.4181(14) 0.333(12) Uani 1 1 d D U . . .
H05U H 0.457511 0.561118 0.435950 0.400 Uiso 1 1 calc R U . . .
H05V H 0.401596 0.591712 0.386865 0.400 Uiso 1 1 calc R U . . .
C05E C 0.8827(17) 0.7613(16) 1.0343(13) 0.269(13) Uani 1 1 d . U . . .
H05M H 0.914695 0.758409 1.062740 0.323 Uiso 1 1 calc R U . . .
H05N H 0.871925 0.806719 1.007754 0.323 Uiso 1 1 calc R U . . .
C05G C -0.0091(19) 0.852(2) 0.5678(12) 0.389(10) Uani 1 1 d D U . . .
H05W H 0.007298 0.799342 0.570163 0.467 Uiso 1 1 calc R U . . .
H05X H -0.040147 0.865622 0.602021 0.467 Uiso 1 1 calc R U . . .
C1AA C -0.1075(18) 1.2353(14) 0.9459(13) 0.337(14) Uani 1 1 d D U . . .
H1AA H -0.140543 1.271664 0.916742 0.405 Uiso 1 1 calc R U . . .
H1AB H -0.062824 1.245294 0.945004 0.405 Uiso 1 1 calc R U . . .
C8 C -0.0603(19) 0.8929(17) 0.5178(15) 0.394(11) Uani 1 1 d D U . . .
H8A H -0.026661 0.891438 0.483764 0.473 Uiso 1 1 calc R U . . .
H8B H -0.089198 0.943953 0.522179 0.473 Uiso 1 1 calc R U . . .
C0AA C 0.1600(16) 1.0255(15) 0.9167(12) 0.254(9) Uani 1 1 d . U . . .
H0AA H 0.193767 1.027155 0.883253 0.305 Uiso 1 1 calc R U . . .
H0AB H 0.158437 1.061203 0.937391 0.305 Uiso 1 1 calc R U . . .
C19 C 0.9288(18) 0.6936(18) 1.0019(14) 0.324(17) Uani 1 1 d . U . . .
H19A H 0.916207 0.708763 0.963039 0.486 Uiso 1 1 calc R U . . .
H19B H 0.914335 0.654625 1.018926 0.486 Uiso 1 1 calc R U . . .
H19C H 0.983723 0.676424 1.004324 0.486 Uiso 1 1 calc R U . . .
C2AA C -0.1516(18) 1.2505(16) 1.0013(12) 0.335(14) Uani 1 1 d D U . . .
H2AA H -0.156246 1.296134 1.008232 0.503 Uiso 1 1 calc R U . . .
H2AB H -0.124306 1.211465 1.030915 0.503 Uiso 1 1 calc R U . . .
H2AC H -0.202543 1.253521 1.000139 0.503 Uiso 1 1 calc R U . . .
C3 C -0.1184(16) 0.8651(16) 0.5088(12) 0.342(17) Uani 1 1 d D U . . .
H3A H -0.134645 0.885891 0.470960 0.512 Uiso 1 1 d R U . . .
H3B H -0.162795 0.881451 0.534920 0.512 Uiso 1 1 d R U . . .
H3C H -0.095176 0.812471 0.513509 0.512 Uiso 1 1 d R U . . .
C17 C -0.111(2) 1.134(2) 1.6237(16) 0.42(2) Uani 1 1 d D U . . .
H17A H -0.153472 1.133474 1.649346 0.636 Uiso 1 1 calc R U . . .
H17B H -0.081420 1.086720 1.612823 0.636 Uiso 1 1 calc R U . . .
H17C H -0.130432 1.170652 1.590808 0.636 Uiso 1 1 calc R U . . .
C3AA C 0.005(2) 1.0803(18) 1.680(2) 0.50(2) Uani 1 1 d D U . . .
H3AA H 0.030094 1.050391 1.651268 0.602 Uiso 1 1 calc R U . . .
H3AB H -0.021132 1.055485 1.707807 0.602 Uiso 1 1 calc R U . . .
C18 C 0.0012(18) 1.1408(17) 0.8910(16) 0.38(2) Uani 1 1 d D U . . .
H18A H 0.023965 1.171550 0.897452 0.461 Uiso 1 1 calc R U . . .
H18B H -0.013046 1.156746 0.852033 0.461 Uiso 1 1 calc R U . . .
C7 C 0.2058(15) 0.8467(18) 0.5477(11) 0.351(10) Uani 1 1 d D U . . .
H7A H 0.198040 0.827407 0.517388 0.421 Uiso 1 1 calc R U . . .
H7B H 0.205525 0.893993 0.531435 0.421 Uiso 1 1 calc R U . . .
C2 C 0.1665(14) 0.7906(14) -0.2158(12) 0.261(12) Uani 1 1 d D U . . .
H2A H 0.164092 0.838637 -0.216926 0.313 Uiso 1 1 calc R U . . .
H2B H 0.174575 0.767622 -0.176542 0.313 Uiso 1 1 calc R U . . .
C9 C 0.1361(13) 0.859(2) 0.5909(12) 0.372(9) Uani 1 1 d D U . . .
H9A H 0.122144 0.904366 0.604750 0.446 Uiso 1 1 calc R U . . .
H9B H 0.151306 0.819161 0.622809 0.446 Uiso 1 1 calc R U . . .
C14 C 0.2819(15) 0.6276(17) 0.4502(15) 0.373(14) Uani 1 1 d D U . . .
H14A H 0.237025 0.619877 0.466036 0.560 Uiso 1 1 d R U . . .
H14B H 0.278005 0.643847 0.410186 0.560 Uiso 1 1 d R U . . .
H14C H 0.284505 0.664177 0.466966 0.560 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C01L 1.733(10) . ?
S001 C00U 1.760(10) . ?
C1 C3AA 1.50(2) . ?
C1 C17 1.60(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
S002 C01G 1.719(11) . ?
S002 C01Y 1.772(11) . ?
F2 C04U 1.368(18) . ?
S003 C019 1.694(11) . ?
S003 C01O 1.768(12) . ?
F3 C054 1.38(2) . ?
S004 C00M 1.740(10) . ?
S004 C018 1.740(11) . ?
C4 C02R 1.503(16) . ?
C4 C02O 1.528(15) . ?
C4 C5 1.544(14) . ?
C4 C033 1.547(15) . ?
S005 C011 1.722(10) . ?
S005 C00S 1.741(11) . ?
C5 C01R 1.533(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
S006 C01V 1.687(12) . ?
S006 C021 1.770(12) . ?
C6 C017 1.360(15) . ?
C6 C00N 1.393(14) . ?
C6 S007 1.772(12) . ?
S007 C02F 1.705(12) . ?
S7 N8 1.637(11) . ?
S7 N9 1.648(12) . ?
S008 C024 1.724(11) . ?
S008 C02C 1.743(12) . ?
N8 C02M 1.387(15) . ?
S009 N00G 1.642(9) . ?
S009 N00Q 1.651(9) . ?
N9 C02D 1.303(14) . ?
N00B C012 1.383(13) . ?
N00B C00N 1.398(13) . ?
N00B C01R 1.446(12) . ?
N00D C00J 1.380(13) . ?
N00D C20 1.402(13) . ?
N00D C01X 1.471(12) . ?
O00E C01M 1.227(13) . ?
N00F C00P 1.369(13) . ?
N00F C21 1.386(13) . ?
N00F C02J 1.480(13) . ?
N00G C01E 1.315(13) . ?
N00H C01N 1.376(13) . ?
N00H C00V 1.412(13) . ?
N00H C02L 1.465(13) . ?
C00J C00S 1.360(14) . ?
C00J C01L 1.408(14) . ?
C00M C00P 1.379(14) . ?
C00M C00O 1.404(14) . ?
C00N C01V 1.395(15) . ?
C00O C21 1.407(14) . ?
C00O C01E 1.420(14) . ?
C00P C019 1.412(15) . ?
N00Q C013 1.344(13) . ?
O00R C036 1.199(16) . ?
C00S C00Y 1.397(14) . ?
O00T C031 1.224(16) . ?
C00U C016 1.391(14) . ?
C00U C01T 1.429(15) . ?
C00V C023 1.419(15) . ?
C00V C012 1.421(15) . ?
N00W C02B 1.134(16) . ?
C00Y C20 1.415(14) . ?
C00Y C013 1.415(14) . ?
C011 C016 1.404(14) . ?
C011 C01L 1.407(14) . ?
O11 C01A 1.235(13) . ?
C10 C059 1.50(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C012 C017 1.418(14) . ?
C12 C020 1.357(16) . ?
C12 C02H 1.416(16) . ?
C12 C01A 1.463(16) . ?
C013 C01E 1.413(15) . ?
C13 C01U 1.346(15) . ?
C13 C01A 1.460(15) . ?
C13 C01Z 1.472(15) . ?
F14 C02U 1.323(15) . ?
C015 C01O 1.374(14) . ?
C015 C018 1.390(14) . ?
C015 C02Z 1.529(9) . ?
F15 C03C 1.346(14) . ?
C016 C24 1.505(14) . ?
F16 C04K 1.398(19) . ?
C017 C02M 1.410(16) . ?
F17 C04X 1.39(2) . ?
C018 C019 1.411(14) . ?
F18 C03W 1.352(15) . ?
F19 C03O 1.356(15) . ?
C01B C034 1.336(16) . ?
C01B C02E 1.397(16) . ?
C01B C01M 1.464(16) . ?
C01G C01N 1.414(15) . ?
C01G C02C 1.415(15) . ?
C01I C01T 1.371(15) . ?
C01I C01M 1.448(15) . ?
C01I C01W 1.454(15) . ?
C01N C024 1.368(14) . ?
C01O C02N 1.409(15) . ?
C01P C02F 1.400(15) . ?
C01P C021 1.408(16) . ?
C01P C02P 1.488(15) . ?
C01Q C01Y 1.399(15) . ?
C01Q C02C 1.406(15) . ?
C01Q C028 1.491(15) . ?
C01R H01A 0.9700 . ?
C01R H01B 0.9700 . ?
C01S C03N 1.502(16) . ?
C01S C03L 1.534(16) . ?
C01S C02L 1.555(14) . ?
C01S H01S 0.9800 . ?
C01T H01T 0.9300 . ?
C01U C01Y 1.415(15) . ?
C01U H01U 0.9300 . ?
C01V C02F 1.453(14) . ?
C01W C026 1.367(16) . ?
C01W C02E 1.480(16) . ?
C01X C02A 1.522(14) . ?
C01X H01C 0.9700 . ?
C01X H01D 0.9700 . ?
C01Z C02V 1.364(16) . ?
C01Z C020 1.486(16) . ?
C020 C035 1.422(17) . ?
C20 C21 1.424(15) . ?
C021 C02S 1.403(17) . ?
C023 C024 1.396(15) . ?
C023 C02D 1.431(16) . ?
C23 C03V 1.510(16) . ?
C23 C02A 1.524(14) . ?
C23 C03Z 1.532(16) . ?
C23 C03K 1.552(17) . ?
C22 C04Q 1.536(18) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C027 1.534(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C025 C03D 1.524(13) . ?
C025 C047 1.530(13) . ?
C025 C02J 1.561(12) . ?
C025 H025 0.9800 . ?
C25 C052 1.48(2) . ?
C25 C2 1.575(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C026 C032 1.451(19) . ?
C026 C02B 1.456(19) . ?
C26 C052 1.498(19) . ?
C26 H26A 0.9599 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9600 . ?
C027 C038 1.531(15) . ?
C027 H02L 0.9700 . ?
C027 H02M 0.9700 . ?
C27 C050 1.506(19) . ?
C27 C051 1.605(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C028 C044 1.521(16) . ?
C028 H02A 0.9700 . ?
C028 H02B 0.9700 . ?
C029 C02S 1.334(17) . ?
C029 C03A 1.460(19) . ?
C029 C031 1.462(19) . ?
C02A H02N 0.9700 . ?
C02A H02O 0.9700 . ?
C02D C02M 1.413(17) . ?
C02E C03M 1.377(17) . ?
N02G C02W 1.178(18) . ?
C02H C02U 1.342(18) . ?
C02H H02H 0.9300 . ?
C02J H02P 0.9700 . ?
C02J H02Q 0.9700 . ?
C02K C02N 1.384(16) . ?
C02K C03G 1.451(18) . ?
C02K C036 1.470(19) . ?
C02L H02C 0.9700 . ?
C02L H02D 0.9700 . ?
C02N H02R 0.9300 . ?
C02O C03E 1.558(16) . ?
C02O H02E 0.9700 . ?
C02O H02F 0.9700 . ?
C02P C037 1.536(16) . ?
C02P H02G 0.9700 . ?
C02P H02I 0.9700 . ?
N02Q C030 1.110(16) . ?
C02R C03I 1.527(16) . ?
C02R H02J 0.9700 . ?
C02R H02K 0.9700 . ?
C02S H02S 0.9300 . ?
N02T C02Y 1.17(2) . ?
C02U C03C 1.370(19) . ?
C02V C02W 1.398(19) . ?
C02V C030 1.464(19) . ?
N02X C032 1.141(16) . ?
C02Y C03Q 1.40(2) . ?
C02Z C03T 1.531(9) . ?
C02Z H02T 0.9700 . ?
C02Z H02U 0.9700 . ?
C031 C039 1.46(2) . ?
C033 C03H 1.536(17) . ?
C033 H03A 0.9700 . ?
C033 H03B 0.9700 . ?
C034 C03O 1.362(19) . ?
C034 H034 0.9300 . ?
C035 C03C 1.376(19) . ?
C035 H035 0.9300 . ?
C036 C03S 1.54(2) . ?
C037 C03J 1.568(18) . ?
C037 H03C 0.9700 . ?
C037 H03D 0.9700 . ?
C038 C04B 1.520(18) . ?
C038 H03P 0.9700 . ?
C038 H03Q 0.9700 . ?
C039 C03F 1.37(2) . ?
C039 C04O 1.38(2) . ?
C03A C03Q 1.33(2) . ?
C03A C03F 1.45(2) . ?
C03B C03S 1.347(19) . ?
C03B C03G 1.418(19) . ?
C03B C04L 1.44(2) . ?
C03D C03Y 1.543(15) . ?
C03D H03R 0.9700 . ?
C03D H03S 0.9700 . ?
C03E C040 1.47(2) . ?
C03E C049 1.503(19) . ?
C03E H03E 0.9800 . ?
C03F C04P 1.41(2) . ?
C03G C042 1.34(2) . ?
C03H C04E 1.47(2) . ?
C03H C049 1.52(2) . ?
C03H H03H 0.9800 . ?
C03I C040 1.51(2) . ?
C03I C04E 1.56(2) . ?
C03I H03I 0.9800 . ?
C03J C051 1.41(2) . ?
C03J H03F 0.9700 . ?
C03J H03G 0.9700 . ?
C03K C03U 1.554(18) . ?
C03K H03T 0.9700 . ?
C03K H03U 0.9700 . ?
C03L C03X 1.528(18) . ?
C03L H03J 0.9700 . ?
C03L H03K 0.9700 . ?
C03M C03W 1.370(19) . ?
C03M H03V 0.9300 . ?
C03N C04V 1.536(18) . ?
C03N H03L 0.9700 . ?
C03N H03M 0.9700 . ?
C03O C03W 1.38(2) . ?
C03P C04G 1.52(2) . ?
C03P C03U 1.53(2) . ?
C03P H03W 0.9700 . ?
C03P H03X 0.9700 . ?
C03Q C04J 1.46(2) . ?
C03R N043 1.18(2) . ?
C03R C042 1.39(2) . ?
C03S C04N 1.38(2) . ?
C03T C04D 1.549(10) . ?
C03T H03Y 0.9700 . ?
C03T H 0.9700 . ?
C03U C041 1.52(2) . ?
C03U H03Z 0.9800 . ?
C03V C048 1.55(2) . ?
C03V H03 0.9700 . ?
C03V HA 0.9700 . ?
C03X C04I 1.525(18) . ?
C03X H03N 0.9700 . ?
C03X H03O 0.9700 . ?
C03Y C04Q 1.529(17) . ?
C03Y H1 0.9700 . ?
C03Y HB 0.9700 . ?
C03Z C04G 1.541(19) . ?
C03Z H2 0.9700 . ?
C03Z HC 0.9700 . ?
C040 H04A 0.9700 . ?
C040 H04B 0.9700 . ?
C041 C048 1.46(2) . ?
C041 H04S 0.9700 . ?
C041 H04T 0.9700 . ?
C042 C046 1.43(2) . ?
C044 C04R 1.546(19) . ?
C044 H04C 0.9700 . ?
C044 H04D 0.9700 . ?
C046 N04H 1.146(19) . ?
C047 C04S 1.608(15) . ?
C047 H04U 0.9700 . ?
C047 H04V 0.9700 . ?
C048 C04T 1.45(2) . ?
C048 H048 0.9800 . ?
C049 H04E 0.9700 . ?
C049 H04F 0.9700 . ?
C04B C04W 1.60(2) . ?
C04B H04W 0.9700 . ?
C04B H04X 0.9700 . ?
C04D C7 1.515(10) . ?
C04D H04Y 0.9700 . ?
C04D HD 0.9700 . ?
C04E H04G 0.9700 . ?
C04E H04H 0.9700 . ?
C04G C04T 1.47(2) . ?
C04G H04Z 0.9800 . ?
C04I C04M 1.48(2) . ?
C04I H04I 0.9700 . ?
C04I H04J 0.9700 . ?
C04J N04Z 1.09(2) . ?
C04K C04X 1.28(3) . ?
C04K C04L 1.36(2) . ?
C04L H04 0.9300 . ?
C04M C05E 1.55(3) . ?
C04M H04K 0.9700 . ?
C04M H04L 0.9700 . ?
C04N C04X 1.44(3) . ?
C04N H3 0.9300 . ?
C04O C054 1.36(3) . ?
C04O H04O 0.9300 . ?
C04P C04U 1.37(2) . ?
C04P H04P 0.9300 . ?
C04Q H4 0.9700 . ?
C04Q HE 0.9700 . ?
C04R C0AA 1.39(3) . ?
C04R H04M 0.9700 . ?
C04R H04N 0.9700 . ?
C04S C05D 1.545(17) . ?
C04S H5 0.9700 . ?
C04S HF 0.9700 . ?
C04T H6 0.9700 . ?
C04T HG 0.9700 . ?
C04U C054 1.34(3) . ?
C04V C059 1.52(3) . ?
C04V H04Q 0.9700 . ?
C04V H04R 0.9700 . ?
C04W C2 1.566(17) . ?
C04W H7 0.9700 . ?
C04W HH 0.9700 . ?
C050 C055 1.48(2) . ?
C050 H05A 0.9700 . ?
C050 H05B 0.9700 . ?
C051 H05C 0.9700 . ?
C051 H05D 0.9700 . ?
C052 H05O 0.9700 . ?
C052 H05P 0.9700 . ?
C053 C05D 1.403(18) . ?
C053 C14 1.560(18) . ?
C053 H05Q 0.9700 . ?
C053 H05R 0.9700 . ?
C055 C3AA 1.52(2) . ?
C055 H05E 0.9700 . ?
C055 H05F 0.9700 . ?
C056 C05G 1.543(8) . ?
C056 C9 1.555(9) . ?
C056 H05S 0.9700 . ?
C056 H05T 0.9700 . ?
C059 H05G 0.9700 . ?
C059 H05H 0.9700 . ?
C05A C18 1.631(18) . ?
C05A C0AA 1.64(3) . ?
C05A H05I 0.9700 . ?
C05A H05J 0.9700 . ?
C05C C1AA 1.478(14) . ?
C05C C18 1.584(18) . ?
C05C H05K 0.9700 . ?
C05C H05L 0.9700 . ?
C05D H05U 0.9700 . ?
C05D H05V 0.9700 . ?
C05E C19 1.59(3) . ?
C05E H05M 0.9700 . ?
C05E H05N 0.9700 . ?
C05G C8 1.524(9) . ?
C05G H05W 0.9700 . ?
C05G H05X 0.9700 . ?
C1AA C2AA 1.499(14) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C8 C3 1.532(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9601 . ?
C3 H3C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C7 C9 1.539(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 H14A 0.9598 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?

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
C01L S001 C00U 90.2(5) . . ?
C3AA C1 C17 105.5(18) . . ?
C3AA C1 H1A 110.6 . . ?
C17 C1 H1A 110.6 . . ?
C3AA C1 H1B 110.6 . . ?
C17 C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
C01G S002 C01Y 90.8(6) . . ?
C019 S003 C01O 90.8(6) . . ?
C00M S004 C018 89.1(6) . . ?
C02R C4 C02O 107.8(11) . . ?
C02R C4 C5 111.7(9) . . ?
C02O C4 C5 111.9(9) . . ?
C02R C4 C033 108.6(10) . . ?
C02O C4 C033 108.8(10) . . ?
C5 C4 C033 107.9(10) . . ?
C011 S005 C00S 88.4(5) . . ?
C01R C5 C4 115.3(9) . . ?
C01R C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C01R C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C01V S006 C021 91.2(6) . . ?
C017 C6 C00N 111.2(10) . . ?
C017 C6 S007 138.1(10) . . ?
C00N C6 S007 110.4(10) . . ?
C02F S007 C6 90.2(6) . . ?
N8 S7 N9 100.7(6) . . ?
C024 S008 C02C 89.4(6) . . ?
C02M N8 S7 103.9(9) . . ?
N00G S009 N00Q 99.7(5) . . ?
C02D N9 S7 106.5(10) . . ?
C012 N00B C00N 107.9(8) . . ?
C012 N00B C01R 130.9(10) . . ?
C00N N00B C01R 119.9(9) . . ?
C00J N00D C20 106.1(8) . . ?
C00J N00D C01X 121.9(9) . . ?
C20 N00D C01X 129.8(9) . . ?
C00P N00F C21 107.6(8) . . ?
C00P N00F C02J 121.2(9) . . ?
C21 N00F C02J 124.4(9) . . ?
C01E N00G S009 106.2(8) . . ?
C01N N00H C00V 107.0(9) . . ?
C01N N00H C02L 120.3(9) . . ?
C00V N00H C02L 127.1(10) . . ?
C00S C00J N00D 110.3(9) . . ?
C00S C00J C01L 112.3(10) . . ?
N00D C00J C01L 137.3(10) . . ?
C00P C00M C00O 107.4(9) . . ?
C00P C00M S004 113.1(9) . . ?
C00O C00M S004 139.4(9) . . ?
C6 C00N C01V 116.7(11) . . ?
C6 C00N N00B 106.3(10) . . ?
C01V C00N N00B 136.9(10) . . ?
C00M C00O C21 106.7(9) . . ?
C00M C00O C01E 130.8(11) . . ?
C21 C00O C01E 121.9(11) . . ?
N00F C00P C00M 109.9(9) . . ?
N00F C00P C019 136.1(10) . . ?
C00M C00P C019 114.0(10) . . ?
C013 N00Q S009 105.0(8) . . ?
C00J C00S C00Y 108.8(9) . . ?
C00J C00S S005 114.6(9) . . ?
C00Y C00S S005 136.6(9) . . ?
C016 C00U C01T 122.3(10) . . ?
C016 C00U S001 113.0(8) . . ?
C01T C00U S001 124.6(9) . . ?
N00H C00V C023 106.2(10) . . ?
N00H C00V C012 131.6(10) . . ?
C023 C00V C012 122.0(10) . . ?
C00S C00Y C20 105.8(9) . . ?
C00S C00Y C013 134.9(11) . . ?
C20 C00Y C013 119.1(10) . . ?
C016 C011 C01L 113.7(9) . . ?
C016 C011 S005 131.7(8) . . ?
C01L C011 S005 114.3(8) . . ?
C059 C10 H10A 109.5 . . ?
C059 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C059 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N00B C012 C017 108.9(10) . . ?
N00B C012 C00V 133.4(11) . . ?
C017 C012 C00V 117.6(11) . . ?
C020 C12 C02H 123.2(12) . . ?
C020 C12 C01A 109.4(12) . . ?
C02H C12 C01A 127.4(13) . . ?
N00Q C013 C01E 114.4(10) . . ?
N00Q C013 C00Y 123.7(11) . . ?
C01E C013 C00Y 121.9(10) . . ?
C01U C13 C01A 127.8(11) . . ?
C01U C13 C01Z 126.0(11) . . ?
C01A C13 C01Z 106.1(10) . . ?
C01O C015 C018 113.7(9) . . ?
C01O C015 C02Z 125.4(10) . . ?
C018 C015 C02Z 120.9(10) . . ?
C00U C016 C011 111.1(9) . . ?
C00U C016 C24 126.3(10) . . ?
C011 C016 C24 122.6(10) . . ?
C6 C017 C02M 134.6(12) . . ?
C6 C017 C012 105.6(10) . . ?
C02M C017 C012 119.7(12) . . ?
C015 C018 C019 111.8(10) . . ?
C015 C018 S004 133.7(9) . . ?
C019 C018 S004 114.5(8) . . ?
C018 C019 C00P 109.3(10) . . ?
C018 C019 S003 112.8(8) . . ?
C00P C019 S003 137.9(9) . . ?
O11 C01A C13 126.9(11) . . ?
O11 C01A C12 125.0(12) . . ?
C13 C01A C12 108.1(11) . . ?
C034 C01B C02E 123.4(12) . . ?
C034 C01B C01M 128.9(13) . . ?
C02E C01B C01M 107.7(12) . . ?
N00G C01E C013 114.7(10) . . ?
N00G C01E C00O 127.9(11) . . ?
C013 C01E C00O 117.4(10) . . ?
C01N C01G C02C 111.9(10) . . ?
C01N C01G S002 136.0(9) . . ?
C02C C01G S002 112.0(9) . . ?
C01T C01I C01M 126.6(10) . . ?
C01T C01I C01W 125.8(11) . . ?
C01M C01I C01W 107.5(10) . . ?
C011 C01L C00J 110.4(9) . . ?
C011 C01L S001 111.6(8) . . ?
C00J C01L S001 138.0(9) . . ?
O00E C01M C01I 127.4(11) . . ?
O00E C01M C01B 124.0(11) . . ?
C01I C01M C01B 108.5(11) . . ?
C024 C01N N00H 111.4(10) . . ?
C024 C01N C01G 111.2(11) . . ?
N00H C01N C01G 137.4(10) . . ?
C015 C01O C02N 123.9(11) . . ?
C015 C01O S003 110.9(8) . . ?
C02N C01O S003 125.0(10) . . ?
C02F C01P C021 113.3(11) . . ?
C02F C01P C02P 120.5(11) . . ?
C021 C01P C02P 126.3(11) . . ?
C01Y C01Q C02C 111.7(10) . . ?
C01Y C01Q C028 127.3(11) . . ?
C02C C01Q C028 121.0(11) . . ?
N00B C01R C5 113.8(9) . . ?
N00B C01R H01A 108.8 . . ?
C5 C01R H01A 108.8 . . ?
N00B C01R H01B 108.8 . . ?
C5 C01R H01B 108.8 . . ?
H01A C01R H01B 107.7 . . ?
C03N C01S C03L 113.9(11) . . ?
C03N C01S C02L 112.3(10) . . ?
C03L C01S C02L 109.0(10) . . ?
C03N C01S H01S 107.1 . . ?
C03L C01S H01S 107.1 . . ?
C02L C01S H01S 107.1 . . ?
C01I C01T C00U 136.0(11) . . ?
C01I C01T H01T 112.0 . . ?
C00U C01T H01T 112.0 . . ?
C13 C01U C01Y 134.1(11) . . ?
C13 C01U H01U 112.9 . . ?
C01Y C01U H01U 112.9 . . ?
C00N C01V C02F 107.6(10) . . ?
C00N C01V S006 138.8(9) . . ?
C02F C01V S006 113.5(9) . . ?
C026 C01W C01I 129.2(12) . . ?
C026 C01W C02E 124.3(12) . . ?
C01I C01W C02E 106.5(11) . . ?
N00D C01X C02A 112.8(9) . . ?
N00D C01X H01C 109.0 . . ?
C02A C01X H01C 109.0 . . ?
N00D C01X H01D 109.0 . . ?
C02A C01X H01D 109.0 . . ?
H01C C01X H01D 107.8 . . ?
C01Q C01Y C01U 122.8(10) . . ?
C01Q C01Y S002 112.0(9) . . ?
C01U C01Y S002 124.7(9) . . ?
C02V C01Z C13 127.5(12) . . ?
C02V C01Z C020 126.0(12) . . ?
C13 C01Z C020 106.4(11) . . ?
C12 C020 C035 119.2(13) . . ?
C12 C020 C01Z 109.6(12) . . ?
C035 C020 C01Z 131.1(14) . . ?
N00D C20 C00Y 108.8(9) . . ?
N00D C20 C21 131.3(10) . . ?
C00Y C20 C21 119.8(10) . . ?
C02S C021 C01P 123.1(11) . . ?
C02S C021 S006 125.5(11) . . ?
C01P C021 S006 111.3(9) . . ?
N00F C21 C00O 108.4(9) . . ?
N00F C21 C20 132.9(10) . . ?
C00O C21 C20 118.8(10) . . ?
C024 C023 C00V 108.9(10) . . ?
C024 C023 C02D 131.4(12) . . ?
C00V C023 C02D 119.4(12) . . ?
C03V C23 C02A 113.3(10) . . ?
C03V C23 C03Z 108.4(12) . . ?
C02A C23 C03Z 108.0(10) . . ?
C03V C23 C03K 110.2(11) . . ?
C02A C23 C03K 111.2(10) . . ?
C03Z C23 C03K 105.4(11) . . ?
C04Q C22 H22A 109.5 . . ?
C04Q C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C04Q C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C01N C024 C023 106.4(10) . . ?
C01N C024 S008 115.3(9) . . ?
C023 C024 S008 138.3(9) . . ?
C016 C24 C027 113.4(9) . . ?
C016 C24 H24A 108.9 . . ?
C027 C24 H24A 108.9 . . ?
C016 C24 H24B 108.9 . . ?
C027 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C03D C025 C047 112.1(12) . . ?
C03D C025 C02J 108.6(10) . . ?
C047 C025 C02J 113.1(10) . . ?
C03D C025 H025 107.6 . . ?
C047 C025 H025 107.6 . . ?
C02J C025 H025 107.6 . . ?
C052 C25 C2 111.4(19) . . ?
C052 C25 H25A 109.4 . . ?
C2 C25 H25A 109.3 . . ?
C052 C25 H25B 109.3 . . ?
C2 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C01W C026 C032 124.2(12) . . ?
C01W C026 C02B 124.7(11) . . ?
C032 C026 C02B 110.9(11) . . ?
C052 C26 H26A 83.7 . . ?
C052 C26 H26B 101.6 . . ?
H26A C26 H26B 109.5 . . ?
C052 C26 H26C 138.9 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C038 C027 C24 111.5(9) . . ?
C038 C027 H02L 109.3 . . ?
C24 C027 H02L 109.3 . . ?
C038 C027 H02M 109.3 . . ?
C24 C027 H02M 109.3 . . ?
H02L C027 H02M 108.0 . . ?
C050 C27 C051 101(2) . . ?
C050 C27 H27A 111.6 . . ?
C051 C27 H27A 111.6 . . ?
C050 C27 H27B 111.6 . . ?
C051 C27 H27B 111.6 . . ?
H27A C27 H27B 109.4 . . ?
C01Q C028 C044 112.2(11) . . ?
C01Q C028 H02A 109.2 . . ?
C044 C028 H02A 109.2 . . ?
C01Q C028 H02B 109.2 . . ?
C044 C028 H02B 109.2 . . ?
H02A C028 H02B 107.9 . . ?
C02S C029 C03A 127.6(15) . . ?
C02S C029 C031 125.3(13) . . ?
C03A C029 C031 107.1(14) . . ?
C01X C02A C23 116.5(9) . . ?
C01X C02A H02N 108.2 . . ?
C23 C02A H02N 108.2 . . ?
C01X C02A H02O 108.2 . . ?
C23 C02A H02O 108.2 . . ?
H02N C02A H02O 107.3 . . ?
N00W C02B C026 178.9(16) . . ?
C01Q C02C C01G 113.5(10) . . ?
C01Q C02C S008 134.3(9) . . ?
C01G C02C S008 112.2(10) . . ?
N9 C02D C02M 114.9(11) . . ?
N9 C02D C023 127.7(13) . . ?
C02M C02D C023 117.3(11) . . ?
C03M C02E C01B 119.3(12) . . ?
C03M C02E C01W 131.1(13) . . ?
C01B C02E C01W 109.6(11) . . ?
C01P C02F C01V 110.6(10) . . ?
C01P C02F S007 134.2(9) . . ?
C01V C02F S007 115.1(9) . . ?
C02U C02H C12 117.0(13) . . ?
C02U C02H H02H 121.5 . . ?
C12 C02H H02H 121.5 . . ?
N00F C02J C025 112.8(9) . . ?
N00F C02J H02P 109.0 . . ?
C025 C02J H02P 109.0 . . ?
N00F C02J H02Q 109.0 . . ?
C025 C02J H02Q 109.0 . . ?
H02P C02J H02Q 107.8 . . ?
C02N C02K C03G 128.5(14) . . ?
C02N C02K C036 126.1(12) . . ?
C03G C02K C036 105.3(14) . . ?
N00H C02L C01S 112.1(9) . . ?
N00H C02L H02C 109.2 . . ?
C01S C02L H02C 109.2 . . ?
N00H C02L H02D 109.2 . . ?
C01S C02L H02D 109.2 . . ?
H02C C02L H02D 107.9 . . ?
N8 C02M C017 123.0(13) . . ?
N8 C02M C02D 114.0(11) . . ?
C017 C02M C02D 122.8(11) . . ?
C02K C02N C01O 132.8(13) . . ?
C02K C02N H02R 113.6 . . ?
C01O C02N H02R 113.6 . . ?
C4 C02O C03E 109.0(10) . . ?
C4 C02O H02E 109.9 . . ?
C03E C02O H02E 109.9 . . ?
C4 C02O H02F 109.9 . . ?
C03E C02O H02F 109.9 . . ?
H02E C02O H02F 108.3 . . ?
C01P C02P C037 112.2(10) . . ?
C01P C02P H02G 109.2 . . ?
C037 C02P H02G 109.2 . . ?
C01P C02P H02I 109.2 . . ?
C037 C02P H02I 109.2 . . ?
H02G C02P H02I 107.9 . . ?
C4 C02R C03I 110.8(11) . . ?
C4 C02R H02J 109.5 . . ?
C03I C02R H02J 109.5 . . ?
C4 C02R H02K 109.5 . . ?
C03I C02R H02K 109.5 . . ?
H02J C02R H02K 108.1 . . ?
C029 C02S C021 136.5(13) . . ?
C029 C02S H02S 111.8 . . ?
C021 C02S H02S 111.8 . . ?
F14 C02U C02H 123.1(15) . . ?
F14 C02U C03C 116.2(15) . . ?
C02H C02U C03C 120.6(14) . . ?
C01Z C02V C02W 124.0(12) . . ?
C01Z C02V C030 123.6(12) . . ?
C02W C02V C030 112.3(12) . . ?
N02G C02W C02V 174.3(17) . . ?
N02T C02Y C03Q 179(2) . . ?
C015 C02Z C03T 113.5(9) . . ?
C015 C02Z H02T 108.9 . . ?
C03T C02Z H02T 108.9 . . ?
C015 C02Z H02U 108.9 . . ?
C03T C02Z H02U 108.9 . . ?
H02T C02Z H02U 107.7 . . ?
N02Q C030 C02V 175.3(17) . . ?
O00T C031 C029 129.0(13) . . ?
O00T C031 C039 124.3(16) . . ?
C029 C031 C039 106.6(15) . . ?
N02X C032 C026 179(2) . . ?
C03H C033 C4 109.6(11) . . ?
C03H C033 H03A 109.7 . . ?
C4 C033 H03A 109.7 . . ?
C03H C033 H03B 109.7 . . ?
C4 C033 H03B 109.7 . . ?
H03A C033 H03B 108.2 . . ?
C01B C034 C03O 116.8(13) . . ?
C01B C034 H034 121.6 . . ?
C03O C034 H034 121.6 . . ?
C03C C035 C020 115.8(13) . . ?
C03C C035 H035 122.1 . . ?
C020 C035 H035 122.1 . . ?
O00R C036 C02K 130.8(14) . . ?
O00R C036 C03S 123.2(15) . . ?
C02K C036 C03S 106.0(14) . . ?
C02P C037 C03J 108.9(11) . . ?
C02P C037 H03C 109.9 . . ?
C03J C037 H03C 109.9 . . ?
C02P C037 H03D 109.9 . . ?
C03J C037 H03D 109.9 . . ?
H03C C037 H03D 108.3 . . ?
C04B C038 C027 112.8(11) . . ?
C04B C038 H03P 109.0 . . ?
C027 C038 H03P 109.0 . . ?
C04B C038 H03Q 109.0 . . ?
C027 C038 H03Q 109.0 . . ?
H03P C038 H03Q 107.8 . . ?
C03F C039 C04O 124.2(19) . . ?
C03F C039 C031 109.6(15) . . ?
C04O C039 C031 126.2(19) . . ?
C03Q C03A C03F 124.2(16) . . ?
C03Q C03A C029 128.8(16) . . ?
C03F C03A C029 107.0(15) . . ?
C03S C03B C03G 111.1(14) . . ?
C03S C03B C04L 117.4(16) . . ?
C03G C03B C04L 131.5(16) . . ?
F15 C03C C02U 119.3(15) . . ?
F15 C03C C035 116.5(17) . . ?
C02U C03C C035 124.1(13) . . ?
C025 C03D C03Y 113.0(12) . . ?
C025 C03D H03R 109.0 . . ?
C03Y C03D H03R 109.0 . . ?
C025 C03D H03S 109.0 . . ?
C03Y C03D H03S 109.0 . . ?
H03R C03D H03S 107.8 . . ?
C040 C03E C049 112.6(13) . . ?
C040 C03E C02O 109.2(12) . . ?
C049 C03E C02O 109.8(13) . . ?
C040 C03E H03E 108.4 . . ?
C049 C03E H03E 108.4 . . ?
C02O C03E H03E 108.4 . . ?
C039 C03F C04P 119(2) . . ?
C039 C03F C03A 109.7(14) . . ?
C04P C03F C03A 131(2) . . ?
C042 C03G C03B 125.2(15) . . ?
C042 C03G C02K 124.5(15) . . ?
C03B C03G C02K 110.2(15) . . ?
C04E C03H C049 110.4(15) . . ?
C04E C03H C033 110.2(14) . . ?
C049 C03H C033 109.9(13) . . ?
C04E C03H H03H 108.8 . . ?
C049 C03H H03H 108.8 . . ?
C033 C03H H03H 108.8 . . ?
C040 C03I C02R 108.7(12) . . ?
C040 C03I C04E 110.4(13) . . ?
C02R C03I C04E 109.4(13) . . ?
C040 C03I H03I 109.4 . . ?
C02R C03I H03I 109.4 . . ?
C04E C03I H03I 109.4 . . ?
C051 C03J C037 115.2(15) . . ?
C051 C03J H03F 108.5 . . ?
C037 C03J H03F 108.5 . . ?
C051 C03J H03G 108.5 . . ?
C037 C03J H03G 108.5 . . ?
H03F C03J H03G 107.5 . . ?
C23 C03K C03U 110.2(11) . . ?
C23 C03K H03T 109.6 . . ?
C03U C03K H03T 109.6 . . ?
C23 C03K H03U 109.6 . . ?
C03U C03K H03U 109.6 . . ?
H03T C03K H03U 108.1 . . ?
C03X C03L C01S 115.1(11) . . ?
C03X C03L H03J 108.5 . . ?
C01S C03L H03J 108.5 . . ?
C03X C03L H03K 108.5 . . ?
C01S C03L H03K 108.5 . . ?
H03J C03L H03K 107.5 . . ?
C03W C03M C02E 117.3(13) . . ?
C03W C03M H03V 121.3 . . ?
C02E C03M H03V 121.3 . . ?
C01S C03N C04V 116.2(12) . . ?
C01S C03N H03L 108.2 . . ?
C04V C03N H03L 108.2 . . ?
C01S C03N H03M 108.2 . . ?
C04V C03N H03M 108.2 . . ?
H03L C03N H03M 107.4 . . ?
F19 C03O C034 121.7(16) . . ?
F19 C03O C03W 116.5(16) . . ?
C034 C03O C03W 121.8(13) . . ?
C04G C03P C03U 111.9(14) . . ?
C04G C03P H03W 109.2 . . ?
C03U C03P H03W 109.2 . . ?
C04G C03P H03X 109.2 . . ?
C03U C03P H03X 109.2 . . ?
H03W C03P H03X 107.9 . . ?
C03A C03Q C02Y 125.4(16) . . ?
C03A C03Q C04J 127.4(19) . . ?
C02Y C03Q C04J 107.2(18) . . ?
N043 C03R C042 177(2) . . ?
C03B C03S C04N 128.9(17) . . ?
C03B C03S C036 107.3(14) . . ?
C04N C03S C036 123.7(17) . . ?
C02Z C03T C04D 116.3(15) . . ?
C02Z C03T H03Y 108.2 . . ?
C04D C03T H03Y 108.2 . . ?
C02Z C03T H 108.2 . . ?
C04D C03T H 108.2 . . ?
H03Y C03T H 107.4 . . ?
C041 C03U C03P 109.4(14) . . ?
C041 C03U C03K 110.3(14) . . ?
C03P C03U C03K 104.5(15) . . ?
C041 C03U H03Z 110.8 . . ?
C03P C03U H03Z 110.8 . . ?
C03K C03U H03Z 110.8 . . ?
C23 C03V C048 109.6(11) . . ?
C23 C03V H03 109.7 . . ?
C048 C03V H03 109.7 . . ?
C23 C03V HA 109.7 . . ?
C048 C03V HA 109.7 . . ?
H03 C03V HA 108.2 . . ?
F18 C03W C03M 119.8(16) . . ?
F18 C03W C03O 118.8(15) . . ?
C03M C03W C03O 121.2(13) . . ?
C04I C03X C03L 113.1(13) . . ?
C04I C03X H03N 109.0 . . ?
C03L C03X H03N 109.0 . . ?
C04I C03X H03O 109.0 . . ?
C03L C03X H03O 109.0 . . ?
H03N C03X H03O 107.8 . . ?
C04Q C03Y C03D 112.3(17) . . ?
C04Q C03Y H1 109.1 . . ?
C03D C03Y H1 109.1 . . ?
C04Q C03Y HB 109.1 . . ?
C03D C03Y HB 109.1 . . ?
H1 C03Y HB 107.9 . . ?
C23 C03Z C04G 112.1(12) . . ?
C23 C03Z H2 109.2 . . ?
C04G C03Z H2 109.2 . . ?
C23 C03Z HC 109.2 . . ?
C04G C03Z HC 109.2 . . ?
H2 C03Z HC 107.9 . . ?
C03E C040 C03I 108.4(14) . . ?
C03E C040 H04A 110.0 . . ?
C03I C040 H04A 110.0 . . ?
C03E C040 H04B 110.0 . . ?
C03I C040 H04B 110.0 . . ?
H04A C040 H04B 108.4 . . ?
C048 C041 C03U 110.6(15) . . ?
C048 C041 H04S 109.5 . . ?
C03U C041 H04S 109.5 . . ?
C048 C041 H04T 109.5 . . ?
C03U C041 H04T 109.5 . . ?
H04S C041 H04T 108.1 . . ?
C03G C042 C03R 128.9(15) . . ?
C03G C042 C046 122.5(17) . . ?
C03R C042 C046 108.4(18) . . ?
C028 C044 C04R 109.2(12) . . ?
C028 C044 H04C 109.8 . . ?
C04R C044 H04C 109.8 . . ?
C028 C044 H04D 109.8 . . ?
C04R C044 H04D 109.8 . . ?
H04C C044 H04D 108.3 . . ?
N04H C046 C042 178(2) . . ?
C025 C047 C04S 113.6(11) . . ?
C025 C047 H04U 108.8 . . ?
C04S C047 H04U 108.8 . . ?
C025 C047 H04V 108.8 . . ?
C04S C047 H04V 108.8 . . ?
H04U C047 H04V 107.7 . . ?
C04T C048 C041 112.2(17) . . ?
C04T C048 C03V 110.9(17) . . ?
C041 C048 C03V 107.2(19) . . ?
C04T C048 H048 108.8 . . ?
C041 C048 H048 108.8 . . ?
C03V C048 H048 108.8 . . ?
C03E C049 C03H 108.2(12) . . ?
C03E C049 H04E 110.1 . . ?
C03H C049 H04E 110.1 . . ?
C03E C049 H04F 110.1 . . ?
C03H C049 H04F 110.1 . . ?
H04E C049 H04F 108.4 . . ?
C038 C04B C04W 109.2(13) . . ?
C038 C04B H04W 109.8 . . ?
C04W C04B H04W 109.8 . . ?
C038 C04B H04X 109.8 . . ?
C04W C04B H04X 109.8 . . ?
H04W C04B H04X 108.3 . . ?
C7 C04D C03T 124(2) . . ?
C7 C04D H04Y 106.4 . . ?
C03T C04D H04Y 106.4 . . ?
C7 C04D HD 106.4 . . ?
C03T C04D HD 106.4 . . ?
H04Y C04D HD 106.4 . . ?
C03H C04E C03I 108.3(13) . . ?
C03H C04E H04G 110.0 . . ?
C03I C04E H04G 110.0 . . ?
C03H C04E H04H 110.0 . . ?
C03I C04E H04H 110.0 . . ?
H04G C04E H04H 108.4 . . ?
C04T C04G C03P 108.7(16) . . ?
C04T C04G C03Z 107.8(16) . . ?
C03P C04G C03Z 107.2(14) . . ?
C04T C04G H04Z 111.0 . . ?
C03P C04G H04Z 111.0 . . ?
C03Z C04G H04Z 111.0 . . ?
C04M C04I C03X 112.0(14) . . ?
C04M C04I H04I 109.2 . . ?
C03X C04I H04I 109.2 . . ?
C04M C04I H04J 109.2 . . ?
C03X C04I H04J 109.2 . . ?
H04I C04I H04J 107.9 . . ?
N04Z C04J C03Q 175(2) . . ?
C04X C04K C04L 130(2) . . ?
C04X C04K F16 114(2) . . ?
C04L C04K F16 117(2) . . ?
C04K C04L C03B 112.4(18) . . ?
C04K C04L H04 123.8 . . ?
C03B C04L H04 123.8 . . ?
C04I C04M C05E 110.8(18) . . ?
C04I C04M H04K 109.5 . . ?
C05E C04M H04K 109.5 . . ?
C04I C04M H04L 109.5 . . ?
C05E C04M H04L 109.5 . . ?
H04K C04M H04L 108.1 . . ?
C03S C04N C04X 111(2) . . ?
C03S C04N H3 124.3 . . ?
C04X C04N H3 124.3 . . ?
C054 C04O C039 115.7(19) . . ?
C054 C04O H04O 122.2 . . ?
C039 C04O H04O 122.2 . . ?
C04U C04P C03F 115(2) . . ?
C04U C04P H04P 122.3 . . ?
C03F C04P H04P 122.3 . . ?
C03Y C04Q C22 106(2) . . ?
C03Y C04Q H4 110.5 . . ?
C22 C04Q H4 110.5 . . ?
C03Y C04Q HE 110.5 . . ?
C22 C04Q HE 110.5 . . ?
H4 C04Q HE 108.7 . . ?
C0AA C04R C044 119(2) . . ?
C0AA C04R H04M 107.6 . . ?
C044 C04R H04M 107.6 . . ?
C0AA C04R H04N 107.6 . . ?
C044 C04R H04N 107.6 . . ?
H04M C04R H04N 107.0 . . ?
C05D C04S C047 105.5(17) . . ?
C05D C04S H5 110.6 . . ?
C047 C04S H5 110.6 . . ?
C05D C04S HF 110.6 . . ?
C047 C04S HF 110.6 . . ?
H5 C04S HF 108.8 . . ?
C048 C04T C04G 112.9(16) . . ?
C048 C04T H6 109.0 . . ?
C04G C04T H6 109.0 . . ?
C048 C04T HG 109.0 . . ?
C04G C04T HG 109.0 . . ?
H6 C04T HG 107.8 . . ?
C054 C04U F2 117(2) . . ?
C054 C04U C04P 125(2) . . ?
F2 C04U C04P 118(2) . . ?
C059 C04V C03N 112.9(16) . . ?
C059 C04V H04Q 109.0 . . ?
C03N C04V H04Q 109.0 . . ?
C059 C04V H04R 109.0 . . ?
C03N C04V H04R 109.0 . . ?
H04Q C04V H04R 107.8 . . ?
C2 C04W C04B 124.9(19) . . ?
C2 C04W H7 106.1 . . ?
C04B C04W H7 106.1 . . ?
C2 C04W HH 106.1 . . ?
C04B C04W HH 106.1 . . ?
H7 C04W HH 106.3 . . ?
C04K C04X F17 125(3) . . ?
C04K C04X C04N 120(2) . . ?
F17 C04X C04N 115(2) . . ?
C055 C050 C27 119(2) . . ?
C055 C050 H05A 107.5 . . ?
C27 C050 H05A 107.5 . . ?
C055 C050 H05B 107.5 . . ?
C27 C050 H05B 107.5 . . ?
H05A C050 H05B 107.0 . . ?
C03J C051 C27 112.4(17) . . ?
C03J C051 H05C 109.1 . . ?
C27 C051 H05C 109.1 . . ?
C03J C051 H05D 109.1 . . ?
C27 C051 H05D 109.1 . . ?
H05C C051 H05D 107.8 . . ?
C25 C052 C26 120(2) . . ?
C25 C052 H05O 107.2 . . ?
C26 C052 H05O 107.2 . . ?
C25 C052 H05P 107.2 . . ?
C26 C052 H05P 107.2 . . ?
H05O C052 H05P 106.9 . . ?
C05D C053 C14 119(2) . . ?
C05D C053 H05Q 107.7 . . ?
C14 C053 H05Q 107.7 . . ?
C05D C053 H05R 107.7 . . ?
C14 C053 H05R 107.7 . . ?
H05Q C053 H05R 107.1 . . ?
C04U C054 C04O 121(2) . . ?
C04U C054 F3 118(2) . . ?
C04O C054 F3 121(2) . . ?
C050 C055 C3AA 108(3) . . ?
C050 C055 H05E 110.1 . . ?
C3AA C055 H05E 110.1 . . ?
C050 C055 H05F 110.1 . . ?
C3AA C055 H05F 110.1 . . ?
H05E C055 H05F 108.4 . . ?
C05G C056 C9 154(3) . . ?
C05G C056 H05S 98.0 . . ?
C9 C056 H05S 98.0 . . ?
C05G C056 H05T 98.0 . . ?
C9 C056 H05T 98.0 . . ?
H05S C056 H05T 103.7 . . ?
C10 C059 C04V 119(2) . . ?
C10 C059 H05G 107.7 . . ?
C04V C059 H05G 107.7 . . ?
C10 C059 H05H 107.7 . . ?
C04V C059 H05H 107.7 . . ?
H05G C059 H05H 107.1 . . ?
C18 C05A C0AA 130(3) . . ?
C18 C05A H05I 104.9 . . ?
C0AA C05A H05I 104.9 . . ?
C18 C05A H05J 104.9 . . ?
C0AA C05A H05J 104.9 . . ?
H05I C05A H05J 105.8 . . ?
C1AA C05C C18 114.3(18) . . ?
C1AA C05C H05K 108.7 . . ?
C18 C05C H05K 108.7 . . ?
C1AA C05C H05L 108.7 . . ?
C18 C05C H05L 108.7 . . ?
H05K C05C H05L 107.6 . . ?
C053 C05D C04S 122(2) . . ?
C053 C05D H05U 106.9 . . ?
C04S C05D H05U 106.9 . . ?
C053 C05D H05V 106.9 . . ?
C04S C05D H05V 106.9 . . ?
H05U C05D H05V 106.7 . . ?
C04M C05E C19 111(2) . . ?
C04M C05E H05M 109.4 . . ?
C19 C05E H05M 109.4 . . ?
C04M C05E H05N 109.4 . . ?
C19 C05E H05N 109.4 . . ?
H05M C05E H05N 108.0 . . ?
C8 C05G C056 115.2(15) . . ?
C8 C05G H05W 108.5 . . ?
C056 C05G H05W 108.5 . . ?
C8 C05G H05X 108.5 . . ?
C056 C05G H05X 108.5 . . ?
H05W C05G H05X 107.5 . . ?
C05C C1AA C2AA 122.4(19) . . ?
C05C C1AA H1AA 106.7 . . ?
C2AA C1AA H1AA 106.7 . . ?
C05C C1AA H1AB 106.7 . . ?
C2AA C1AA H1AB 106.7 . . ?
H1AA C1AA H1AB 106.6 . . ?
C05G C8 C3 116.7(15) . . ?
C05G C8 H8A 108.1 . . ?
C3 C8 H8A 108.1 . . ?
C05G C8 H8B 108.1 . . ?
C3 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C04R C0AA C05A 126(2) . . ?
C04R C0AA H0AA 105.8 . . ?
C05A C0AA H0AA 105.8 . . ?
C04R C0AA H0AB 105.8 . . ?
C05A C0AA H0AB 105.8 . . ?
H0AA C0AA H0AB 106.2 . . ?
C05E C19 H19A 109.5 . . ?
C05E C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C05E C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1AA C2AA H2AA 109.5 . . ?
C1AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
C1AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C8 C3 H3A 106.8 . . ?
C8 C3 H3B 110.0 . . ?
H3A C3 H3B 109.5 . . ?
C8 C3 H3C 111.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C3AA C055 115(2) . . ?
C1 C3AA H3AA 108.5 . . ?
C055 C3AA H3AA 108.5 . . ?
C1 C3AA H3AB 108.5 . . ?
C055 C3AA H3AB 108.5 . . ?
H3AA C3AA H3AB 107.5 . . ?
C05C C18 C05A 126(3) . . ?
C05C C18 H18A 105.8 . . ?
C05A C18 H18A 105.8 . . ?
C05C C18 H18B 105.8 . . ?
C05A C18 H18B 105.8 . . ?
H18A C18 H18B 106.2 . . ?
C04D C7 C9 116.4(15) . . ?
C04D C7 H7A 108.2 . . ?
C9 C7 H7A 108.2 . . ?
C04D C7 H7B 108.2 . . ?
C9 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C04W C2 C25 157(2) . . ?
C04W C2 H2A 97.2 . . ?
C25 C2 H2A 97.2 . . ?
C04W C2 H2B 97.2 . . ?
C25 C2 H2B 97.2 . . ?
H2A C2 H2B 103.6 . . ?
C7 C9 C056 112.4(15) . . ?
C7 C9 H9A 109.1 . . ?
C056 C9 H9A 109.1 . . ?
C7 C9 H9B 109.1 . . ?
C056 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C053 C14 H14A 113.5 . . ?
C053 C14 H14B 105.0 . . ?
H14A C14 H14B 109.5 . . ?
C053 C14 H14C 109.8 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
C02R C4 C5 C01R -74.8(13) . . . . ?
C02O C4 C5 C01R 46.2(14) . . . . ?
C033 C4 C5 C01R 166.0(10) . . . . ?
C017 C6 S007 C02F 172.3(14) . . . . ?
C00N C6 S007 C02F -0.4(9) . . . . ?
N9 S7 N8 C02M 1.2(11) . . . . ?
N8 S7 N9 C02D -0.3(12) . . . . ?
N00Q S009 N00G C01E -1.1(9) . . . . ?
C20 N00D C00J C00S 0.9(12) . . . . ?
C01X N00D C00J C00S -163.7(9) . . . . ?
C20 N00D C00J C01L 177.8(12) . . . . ?
C01X N00D C00J C01L 13.2(19) . . . . ?
C018 S004 C00M C00P 0.6(9) . . . . ?
C018 S004 C00M C00O 176.4(13) . . . . ?
C017 C6 C00N C01V -173.8(10) . . . . ?
S007 C6 C00N C01V 1.0(13) . . . . ?
C017 C6 C00N N00B 2.8(13) . . . . ?
S007 C6 C00N N00B 177.6(7) . . . . ?
C012 N00B C00N C6 -1.0(11) . . . . ?
C01R N00B C00N C6 -169.2(9) . . . . ?
C012 N00B C00N C01V 174.6(12) . . . . ?
C01R N00B C00N C01V 6.4(18) . . . . ?
C00P C00M C00O C21 -3.5(12) . . . . ?
S004 C00M C00O C21 -179.4(10) . . . . ?
C00P C00M C00O C01E 167.4(11) . . . . ?
S004 C00M C00O C01E -9(2) . . . . ?
C21 N00F C00P C00M -1.6(12) . . . . ?
C02J N00F C00P C00M -153.7(9) . . . . ?
C21 N00F C00P C019 179.0(12) . . . . ?
C02J N00F C00P C019 26.8(18) . . . . ?
C00O C00M C00P N00F 3.2(12) . . . . ?
S004 C00M C00P N00F -179.7(7) . . . . ?
C00O C00M C00P C019 -177.2(9) . . . . ?
S004 C00M C00P C019 -0.1(12) . . . . ?
N00G S009 N00Q C013 -0.3(9) . . . . ?
N00D C00J C00S C00Y 0.8(13) . . . . ?
C01L C00J C00S C00Y -177.0(9) . . . . ?
N00D C00J C00S S005 -179.4(7) . . . . ?
C01L C00J C00S S005 2.8(12) . . . . ?
C011 S005 C00S C00J -2.7(9) . . . . ?
C011 S005 C00S C00Y 177.0(13) . . . . ?
C01L S001 C00U C016 1.3(8) . . . . ?
C01L S001 C00U C01T -174.9(9) . . . . ?
C01N N00H C00V C023 -1.2(12) . . . . ?
C02L N00H C00V C023 152.1(10) . . . . ?
C01N N00H C00V C012 174.9(11) . . . . ?
C02L N00H C00V C012 -31.8(18) . . . . ?
C00J C00S C00Y C20 -2.1(13) . . . . ?
S005 C00S C00Y C20 178.1(10) . . . . ?
C00J C00S C00Y C013 174.6(12) . . . . ?
S005 C00S C00Y C013 -5(2) . . . . ?
C00S S005 C011 C016 175.1(11) . . . . ?
C00S S005 C011 C01L 1.9(9) . . . . ?
C00N N00B C012 C017 -1.1(12) . . . . ?
C01R N00B C012 C017 165.3(10) . . . . ?
C00N N00B C012 C00V -176.8(11) . . . . ?
C01R N00B C012 C00V -10(2) . . . . ?
N00H C00V C012 N00B -11(2) . . . . ?
C023 C00V C012 N00B 164.8(11) . . . . ?
N00H C00V C012 C017 173.8(10) . . . . ?
C023 C00V C012 C017 -10.6(17) . . . . ?
S009 N00Q C013 C01E 1.6(12) . . . . ?
S009 N00Q C013 C00Y -177.6(9) . . . . ?
C00S C00Y C013 N00Q 7(2) . . . . ?
C20 C00Y C013 N00Q -176.9(10) . . . . ?
C00S C00Y C013 C01E -172.5(12) . . . . ?
C20 C00Y C013 C01E 4.0(16) . . . . ?
C01T C00U C016 C011 178.3(9) . . . . ?
S001 C00U C016 C011 1.9(12) . . . . ?
C01T C00U C016 C24 -3.6(17) . . . . ?
S001 C00U C016 C24 -179.9(8) . . . . ?
C01L C011 C016 C00U -5.2(13) . . . . ?
S005 C011 C016 C00U -178.4(8) . . . . ?
C01L C011 C016 C24 176.5(9) . . . . ?
S005 C011 C016 C24 3.3(17) . . . . ?
C00N C6 C017 C02M 173.3(13) . . . . ?
S007 C6 C017 C02M 1(2) . . . . ?
C00N C6 C017 C012 -3.4(13) . . . . ?
S007 C6 C017 C012 -176.1(10) . . . . ?
N00B C012 C017 C6 2.7(13) . . . . ?
C00V C012 C017 C6 179.2(10) . . . . ?
N00B C012 C017 C02M -174.6(10) . . . . ?
C00V C012 C017 C02M 1.9(17) . . . . ?
C01O C015 C018 C019 0.5(14) . . . . ?
C02Z C015 C018 C019 -178.9(9) . . . . ?
C01O C015 C018 S004 179.1(9) . . . . ?
C02Z C015 C018 S004 -0.2(17) . . . . ?
C00M S004 C018 C015 -179.6(12) . . . . ?
C00M S004 C018 C019 -1.0(9) . . . . ?
C015 C018 C019 C00P -180.0(9) . . . . ?
S004 C018 C019 C00P 1.1(12) . . . . ?
C015 C018 C019 S003 -0.8(12) . . . . ?
S004 C018 C019 S003 -179.7(5) . . . . ?
N00F C00P C019 C018 178.8(11) . . . . ?
C00M C00P C019 C018 -0.6(13) . . . . ?
N00F C00P C019 S003 0(2) . . . . ?
C00M C00P C019 S003 -179.5(9) . . . . ?
C01O S003 C019 C018 0.7(8) . . . . ?
C01O S003 C019 C00P 179.5(12) . . . . ?
C01U C13 C01A O11 -6(2) . . . . ?
C01Z C13 C01A O11 175.7(11) . . . . ?
C01U C13 C01A C12 175.6(11) . . . . ?
C01Z C13 C01A C12 -3.2(12) . . . . ?
C020 C12 C01A O11 -179.7(11) . . . . ?
C02H C12 C01A O11 2.8(19) . . . . ?
C020 C12 C01A C13 -0.9(13) . . . . ?
C02H C12 C01A C13 -178.4(11) . . . . ?
S009 N00G C01E C013 2.2(12) . . . . ?
S009 N00G C01E C00O -176.2(10) . . . . ?
N00Q C013 C01E N00G -2.7(15) . . . . ?
C00Y C013 C01E N00G 176.6(10) . . . . ?
N00Q C013 C01E C00O 175.9(10) . . . . ?
C00Y C013 C01E C00O -4.9(16) . . . . ?
C00M C00O C01E N00G 6(2) . . . . ?
C21 C00O C01E N00G 175.6(11) . . . . ?
C00M C00O C01E C013 -172.4(11) . . . . ?
C21 C00O C01E C013 -2.7(16) . . . . ?
C01Y S002 C01G C01N -177.5(13) . . . . ?
C01Y S002 C01G C02C 0.7(9) . . . . ?
C016 C011 C01L C00J -175.2(9) . . . . ?
S005 C011 C01L C00J -0.8(12) . . . . ?
C016 C011 C01L S001 6.3(12) . . . . ?
S005 C011 C01L S001 -179.3(5) . . . . ?
C00S C00J C01L C011 -1.3(13) . . . . ?
N00D C00J C01L C011 -178.2(12) . . . . ?
C00S C00J C01L S001 176.7(10) . . . . ?
N00D C00J C01L S001 0(2) . . . . ?
C00U S001 C01L C011 -4.2(8) . . . . ?
C00U S001 C01L C00J 177.8(12) . . . . ?
C01T C01I C01M O00E -4(2) . . . . ?
C01W C01I C01M O00E 178.8(12) . . . . ?
C01T C01I C01M C01B 178.3(11) . . . . ?
C01W C01I C01M C01B 1.2(13) . . . . ?
C034 C01B C01M O00E 1(2) . . . . ?
C02E C01B C01M O00E 179.3(12) . . . . ?
C034 C01B C01M C01I 178.4(14) . . . . ?
C02E C01B C01M C01I -3.0(14) . . . . ?
C00V N00H C01N C024 1.1(13) . . . . ?
C02L N00H C01N C024 -154.4(10) . . . . ?
C00V N00H C01N C01G -179.4(13) . . . . ?
C02L N00H C01N C01G 25(2) . . . . ?
C02C C01G C01N C024 0.6(14) . . . . ?
S002 C01G C01N C024 178.7(10) . . . . ?
C02C C01G C01N N00H -178.9(12) . . . . ?
S002 C01G C01N N00H -1(2) . . . . ?
C018 C015 C01O C02N -175.4(10) . . . . ?
C02Z C015 C01O C02N 3.9(17) . . . . ?
C018 C015 C01O S003 0.0(12) . . . . ?
C02Z C015 C01O S003 179.4(8) . . . . ?
C019 S003 C01O C015 -0.4(9) . . . . ?
C019 S003 C01O C02N 175.0(10) . . . . ?
C012 N00B C01R C5 113.8(12) . . . . ?
C00N N00B C01R C5 -81.2(12) . . . . ?
C4 C5 C01R N00B 176.1(9) . . . . ?
C01M C01I C01T C00U -1(2) . . . . ?
C01W C01I C01T C00U 175.3(12) . . . . ?
C016 C00U C01T C01I 179.6(12) . . . . ?
S001 C00U C01T C01I -4.5(19) . . . . ?
C01A C13 C01U C01Y 9(2) . . . . ?
C01Z C13 C01U C01Y -172.2(11) . . . . ?
C6 C00N C01V C02F -1.1(13) . . . . ?
N00B C00N C01V C02F -176.3(11) . . . . ?
C6 C00N C01V S006 176.1(10) . . . . ?
N00B C00N C01V S006 1(2) . . . . ?
C021 S006 C01V C00N -178.6(13) . . . . ?
C021 S006 C01V C02F -1.5(9) . . . . ?
C01T C01I C01W C026 6(2) . . . . ?
C01M C01I C01W C026 -177.3(12) . . . . ?
C01T C01I C01W C02E -176.1(11) . . . . ?
C01M C01I C01W C02E 1.0(13) . . . . ?
C00J N00D C01X C02A -74.3(12) . . . . ?
C20 N00D C01X C02A 125.0(11) . . . . ?
C02C C01Q C01Y C01U -172.3(10) . . . . ?
C028 C01Q C01Y C01U 8.7(19) . . . . ?
C02C C01Q C01Y S002 -0.1(13) . . . . ?
C028 C01Q C01Y S002 -179.1(10) . . . . ?
C13 C01U C01Y C01Q 175.2(12) . . . . ?
C13 C01U C01Y S002 3.9(19) . . . . ?
C01G S002 C01Y C01Q -0.3(9) . . . . ?
C01G S002 C01Y C01U 171.7(10) . . . . ?
C01U C13 C01Z C02V 10.3(19) . . . . ?
C01A C13 C01Z C02V -170.9(11) . . . . ?
C01U C13 C01Z C020 -173.1(11) . . . . ?
C01A C13 C01Z C020 5.7(11) . . . . ?
C02H C12 C020 C035 -1.0(19) . . . . ?
C01A C12 C020 C035 -178.6(10) . . . . ?
C02H C12 C020 C01Z -177.8(10) . . . . ?
C01A C12 C020 C01Z 4.6(13) . . . . ?
C02V C01Z C020 C12 170.2(11) . . . . ?
C13 C01Z C020 C12 -6.5(13) . . . . ?
C02V C01Z C020 C035 -6(2) . . . . ?
C13 C01Z C020 C035 177.2(12) . . . . ?
C00J N00D C20 C00Y -2.3(11) . . . . ?
C01X N00D C20 C00Y 160.8(10) . . . . ?
C00J N00D C20 C21 178.7(11) . . . . ?
C01X N00D C20 C21 -18.3(19) . . . . ?
C00S C00Y C20 N00D 2.7(12) . . . . ?
C013 C00Y C20 N00D -174.7(9) . . . . ?
C00S C00Y C20 C21 -178.1(10) . . . . ?
C013 C00Y C20 C21 4.5(16) . . . . ?
C02F C01P C021 C02S 177.8(11) . . . . ?
C02P C01P C021 C02S -3.8(19) . . . . ?
C02F C01P C021 S006 0.1(13) . . . . ?
C02P C01P C021 S006 178.5(9) . . . . ?
C01V S006 C021 C02S -176.8(11) . . . . ?
C01V S006 C021 C01P 0.9(9) . . . . ?
C00P N00F C21 C00O -0.6(11) . . . . ?
C02J N00F C21 C00O 150.4(9) . . . . ?
C00P N00F C21 C20 179.0(11) . . . . ?
C02J N00F C21 C20 -29.9(17) . . . . ?
C00M C00O C21 N00F 2.5(12) . . . . ?
C01E C00O C21 N00F -169.4(10) . . . . ?
C00M C00O C21 C20 -177.2(9) . . . . ?
C01E C00O C21 C20 10.9(16) . . . . ?
N00D C20 C21 N00F -12(2) . . . . ?
C00Y C20 C21 N00F 168.6(11) . . . . ?
N00D C20 C21 C00O 167.2(10) . . . . ?
C00Y C20 C21 C00O -11.7(16) . . . . ?
N00H C00V C023 C024 0.9(13) . . . . ?
C012 C00V C023 C024 -175.7(10) . . . . ?
N00H C00V C023 C02D -173.1(10) . . . . ?
C012 C00V C023 C02D 10.4(18) . . . . ?
N00H C01N C024 C023 -0.5(14) . . . . ?
C01G C01N C024 C023 179.8(10) . . . . ?
N00H C01N C024 S008 179.5(7) . . . . ?
C01G C01N C024 S008 -0.1(13) . . . . ?
C00V C023 C024 C01N -0.3(14) . . . . ?
C02D C023 C024 C01N 172.7(13) . . . . ?
C00V C023 C024 S008 179.7(10) . . . . ?
C02D C023 C024 S008 -7(2) . . . . ?
C02C S008 C024 C01N -0.3(10) . . . . ?
C02C S008 C024 C023 179.8(14) . . . . ?
C00U C016 C24 C027 -81.1(14) . . . . ?
C011 C016 C24 C027 96.8(12) . . . . ?
C01I C01W C026 C032 175.0(13) . . . . ?
C02E C01W C026 C032 -3(2) . . . . ?
C01I C01W C026 C02B -1(2) . . . . ?
C02E C01W C026 C02B -178.8(12) . . . . ?
C016 C24 C027 C038 -177.2(11) . . . . ?
C01Y C01Q C028 C044 -99.3(15) . . . . ?
C02C C01Q C028 C044 81.8(15) . . . . ?
N00D C01X C02A C23 176.0(9) . . . . ?
C03V C23 C02A C01X 66.5(15) . . . . ?
C03Z C23 C02A C01X -173.5(11) . . . . ?
C03K C23 C02A C01X -58.3(14) . . . . ?
C01Y C01Q C02C C01G 0.6(15) . . . . ?
C028 C01Q C02C C01G 179.7(10) . . . . ?
C01Y C01Q C02C S008 178.7(10) . . . . ?
C028 C01Q C02C S008 -2.2(19) . . . . ?
C01N C01G C02C C01Q 177.8(10) . . . . ?
S002 C01G C02C C01Q -0.8(13) . . . . ?
C01N C01G C02C S008 -0.8(13) . . . . ?
S002 C01G C02C S008 -179.4(6) . . . . ?
C024 S008 C02C C01Q -177.5(13) . . . . ?
C024 S008 C02C C01G 0.6(9) . . . . ?
S7 N9 C02D C02M -0.7(15) . . . . ?
S7 N9 C02D C023 -176.2(12) . . . . ?
C024 C023 C02D N9 2(2) . . . . ?
C00V C023 C02D N9 174.1(13) . . . . ?
C024 C023 C02D C02M -173.7(13) . . . . ?
C00V C023 C02D C02M -1.3(18) . . . . ?
C034 C01B C02E C03M 2(2) . . . . ?
C01M C01B C02E C03M -176.9(12) . . . . ?
C034 C01B C02E C01W -177.6(13) . . . . ?
C01M C01B C02E C01W 3.7(14) . . . . ?
C026 C01W C02E C03M -4(2) . . . . ?
C01I C01W C02E C03M 177.7(14) . . . . ?
C026 C01W C02E C01B 175.5(12) . . . . ?
C01I C01W C02E C01B -2.9(14) . . . . ?
C021 C01P C02F C01V -1.2(14) . . . . ?
C02P C01P C02F C01V -179.7(10) . . . . ?
C021 C01P C02F S007 177.8(10) . . . . ?
C02P C01P C02F S007 -0.8(18) . . . . ?
C00N C01V C02F C01P 179.8(9) . . . . ?
S006 C01V C02F C01P 1.8(12) . . . . ?
C00N C01V C02F S007 0.7(12) . . . . ?
S006 C01V C02F S007 -177.3(6) . . . . ?
C6 S007 C02F C01P -179.0(12) . . . . ?
C6 S007 C02F C01V -0.1(9) . . . . ?
C020 C12 C02H C02U 1.2(19) . . . . ?
C01A C12 C02H C02U 178.4(12) . . . . ?
C00P N00F C02J C025 46.6(14) . . . . ?
C21 N00F C02J C025 -100.8(11) . . . . ?
C03D C025 C02J N00F -177.5(10) . . . . ?
C047 C025 C02J N00F 57.3(14) . . . . ?
C01N N00H C02L C01S 51.5(14) . . . . ?
C00V N00H C02L C01S -98.7(12) . . . . ?
C03N C01S C02L N00H 57.0(13) . . . . ?
C03L C01S C02L N00H -175.7(10) . . . . ?
S7 N8 C02M C017 -176.7(11) . . . . ?
S7 N8 C02M C02D -1.7(14) . . . . ?
C6 C017 C02M N8 5(2) . . . . ?
C012 C017 C02M N8 -178.4(12) . . . . ?
C6 C017 C02M C02D -169.3(13) . . . . ?
C012 C017 C02M C02D 7.1(19) . . . . ?
N9 C02D C02M N8 1.7(18) . . . . ?
C023 C02D C02M N8 177.7(11) . . . . ?
N9 C02D C02M C017 176.7(12) . . . . ?
C023 C02D C02M C017 -7(2) . . . . ?
C03G C02K C02N C01O -175.2(12) . . . . ?
C036 C02K C02N C01O 9(2) . . . . ?
C015 C01O C02N C02K 178.3(11) . . . . ?
S003 C01O C02N C02K 3.4(18) . . . . ?
C02R C4 C02O C03E -58.8(13) . . . . ?
C5 C4 C02O C03E 178.0(11) . . . . ?
C033 C4 C02O C03E 58.9(14) . . . . ?
C02F C01P C02P C037 98.1(14) . . . . ?
C021 C01P C02P C037 -80.3(15) . . . . ?
C02O C4 C02R C03I 59.5(14) . . . . ?
C5 C4 C02R C03I -177.1(11) . . . . ?
C033 C4 C02R C03I -58.3(15) . . . . ?
C03A C029 C02S C021 173.1(13) . . . . ?
C031 C029 C02S C021 -5(2) . . . . ?
C01P C021 C02S C029 179.9(13) . . . . ?
S006 C021 C02S C029 -3(2) . . . . ?
C12 C02H C02U F14 -178.0(12) . . . . ?
C12 C02H C02U C03C -3(2) . . . . ?
C13 C01Z C02V C02W 3(2) . . . . ?
C020 C01Z C02V C02W -173.1(12) . . . . ?
C13 C01Z C02V C030 179.2(11) . . . . ?
C020 C01Z C02V C030 3.2(19) . . . . ?
C01O C015 C02Z C03T -99.5(14) . . . . ?
C018 C015 C02Z C03T 79.7(14) . . . . ?
C02S C029 C031 O00T -4(2) . . . . ?
C03A C029 C031 O00T 177.9(14) . . . . ?
C02S C029 C031 C039 -179.9(12) . . . . ?
C03A C029 C031 C039 2.0(14) . . . . ?
C02R C4 C033 C03H 58.3(15) . . . . ?
C02O C4 C033 C03H -58.8(15) . . . . ?
C5 C4 C033 C03H 179.5(12) . . . . ?
C02E C01B C034 C03O -3(2) . . . . ?
C01M C01B C034 C03O 175.6(14) . . . . ?
C12 C020 C035 C03C 2.3(18) . . . . ?
C01Z C020 C035 C03C 178.2(12) . . . . ?
C02N C02K C036 O00R -8(3) . . . . ?
C03G C02K C036 O00R 176.1(16) . . . . ?
C02N C02K C036 C03S 174.6(11) . . . . ?
C03G C02K C036 C03S -1.7(14) . . . . ?
C01P C02P C037 C03J -174.8(12) . . . . ?
C24 C027 C038 C04B -174.4(12) . . . . ?
O00T C031 C039 C03F -178.2(14) . . . . ?
C029 C031 C039 C03F -2.0(16) . . . . ?
O00T C031 C039 C04O 3(2) . . . . ?
C029 C031 C039 C04O 179.6(15) . . . . ?
C02S C029 C03A C03Q 3(2) . . . . ?
C031 C029 C03A C03Q -179.2(15) . . . . ?
C02S C029 C03A C03F -179.3(12) . . . . ?
C031 C029 C03A C03F -1.2(14) . . . . ?
F14 C02U C03C F15 -4(2) . . . . ?
C02H C02U C03C F15 -179.2(13) . . . . ?
F14 C02U C03C C035 180.0(13) . . . . ?
C02H C02U C03C C035 4(3) . . . . ?
C020 C035 C03C F15 179.5(11) . . . . ?
C020 C035 C03C C02U -4(2) . . . . ?
C047 C025 C03D C03Y -161.5(13) . . . . ?
C02J C025 C03D C03Y 72.7(16) . . . . ?
C4 C02O C03E C040 62.1(16) . . . . ?
C4 C02O C03E C049 -61.8(16) . . . . ?
C04O C039 C03F C04P 0(3) . . . . ?
C031 C039 C03F C04P -178.7(13) . . . . ?
C04O C039 C03F C03A 179.7(14) . . . . ?
C031 C039 C03F C03A 1.3(18) . . . . ?
C03Q C03A C03F C039 178.1(15) . . . . ?
C029 C03A C03F C039 0.0(16) . . . . ?
C03Q C03A C03F C04P -2(3) . . . . ?
C029 C03A C03F C04P -180.0(16) . . . . ?
C03S C03B C03G C042 179.1(14) . . . . ?
C04L C03B C03G C042 -3(3) . . . . ?
C03S C03B C03G C02K 0.8(17) . . . . ?
C04L C03B C03G C02K 179.1(15) . . . . ?
C02N C02K C03G C042 6(2) . . . . ?
C036 C02K C03G C042 -177.6(13) . . . . ?
C02N C02K C03G C03B -175.5(12) . . . . ?
C036 C02K C03G C03B 0.7(15) . . . . ?
C4 C033 C03H C04E -61.6(18) . . . . ?
C4 C033 C03H C049 60.3(17) . . . . ?
C4 C02R C03I C040 -61.2(17) . . . . ?
C4 C02R C03I C04E 59.4(17) . . . . ?
C02P C037 C03J C051 174.7(16) . . . . ?
C03V C23 C03K C03U 53.1(16) . . . . ?
C02A C23 C03K C03U 179.6(13) . . . . ?
C03Z C23 C03K C03U -63.7(16) . . . . ?
C03N C01S C03L C03X -164.8(12) . . . . ?
C02L C01S C03L C03X 68.9(15) . . . . ?
C01B C02E C03M C03W 2(2) . . . . ?
C01W C02E C03M C03W -179.0(14) . . . . ?
C03L C01S C03N C04V 71.3(17) . . . . ?
C02L C01S C03N C04V -164.2(13) . . . . ?
C01B C034 C03O F19 -178.4(15) . . . . ?
C01B C034 C03O C03W 0(3) . . . . ?
C03F C03A C03Q C02Y -178.4(15) . . . . ?
C029 C03A C03Q C02Y -1(3) . . . . ?
C03F C03A C03Q C04J 3(3) . . . . ?
C029 C03A C03Q C04J -179.0(15) . . . . ?
C03G C03B C03S C04N 178.1(16) . . . . ?
C04L C03B C03S C04N 0(3) . . . . ?
C03G C03B C03S C036 -1.9(18) . . . . ?
C04L C03B C03S C036 179.6(13) . . . . ?
O00R C036 C03S C03B -175.7(15) . . . . ?
C02K C036 C03S C03B 2.2(16) . . . . ?
O00R C036 C03S C04N 4(3) . . . . ?
C02K C036 C03S C04N -177.8(15) . . . . ?
C015 C02Z C03T C04D -172.5(16) . . . . ?
C04G C03P C03U C041 54.4(19) . . . . ?
C04G C03P C03U C03K -63.7(18) . . . . ?
C23 C03K C03U C041 -53(2) . . . . ?
C23 C03K C03U C03P 64.9(19) . . . . ?
C02A C23 C03V C048 175.6(15) . . . . ?
C03Z C23 C03V C048 55.8(19) . . . . ?
C03K C23 C03V C048 -59.1(18) . . . . ?
C02E C03M C03W F18 -179.4(14) . . . . ?
C02E C03M C03W C03O -4(3) . . . . ?
F19 C03O C03W F18 -3(3) . . . . ?
C034 C03O C03W F18 178.5(16) . . . . ?
F19 C03O C03W C03M -178.0(15) . . . . ?
C034 C03O C03W C03M 3(3) . . . . ?
C01S C03L C03X C04I 170.7(12) . . . . ?
C025 C03D C03Y C04Q 173.7(17) . . . . ?
C03V C23 C03Z C04G -57.6(18) . . . . ?
C02A C23 C03Z C04G 179.4(14) . . . . ?
C03K C23 C03Z C04G 60.4(17) . . . . ?
C049 C03E C040 C03I 59.2(16) . . . . ?
C02O C03E C040 C03I -63.0(16) . . . . ?
C02R C03I C040 C03E 62.3(16) . . . . ?
C04E C03I C040 C03E -57.8(16) . . . . ?
C03P C03U C041 C048 -54(2) . . . . ?
C03K C03U C041 C048 60(2) . . . . ?
C03B C03G C042 C03R -176.8(16) . . . . ?
C02K C03G C042 C03R 1(3) . . . . ?
C03B C03G C042 C046 -2(2) . . . . ?
C02K C03G C042 C046 175.7(13) . . . . ?
C01Q C028 C044 C04R -176.4(12) . . . . ?
C03D C025 C047 C04S 82.1(16) . . . . ?
C02J C025 C047 C04S -154.7(12) . . . . ?
C03U C041 C048 C04T 57(2) . . . . ?
C03U C041 C048 C03V -64.9(19) . . . . ?
C23 C03V C048 C04T -58(2) . . . . ?
C23 C03V C048 C041 65(2) . . . . ?
C040 C03E C049 C03H -59.8(17) . . . . ?
C02O C03E C049 C03H 62.2(16) . . . . ?
C04E C03H C049 C03E 60.1(16) . . . . ?
C033 C03H C049 C03E -61.7(18) . . . . ?
C027 C038 C04B C04W -173.0(13) . . . . ?
C02Z C03T C04D C7 91(3) . . . . ?
C049 C03H C04E C03I -60.1(16) . . . . ?
C033 C03H C04E C03I 61.5(18) . . . . ?
C040 C03I C04E C03H 59.4(17) . . . . ?
C02R C03I C04E C03H -60.3(17) . . . . ?
C03U C03P C04G C04T -55.1(19) . . . . ?
C03U C03P C04G C03Z 61.2(19) . . . . ?
C23 C03Z C04G C04T 57(2) . . . . ?
C23 C03Z C04G C03P -59(2) . . . . ?
C03L C03X C04I C04M -175.5(15) . . . . ?
C04X C04K C04L C03B 0(4) . . . . ?
F16 C04K C04L C03B -178.5(15) . . . . ?
C03S C03B C04L C04K 1(2) . . . . ?
C03G C03B C04L C04K -177.0(17) . . . . ?
C03X C04I C04M C05E 173.6(17) . . . . ?
C03B C03S C04N C04X -1(3) . . . . ?
C036 C03S C04N C04X 178.9(16) . . . . ?
C03F C039 C04O C054 3(3) . . . . ?
C031 C039 C04O C054 -178.8(16) . . . . ?
C039 C03F C04P C04U -1(3) . . . . ?
C03A C03F C04P C04U 178.8(16) . . . . ?
C03D C03Y C04Q C22 -177(2) . . . . ?
C028 C044 C04R C0AA -179.4(19) . . . . ?
C025 C047 C04S C05D 82(2) . . . . ?
C041 C048 C04T C04G -60(2) . . . . ?
C03V C048 C04T C04G 60(2) . . . . ?
C03P C04G C04T C048 57(2) . . . . ?
C03Z C04G C04T C048 -59(2) . . . . ?
C03F C04P C04U C054 0(3) . . . . ?
C03F C04P C04U F2 -179.9(16) . . . . ?
C01S C03N C04V C059 65(2) . . . . ?
C038 C04B C04W C2 73(2) . . . . ?
C04L C04K C04X F17 -178(2) . . . . ?
F16 C04K C04X F17 1(4) . . . . ?
C04L C04K C04X C04N -1(4) . . . . ?
F16 C04K C04X C04N 176.9(18) . . . . ?
C03S C04N C04X C04K 2(3) . . . . ?
C03S C04N C04X F17 178.6(17) . . . . ?
C051 C27 C050 C055 -166(4) . . . . ?
C037 C03J C051 C27 -168.2(17) . . . . ?
C050 C27 C051 C03J 90(3) . . . . ?
C2 C25 C052 C26 -138(4) . . . . ?
F2 C04U C054 C04O -177.2(18) . . . . ?
C04P C04U C054 C04O 3(4) . . . . ?
F2 C04U C054 F3 1(3) . . . . ?
C04P C04U C054 F3 -179.1(18) . . . . ?
C039 C04O C054 C04U -4(3) . . . . ?
C039 C04O C054 F3 178.0(17) . . . . ?
C27 C050 C055 C3AA -162(4) . . . . ?
C03N C04V C059 C10 89(3) . . . . ?
C14 C053 C05D C04S -136(3) . . . . ?
C047 C04S C05D C053 153(3) . . . . ?
C04I C04M C05E C19 -176(2) . . . . ?
C9 C056 C05G C8 169(6) . . . . ?
C18 C05C C1AA C2AA -147(3) . . . . ?
C056 C05G C8 C3 162(3) . . . . ?
C044 C04R C0AA C05A -165(2) . . . . ?
C18 C05A C0AA C04R 138(3) . . . . ?
C17 C1 C3AA C055 177(4) . . . . ?
C050 C055 C3AA C1 -145(5) . . . . ?
C1AA C05C C18 C05A 142(3) . . . . ?
C0AA C05A C18 C05C -111(4) . . . . ?
C03T C04D C7 C9 148(3) . . . . ?
C04B C04W C2 C25 -170(7) . . . . ?
C052 C25 C2 C04W -159(5) . . . . ?
C04D C7 C9 C056 -142(3) . . . . ?
C05G C056 C9 C7 144(7) . . . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.092



# start Validation Reply Form
_vrf_THETM01_z1                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4969
RESPONSE: Despite multiple attempts, the obtained crystals were very small 
and exhibited weak diffraction. Although we collected data over a sufficient 
angular range, the high-angle diffraction spots were very weak. When the 
2-theta exceeds 93 degrees, the mean I/sigma drops below 1. Therefore, 
we cut off the data above 93\%, which resulted in this level A alert.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_z2_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2m23ys
_database_code_depnum_ccdc_archive 'CCDC 2415115'
loop_
_audit_author_name
_audit_author_address
'Yecheng Shen'
;Zhejiang University
China
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C80 H82 F4 N8 O2 S5'
_chemical_formula_sum            'C80 H82 F4 N8 O2 S5'
_chemical_formula_weight         1423.83
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.663(3)
_cell_length_b                   59.004(6)
_cell_length_c                   14.0873(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.590(6)
_cell_angle_gamma                90
_cell_volume                     18025(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.996
_cell_measurement_theta_max      60.283

_exptl_crystal_description       Bloc
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_F_000             6000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.601
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4677
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84911
_diffrn_reflns_av_unetI/netI     0.1493
_diffrn_reflns_av_R_equivalents  0.1677
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.996
_diffrn_reflns_theta_max         50.000
_diffrn_reflns_theta_full        50.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9244
_reflns_number_gt                5785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9244
_refine_ls_number_parameters     881
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.1460
_refine_ls_wR_factor_ref         0.4150
_refine_ls_wR_factor_gt          0.3743
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
S001 S 0.21910(12) 0.28041(4) 0.3604(2) 0.1106(9) Uani 1 1 d . . . . .
C1 C 0.1139(7) 0.1928(2) 0.3966(10) 0.136(4) Uani 1 1 d . U . . .
S002 S 0.38005(13) 0.25189(4) 0.3515(2) 0.1136(9) Uani 1 1 d . . . . .
F2 F -0.1389(4) 0.25124(16) 0.3921(6) 0.187(3) Uani 1 1 d . U . . .
S003 S 0.59372(14) 0.28260(5) 0.3931(2) 0.1307(10) Uani 1 1 d . . . . .
F3 F -0.1073(4) 0.29408(18) 0.3888(7) 0.188(3) Uani 1 1 d . U . . .
S004 S 0.47542(16) 0.42271(5) 0.3815(2) 0.1331(11) Uani 1 1 d . . . . .
F4 F 0.3272(7) 0.54454(17) 0.3130(9) 0.265(5) Uani 1 1 d . U . . .
S005 S 0.59936(15) 0.36997(5) 0.3990(3) 0.1388(11) Uani 1 1 d . . . . .
F5 F 0.4205(7) 0.57135(14) 0.3471(9) 0.268(5) Uani 1 1 d . U . . .
N006 N 0.3453(4) 0.31566(12) 0.3533(6) 0.107(2) Uani 1 1 d . . . . .
N007 N 0.4325(4) 0.36276(13) 0.3746(6) 0.106(2) Uani 1 1 d . . . . .
N008 N 0.5887(4) 0.31004(16) 0.3949(7) 0.128(3) Uani 1 1 d . . . . .
O009 O 0.1136(4) 0.28617(14) 0.3807(7) 0.146(3) Uani 1 1 d . . . . .
C00A C 0.3879(5) 0.28096(14) 0.3532(7) 0.100(3) Uani 1 1 d . . . . .
C00D C 0.4307(5) 0.29729(15) 0.3602(7) 0.102(3) Uani 1 1 d . . . . .
C00E C 0.2127(5) 0.25109(15) 0.3652(8) 0.107(3) Uani 1 1 d . . . . .
C00F C 0.3359(5) 0.29275(15) 0.3495(8) 0.105(3) Uani 1 1 d . . . . .
C00G C 0.2634(5) 0.23949(15) 0.3591(8) 0.111(3) Uani 1 1 d D . . . .
C00H C 0.4053(4) 0.31910(16) 0.3601(8) 0.104(3) Uani 1 1 d . . . . .
N00I N 0.5226(4) 0.27539(14) 0.3753(7) 0.118(2) Uani 1 1 d . . . . .
N00J N 0.1572(6) 0.18217(17) 0.4117(8) 0.145(3) Uani 1 1 d . U . . .
C00K C 0.3058(4) 0.25526(17) 0.3514(8) 0.108(3) Uani 1 1 d . . . . .
O00L O 0.4218(5) 0.46275(14) 0.3482(8) 0.176(4) Uani 1 1 d . . . . .
C00M C 0.2890(4) 0.27773(15) 0.3513(8) 0.104(3) Uani 1 1 d . . . . .
C00N C 0.4425(5) 0.33937(17) 0.3714(8) 0.109(3) Uani 1 1 d . . . . .
C00O C 0.4930(5) 0.29524(17) 0.3728(7) 0.108(3) Uani 1 1 d . . . . .
C00P C 0.0117(5) 0.2440(2) 0.3841(8) 0.127(3) Uani 1 1 d . . . . .
C00Q C 0.4858(5) 0.37373(18) 0.3833(8) 0.116(3) Uani 1 1 d . . . . .
C00R C 0.5324(6) 0.31439(18) 0.3829(8) 0.118(3) Uani 1 1 d . . . . .
C00S C 0.5044(5) 0.33668(18) 0.3810(8) 0.112(3) Uani 1 1 d . . . . .
C00T C 0.3786(5) 0.37657(16) 0.3618(7) 0.121(3) Uani 1 1 d D . . . .
H00A H 0.351901 0.368036 0.317795 0.145 Uiso 1 1 d R U . . .
H00B H 0.379531 0.390576 0.325015 0.145 Uiso 1 1 d R U . . .
C00U C 0.0882(6) 0.2682(2) 0.3804(9) 0.129(3) Uani 1 1 d . . . . .
C00V C 0.0248(6) 0.2667(3) 0.3847(9) 0.132(4) Uani 1 1 d . . . . .
C00W C 0.1635(6) 0.23848(18) 0.3744(8) 0.124(3) Uani 1 1 d . . . . .
H00W H 0.169705 0.222717 0.377565 0.148 Uiso 1 1 calc R U . . .
C00X C 0.2736(5) 0.21441(14) 0.3627(9) 0.126(3) Uani 1 1 d D . . . .
H00C H 0.260752 0.207783 0.414751 0.151 Uiso 1 1 calc R U . . .
H00D H 0.317715 0.211396 0.384306 0.151 Uiso 1 1 calc R U . . .
C00Y C 0.5313(5) 0.35787(18) 0.3896(8) 0.113(3) Uani 1 1 d . . . . .
C00Z C 0.5057(6) 0.39676(17) 0.3887(8) 0.120(3) Uani 1 1 d . . . . .
C010 C 0.0610(5) 0.2295(2) 0.3841(8) 0.119(3) Uani 1 1 d . U . . .
C10 C 0.2439(11) 0.1378(3) 0.2031(16) 0.262(9) Uani 1 1 d D U . . .
H10A H 0.210504 0.128378 0.155322 0.314 Uiso 1 1 calc R U . . .
H10B H 0.277761 0.137511 0.179827 0.314 Uiso 1 1 calc R U . . .
C011 C 0.5460(7) 0.4345(2) 0.3899(10) 0.145(4) Uani 1 1 d . . . . .
C012 C 0.1093(5) 0.24484(19) 0.3794(8) 0.114(3) Uani 1 1 d . . . . .
C12 C 0.2449(12) 0.4330(4) 0.339(2) 0.320(9) Uani 1 1 d D U . . .
H12A H 0.207695 0.425170 0.291588 0.384 Uiso 1 1 calc R U . . .
H12B H 0.240953 0.435889 0.404275 0.384 Uiso 1 1 calc R U . . .
C013 C 0.5224(7) 0.4772(2) 0.3850(9) 0.139(4) Uani 1 1 d . U . . .
C13 C 0.6539(10) 0.4956(3) 0.4361(14) 0.168(6) Uani 1 1 d . U . . .
C014 C 0.5687(6) 0.3970(2) 0.3984(9) 0.134(4) Uani 1 1 d . . . . .
N14 N 0.6985(8) 0.4839(3) 0.4535(14) 0.235(7) Uani 1 1 d . U . . .
C015 C 0.5906(6) 0.4182(2) 0.3970(11) 0.142(4) Uani 1 1 d . . . . .
C016 C -0.0474(7) 0.2384(3) 0.3862(10) 0.147(4) Uani 1 1 d . U . . .
H016 H -0.060265 0.223278 0.386013 0.177 Uiso 1 1 calc R U . . .
C017 C 0.0629(6) 0.2065(2) 0.3872(8) 0.130(3) Uani 1 1 d . U . . .
C019 C 0.2943(5) 0.33077(16) 0.3405(10) 0.122(3) Uani 1 1 d . . . . .
H01A H 0.275790 0.326067 0.388418 0.146 Uiso 1 1 d R U . . .
H01B H 0.303050 0.346206 0.359478 0.146 Uiso 1 1 d R U . . .
C01A C 0.6036(8) 0.5074(2) 0.4146(10) 0.148(4) Uani 1 1 d . U . . .
C01B C 0.4596(8) 0.4785(2) 0.3614(10) 0.141(4) Uani 1 1 d . U . . .
C01E C 0.5577(6) 0.4590(2) 0.3909(9) 0.143(4) Uani 1 1 d . U . . .
H01E H 0.597683 0.462633 0.396915 0.172 Uiso 1 1 calc R U . . .
C01F C -0.0832(7) 0.2563(4) 0.3885(10) 0.158(5) Uani 1 1 d . . . . .
C01K C -0.0682(8) 0.2780(3) 0.3857(11) 0.157(5) Uani 1 1 d . . . . .
C01L C 0.3858(5) 0.51091(19) 0.3351(8) 0.166(5) Uani 1 1 d G U . . .
H01L H 0.351410 0.501560 0.322298 0.199 Uiso 1 1 calc R U . . .
C01G C 0.4434(6) 0.50132(14) 0.3569(8) 0.181(5) Uani 1 1 d G U . . .
C018 C 0.4943(5) 0.5151(2) 0.3758(8) 0.163(5) Uani 1 1 d G U . . .
C8 C 0.4877(6) 0.5386(2) 0.3729(8) 0.208(7) Uani 1 1 d G U . . .
H8 H 0.522134 0.547932 0.385702 0.249 Uiso 1 1 calc R U . . .
C7 C 0.4302(7) 0.54818(14) 0.3511(9) 0.170(5) Uani 1 1 d G U . . .
C6 C 0.3793(5) 0.5343(2) 0.3322(9) 0.213(7) Uani 1 1 d G U . . .
C01M C -0.0118(6) 0.2847(3) 0.3847(10) 0.145(4) Uani 1 1 d . . . . .
H01M H -0.000217 0.299926 0.384078 0.174 Uiso 1 1 calc R U . . .
C01O C 0.3682(7) 0.3818(3) 0.4581(11) 0.199(5) Uani 1 1 d D U . . .
H01O H 0.351961 0.367215 0.470994 0.239 Uiso 1 1 calc R U . . .
C01P C 0.2708(7) 0.3359(3) 0.1549(12) 0.192(7) Uani 1 1 d . . . . .
H01C H 0.301742 0.324292 0.161432 0.231 Uiso 1 1 calc R U . . .
H01D H 0.292533 0.350456 0.173410 0.231 Uiso 1 1 calc R U . . .
C01Q C 0.5447(8) 0.5022(2) 0.3929(10) 0.154(4) Uani 1 1 d . U . . .
C01R C 0.2379(6) 0.20297(18) 0.2582(10) 0.153(4) Uani 1 1 d D U . . .
H01F H 0.245254 0.210728 0.202640 0.183 Uiso 1 1 calc R U . . .
H01G H 0.193548 0.202944 0.241498 0.183 Uiso 1 1 calc R U . . .
C01S C 0.4103(8) 0.3688(3) 0.7153(12) 0.186(6) Uani 1 1 d D U . . .
H01H H 0.446903 0.359936 0.723187 0.223 Uiso 1 1 calc R U . . .
H01I H 0.374098 0.359139 0.681880 0.223 Uiso 1 1 calc R U . . .
C01T C 0.2455(7) 0.3311(2) 0.2300(12) 0.158(5) Uani 1 1 d . . . . .
H01T H 0.226590 0.315803 0.214597 0.190 Uiso 1 1 calc R U . . .
C01U C 0.4061(8) 0.3876(3) 0.6504(11) 0.201(5) Uani 1 1 d D U . . .
H01J H 0.433884 0.399286 0.693889 0.241 Uiso 1 1 calc R U . . .
H01K H 0.364090 0.393607 0.628174 0.241 Uiso 1 1 calc R U . . .
C01V C 0.4146(8) 0.3759(2) 0.8272(11) 0.189(6) Uani 1 1 d . U . . .
H01N H 0.378755 0.384870 0.820035 0.283 Uiso 1 1 calc R U . . .
H01P H 0.451675 0.384731 0.862471 0.283 Uiso 1 1 calc R U . . .
H01Q H 0.415866 0.362359 0.867109 0.283 Uiso 1 1 calc R U . . .
C01W C 0.1930(7) 0.3486(3) 0.2242(12) 0.178(5) Uani 1 1 d . U . . .
H01R H 0.161581 0.349078 0.153157 0.213 Uiso 1 1 calc R U . . .
H01S H 0.210996 0.363738 0.242050 0.213 Uiso 1 1 calc R U . . .
C01X C 0.6513(6) 0.4230(2) 0.3954(11) 0.162(5) Uani 1 1 d . U . . .
H01U H 0.660586 0.411658 0.352677 0.195 Uiso 1 1 calc R U . . .
H01V H 0.651039 0.437960 0.365326 0.195 Uiso 1 1 calc R U . . .
C01Z C 0.1609(8) 0.3417(3) 0.3017(14) 0.190(6) Uani 1 1 d . U . . .
H01W H 0.145050 0.326208 0.287528 0.228 Uiso 1 1 calc R U . . .
H01X H 0.191153 0.342493 0.373614 0.228 Uiso 1 1 calc R U . . .
C020 C 0.2647(8) 0.1775(3) 0.2734(14) 0.212(7) Uani 1 1 d D U . . .
H02A H 0.303938 0.177278 0.265328 0.255 Uiso 1 1 calc R U . . .
H02B H 0.272350 0.172187 0.343438 0.255 Uiso 1 1 calc R U . . .
N021 N 0.6318(9) 0.5516(3) 0.4151(14) 0.255(8) Uani 1 1 d . U . . .
C022 C 0.6184(9) 0.5329(3) 0.4155(14) 0.197(6) Uani 1 1 d . U . . .
C023 C 0.2284(12) 0.3370(4) 0.047(2) 0.276(8) Uani 1 1 d D U . . .
H02C H 0.250797 0.342116 0.005352 0.331 Uiso 1 1 calc R U . . .
H02D H 0.196346 0.348287 0.039121 0.331 Uiso 1 1 calc R U . . .
C024 C 0.4194(7) 0.3854(3) 0.5536(10) 0.217(5) Uani 1 1 d D U . . .
H02E H 0.440629 0.399195 0.547141 0.260 Uiso 1 1 calc R U . . .
H02F H 0.448179 0.372747 0.564207 0.260 Uiso 1 1 calc R U . . .
C025 C 0.3085(7) 0.3978(3) 0.4258(13) 0.192(6) Uani 1 1 d D U . . .
H02G H 0.271877 0.388426 0.389733 0.231 Uiso 1 1 calc R U . . .
H02H H 0.305766 0.403392 0.489381 0.231 Uiso 1 1 calc R U . . .
C026 C 0.3058(8) 0.4181(3) 0.3576(15) 0.211(7) Uani 1 1 d . U . . .
H02I H 0.304859 0.412812 0.290937 0.253 Uiso 1 1 calc R U . . .
H02J H 0.342753 0.427412 0.390947 0.253 Uiso 1 1 calc R U . . .
C027 C 0.1073(11) 0.3584(4) 0.2853(19) 0.265(10) Uani 1 1 d D U . . .
H02K H 0.071875 0.355709 0.219910 0.318 Uiso 1 1 calc R U . . .
H02L H 0.120380 0.374286 0.288958 0.318 Uiso 1 1 calc R U . . .
C028 C 0.2331(11) 0.2939(4) 0.035(2) 0.296(9) Uani 1 1 d D U . . .
H02M H 0.232687 0.290361 0.101559 0.443 Uiso 1 1 d R U . . .
H02N H 0.274607 0.298011 0.043409 0.443 Uiso 1 1 d R U . . .
H02O H 0.219687 0.280771 -0.010281 0.443 Uiso 1 1 d R U . . .
C029 C 0.1994(11) 0.3153(4) 0.008(2) 0.275(8) Uani 1 1 d D U . . .
H02P H 0.181882 0.316372 -0.068202 0.330 Uiso 1 1 calc R U . . .
H02Q H 0.164458 0.313918 0.027883 0.330 Uiso 1 1 calc R U . . .
C02A C 0.6985(9) 0.4222(3) 0.5018(18) 0.244(8) Uani 1 1 d D U . . .
H02R H 0.698982 0.406926 0.529576 0.293 Uiso 1 1 calc R U . . .
H02S H 0.686723 0.432761 0.544378 0.293 Uiso 1 1 calc R U . . .
C0AA C 0.7696(15) 0.4286(5) 0.514(3) 0.371(11) Uani 1 1 d D U . . .
H0AA H 0.768607 0.440034 0.462662 0.445 Uiso 1 1 calc R U . . .
H0AB H 0.794423 0.434337 0.583259 0.445 Uiso 1 1 calc R U . . .
N1 N -0.0329(6) 0.1826(2) 0.3707(10) 0.187(5) Uani 1 1 d . U . . .
C2 C 0.0113(7) 0.1932(2) 0.3794(10) 0.149(4) Uani 1 1 d . U . . .
C11 C 0.7958(12) 0.4064(5) 0.494(3) 0.373(11) Uani 1 1 d D U . . .
H11A H 0.775895 0.403205 0.419930 0.448 Uiso 1 1 calc R U . . .
H11B H 0.783254 0.394398 0.529890 0.448 Uiso 1 1 calc R U . . .
C1AA C 0.8692(13) 0.4043(6) 0.528(3) 0.396(12) Uani 1 1 d D U . . .
H1AA H 0.867422 0.390436 0.490249 0.595 Uiso 1 1 d R U . . .
H1AB H 0.902694 0.403295 0.596399 0.595 Uiso 1 1 d R U . . .
H1AC H 0.876313 0.417056 0.491069 0.595 Uiso 1 1 d R U . . .
C2AA C 0.2541(12) 0.4554(4) 0.290(2) 0.327(9) Uani 1 1 d D U . . .
H2AA H 0.295396 0.461256 0.331940 0.392 Uiso 1 1 calc R U . . .
H2AB H 0.252112 0.452234 0.220667 0.392 Uiso 1 1 calc R U . . .
C3AA C 0.2067(13) 0.4735(4) 0.283(2) 0.357(11) Uani 1 1 d D U . . .
H3AA H 0.215907 0.479896 0.350646 0.536 Uiso 1 1 d R U . . .
H3AB H 0.167067 0.465886 0.258234 0.536 Uiso 1 1 d R U . . .
H3AC H 0.205427 0.485486 0.234815 0.536 Uiso 1 1 d R U . . .
C5AA C 0.2857(16) 0.1016(4) 0.299(2) 0.392(10) Uani 1 1 d D U . . .
H5AA H 0.251721 0.094559 0.240714 0.471 Uiso 1 1 calc R U . . .
H5AB H 0.321437 0.102058 0.280244 0.471 Uiso 1 1 calc R U . . .
C3 C 0.2206(12) 0.1622(3) 0.1968(19) 0.322(13) Uani 1 1 d D U . . .
H3A H 0.211454 0.168119 0.127194 0.387 Uiso 1 1 calc R U . . .
H3B H 0.181998 0.162135 0.207083 0.387 Uiso 1 1 calc R U . . .
C4 C 0.3015(18) 0.0864(4) 0.393(2) 0.403(10) Uani 1 1 d D U . . .
H4A H 0.266534 0.085681 0.413913 0.484 Uiso 1 1 calc R U . . .
H4B H 0.337138 0.092549 0.451645 0.484 Uiso 1 1 calc R U . . .
C4AA C 0.2661(16) 0.1276(4) 0.3096(19) 0.386(11) Uani 1 1 d D U . . .
H4AA H 0.233200 0.127846 0.335231 0.463 Uiso 1 1 calc R U . . .
H4AB H 0.301516 0.136041 0.358002 0.463 Uiso 1 1 calc R U . . .
C6AA C 0.3166(17) 0.0623(4) 0.365(3) 0.411(11) Uani 1 1 d D U . . .
H6AA H 0.359151 0.061794 0.370052 0.493 Uiso 1 1 calc R U . . .
H6AB H 0.288883 0.058502 0.293725 0.493 Uiso 1 1 calc R U . . .
C7AA C 0.3081(17) 0.0450(5) 0.442(3) 0.428(12) Uani 1 1 d D U . . .
H7AA H 0.303607 0.029506 0.416778 0.642 Uiso 1 1 d R U . . .
H7AB H 0.269547 0.050036 0.443928 0.642 Uiso 1 1 d R U . . .
H7AC H 0.340396 0.045566 0.511568 0.642 Uiso 1 1 d R U . . .
C8AA C 0.094(2) 0.3513(7) 0.383(3) 0.50(3) Uani 1 1 d D U . . .
H8AA H 0.091733 0.365922 0.412385 0.746 Uiso 1 1 d R U . . .
H8AB H 0.125433 0.342102 0.433795 0.746 Uiso 1 1 d R U . . .
H8AC H 0.054323 0.343712 0.361175 0.746 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00M 1.717(9) . ?
S001 C00E 1.741(9) . ?
C1 N00J 1.147(16) . ?
C1 C017 1.413(18) . ?
S002 C00A 1.724(9) . ?
S002 C00K 1.767(10) . ?
F2 C01F 1.373(15) . ?
S003 N008 1.624(10) . ?
S003 N00I 1.656(9) . ?
F3 C01K 1.336(16) . ?
S004 C00Z 1.676(11) . ?
S004 C011 1.770(13) . ?
F4 C6 1.298(14) . ?
S005 C00Y 1.718(10) . ?
S005 C014 1.749(13) . ?
F5 C7 1.384(11) . ?
N006 C00F 1.367(11) . ?
N006 C00H 1.400(11) . ?
N006 C019 1.452(12) . ?
N007 C00Q 1.378(12) . ?
N007 C00N 1.404(11) . ?
N007 C00T 1.463(12) . ?
N008 C00R 1.299(13) . ?
O009 C00U 1.220(13) . ?
C00A C00D 1.373(12) . ?
C00A C00F 1.395(12) . ?
C00D C00O 1.419(13) . ?
C00D C00H 1.420(12) . ?
C00E C00G 1.414(13) . ?
C00E C00W 1.431(14) . ?
C00F C00M 1.429(12) . ?
C00G C00K 1.404(13) . ?
C00G C00X 1.497(11) . ?
C00H C00N 1.455(13) . ?
N00I C00O 1.356(12) . ?
C00K C00M 1.384(12) . ?
O00L C01B 1.253(15) . ?
C00N C00S 1.426(13) . ?
C00O C00R 1.434(14) . ?
C00P C00V 1.379(16) . ?
C00P C010 1.446(15) . ?
C00P C016 1.448(17) . ?
C00Q C00Y 1.403(14) . ?
C00Q C00Z 1.430(14) . ?
C00R C00S 1.467(14) . ?
C00S C00Y 1.385(13) . ?
C00T C01O 1.505(16) . ?
C00T H00A 0.8501 . ?
C00T H00B 0.9803 . ?
C00U C012 1.466(16) . ?
C00U C00V 1.528(17) . ?
C00V C01M 1.369(16) . ?
C00W C012 1.364(14) . ?
C00W H00W 0.9400 . ?
C00X C01R 1.531(12) . ?
C00X H00C 0.9800 . ?
C00X H00D 0.9800 . ?
C00Z C014 1.441(15) . ?
C010 C017 1.355(15) . ?
C010 C012 1.483(14) . ?
C10 C4AA 1.504(17) . ?
C10 C3 1.531(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C011 C015 1.400(18) . ?
C011 C01E 1.470(16) . ?
C12 C2AA 1.540(18) . ?
C12 C026 1.62(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C013 C01E 1.342(17) . ?
C013 C01B 1.388(17) . ?
C013 C01Q 1.555(17) . ?
C13 N14 1.20(2) . ?
C13 C01A 1.31(2) . ?
C014 C015 1.361(15) . ?
C015 C01X 1.473(17) . ?
C016 C01F 1.36(2) . ?
C016 H016 0.9400 . ?
C017 C2 1.420(17) . ?
C019 C01T 1.523(17) . ?
C019 H01A 0.9801 . ?
C019 H01B 0.9486 . ?
C01A C01Q 1.338(18) . ?
C01A C022 1.54(2) . ?
C01B C01G 1.393(14) . ?
C01E H01E 0.9400 . ?
C01F C01K 1.34(2) . ?
C01K C01M 1.397(19) . ?
C01L C01G 1.3900 . ?
C01L C6 1.3900 . ?
C01L H01L 0.9400 . ?
C01G C018 1.3900 . ?
C018 C01Q 1.355(17) . ?
C018 C8 1.3900 . ?
C8 C7 1.3900 . ?
C8 H8 0.9400 . ?
C7 C6 1.3900 . ?
C01M H01M 0.9400 . ?
C01O C024 1.421(14) . ?
C01O C025 1.605(19) . ?
C01O H01O 0.9900 . ?
C01P C01T 1.438(18) . ?
C01P C023 1.45(3) . ?
C01P H01C 0.9800 . ?
C01P H01D 0.9800 . ?
C01R C020 1.613(14) . ?
C01R H01F 0.9800 . ?
C01R H01G 0.9800 . ?
C01S C01U 1.414(18) . ?
C01S C01V 1.594(18) . ?
C01S H01H 0.9800 . ?
C01S H01I 0.9800 . ?
C01T C01W 1.592(17) . ?
C01T H01T 0.9900 . ?
C01U C024 1.524(14) . ?
C01U H01J 0.9800 . ?
C01U H01K 0.9800 . ?
C01V H01N 0.9700 . ?
C01V H01P 0.9700 . ?
C01V H01Q 0.9700 . ?
C01W C01Z 1.61(2) . ?
C01W H01R 0.9800 . ?
C01W H01S 0.9800 . ?
C01X C02A 1.47(2) . ?
C01X H01U 0.9800 . ?
C01X H01V 0.9800 . ?
C01Z C027 1.55(2) . ?
C01Z H01W 0.9800 . ?
C01Z H01X 0.9800 . ?
C020 C3 1.471(16) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
N021 C022 1.152(18) . ?
C023 C029 1.455(17) . ?
C023 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C025 C026 1.52(2) . ?
C025 H02G 0.9800 . ?
C025 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C026 H02J 0.9800 . ?
C027 C8AA 1.582(19) . ?
C027 H02K 0.9800 . ?
C027 H02L 0.9800 . ?
C028 C029 1.461(17) . ?
C028 H02M 0.9701 . ?
C028 H02N 0.9699 . ?
C028 H02O 0.9701 . ?
C029 H02P 0.9800 . ?
C029 H02Q 0.9800 . ?
C02A C0AA 1.67(3) . ?
C02A H02R 0.9800 . ?
C02A H02S 0.9800 . ?
C0AA C11 1.517(18) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
N1 C2 1.180(15) . ?
C11 C1AA 1.612(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C1AA H1AA 0.9699 . ?
C1AA H1AB 0.9701 . ?
C1AA H1AC 0.9703 . ?
C2AA C3AA 1.522(17) . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C3AA H3AA 0.9701 . ?
C3AA H3AB 0.9701 . ?
C3AA H3AC 0.9701 . ?
C5AA C4 1.526(18) . ?
C5AA C4AA 1.624(17) . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C6AA 1.559(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C6AA C7AA 1.565(19) . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C7AA H7AA 0.9698 . ?
C7AA H7AB 0.9703 . ?
C7AA H7AC 0.9699 . ?
C8AA H8AA 0.9701 . ?
C8AA H8AB 0.9700 . ?
C8AA H8AC 0.9702 . ?

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 S001 C00E 90.7(5) . . ?
N00J C1 C017 175.0(16) . . ?
C00A S002 C00K 89.4(5) . . ?
N008 S003 N00I 100.5(4) . . ?
C00Z S004 C011 89.2(6) . . ?
C00Y S005 C014 90.2(5) . . ?
C00F N006 C00H 106.9(7) . . ?
C00F N006 C019 119.2(8) . . ?
C00H N006 C019 133.6(8) . . ?
C00Q N007 C00N 107.8(8) . . ?
C00Q N007 C00T 118.1(8) . . ?
C00N N007 C00T 133.9(8) . . ?
C00R N008 S003 105.9(8) . . ?
C00D C00A C00F 105.5(8) . . ?
C00D C00A S002 140.4(8) . . ?
C00F C00A S002 114.0(7) . . ?
C00A C00D C00O 130.5(9) . . ?
C00A C00D C00H 109.6(9) . . ?
C00O C00D C00H 119.7(9) . . ?
C00G C00E C00W 119.7(9) . . ?
C00G C00E S001 112.9(7) . . ?
C00W C00E S001 127.4(8) . . ?
N006 C00F C00A 111.4(8) . . ?
N006 C00F C00M 136.7(9) . . ?
C00A C00F C00M 111.7(8) . . ?
C00K C00G C00E 109.5(8) . . ?
C00K C00G C00X 123.2(10) . . ?
C00E C00G C00X 127.2(9) . . ?
N006 C00H C00D 106.6(8) . . ?
N006 C00H C00N 132.8(9) . . ?
C00D C00H C00N 120.5(9) . . ?
C00O N00I S003 105.3(7) . . ?
C00M C00K C00G 114.9(9) . . ?
C00M C00K S002 113.1(7) . . ?
C00G C00K S002 131.8(8) . . ?
C00K C00M C00F 111.7(8) . . ?
C00K C00M S001 111.9(7) . . ?
C00F C00M S001 136.3(7) . . ?
N007 C00N C00S 106.6(8) . . ?
N007 C00N C00H 135.2(9) . . ?
C00S C00N C00H 118.2(9) . . ?
N00I C00O C00D 125.2(9) . . ?
N00I C00O C00R 111.8(10) . . ?
C00D C00O C00R 123.1(9) . . ?
C00V C00P C010 113.4(11) . . ?
C00V C00P C016 116.0(12) . . ?
C010 C00P C016 130.5(13) . . ?
N007 C00Q C00Y 110.1(9) . . ?
N007 C00Q C00Z 136.2(11) . . ?
C00Y C00Q C00Z 113.7(10) . . ?
N008 C00R C00O 116.6(10) . . ?
N008 C00R C00S 127.6(11) . . ?
C00O C00R C00S 115.8(10) . . ?
C00Y C00S C00N 109.0(9) . . ?
C00Y C00S C00R 128.3(10) . . ?
C00N C00S C00R 122.7(10) . . ?
N007 C00T C01O 116.9(9) . . ?
N007 C00T H00A 96.7 . . ?
C01O C00T H00A 115.9 . . ?
N007 C00T H00B 109.4 . . ?
C01O C00T H00B 110.4 . . ?
H00A C00T H00B 106.4 . . ?
O009 C00U C012 130.4(11) . . ?
O009 C00U C00V 122.6(12) . . ?
C012 C00U C00V 107.0(11) . . ?
C01M C00V C00P 127.9(12) . . ?
C01M C00V C00U 126.1(12) . . ?
C00P C00V C00U 106.0(12) . . ?
C012 C00W C00E 132.6(10) . . ?
C012 C00W H00W 113.7 . . ?
C00E C00W H00W 113.7 . . ?
C00G C00X C01R 112.6(9) . . ?
C00G C00X H00C 109.1 . . ?
C01R C00X H00C 109.1 . . ?
C00G C00X H00D 109.1 . . ?
C01R C00X H00D 109.1 . . ?
H00C C00X H00D 107.8 . . ?
C00S C00Y C00Q 106.4(9) . . ?
C00S C00Y S005 139.9(9) . . ?
C00Q C00Y S005 113.6(8) . . ?
C00Q C00Z C014 108.6(10) . . ?
C00Q C00Z S004 137.8(10) . . ?
C014 C00Z S004 113.5(8) . . ?
C017 C010 C00P 127.5(11) . . ?
C017 C010 C012 126.6(12) . . ?
C00P C010 C012 105.9(10) . . ?
C4AA C10 C3 114.1(16) . . ?
C4AA C10 H10A 108.7 . . ?
C3 C10 H10A 108.7 . . ?
C4AA C10 H10B 108.7 . . ?
C3 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C015 C011 C01E 122.7(12) . . ?
C015 C011 S004 113.5(8) . . ?
C01E C011 S004 123.8(12) . . ?
C00W C012 C00U 126.1(10) . . ?
C00W C012 C010 126.3(11) . . ?
C00U C012 C010 107.6(10) . . ?
C2AA C12 C026 105(2) . . ?
C2AA C12 H12A 110.7 . . ?
C026 C12 H12A 110.7 . . ?
C2AA C12 H12B 110.7 . . ?
C026 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C01E C013 C01B 129.8(12) . . ?
C01E C013 C01Q 124.7(13) . . ?
C01B C013 C01Q 105.2(13) . . ?
N14 C13 C01A 177(2) . . ?
C015 C014 C00Z 113.0(12) . . ?
C015 C014 S005 132.9(11) . . ?
C00Z C014 S005 113.9(8) . . ?
C014 C015 C011 110.7(11) . . ?
C014 C015 C01X 123.7(14) . . ?
C011 C015 C01X 125.5(12) . . ?
C01F C016 C00P 115.9(13) . . ?
C01F C016 H016 122.0 . . ?
C00P C016 H016 122.0 . . ?
C010 C017 C1 126.2(11) . . ?
C010 C017 C2 122.2(13) . . ?
C1 C017 C2 111.6(12) . . ?
N006 C019 C01T 112.8(9) . . ?
N006 C019 H01A 108.6 . . ?
C01T C019 H01A 110.0 . . ?
N006 C019 H01B 118.5 . . ?
C01T C019 H01B 105.5 . . ?
H01A C019 H01B 100.7 . . ?
C13 C01A C01Q 134.3(15) . . ?
C13 C01A C022 109.6(15) . . ?
C01Q C01A C022 116.1(16) . . ?
O00L C01B C013 128.7(12) . . ?
O00L C01B C01G 122.9(14) . . ?
C013 C01B C01G 108.4(14) . . ?
C013 C01E C011 132.5(13) . . ?
C013 C01E H01E 113.8 . . ?
C011 C01E H01E 113.8 . . ?
C01K C01F C016 124.8(14) . . ?
C01K C01F F2 118.6(17) . . ?
C016 C01F F2 116.6(18) . . ?
F3 C01K C01F 119.0(17) . . ?
F3 C01K C01M 118.5(17) . . ?
C01F C01K C01M 122.4(15) . . ?
C01G C01L C6 120.0 . . ?
C01G C01L H01L 120.0 . . ?
C6 C01L H01L 120.0 . . ?
C01L C01G C018 120.0 . . ?
C01L C01G C01B 129.2(12) . . ?
C018 C01G C01B 110.8(12) . . ?
C01Q C018 C01G 109.7(11) . . ?
C01Q C018 C8 130.3(11) . . ?
C01G C018 C8 120.0 . . ?
C7 C8 C018 120.0 . . ?
C7 C8 H8 120.0 . . ?
C018 C8 H8 120.0 . . ?
F5 C7 C8 122.9(11) . . ?
F5 C7 C6 117.1(11) . . ?
C8 C7 C6 120.0 . . ?
F4 C6 C7 116.4(11) . . ?
F4 C6 C01L 123.6(11) . . ?
C7 C6 C01L 120.0 . . ?
C00V C01M C01K 112.9(14) . . ?
C00V C01M H01M 123.5 . . ?
C01K C01M H01M 123.5 . . ?
C024 C01O C00T 119.9(13) . . ?
C024 C01O C025 120.2(14) . . ?
C00T C01O C025 108.0(12) . . ?
C024 C01O H01O 101.6 . . ?
C00T C01O H01O 101.6 . . ?
C025 C01O H01O 101.6 . . ?
C01T C01P C023 117.6(17) . . ?
C01T C01P H01C 107.9 . . ?
C023 C01P H01C 107.9 . . ?
C01T C01P H01D 107.9 . . ?
C023 C01P H01D 107.9 . . ?
H01C C01P H01D 107.2 . . ?
C01A C01Q C018 132.3(14) . . ?
C01A C01Q C013 121.8(14) . . ?
C018 C01Q C013 105.9(13) . . ?
C00X C01R C020 104.3(10) . . ?
C00X C01R H01F 110.9 . . ?
C020 C01R H01F 110.9 . . ?
C00X C01R H01G 110.9 . . ?
C020 C01R H01G 110.9 . . ?
H01F C01R H01G 108.9 . . ?
C01U C01S C01V 113.2(13) . . ?
C01U C01S H01H 108.9 . . ?
C01V C01S H01H 108.9 . . ?
C01U C01S H01I 108.9 . . ?
C01V C01S H01I 108.9 . . ?
H01H C01S H01I 107.7 . . ?
C01P C01T C019 112.6(13) . . ?
C01P C01T C01W 112.3(13) . . ?
C019 C01T C01W 108.5(11) . . ?
C01P C01T H01T 107.7 . . ?
C019 C01T H01T 107.7 . . ?
C01W C01T H01T 107.7 . . ?
C01S C01U C024 121.6(14) . . ?
C01S C01U H01J 106.9 . . ?
C024 C01U H01J 106.9 . . ?
C01S C01U H01K 106.9 . . ?
C024 C01U H01K 106.9 . . ?
H01J C01U H01K 106.7 . . ?
C01S C01V H01N 109.5 . . ?
C01S C01V H01P 109.5 . . ?
H01N C01V H01P 109.5 . . ?
C01S C01V H01Q 109.5 . . ?
H01N C01V H01Q 109.5 . . ?
H01P C01V H01Q 109.5 . . ?
C01T C01W C01Z 111.9(12) . . ?
C01T C01W H01R 109.2 . . ?
C01Z C01W H01R 109.2 . . ?
C01T C01W H01S 109.2 . . ?
C01Z C01W H01S 109.2 . . ?
H01R C01W H01S 107.9 . . ?
C02A C01X C015 109.1(13) . . ?
C02A C01X H01U 109.9 . . ?
C015 C01X H01U 109.9 . . ?
C02A C01X H01V 109.9 . . ?
C015 C01X H01V 109.9 . . ?
H01U C01X H01V 108.3 . . ?
C027 C01Z C01W 108.7(15) . . ?
C027 C01Z H01W 110.0 . . ?
C01W C01Z H01W 110.0 . . ?
C027 C01Z H01X 110.0 . . ?
C01W C01Z H01X 110.0 . . ?
H01W C01Z H01X 108.3 . . ?
C3 C020 C01R 110.4(13) . . ?
C3 C020 H02A 109.6 . . ?
C01R C020 H02A 109.6 . . ?
C3 C020 H02B 109.6 . . ?
C01R C020 H02B 109.6 . . ?
H02A C020 H02B 108.1 . . ?
N021 C022 C01A 177(2) . . ?
C01P C023 C029 112(2) . . ?
C01P C023 H02C 109.1 . . ?
C029 C023 H02C 109.1 . . ?
C01P C023 H02D 109.1 . . ?
C029 C023 H02D 109.1 . . ?
H02C C023 H02D 107.8 . . ?
C01O C024 C01U 117.1(14) . . ?
C01O C024 H02E 108.0 . . ?
C01U C024 H02E 108.0 . . ?
C01O C024 H02F 108.0 . . ?
C01U C024 H02F 108.0 . . ?
H02E C024 H02F 107.3 . . ?
C026 C025 C01O 116.7(15) . . ?
C026 C025 H02G 108.1 . . ?
C01O C025 H02G 108.1 . . ?
C026 C025 H02H 108.1 . . ?
C01O C025 H02H 108.1 . . ?
H02G C025 H02H 107.3 . . ?
C025 C026 C12 109.9(15) . . ?
C025 C026 H02I 109.7 . . ?
C12 C026 H02I 109.7 . . ?
C025 C026 H02J 109.7 . . ?
C12 C026 H02J 109.7 . . ?
H02I C026 H02J 108.2 . . ?
C01Z C027 C8AA 98(2) . . ?
C01Z C027 H02K 112.2 . . ?
C8AA C027 H02K 112.2 . . ?
C01Z C027 H02L 112.2 . . ?
C8AA C027 H02L 112.2 . . ?
H02K C027 H02L 109.8 . . ?
C029 C028 H02M 102.9 . . ?
C029 C028 H02N 103.7 . . ?
H02M C028 H02N 109.5 . . ?
C029 C028 H02O 121.2 . . ?
H02M C028 H02O 109.5 . . ?
H02N C028 H02O 109.5 . . ?
C023 C029 C028 122(2) . . ?
C023 C029 H02P 106.7 . . ?
C028 C029 H02P 106.7 . . ?
C023 C029 H02Q 106.7 . . ?
C028 C029 H02Q 106.7 . . ?
H02P C029 H02Q 106.6 . . ?
C01X C02A C0AA 114.8(19) . . ?
C01X C02A H02R 108.6 . . ?
C0AA C02A H02R 108.6 . . ?
C01X C02A H02S 108.6 . . ?
C0AA C02A H02S 108.6 . . ?
H02R C02A H02S 107.5 . . ?
C11 C0AA C02A 105(2) . . ?
C11 C0AA H0AA 110.8 . . ?
C02A C0AA H0AA 110.8 . . ?
C11 C0AA H0AB 110.8 . . ?
C02A C0AA H0AB 110.8 . . ?
H0AA C0AA H0AB 108.9 . . ?
N1 C2 C017 177.8(17) . . ?
C0AA C11 C1AA 119(3) . . ?
C0AA C11 H11A 107.6 . . ?
C1AA C11 H11A 107.6 . . ?
C0AA C11 H11B 107.6 . . ?
C1AA C11 H11B 107.6 . . ?
H11A C11 H11B 107.0 . . ?
C11 C1AA H1AA 95.5 . . ?
C11 C1AA H1AB 130.9 . . ?
H1AA C1AA H1AB 109.5 . . ?
C11 C1AA H1AC 100.2 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.4 . . ?
C3AA C2AA C12 113.6(17) . . ?
C3AA C2AA H2AA 108.8 . . ?
C12 C2AA H2AA 108.8 . . ?
C3AA C2AA H2AB 108.8 . . ?
C12 C2AA H2AB 108.8 . . ?
H2AA C2AA H2AB 107.7 . . ?
C2AA C3AA H3AA 109.7 . . ?
C2AA C3AA H3AB 106.4 . . ?
H3AA C3AA H3AB 109.5 . . ?
C2AA C3AA H3AC 112.3 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C4 C5AA C4AA 117(2) . . ?
C4 C5AA H5AA 108.1 . . ?
C4AA C5AA H5AA 108.1 . . ?
C4 C5AA H5AB 108.1 . . ?
C4AA C5AA H5AB 108.1 . . ?
H5AA C5AA H5AB 107.3 . . ?
C020 C3 C10 113.6(18) . . ?
C020 C3 H3A 108.9 . . ?
C10 C3 H3A 108.9 . . ?
C020 C3 H3B 108.9 . . ?
C10 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5AA C4 C6AA 108.2(17) . . ?
C5AA C4 H4A 110.1 . . ?
C6AA C4 H4A 110.1 . . ?
C5AA C4 H4B 110.1 . . ?
C6AA C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C10 C4AA C5AA 106.4(16) . . ?
C10 C4AA H4AA 110.5 . . ?
C5AA C4AA H4AA 110.5 . . ?
C10 C4AA H4AB 110.4 . . ?
C5AA C4AA H4AB 110.4 . . ?
H4AA C4AA H4AB 108.6 . . ?
C4 C6AA C7AA 108.1(17) . . ?
C4 C6AA H6AA 110.1 . . ?
C7AA C6AA H6AA 110.1 . . ?
C4 C6AA H6AB 110.1 . . ?
C7AA C6AA H6AB 110.1 . . ?
H6AA C6AA H6AB 108.4 . . ?
C6AA C7AA H7AA 112.5 . . ?
C6AA C7AA H7AB 101.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
C6AA C7AA H7AC 114.1 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C027 C8AA H8AA 101.6 . . ?
C027 C8AA H8AB 115.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
C027 C8AA H8AC 110.9 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 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
N00I S003 N008 C00R 0.6(8) . . . . ?
C00K S002 C00A C00D 175.1(12) . . . . ?
C00K S002 C00A C00F -2.5(8) . . . . ?
C00F C00A C00D C00O 175.5(10) . . . . ?
S002 C00A C00D C00O -2.1(19) . . . . ?
C00F C00A C00D C00H -0.4(11) . . . . ?
S002 C00A C00D C00H -178.0(9) . . . . ?
C00M S001 C00E C00G -0.4(8) . . . . ?
C00M S001 C00E C00W 179.5(10) . . . . ?
C00H N006 C00F C00A -0.2(11) . . . . ?
C019 N006 C00F C00A 174.2(9) . . . . ?
C00H N006 C00F C00M 173.3(11) . . . . ?
C019 N006 C00F C00M -12.2(17) . . . . ?
C00D C00A C00F N006 0.3(11) . . . . ?
S002 C00A C00F N006 178.7(7) . . . . ?
C00D C00A C00F C00M -174.9(8) . . . . ?
S002 C00A C00F C00M 3.5(11) . . . . ?
C00W C00E C00G C00K -179.5(9) . . . . ?
S001 C00E C00G C00K 0.4(11) . . . . ?
C00W C00E C00G C00X -1.0(16) . . . . ?
S001 C00E C00G C00X 178.9(8) . . . . ?
C00F N006 C00H C00D 0.0(10) . . . . ?
C019 N006 C00H C00D -173.3(10) . . . . ?
C00F N006 C00H C00N -176.6(10) . . . . ?
C019 N006 C00H C00N 10.2(18) . . . . ?
C00A C00D C00H N006 0.2(11) . . . . ?
C00O C00D C00H N006 -176.2(8) . . . . ?
C00A C00D C00H C00N 177.3(9) . . . . ?
C00O C00D C00H C00N 0.9(14) . . . . ?
N008 S003 N00I C00O -1.4(7) . . . . ?
C00E C00G C00K C00M -0.1(13) . . . . ?
C00X C00G C00K C00M -178.7(9) . . . . ?
C00E C00G C00K S002 174.4(8) . . . . ?
C00X C00G C00K S002 -4.2(16) . . . . ?
C00A S002 C00K C00M 0.8(8) . . . . ?
C00A S002 C00K C00G -173.8(10) . . . . ?
C00G C00K C00M C00F 176.5(9) . . . . ?
S002 C00K C00M C00F 1.0(11) . . . . ?
C00G C00K C00M S001 -0.2(12) . . . . ?
S002 C00K C00M S001 -175.8(5) . . . . ?
N006 C00F C00M C00K -176.3(11) . . . . ?
C00A C00F C00M C00K -2.8(12) . . . . ?
N006 C00F C00M S001 -1(2) . . . . ?
C00A C00F C00M S001 172.8(9) . . . . ?
C00E S001 C00M C00K 0.4(8) . . . . ?
C00E S001 C00M C00F -175.2(11) . . . . ?
C00Q N007 C00N C00S 1.3(11) . . . . ?
C00T N007 C00N C00S 175.0(9) . . . . ?
C00Q N007 C00N C00H -177.9(11) . . . . ?
C00T N007 C00N C00H -4.2(19) . . . . ?
N006 C00H C00N N007 -3.9(19) . . . . ?
C00D C00H C00N N007 -180.0(10) . . . . ?
N006 C00H C00N C00S 177.0(10) . . . . ?
C00D C00H C00N C00S 0.8(14) . . . . ?
S003 N00I C00O C00D -179.2(8) . . . . ?
S003 N00I C00O C00R 1.7(10) . . . . ?
C00A C00D C00O N00I 3.7(17) . . . . ?
C00H C00D C00O N00I 179.2(9) . . . . ?
C00A C00D C00O C00R -177.3(10) . . . . ?
C00H C00D C00O C00R -1.8(14) . . . . ?
C00N N007 C00Q C00Y -2.1(11) . . . . ?
C00T N007 C00Q C00Y -176.9(8) . . . . ?
C00N N007 C00Q C00Z 178.9(11) . . . . ?
C00T N007 C00Q C00Z 4.1(17) . . . . ?
S003 N008 C00R C00O 0.3(11) . . . . ?
S003 N008 C00R C00S 178.8(9) . . . . ?
N00I C00O C00R N008 -1.4(13) . . . . ?
C00D C00O C00R N008 179.4(9) . . . . ?
N00I C00O C00R C00S 180.0(8) . . . . ?
C00D C00O C00R C00S 0.8(14) . . . . ?
N007 C00N C00S C00Y -0.1(11) . . . . ?
C00H C00N C00S C00Y 179.3(9) . . . . ?
N007 C00N C00S C00R 178.8(9) . . . . ?
C00H C00N C00S C00R -1.8(15) . . . . ?
N008 C00R C00S C00Y 1.3(18) . . . . ?
C00O C00R C00S C00Y 179.7(10) . . . . ?
N008 C00R C00S C00N -177.4(10) . . . . ?
C00O C00R C00S C00N 1.0(14) . . . . ?
C00Q N007 C00T C01O -96.1(13) . . . . ?
C00N N007 C00T C01O 90.7(14) . . . . ?
C010 C00P C00V C01M 179.9(12) . . . . ?
C016 C00P C00V C01M -1.6(19) . . . . ?
C010 C00P C00V C00U 2.4(13) . . . . ?
C016 C00P C00V C00U -179.1(10) . . . . ?
O009 C00U C00V C01M 3(2) . . . . ?
C012 C00U C00V C01M -178.6(12) . . . . ?
O009 C00U C00V C00P -179.4(11) . . . . ?
C012 C00U C00V C00P -1.0(12) . . . . ?
C00G C00E C00W C012 -178.4(11) . . . . ?
S001 C00E C00W C012 1.7(18) . . . . ?
C00K C00G C00X C01R -100.7(13) . . . . ?
C00E C00G C00X C01R 81.0(14) . . . . ?
C00N C00S C00Y C00Q -1.1(12) . . . . ?
C00R C00S C00Y C00Q -180.0(10) . . . . ?
C00N C00S C00Y S005 -177.1(10) . . . . ?
C00R C00S C00Y S005 4(2) . . . . ?
N007 C00Q C00Y C00S 2.0(12) . . . . ?
C00Z C00Q C00Y C00S -178.8(9) . . . . ?
N007 C00Q C00Y S005 179.2(7) . . . . ?
C00Z C00Q C00Y S005 -1.6(12) . . . . ?
C014 S005 C00Y C00S 177.4(13) . . . . ?
C014 S005 C00Y C00Q 1.6(9) . . . . ?
N007 C00Q C00Z C014 179.5(11) . . . . ?
C00Y C00Q C00Z C014 0.6(13) . . . . ?
N007 C00Q C00Z S004 -4(2) . . . . ?
C00Y C00Q C00Z S004 177.0(9) . . . . ?
C011 S004 C00Z C00Q -175.7(12) . . . . ?
C011 S004 C00Z C014 0.5(9) . . . . ?
C00V C00P C010 C017 177.5(11) . . . . ?
C016 C00P C010 C017 -1(2) . . . . ?
C00V C00P C010 C012 -2.8(13) . . . . ?
C016 C00P C010 C012 179.0(11) . . . . ?
C00Z S004 C011 C015 0.6(11) . . . . ?
C00Z S004 C011 C01E -178.6(11) . . . . ?
C00E C00W C012 C00U -3(2) . . . . ?
C00E C00W C012 C010 177.0(11) . . . . ?
O009 C00U C012 C00W -3(2) . . . . ?
C00V C00U C012 C00W 179.0(10) . . . . ?
O009 C00U C012 C010 177.6(12) . . . . ?
C00V C00U C012 C010 -0.7(12) . . . . ?
C017 C010 C012 C00W 2.0(18) . . . . ?
C00P C010 C012 C00W -177.7(10) . . . . ?
C017 C010 C012 C00U -178.3(10) . . . . ?
C00P C010 C012 C00U 2.0(12) . . . . ?
C00Q C00Z C014 C015 175.8(10) . . . . ?
S004 C00Z C014 C015 -1.6(13) . . . . ?
C00Q C00Z C014 S005 0.6(12) . . . . ?
S004 C00Z C014 S005 -176.8(6) . . . . ?
C00Y S005 C014 C015 -175.2(13) . . . . ?
C00Y S005 C014 C00Z -1.2(9) . . . . ?
C00Z C014 C015 C011 2.0(16) . . . . ?
S005 C014 C015 C011 176.0(10) . . . . ?
C00Z C014 C015 C01X -173.8(12) . . . . ?
S005 C014 C015 C01X 0(2) . . . . ?
C01E C011 C015 C014 177.6(11) . . . . ?
S004 C011 C015 C014 -1.6(15) . . . . ?
C01E C011 C015 C01X -7(2) . . . . ?
S004 C011 C015 C01X 174.1(11) . . . . ?
C00V C00P C016 C01F 0.0(16) . . . . ?
C010 C00P C016 C01F 178.2(12) . . . . ?
C00P C010 C017 C1 -173.9(11) . . . . ?
C012 C010 C017 C1 6.5(19) . . . . ?
C00P C010 C017 C2 7.2(18) . . . . ?
C012 C010 C017 C2 -172.4(11) . . . . ?
C00F N006 C019 C01T -71.0(13) . . . . ?
C00H N006 C019 C01T 101.7(13) . . . . ?
C01E C013 C01B O00L 7(2) . . . . ?
C01Q C013 C01B O00L -179.3(13) . . . . ?
C01E C013 C01B C01G -175.4(13) . . . . ?
C01Q C013 C01B C01G -1.2(13) . . . . ?
C01B C013 C01E C011 -10(2) . . . . ?
C01Q C013 C01E C011 176.8(12) . . . . ?
C015 C011 C01E C013 179.8(14) . . . . ?
S004 C011 C01E C013 -1(2) . . . . ?
C00P C016 C01F C01K 2(2) . . . . ?
C00P C016 C01F F2 -179.1(10) . . . . ?
C016 C01F C01K F3 -179.8(12) . . . . ?
F2 C01F C01K F3 1(2) . . . . ?
C016 C01F C01K C01M -3(2) . . . . ?
F2 C01F C01K C01M 178.3(12) . . . . ?
C6 C01L C01G C018 0.0 . . . . ?
C6 C01L C01G C01B -178.5(11) . . . . ?
O00L C01B C01G C01L -2.3(18) . . . . ?
C013 C01B C01G C01L 179.4(8) . . . . ?
O00L C01B C01G C018 179.1(11) . . . . ?
C013 C01B C01G C018 0.8(12) . . . . ?
C01L C01G C018 C01Q -178.7(10) . . . . ?
C01B C01G C018 C01Q 0.0(10) . . . . ?
C01L C01G C018 C8 0.0 . . . . ?
C01B C01G C018 C8 178.7(9) . . . . ?
C01Q C018 C8 C7 178.4(13) . . . . ?
C01G C018 C8 C7 0.0 . . . . ?
C018 C8 C7 F5 180.0(10) . . . . ?
C018 C8 C7 C6 0.0 . . . . ?
F5 C7 C6 F4 -0.3(11) . . . . ?
C8 C7 C6 F4 179.6(11) . . . . ?
F5 C7 C6 C01L -180.0(10) . . . . ?
C8 C7 C6 C01L 0.0 . . . . ?
C01G C01L C6 F4 -179.6(12) . . . . ?
C01G C01L C6 C7 0.0 . . . . ?
C00P C00V C01M C01K 1(2) . . . . ?
C00U C00V C01M C01K 178.0(11) . . . . ?
F3 C01K C01M C00V 178.1(12) . . . . ?
C01F C01K C01M C00V 1(2) . . . . ?
N007 C00T C01O C024 35(2) . . . . ?
N007 C00T C01O C025 177.9(11) . . . . ?
C13 C01A C01Q C018 176.4(17) . . . . ?
C022 C01A C01Q C018 -4(2) . . . . ?
C13 C01A C01Q C013 -2(3) . . . . ?
C022 C01A C01Q C013 177.5(12) . . . . ?
C01G C018 C01Q C01A -179.6(14) . . . . ?
C8 C018 C01Q C01A 2(2) . . . . ?
C01G C018 C01Q C013 -0.8(11) . . . . ?
C8 C018 C01Q C013 -179.3(8) . . . . ?
C01E C013 C01Q C01A -5(2) . . . . ?
C01B C013 C01Q C01A -179.8(13) . . . . ?
C01E C013 C01Q C018 175.8(12) . . . . ?
C01B C013 C01Q C018 1.2(14) . . . . ?
C00G C00X C01R C020 169.9(11) . . . . ?
C023 C01P C01T C019 -178.9(16) . . . . ?
C023 C01P C01T C01W -56(2) . . . . ?
N006 C019 C01T C01P -53.5(15) . . . . ?
N006 C019 C01T C01W -178.5(10) . . . . ?
C01V C01S C01U C024 162.7(15) . . . . ?
C01P C01T C01W C01Z 175.1(14) . . . . ?
C019 C01T C01W C01Z -59.8(16) . . . . ?
C014 C015 C01X C02A -83.7(18) . . . . ?
C011 C015 C01X C02A 101.1(18) . . . . ?
C01T C01W C01Z C027 -175.7(15) . . . . ?
C00X C01R C020 C3 158.7(18) . . . . ?
C01T C01P C023 C029 -65(3) . . . . ?
C00T C01O C024 C01U -172.3(14) . . . . ?
C025 C01O C024 C01U 49(2) . . . . ?
C01S C01U C024 C01O 95(2) . . . . ?
C024 C01O C025 C026 95(2) . . . . ?
C00T C01O C025 C026 -48(2) . . . . ?
C01O C025 C026 C12 -176.6(16) . . . . ?
C2AA C12 C026 C025 168(2) . . . . ?
C01W C01Z C027 C8AA -169(2) . . . . ?
C01P C023 C029 C028 -40(4) . . . . ?
C015 C01X C02A C0AA -176.9(15) . . . . ?
C01X C02A C0AA C11 -86(3) . . . . ?
C02A C0AA C11 C1AA -164(3) . . . . ?
C026 C12 C2AA C3AA -170(2) . . . . ?
C01R C020 C3 C10 177.5(16) . . . . ?
C4AA C10 C3 C020 52(4) . . . . ?
C4AA C5AA C4 C6AA 178(3) . . . . ?
C3 C10 C4AA C5AA 178(2) . . . . ?
C4 C5AA C4AA C10 -172(3) . . . . ?
C5AA C4 C6AA C7AA -159(3) . . . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.073




# start Validation Reply Form
_vrf_THETM01_z2_sq               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4969
RESPONSE: Despite multiple attempts, the obtained crystals were very small 
and exhibited weak diffraction. Although we collected data over a sufficient 
angular range, the high-angle diffraction spots were very weak. When the 
2-theta exceeds 100 degrees, the mean I/sigma drops below 1. Therefore, 
we cut off the data above 100\%, which resulted in this level A alert.
;
# end Validation Reply Form
