# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cu_20240307ysn_f_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2353971'
loop_
_audit_author_name
_audit_author_address
'Shounuan Ye'
;Zhejiang University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-06-07 downloaded from the CCDC.
;
_audit_creation_date             2024-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H74 F6 N4 O6 S6'
_chemical_formula_sum            'C84 H74 F6 N4 O6 S6'
_chemical_formula_weight         1541.83
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.4033(9)
_cell_length_b                   7.8689(3)
_cell_length_c                   25.4607(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.450(2)
_cell_angle_gamma                90
_cell_volume                     4086.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      68.469
_cell_measurement_theta_min      4.048
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1387 before and 0.0736 after correction. The Ratio of minimum to maximum transmission is 0.5423. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34671
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6323
_reflns_number_total             7187
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7187
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1521P)²+6.1309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4B-C3B
 1.54 with sigma of 0.02
 C5B-C4B = C6B-C5B
 1.54 with sigma of 0.02
 C4B-C3B = C5B-C4B = C6B-C5B
 1.54 with sigma of 0.02
 C3B-C2B = C2B-C1B
 1.54 with sigma of 0.02
 C4B-C2B
 2.5 with sigma of 0.02
 C4-C1A
 1.54 with sigma of 0.02
 C5-C4
 1.54 with sigma of 0.02
 C2-C1 = C5-C1
 1.54 with sigma of 0.02
 C2-C0AA
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq,
Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C017) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H01L(0.5) H01M(0.5) H01N(0.5) H01O(0.5) C1A(0.5) H1AA(0.5)
 H1AB(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5)
 C5B(0.5) H5BA(0.5) H5BB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5) C3B(0.5) H3BA(0.5)
 H3BB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5)
5.a Riding coordinates:
 C01B(H01L,H01M), C01B(H01N,H01O)
5.b Ternary CH refined with riding coordinates:
 C00P(H00P), C011(H011)
5.c Secondary CH2 refined with riding coordinates:
 C017(H01G,H01H), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C5B(H5BA,H5BB), C4B(H4BA,
 H4BB), C3B(H3BA,H3BB), C2B(H2BA,H2BB), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B)
5.d Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00K(H00K), C00S(H00S), C00T(H00T), C013(H013)
5.e Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C012(H01A,H01B,H01C), C016(H01D,H01E,H01F), C018(H01I,
 H01J,H01K), C6B(H6BA,H6BB,H6BC), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 1.08611(4) 0.56789(11) 0.46438(3) 0.0344(3) Uani 1 1 d . . . . .
F1 F 0.27918(15) -0.0431(4) 0.49386(18) 0.0934(12) Uani 1 1 d . . . . .
S002 S 0.63812(5) 0.34402(12) 0.45914(4) 0.0429(3) Uani 1 1 d . . . . .
F2 F 0.20672(13) 0.1954(4) 0.44888(14) 0.0747(9) Uani 1 1 d . . . . .
S003 S 0.78959(5) 0.67528(13) 0.42304(4) 0.0458(3) Uani 1 1 d . . . . .
N3 N 0.2701(3) 0.7540(8) 0.3828(3) 0.114(2) Uani 1 1 d . . . . .
N4 N 0.4623(2) 0.9165(7) 0.3668(2) 0.0863(15) Uani 1 1 d . . . . .
F005 F 0.96287(17) 0.6839(4) 0.22954(9) 0.0734(9) Uani 1 1 d . . . . .
O5 O 0.51938(17) 0.2061(5) 0.47078(18) 0.0750(10) Uani 1 1 d . . . . .
O6 O 0.89080(15) 0.3393(3) 0.36965(10) 0.0466(7) Uani 1 1 d . . . . .
C00A C 0.94593(17) 0.5519(4) 0.44391(13) 0.0311(7) Uani 1 1 d . . . . .
C8 C 0.91889(19) 0.4797(5) 0.35000(14) 0.0392(8) Uani 1 1 d . . . . .
O7 O 0.99854(14) 0.8493(3) 0.40789(9) 0.0394(6) Uani 1 1 d . . . . .
C00B C 1.00413(17) 0.5328(4) 0.47511(13) 0.0309(7) Uani 1 1 d . . . . .
C00C C 0.94550(17) 0.5952(4) 0.38741(13) 0.0333(7) Uani 1 1 d . . . . .
C00E C 0.82382(18) 0.5058(5) 0.45840(14) 0.0366(8) Uani 1 1 d . . . . .
C00F C 0.97581(18) 0.7434(4) 0.36944(13) 0.0350(7) Uani 1 1 d . . . . .
C00G C 0.89291(17) 0.5048(4) 0.47276(13) 0.0334(7) Uani 1 1 d . . . . .
C00H C 0.77786(18) 0.3881(5) 0.47254(14) 0.0386(8) Uani 1 1 d . . . . .
H00H H 0.787584 0.288244 0.492189 0.046 Uiso 1 1 calc R . . . .
C00I C 0.5346(2) 0.5502(6) 0.41792(16) 0.0487(10) Uani 1 1 d . . . . .
H00I H 0.525901 0.655623 0.400928 0.058 Uiso 1 1 calc R . . . .
C00J C 0.71441(19) 0.4337(5) 0.45432(14) 0.0394(8) Uani 1 1 d . . . . .
C00K C 0.9808(2) 0.7766(5) 0.31563(14) 0.0452(9) Uani 1 1 d . . . . .
H00K H 1.000859 0.877449 0.303245 0.054 Uiso 1 1 calc R . . . .
C00L C 0.4785(2) 0.4594(6) 0.42830(16) 0.0477(9) Uani 1 1 d . . . . .
C00M C 0.4114(2) 0.5164(6) 0.41650(16) 0.0489(10) Uani 1 1 d . . . . .
C00N C 0.7120(2) 0.5883(5) 0.42764(15) 0.0430(9) Uani 1 1 d . . . . .
C00O C 0.9554(2) 0.6568(6) 0.28161(15) 0.0507(10) Uani 1 1 d . . . . .
C00P C 1.0358(2) 0.9995(5) 0.39430(15) 0.0466(9) Uani 1 1 d . . . . .
H00P H 1.012873 1.060683 0.364749 0.056 Uiso 1 1 calc R . . . .
C00Q C 0.60198(19) 0.5202(6) 0.42713(15) 0.0458(9) Uani 1 1 d . . . . .
C00R C 0.6492(2) 0.6420(6) 0.41261(16) 0.0490(10) Uani 1 1 d . . . . .
C00S C 0.9241(2) 0.5114(5) 0.29634(15) 0.0483(10) Uani 1 1 d . . . . .
H00S H 0.906549 0.434532 0.270897 0.058 Uiso 1 1 calc R . . . .
C00T C 0.2990(2) 0.3618(6) 0.43045(19) 0.0560(11) Uani 1 1 d . . . . .
H00T H 0.272212 0.448119 0.415145 0.067 Uiso 1 1 calc R . . . .
C00U C 0.3670(2) 0.3780(6) 0.43318(17) 0.0495(10) Uani 1 1 d . . . . .
C00V C 0.2723(2) 0.2172(6) 0.4506(2) 0.0603(12) Uani 1 1 d . . . . .
C00W C 0.4743(2) 0.2930(6) 0.45370(19) 0.0537(10) Uani 1 1 d . . . . .
C00Y C 0.3904(2) 0.6674(6) 0.39537(19) 0.0576(11) Uani 1 1 d . . . . .
C00Z C 1.0362(3) 1.1084(6) 0.4424(2) 0.0686(14) Uani 1 1 d . . . . .
H00A H 1.061221 1.212372 0.435896 0.103 Uiso 1 1 calc GR . . . .
H00B H 1.056630 1.046138 0.471827 0.103 Uiso 1 1 calc GR . . . .
H00C H 0.991095 1.138229 0.450894 0.103 Uiso 1 1 calc GR . . . .
C010 C 0.4041(2) 0.2473(6) 0.45521(19) 0.0534(11) Uani 1 1 d . . . . .
C011 C 0.8550(2) 0.2239(5) 0.33519(17) 0.0523(10) Uani 1 1 d . . . . .
H011 H 0.882181 0.194753 0.304294 0.063 Uiso 1 1 calc R . . . .
C012 C 1.1035(2) 0.9519(7) 0.3782(2) 0.0640(13) Uani 1 1 d . . . . .
H01A H 1.100697 0.869346 0.349432 0.096 Uiso 1 1 calc GR . . . .
H01B H 1.127454 0.901415 0.408224 0.096 Uiso 1 1 calc GR . . . .
H01C H 1.126658 1.053626 0.366526 0.096 Uiso 1 1 calc GR . . . .
C013 C 0.3772(2) 0.1007(6) 0.4760(2) 0.0654(13) Uani 1 1 d . . . . .
H013 H 0.403661 0.012497 0.490739 0.079 Uiso 1 1 calc R . . . .
C014 C 0.3105(2) 0.0913(6) 0.4741(3) 0.0683(14) Uani 1 1 d . . . . .
C015 C 0.4328(2) 0.8041(7) 0.3800(2) 0.0634(12) Uani 1 1 d . . . . .
C016 C 0.8443(3) 0.0678(6) 0.3679(2) 0.0639(13) Uani 1 1 d . . . . .
H01D H 0.825718 -0.022770 0.345710 0.096 Uiso 1 1 calc GR . . . .
H01E H 0.813840 0.094372 0.395962 0.096 Uiso 1 1 calc GR . . . .
H01F H 0.886206 0.030005 0.383496 0.096 Uiso 1 1 calc GR . . . .
C017 C 0.6353(3) 0.8091(7) 0.3850(2) 0.0675(14) Uani 1 1 d . U . . .
H01G H 0.594346 0.857883 0.398696 0.081 Uiso 1 1 calc R . . . .
H01H H 0.671334 0.889435 0.393575 0.081 Uiso 1 1 calc R . . . .
C018 C 0.7910(3) 0.3048(7) 0.3166(2) 0.0732(15) Uani 1 1 d . . . . .
H01I H 0.800018 0.414519 0.300055 0.110 Uiso 1 1 calc GR . . . .
H01J H 0.762730 0.322205 0.346674 0.110 Uiso 1 1 calc GR . . . .
H01K H 0.768860 0.229864 0.291012 0.110 Uiso 1 1 calc GR . . . .
C01A C 0.3232(3) 0.7119(8) 0.3890(3) 0.0766(15) Uani 1 1 d . . . . .
C01B C 0.6284(4) 0.7930(10) 0.3265(3) 0.096(2) Uani 1 1 d . U . . .
H01L H 0.589588 0.722439 0.317192 0.115 Uiso 0.5 1 d R . P A 1
H01M H 0.667748 0.737569 0.312372 0.115 Uiso 0.5 1 d R . P A 1
H01N H 0.588888 0.722909 0.319042 0.115 Uiso 0.5 1 d R . P B 2
H01O H 0.619228 0.907509 0.312002 0.115 Uiso 0.5 1 d R . P B 2
C1A C 0.6198(8) 0.974(2) 0.3030(6) 0.106(5) Uani 0.5 1 d D U P C 1
H1AA H 0.577105 1.022018 0.313105 0.127 Uiso 0.5 1 calc R . P C 1
H1AB H 0.655033 1.049565 0.316839 0.127 Uiso 0.5 1 calc R . P C 1
C1B C 0.6816(6) 0.733(2) 0.2971(4) 0.080(3) Uani 0.5 1 d D U P C 2
H1BA H 0.692511 0.616451 0.308984 0.096 Uiso 0.5 1 calc R . P C 2
H1BB H 0.720238 0.805615 0.305162 0.096 Uiso 0.5 1 calc R . P C 2
C6B C 0.8721(8) 1.0025(17) 0.1916(5) 0.098(4) Uani 0.5 1 d D U P C 2
H6BA H 0.904287 1.012252 0.163881 0.147 Uiso 0.5 1 calc GR . P C 2
H6BB H 0.894935 0.989612 0.225705 0.147 Uiso 0.5 1 calc GR . P C 2
H6BC H 0.844852 1.105072 0.192014 0.147 Uiso 0.5 1 calc GR . P C 2
C5B C 0.8313(8) 0.857(2) 0.1818(6) 0.127(6) Uani 0.5 1 d D U P C 2
H5BA H 0.854620 0.752481 0.193233 0.152 Uiso 0.5 1 calc R . P C 2
H5BB H 0.821061 0.847358 0.143674 0.152 Uiso 0.5 1 calc R . P C 2
C4B C 0.7716(8) 0.875(2) 0.2102(6) 0.118(5) Uani 0.5 1 d D U P C 2
H4BA H 0.744113 0.965880 0.194317 0.141 Uiso 0.5 1 calc R . P C 2
H4BB H 0.781707 0.905168 0.247224 0.141 Uiso 0.5 1 calc R . P C 2
C3B C 0.7337(8) 0.700(2) 0.2075(5) 0.114(5) Uani 0.5 1 d D U P C 2
H3BA H 0.724880 0.666136 0.170522 0.137 Uiso 0.5 1 calc R . P C 2
H3BB H 0.759689 0.609269 0.225167 0.137 Uiso 0.5 1 calc R . P C 2
C2B C 0.6699(7) 0.730(2) 0.2356(5) 0.105(4) Uani 0.5 1 d D U P C 2
H2BA H 0.638455 0.638280 0.226230 0.126 Uiso 0.5 1 calc R . P C 2
H2BB H 0.650633 0.839241 0.223935 0.126 Uiso 0.5 1 calc R . P C 2
C4 C 0.6230(9) 0.963(2) 0.2438(6) 0.125(6) Uani 0.5 1 d D U P C 1
H4A H 0.667946 0.929007 0.234342 0.150 Uiso 0.5 1 calc R . P C 1
H4B H 0.614545 1.076845 0.228733 0.150 Uiso 0.5 1 calc R . P C 1
C5 C 0.5744(9) 0.837(3) 0.2186(10) 0.179(10) Uani 0.5 1 d D U P C 1
H5A H 0.580732 0.726827 0.236775 0.215 Uiso 0.5 1 calc R . P C 1
H5B H 0.587665 0.819993 0.181798 0.215 Uiso 0.5 1 calc R . P C 1
C1 C 0.5004(7) 0.8741(19) 0.2171(6) 0.097(4) Uani 0.5 1 d D U P C 1
H1A H 0.486130 0.917669 0.251437 0.116 Uiso 0.5 1 calc R . P C 1
H1B H 0.489179 0.958912 0.189581 0.116 Uiso 0.5 1 calc R . P C 1
C2 C 0.4695(9) 0.709(2) 0.2050(6) 0.112(5) Uani 0.5 1 d D U P C 1
H2A H 0.479378 0.620422 0.231577 0.135 Uiso 0.5 1 calc R . P C 1
H2B H 0.478219 0.667299 0.169179 0.135 Uiso 0.5 1 calc R . P C 1
C0AA C 0.4035(12) 0.787(3) 0.2100(11) 0.196(11) Uani 0.5 1 d D U P C 1
H0AA H 0.377026 0.763733 0.178190 0.294 Uiso 0.5 1 calc GR . P C 1
H0AB H 0.408092 0.910097 0.214669 0.294 Uiso 0.5 1 calc GR . P C 1
H0AC H 0.381946 0.738412 0.240531 0.294 Uiso 0.5 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00B 1.724(3) . ?
S001 C00G 1.743(3) 3_766 ?
F1 C014 1.340(6) . ?
S002 C00J 1.716(4) . ?
S002 C00Q 1.760(4) . ?
F2 C00V 1.348(5) . ?
S003 C00E 1.745(4) . ?
S003 C00N 1.731(4) . ?
N3 C01A 1.140(7) . ?
N4 C015 1.125(7) . ?
F005 C00O 1.355(4) . ?
O5 C00W 1.218(6) . ?
O6 C8 1.347(4) . ?
O6 C011 1.447(5) . ?
C00A C00B 1.420(5) . ?
C00A C00C 1.478(4) . ?
C00A C00G 1.374(5) . ?
C8 C00C 1.415(5) . ?
C8 C00S 1.396(5) . ?
O7 C00F 1.358(4) . ?
O7 C00P 1.452(4) . ?
C00B C00B 1.383(6) 3_766 ?
C00C C00F 1.402(5) . ?
C00E C00G 1.447(5) . ?
C00E C00H 1.372(5) . ?
C00F C00K 1.401(5) . ?
C00H C00J 1.410(5) . ?
C00I C00L 1.380(6) . ?
C00I C00Q 1.409(6) . ?
C00J C00N 1.394(5) . ?
C00K C00O 1.373(6) . ?
C00L C00M 1.465(6) . ?
C00L C00W 1.464(6) . ?
C00M C00U 1.485(6) . ?
C00M C00Y 1.369(7) . ?
C00N C00R 1.394(6) . ?
C00O C00S 1.367(6) . ?
C00P C00Z 1.494(6) . ?
C00P C012 1.498(7) . ?
C00Q C00R 1.414(6) . ?
C00R C017 1.514(6) . ?
C00T C00U 1.393(6) . ?
C00T C00V 1.367(7) . ?
C00U C010 1.386(7) . ?
C00V C014 1.387(8) . ?
C00W C010 1.478(6) . ?
C00Y C015 1.441(7) . ?
C00Y C01A 1.420(7) . ?
C010 C013 1.389(7) . ?
C011 C016 1.504(6) . ?
C011 C018 1.519(7) . ?
C013 C014 1.364(7) . ?
C017 C01B 1.498(8) . ?
C01B C1A 1.553(16) . ?
C01B C1B 1.417(14) . ?
C1A C4 1.514(15) . ?
C1B C2B 1.577(13) . ?
C6B C5B 1.434(12) . ?
C5B C4B 1.440(13) . ?
C4B C3B 1.578(12) . ?
C3B C2B 1.519(15) . ?
C4 C5 1.530(17) . ?
C5 C1 1.537(16) . ?
C1 C2 1.472(15) . ?
C2 C0AA 1.487(17) . ?

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
C00B S001 C00G 91.07(16) . 3_766 ?
C00J S002 C00Q 90.76(19) . . ?
C00N S003 C00E 91.01(18) . . ?
C8 O6 C011 120.1(3) . . ?
C00B C00A C00C 123.6(3) . . ?
C00G C00A C00B 109.3(3) . . ?
C00G C00A C00C 126.7(3) . . ?
O6 C8 C00C 115.9(3) . . ?
O6 C8 C00S 123.7(3) . . ?
C00S C8 C00C 120.4(3) . . ?
C00F O7 C00P 119.9(3) . . ?
C00A C00B S001 134.1(3) . . ?
C00B C00B S001 110.3(3) 3_766 . ?
C00B C00B C00A 115.6(4) 3_766 . ?
C8 C00C C00A 120.0(3) . . ?
C00F C00C C00A 121.2(3) . . ?
C00F C00C C8 118.7(3) . . ?
C00G C00E S003 120.6(3) . . ?
C00H C00E S003 112.6(3) . . ?
C00H C00E C00G 126.7(3) . . ?
O7 C00F C00C 114.9(3) . . ?
O7 C00F C00K 123.9(3) . . ?
C00K C00F C00C 121.2(3) . . ?
C00A C00G S001 113.6(3) . 3_766 ?
C00A C00G C00E 129.7(3) . . ?
C00E C00G S001 116.7(2) . 3_766 ?
C00E C00H C00J 111.7(3) . . ?
C00L C00I C00Q 133.7(4) . . ?
C00H C00J S002 134.3(3) . . ?
C00N C00J S002 111.9(3) . . ?
C00N C00J C00H 113.8(3) . . ?
C00O C00K C00F 116.9(4) . . ?
C00I C00L C00M 125.3(4) . . ?
C00I C00L C00W 127.3(4) . . ?
C00W C00L C00M 107.4(4) . . ?
C00L C00M C00U 106.9(4) . . ?
C00Y C00M C00L 128.9(4) . . ?
C00Y C00M C00U 124.2(4) . . ?
C00J C00N S003 110.9(3) . . ?
C00J C00N C00R 114.8(4) . . ?
C00R C00N S003 134.3(3) . . ?
F005 C00O C00K 117.3(4) . . ?
F005 C00O C00S 117.7(4) . . ?
C00S C00O C00K 125.0(4) . . ?
O7 C00P C00Z 105.3(3) . . ?
O7 C00P C012 110.7(3) . . ?
C00Z C00P C012 112.4(4) . . ?
C00I C00Q S002 127.2(3) . . ?
C00I C00Q C00R 120.7(4) . . ?
C00R C00Q S002 112.0(3) . . ?
C00N C00R C00Q 110.5(4) . . ?
C00N C00R C017 123.4(4) . . ?
C00Q C00R C017 126.1(4) . . ?
C00O C00S C8 117.8(4) . . ?
C00V C00T C00U 117.6(5) . . ?
C00T C00U C00M 131.8(4) . . ?
C010 C00U C00M 109.2(4) . . ?
C010 C00U C00T 119.0(4) . . ?
F2 C00V C00T 119.9(5) . . ?
F2 C00V C014 118.0(4) . . ?
C00T C00V C014 122.1(4) . . ?
O5 C00W C00L 127.4(4) . . ?
O5 C00W C010 125.3(4) . . ?
C00L C00W C010 107.3(4) . . ?
C00M C00Y C015 124.8(4) . . ?
C00M C00Y C01A 123.4(5) . . ?
C01A C00Y C015 111.7(5) . . ?
C00U C010 C00W 109.2(4) . . ?
C00U C010 C013 123.6(4) . . ?
C013 C010 C00W 127.2(4) . . ?
O6 C011 C016 104.8(3) . . ?
O6 C011 C018 110.1(4) . . ?
C016 C011 C018 112.2(4) . . ?
C014 C013 C010 115.8(5) . . ?
F1 C014 C00V 117.3(4) . . ?
F1 C014 C013 120.9(5) . . ?
C013 C014 C00V 121.8(5) . . ?
N4 C015 C00Y 175.3(6) . . ?
C01B C017 C00R 113.5(5) . . ?
N3 C01A C00Y 177.0(7) . . ?
C017 C01B C1A 108.2(8) . . ?
C1B C01B C017 120.0(7) . . ?
C4 C1A C01B 108.8(13) . . ?
C01B C1B C2B 115.6(9) . . ?
C6B C5B C4B 109.2(14) . . ?
C5B C4B C3B 108.3(13) . . ?
C2B C3B C4B 105.6(11) . . ?
C3B C2B C1B 111.1(11) . . ?
C1A C4 C5 114.4(16) . . ?
C4 C5 C1 120.9(19) . . ?
C2 C1 C5 104.6(14) . . ?
C1 C2 C0AA 90.2(16) . . ?

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

data_cu_0240308ysn_m_0m_a_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2353973'
loop_
_audit_author_name
_audit_author_address
'Shounuan Ye'
;Zhejiang University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-06-07 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H40 F2 N2 O3 S3)'
_chemical_formula_sum            'C86 H80 F4 N4 O6 S6'
_chemical_formula_weight         1533.90
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.606(3)
_cell_length_b                   16.678(3)
_cell_length_c                   18.394(3)
_cell_angle_alpha                63.176(11)
_cell_angle_beta                 69.390(14)
_cell_angle_gamma                69.980(15)
_cell_volume                     3901.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1604
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      56.25
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3636
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.4838.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1728
_diffrn_reflns_av_unetI/netI     0.3465
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18373
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        54.235
_diffrn_reflns_theta_max         54.235
_diffrn_reflns_theta_min         2.770
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3712
_reflns_number_total             8683
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         8683
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.2701
_refine_ls_R_factor_gt           0.1800
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4130
_refine_ls_wR_factor_ref         0.4989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01W) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00H) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C00F) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C010) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C016)
\\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C01M) \\sim Ueq,
Uanis(C00X) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(N025) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(N01D) \\sim Ueq,
Uanis(C00N) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C027) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C01E) \\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C00U) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(S002) \\sim Ueq, Uanis(S006) \\sim Ueq,
Uanis(C00L) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(C00Y) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C02P) \\sim Ueq,
Uanis(C01K) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C02N) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C00K) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(N00O) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C00T) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C016(H016), C026(H026), C01U(H01U), C024(H024)
3.b Secondary CH2 refined with riding coordinates:
 C01V(H01A,H01B), C01X(H01C,H01D), C01Z(H01E,H01F), C022(H02A,H02B), C028(H02C,
 H02D), C029(H02E,H02F), C02A(H02G,H02H), C01Y(H01H,H01I), C02G(H02Z,HA),
 C02J(H02,HB), C02K(H0AA,HC), C02N(H2AA,HF), C02X(H5AA,HK), C02Z(H6AA,HL)
3.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00T(H00T), C02E(H02L), C02F(H02M), C01M(H01M),
 C012(H012), C01R(H01R), C01C(H01G), C02P(H02W), C01Q(H01Q), C020(H020)
3.d Fitted hexagon refined as free rotating group:
 C02F(C011,C010,C7,C01M,C02H), C00V(C01R,C02Q,C027,C01C,C01S), C01N(C00Y,C01G,
 C02P,C01K,C01Q)
3.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C00Z(H00A,H00B,H00C), C02D(H02I,H02J,H02K), C02I(H02N,H02O,
 H02P), C02V(H02Q,H02R,H02S), C02Y(H02T,H02U,H02V), C6(H6A,H6B,H6C), C021(H02X,
 H02Y,H), C02L(H1AA,HD,HE), C02O(H3AA,HG,HH), C02R(H4AA,HI,HJ), C030(H03A,H03B,
 H03C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.1414(3) -0.0174(3) 0.9901(3) 0.0880(15) Uani 1 1 d . . . . .
O1 O 1.1593(9) 0.6708(7) -0.0345(6) 0.087(3) Uani 1 1 d . . . . .
S003 S 0.3155(4) 0.2791(3) 0.6113(3) 0.0928(15) Uani 1 1 d . . . . .
O3 O -0.0129(9) -0.2678(7) 1.1310(7) 0.090(3) Uani 1 1 d . . . . .
S005 S 0.2784(4) 0.1175(3) 0.8669(3) 0.0938(15) Uani 1 1 d . . . . .
C5 C 1.4177(16) 0.4800(14) 0.1074(14) 0.123(7) Uani 1 1 d . U . . .
H5A H 1.391816 0.475870 0.165513 0.185 Uiso 1 1 calc GR . . . .
H5B H 1.447517 0.532856 0.074664 0.185 Uiso 1 1 calc GR . . . .
H5C H 1.464439 0.423420 0.105973 0.185 Uiso 1 1 calc GR . . . .
F1 F 0.6969(9) 0.6143(8) 0.1733(7) 0.124(4) Uani 1 1 d . . . . .
F2 F 0.5441(10) 0.6083(9) 0.1457(8) 0.135(4) Uani 1 1 d . . . . .
O2 O 1.2347(9) 0.3564(7) 0.0270(7) 0.093(4) Uani 1 1 d . . . . .
O00E O 0.3797(10) 0.4033(9) 0.4537(8) 0.111(4) Uani 1 1 d . . . . .
C00K C 0.5948(12) 0.4154(10) 0.4681(10) 0.075(4) Uani 1 1 d . U . . .
N00O N 0.6802(14) 0.2898(12) 0.6556(13) 0.126(6) Uani 1 1 d . U . . .
N01O N 0.8120(14) 0.4739(12) 0.4271(11) 0.138(7) Uani 1 1 d . . . . .
C00F C 0.0244(10) -0.0301(8) 1.0266(8) 0.062(4) Uani 1 1 d . U . . .
C00H C 0.2732(14) 0.2059(11) 0.7112(12) 0.088(5) Uani 1 1 d . U . . .
C00P C 0.1101(14) 0.0736(10) 0.8973(10) 0.079(4) Uani 1 1 d . U . . .
C00Q C -0.0187(12) -0.0906(10) 1.1042(10) 0.078(4) Uani 1 1 d . U . . .
C00R C 0.6533(15) 0.5210(12) 0.3144(12) 0.097(6) Uani 1 1 d . . . . .
H00R H 0.710310 0.522670 0.321000 0.116 Uiso 1 1 calc R . . . .
C00S C 0.1895(12) 0.1686(10) 0.7515(10) 0.078(4) Uani 1 1 d . U . . .
H00S H 0.144597 0.176561 0.723512 0.093 Uiso 1 1 calc R . . . .
C00T C 0.4855(13) 0.3195(11) 0.5921(11) 0.089(5) Uani 1 1 d . U . . .
H00T H 0.528412 0.309859 0.622783 0.106 Uiso 1 1 calc R . . . .
C00W C 0.5953(15) 0.4703(12) 0.3833(12) 0.097(5) Uani 1 1 d . U . . .
C00Z C -0.0968(13) -0.3920(11) 1.2343(10) 0.092(5) Uani 1 1 d . U . . .
H00A H -0.064146 -0.411291 1.278323 0.138 Uiso 1 1 calc GR . . . .
H00B H -0.117631 -0.444175 1.240216 0.138 Uiso 1 1 calc GR . . . .
H00C H -0.151286 -0.341799 1.239461 0.138 Uiso 1 1 calc GR . . . .
C015 C 0.5118(13) 0.4719(11) 0.3674(11) 0.079(4) Uani 1 1 d . U . . .
C016 C -0.0285(14) -0.3578(11) 1.1465(11) 0.086(5) Uani 1 1 d . U . . .
H016 H 0.032004 -0.404281 1.141950 0.103 Uiso 1 1 calc R . . . .
C017 C 0.3270(13) 0.1811(11) 0.7639(11) 0.087(5) Uani 1 1 d . U . . .
C018 C 0.4595(14) 0.4116(11) 0.4455(11) 0.085(5) Uani 1 1 d . U . . .
C019 C 0.5084(13) 0.3764(10) 0.5090(11) 0.083(5) Uani 1 1 d . U . . .
C01A C 0.6635(13) 0.3979(11) 0.5057(10) 0.084(5) Uani 1 1 d . U . . .
C01F C 0.4084(11) 0.2219(10) 0.7279(11) 0.076(5) Uani 1 1 d . . . . .
C01I C 0.6705(16) 0.3404(15) 0.5872(15) 0.109(6) Uani 1 1 d . U . . .
C01J C 0.4116(13) 0.2724(11) 0.6415(11) 0.086(5) Uani 1 1 d . . . . .
C01V C 0.4217(16) -0.1394(12) 1.0174(12) 0.110(7) Uani 1 1 d . . . . .
H01A H 0.370932 -0.092716 1.035989 0.133 Uiso 1 1 calc R . . . .
H01B H 0.471507 -0.158384 1.047210 0.133 Uiso 1 1 calc R . . . .
C01W C 0.1844(12) 0.1212(10) 0.8338(11) 0.086(5) Uani 1 1 d . U . . .
C01X C 0.4982(15) -0.0125(13) 0.8991(11) 0.105(6) Uani 1 1 d . . . . .
H01C H 0.549741 -0.029183 0.926362 0.126 Uiso 1 1 calc R . . . .
H01D H 0.447709 0.034774 0.917168 0.126 Uiso 1 1 calc R . . . .
C01Z C 0.5350(14) 0.0278(11) 0.8028(11) 0.095(6) Uani 1 1 d . . . . .
H01E H 0.487597 0.031807 0.776316 0.114 Uiso 1 1 calc R . . . .
H01F H 0.592739 -0.015521 0.786722 0.114 Uiso 1 1 calc R . . . .
C022 C 0.5574(15) 0.1245(14) 0.7665(11) 0.102(6) Uani 1 1 d . . . . .
H02A H 0.604316 0.120755 0.793452 0.122 Uiso 1 1 calc R . . . .
H02B H 0.586463 0.140977 0.705812 0.122 Uiso 1 1 calc R . . . .
C023 C 0.6345(18) 0.5673(14) 0.2400(13) 0.110(7) Uani 1 1 d . . . . .
C026 C 0.0966(14) -0.0448(11) 1.2525(12) 0.093(5) Uani 1 1 d . U . . .
H026 H 0.085540 -0.088913 1.312174 0.111 Uiso 1 1 calc R . . . .
C028 C 0.4723(15) 0.2018(12) 0.7786(12) 0.098(6) Uani 1 1 d . . . . .
H02C H 0.438684 0.183253 0.838402 0.117 Uiso 1 1 calc R . . . .
H02D H 0.494014 0.258066 0.762615 0.117 Uiso 1 1 calc R . . . .
C029 C 0.4608(16) -0.0967(12) 0.9268(12) 0.107(6) Uani 1 1 d . . . . .
H02E H 0.411264 -0.079441 0.897197 0.129 Uiso 1 1 calc R . . . .
H02F H 0.512249 -0.143386 0.908735 0.129 Uiso 1 1 calc R . . . .
C02A C 0.3818(17) -0.2250(13) 1.0434(12) 0.115(7) Uani 1 1 d . . . . .
H02G H 0.338994 -0.208523 1.007411 0.138 Uiso 1 1 calc R . . . .
H02H H 0.434470 -0.275113 1.032320 0.138 Uiso 1 1 calc R . . . .
C02B C 0.7457(15) 0.4408(12) 0.4607(12) 0.098(5) Uani 1 1 d . U . . .
C02D C -0.0747(14) -0.3319(11) 1.0776(11) 0.094(5) Uani 1 1 d . U . . .
H02I H -0.131522 -0.283557 1.081777 0.141 Uiso 1 1 calc GR . . . .
H02J H -0.091521 -0.386035 1.082741 0.141 Uiso 1 1 calc GR . . . .
H02K H -0.031315 -0.309117 1.023162 0.141 Uiso 1 1 calc GR . . . .
C02E C 0.4914(14) 0.5151(11) 0.2914(13) 0.098(6) Uani 1 1 d . . . . .
H02L H 0.434898 0.512828 0.284432 0.117 Uiso 1 1 calc R . . . .
C02F C 0.1115(9) -0.2327(7) 1.2769(7) 0.094(5) Uani 1 1 d . U . . .
H02M H 0.137773 -0.222872 1.310736 0.113 Uiso 1 1 calc R . . . .
C011 C 0.0672(8) -0.1580(5) 1.2176(7) 0.087(5) Uani 1 1 d G U . . .
C010 C 0.0288(8) -0.1724(5) 1.1681(7) 0.076(4) Uani 1 1 d G U . . .
C7 C 0.0345(8) -0.2616(6) 1.1777(6) 0.082(5) Uani 1 1 d G U . . .
C01M C 0.0788(9) -0.3363(5) 1.2369(7) 0.096(5) Uani 1 1 d G U . . .
H01M H 0.082714 -0.397256 1.243547 0.116 Uiso 1 1 calc R . . . .
C02H C 0.1172(8) -0.3219(6) 1.2865(7) 0.087(5) Uani 1 1 d G U . . .
C02I C 0.0450(16) 0.0496(12) 1.2497(13) 0.112(6) Uani 1 1 d . U . . .
H02N H 0.062597 0.063674 1.288126 0.169 Uiso 1 1 calc GR . . . .
H02O H -0.022738 0.052793 1.266707 0.169 Uiso 1 1 calc GR . . . .
H02P H 0.061008 0.094392 1.192582 0.169 Uiso 1 1 calc GR . . . .
C02V C 0.1965(17) -0.0524(14) 1.2186(16) 0.132(8) Uani 1 1 d . U . . .
H02Q H 0.208583 -0.013045 1.158912 0.198 Uiso 1 1 calc GR . . . .
H02R H 0.227330 -0.116517 1.225412 0.198 Uiso 1 1 calc GR . . . .
H02S H 0.221361 -0.032710 1.248490 0.198 Uiso 1 1 calc GR . . . .
C02W C 0.5556(19) 0.5641(13) 0.2220(14) 0.112(7) Uani 1 1 d . . . . .
C02Y C 0.330(2) -0.2604(14) 1.1324(14) 0.150(10) Uani 1 1 d . . . . .
H02T H 0.263004 -0.233788 1.136927 0.225 Uiso 1 1 calc GR . . . .
H02U H 0.352548 -0.243009 1.165827 0.225 Uiso 1 1 calc GR . . . .
H02V H 0.341471 -0.327609 1.153334 0.225 Uiso 1 1 calc GR . . . .
S002 S 1.0104(3) 0.4127(3) 0.1215(3) 0.0867(14) Uani 1 1 d . U . . .
S004 S 0.6148(4) 0.2643(3) 0.3384(3) 0.0990(17) Uani 1 1 d . . . . .
O4 O 0.0544(9) -0.0667(6) 1.2061(7) 0.089(3) Uani 1 1 d . . . . .
S006 S 0.8980(4) 0.2717(3) 0.2630(3) 0.1018(17) Uani 1 1 d . U . . .
C6 C 0.1684(16) -0.4035(13) 1.3510(13) 0.115(6) Uani 1 1 d . U . . .
H6A H 0.232600 -0.424962 1.322585 0.173 Uiso 1 1 calc GR . . . .
H6B H 0.134972 -0.453763 1.378423 0.173 Uiso 1 1 calc GR . . . .
H6C H 0.170147 -0.383940 1.393237 0.173 Uiso 1 1 calc GR . . . .
F3 F 0.1939(9) -0.0548(8) 0.7254(6) 0.126(4) Uani 1 1 d . . . . .
F4 F 0.1346(9) 0.0922(8) 0.5991(7) 0.126(4) Uani 1 1 d . . . . .
O00G O 0.4516(10) 0.2116(8) 0.4239(8) 0.110(4) Uani 1 1 d . . . . .
C00N C 0.5355(14) 0.0931(11) 0.5239(10) 0.079(5) Uani 1 1 d . U . . .
N01D N 0.5151(13) -0.2029(10) 0.7767(10) 0.112(5) Uani 1 1 d . U . . .
N025 N 0.7411(17) -0.0707(13) 0.6355(11) 0.136(7) Uani 1 1 d . U . . .
C00L C 1.0354(11) 0.4875(9) 0.0184(9) 0.069(4) Uani 1 1 d . U . . .
C00M C 1.1165(12) 0.5274(9) -0.0328(10) 0.077(4) Uani 1 1 d . U . . .
C00U C 0.7203(13) 0.3001(11) 0.2819(10) 0.079(4) Uani 1 1 d . U . . .
C00X C 0.5623(14) -0.0552(13) 0.6466(11) 0.088(5) Uani 1 1 d . U . . .
C012 C 0.7471(14) 0.3678(11) 0.2044(11) 0.087(5) Uani 1 1 d . U . . .
H012 H 0.706632 0.411793 0.168934 0.105 Uiso 1 1 calc R . . . .
C013 C 0.7650(15) 0.1701(13) 0.4023(12) 0.098(5) Uani 1 1 d . U . . .
C014 C 0.5096(14) 0.0099(12) 0.6008(11) 0.087(5) Uani 1 1 d . U . . .
C01B C 0.7893(13) 0.2437(11) 0.3227(10) 0.085(5) Uani 1 1 d . U . . .
C00V C 0.3810(8) 0.0984(7) 0.5446(6) 0.097(5) Uani 1 1 d . U . . .
C01R C 0.2882(9) 0.1227(7) 0.5395(7) 0.093(5) Uani 1 1 d G U . . .
H01R H 0.267846 0.175409 0.494178 0.112 Uiso 1 1 calc R . . . .
C02Q C 0.2251(7) 0.0697(8) 0.6006(9) 0.118(7) Uani 1 1 d G U . . .
C027 C 0.2548(8) -0.0074(8) 0.6669(7) 0.104(6) Uani 1 1 d G U . . .
C01C C 0.3477(9) -0.0317(6) 0.6721(6) 0.089(5) Uani 1 1 d G U . . .
H01G H 0.367997 -0.084477 0.717360 0.107 Uiso 1 1 calc R . . . .
C01S C 0.4108(7) 0.0212(8) 0.6109(8) 0.097(5) Uani 1 1 d G U . . .
C01E C 0.6640(14) 0.1772(11) 0.4178(11) 0.088(5) Uani 1 1 d . U . . .
C01H C 0.8406(13) 0.3602(10) 0.1879(10) 0.078(4) Uani 1 1 d . U . . .
C01L C 0.9005(13) 0.4184(10) 0.1099(10) 0.079(4) Uani 1 1 d . U . . .
C01N C 1.2144(7) 0.5892(5) 0.0000(7) 0.089(5) Uani 1 1 d . U . . .
C00Y C 1.1999(7) 0.5127(7) -0.0023(7) 0.073(4) Uani 1 1 d G U . . .
C01G C 1.2550(8) 0.4260(5) 0.0316(7) 0.091(5) Uani 1 1 d G U . . .
C02P C 1.3247(8) 0.4157(5) 0.0678(8) 0.091(5) Uani 1 1 d G U . . .
H02W H 1.362332 0.356464 0.090957 0.110 Uiso 1 1 calc R . . . .
C01K C 1.3392(8) 0.4922(7) 0.0701(7) 0.094(5) Uani 1 1 d G U . . .
C01Q C 1.2841(8) 0.5789(6) 0.0362(8) 0.100(5) Uani 1 1 d G U . . .
H01Q H 1.294037 0.631166 0.037701 0.120 Uiso 1 1 calc R . . . .
C01P C 0.6624(19) -0.0668(14) 0.6413(14) 0.108(6) Uani 1 1 d . U . . .
C01T C 0.4606(15) 0.1423(13) 0.4889(12) 0.091(5) Uani 1 1 d . U . . .
C01U C 1.1768(15) 0.7593(11) -0.0491(11) 0.091(6) Uani 1 1 d . . . . .
H01U H 1.178536 0.760798 0.004043 0.109 Uiso 1 1 calc R . . . .
C01Y C 0.8332(15) 0.1009(12) 0.4552(12) 0.103(6) Uani 1 1 d . . . . .
H01H H 0.817199 0.040065 0.478764 0.124 Uiso 1 1 calc R . . . .
H01I H 0.896777 0.096050 0.417716 0.124 Uiso 1 1 calc R . . . .
C020 C 0.6299(13) 0.1096(11) 0.4906(10) 0.086(5) Uani 1 1 d . U . . .
H020 H 0.673812 0.068388 0.523499 0.103 Uiso 1 1 calc R . . . .
C021 C 1.2656(14) 0.7790(11) -0.1163(11) 0.101(6) Uani 1 1 d . . . . .
H02X H 1.318047 0.726513 -0.101824 0.151 Uiso 1 1 calc GR . . . .
H02Y H 1.279132 0.834263 -0.120248 0.151 Uiso 1 1 calc GR . . . .
H H 1.257055 0.789136 -0.170341 0.151 Uiso 1 1 calc GR . . . .
C024 C 1.2811(16) 0.2619(11) 0.0669(11) 0.100(6) Uani 1 1 d . . . . .
H024 H 1.349033 0.260474 0.055320 0.121 Uiso 1 1 calc R . . . .
C02C C 0.5377(17) -0.1404(15) 0.7210(13) 0.111(6) Uani 1 1 d . U . . .
C02G C 0.8723(17) 0.2127(14) 0.4907(14) 0.119(7) Uani 1 1 d . U . . .
H02Z H 0.841008 0.261499 0.446129 0.143 Uiso 1 1 calc R . . . .
HA H 0.854643 0.233596 0.537575 0.143 Uiso 1 1 calc R . . . .
C02J C 1.0084(19) 0.2889(16) 0.4110(16) 0.138(8) Uani 1 1 d . U . . .
H02 H 0.973394 0.327860 0.366533 0.166 Uiso 1 1 calc R . . . .
HB H 0.987578 0.319475 0.451496 0.166 Uiso 1 1 calc R . . . .
C02K C 0.8374(17) 0.1188(16) 0.5232(14) 0.125(8) Uani 1 1 d . . . . .
H0AA H 0.880939 0.066462 0.555119 0.150 Uiso 1 1 calc R . . . .
HC H 0.774428 0.123515 0.561628 0.150 Uiso 1 1 calc R . . . .
C02L C 1.0959(17) 0.8283(14) -0.0822(12) 0.117(8) Uani 1 1 d . . . . .
H1AA H 1.094613 0.823675 -0.133063 0.176 Uiso 1 1 calc GR . . . .
HD H 1.102081 0.890290 -0.095552 0.176 Uiso 1 1 calc GR . . . .
HE H 1.037439 0.816640 -0.039883 0.176 Uiso 1 1 calc GR . . . .
C02N C 0.9787(17) 0.1971(14) 0.4564(14) 0.119(7) Uani 1 1 d . U . . .
H2AA H 1.010287 0.157566 0.503058 0.142 Uiso 1 1 calc R . . . .
HF H 0.997817 0.165119 0.417144 0.142 Uiso 1 1 calc R . . . .
C02O C 1.2467(18) 0.2234(12) 0.1568(12) 0.119(7) Uani 1 1 d . . . . .
H3AA H 1.262836 0.254852 0.182540 0.178 Uiso 1 1 calc GR . . . .
HG H 1.275521 0.157574 0.178293 0.178 Uiso 1 1 calc GR . . . .
HH H 1.178343 0.231845 0.170583 0.178 Uiso 1 1 calc GR . . . .
C02R C 1.2736(17) 0.2059(13) 0.0202(13) 0.117(7) Uani 1 1 d . . . . .
H4AA H 1.207369 0.210428 0.026233 0.176 Uiso 1 1 calc GR . . . .
HI H 1.304568 0.141178 0.044830 0.176 Uiso 1 1 calc GR . . . .
HJ H 1.304239 0.231458 -0.039356 0.176 Uiso 1 1 calc GR . . . .
C02X C 1.1110(19) 0.2889(16) 0.3710(16) 0.139(8) Uani 1 1 d . U . . .
H5AA H 1.135666 0.250217 0.337015 0.167 Uiso 1 1 calc R . . . .
HK H 1.145685 0.260639 0.415754 0.167 Uiso 1 1 calc R . . . .
C02Z C 1.130(2) 0.3860(16) 0.3147(16) 0.144(8) Uani 1 1 d . U . . .
H6AA H 1.094286 0.430424 0.342579 0.173 Uiso 1 1 calc R . . . .
HL H 1.113328 0.408909 0.260333 0.173 Uiso 1 1 calc R . . . .
C030 C 1.241(2) 0.368(2) 0.303(2) 0.196(12) Uani 1 1 d . U . . .
H03A H 1.272231 0.382462 0.243238 0.294 Uiso 1 1 calc GR . . . .
H03B H 1.265138 0.303915 0.335296 0.294 Uiso 1 1 calc GR . . . .
H03C H 1.253214 0.408421 0.322199 0.294 Uiso 1 1 calc GR . . . .


_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 C00F 1.761(14) . ?
S001 C00P 1.789(17) . ?
O1 C01N 1.341(14) . ?
O1 C01U 1.480(16) . ?
S003 C00H 1.726(17) . ?
S003 C01J 1.728(19) . ?
O3 C016 1.487(17) . ?
O3 C7 1.371(13) . ?
S005 C017 1.737(17) . ?
S005 C01W 1.750(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C01K 1.52(2) . ?
F1 C023 1.37(2) . ?
F2 C02W 1.30(2) . ?
O2 C01G 1.347(11) . ?
O2 C024 1.45(2) . ?
O00E C018 1.25(2) . ?
C00K C00W 1.41(2) . ?
C00K C019 1.50(2) . ?
C00K C01A 1.36(2) . ?
N00O C01I 1.18(2) . ?
N01O C02B 1.18(2) . ?
C00F C00F 1.29(3) 2_557 ?
C00F C00Q 1.413(19) . ?
C00H C00S 1.45(2) . ?
C00H C017 1.34(2) . ?
C00P C00Q 1.36(2) 2_557 ?
C00P C01W 1.48(2) . ?
C00Q C010 1.504(18) . ?
C00R H00R 0.9500 . ?
C00R C00W 1.37(2) . ?
C00R C023 1.32(3) . ?
C00S H00S 0.9500 . ?
C00S C01W 1.34(2) . ?
C00T H00T 0.9500 . ?
C00T C019 1.38(2) . ?
C00T C01J 1.42(2) . ?
C00W C015 1.42(3) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C00Z C016 1.56(2) . ?
C015 C018 1.47(2) . ?
C015 C02E 1.35(2) . ?
C016 H016 1.0000 . ?
C016 C02D 1.50(2) . ?
C017 C01F 1.45(2) . ?
C018 C019 1.41(2) . ?
C01A C01I 1.39(3) . ?
C01A C02B 1.48(3) . ?
C01F C01J 1.42(2) . ?
C01F C028 1.45(2) . ?
C01V H01A 0.9900 . ?
C01V H01B 0.9900 . ?
C01V C029 1.47(2) . ?
C01V C02A 1.56(2) . ?
C01X H01C 0.9900 . ?
C01X H01D 0.9900 . ?
C01X C01Z 1.55(2) . ?
C01X C029 1.51(2) . ?
C01Z H01E 0.9900 . ?
C01Z H01F 0.9900 . ?
C01Z C022 1.55(2) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C022 C028 1.53(3) . ?
C023 C02W 1.41(3) . ?
C026 H026 1.0000 . ?
C026 C02I 1.49(3) . ?
C026 C02V 1.44(3) . ?
C026 O4 1.463(19) . ?
C028 H02C 0.9900 . ?
C028 H02D 0.9900 . ?
C029 H02E 0.9900 . ?
C029 H02F 0.9900 . ?
C02A H02G 0.9900 . ?
C02A H02H 0.9900 . ?
C02A C02Y 1.48(3) . ?
C02D H02I 0.9800 . ?
C02D H02J 0.9800 . ?
C02D H02K 0.9800 . ?
C02E H02L 0.9500 . ?
C02E C02W 1.42(3) . ?
C02F H02M 0.9500 . ?
C02F C011 1.3900 . ?
C02F C02H 1.3900 . ?
C011 C010 1.3900 . ?
C011 O4 1.389(11) . ?
C010 C7 1.3900 . ?
C7 C01M 1.3900 . ?
C01M H01M 0.9500 . ?
C01M C02H 1.3900 . ?
C02H C6 1.54(2) . ?
C02I H02N 0.9800 . ?
C02I H02O 0.9800 . ?
C02I H02P 0.9800 . ?
C02V H02Q 0.9800 . ?
C02V H02R 0.9800 . ?
C02V H02S 0.9800 . ?
C02Y H02T 0.9800 . ?
C02Y H02U 0.9800 . ?
C02Y H02V 0.9800 . ?
S002 C00L 1.726(14) . ?
S002 C01L 1.767(18) . ?
S004 C00U 1.750(16) . ?
S004 C01E 1.715(18) . ?
S006 C01B 1.752(17) . ?
S006 C01H 1.737(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F3 C027 1.309(12) . ?
F4 C02Q 1.338(15) . ?
O00G C01T 1.24(2) . ?
C00N C014 1.52(2) . ?
C00N C01T 1.36(2) . ?
C00N C020 1.45(2) . ?
N01D C02C 1.14(2) . ?
N025 C01P 1.18(3) . ?
C00L C00L 1.34(3) 2_765 ?
C00L C00M 1.45(2) . ?
C00M C01L 1.36(2) 2_765 ?
C00M C00Y 1.497(19) . ?
C00U C012 1.39(2) . ?
C00U C01B 1.36(2) . ?
C00X C014 1.27(2) . ?
C00X C01P 1.48(3) . ?
C00X C02C 1.51(3) . ?
C012 H012 0.9500 . ?
C012 C01H 1.35(2) . ?
C013 C01B 1.45(2) . ?
C013 C01E 1.47(3) . ?
C013 C01Y 1.51(3) . ?
C014 C01S 1.44(2) . ?
C00V C01R 1.3900 . ?
C00V C01S 1.3900 . ?
C00V C01T 1.477(19) . ?
C01R H01R 0.9500 . ?
C01R C02Q 1.3900 . ?
C02Q C027 1.3900 . ?
C027 C01C 1.3900 . ?
C01C H01G 0.9500 . ?
C01C C01S 1.3900 . ?
C01E C020 1.38(2) . ?
C01H C01L 1.51(2) . ?
C01N C00Y 1.3900 . ?
C01N C01Q 1.3900 . ?
C00Y C01G 1.3900 . ?
C01G C02P 1.3900 . ?
C02P H02W 0.9500 . ?
C02P C01K 1.3900 . ?
C01K C01Q 1.3900 . ?
C01Q H01Q 0.9500 . ?
C01U H01U 1.0000 . ?
C01U C021 1.52(2) . ?
C01U C02L 1.48(3) . ?
C01Y H01H 0.9900 . ?
C01Y H01I 0.9900 . ?
C01Y C02K 1.44(3) . ?
C020 H020 0.9500 . ?
C021 H02X 0.9800 . ?
C021 H02Y 0.9800 . ?
C021 H 0.9800 . ?
C024 H024 1.0000 . ?
C024 C02O 1.45(2) . ?
C024 C02R 1.58(2) . ?
C02G H02Z 0.9900 . ?
C02G HA 0.9900 . ?
C02G C02K 1.62(3) . ?
C02G C02N 1.53(3) . ?
C02J H02 0.9900 . ?
C02J HB 0.9900 . ?
C02J C02N 1.52(3) . ?
C02J C02X 1.51(3) . ?
C02K H0AA 0.9900 . ?
C02K HC 0.9900 . ?
C02L H1AA 0.9800 . ?
C02L HD 0.9800 . ?
C02L HE 0.9800 . ?
C02N H2AA 0.9900 . ?
C02N HF 0.9900 . ?
C02O H3AA 0.9800 . ?
C02O HG 0.9800 . ?
C02O HH 0.9800 . ?
C02R H4AA 0.9800 . ?
C02R HI 0.9800 . ?
C02R HJ 0.9800 . ?
C02X H5AA 0.9900 . ?
C02X HK 0.9900 . ?
C02X C02Z 1.54(3) . ?
C02Z H6AA 0.9900 . ?
C02Z HL 0.9900 . ?
C02Z C030 1.61(4) . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00F S001 C00P 87.9(8) . . ?
C01N O1 C01U 122.6(13) . . ?
C00H S003 C01J 89.9(9) . . ?
C7 O3 C016 121.0(12) . . ?
C017 S005 C01W 88.8(9) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C01K C5 H5A 109.5 . . ?
C01K C5 H5B 109.5 . . ?
C01K C5 H5C 109.5 . . ?
C01G O2 C024 120.7(12) . . ?
C00W C00K C019 109.2(17) . . ?
C01A C00K C00W 125.1(15) . . ?
C01A C00K C019 125.7(14) . . ?
C00F C00F S001 110.5(13) 2_557 . ?
C00F C00F C00Q 120.5(17) 2_557 . ?
C00Q C00F S001 128.9(11) . . ?
C00S C00H S003 133.8(16) . . ?
C017 C00H S003 113.3(13) . . ?
C017 C00H C00S 112.8(16) . . ?
C00Q C00P S001 114.5(12) 2_557 . ?
C00Q C00P C01W 128.6(15) 2_557 . ?
C01W C00P S001 116.9(14) . . ?
C00F C00Q C010 127.5(14) . . ?
C00P C00Q C00F 106.5(14) 2_557 . ?
C00P C00Q C010 124.6(13) 2_557 . ?
C00W C00R H00R 118.1 . . ?
C023 C00R H00R 118.1 . . ?
C023 C00R C00W 124(2) . . ?
C00H C00S H00S 124.7 . . ?
C01W C00S C00H 110.6(16) . . ?
C01W C00S H00S 124.7 . . ?
C019 C00T H00T 113.2 . . ?
C019 C00T C01J 133.6(18) . . ?
C01J C00T H00T 113.2 . . ?
C00K C00W C015 108.6(17) . . ?
C00R C00W C00K 137(2) . . ?
C00R C00W C015 114.0(17) . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C016 C00Z H00A 109.5 . . ?
C016 C00Z H00B 109.5 . . ?
C016 C00Z H00C 109.5 . . ?
C00W C015 C018 107.5(16) . . ?
C02E C015 C00W 124.3(17) . . ?
C02E C015 C018 127.9(18) . . ?
O3 C016 C00Z 109.0(12) . . ?
O3 C016 H016 111.6 . . ?
O3 C016 C02D 101.6(12) . . ?
C00Z C016 H016 111.6 . . ?
C02D C016 C00Z 110.9(15) . . ?
C02D C016 H016 111.6 . . ?
C00H C017 S005 113.4(13) . . ?
C00H C017 C01F 115.0(15) . . ?
C01F C017 S005 131.0(16) . . ?
O00E C018 C015 123.2(18) . . ?
O00E C018 C019 127.0(17) . . ?
C019 C018 C015 109.3(16) . . ?
C00T C019 C00K 124.5(17) . . ?
C00T C019 C018 130.1(15) . . ?
C018 C019 C00K 105.4(14) . . ?
C00K C01A C01I 128.3(16) . . ?
C00K C01A C02B 121.9(15) . . ?
C01I C01A C02B 109.8(18) . . ?
C017 C01F C028 120.7(15) . . ?
C01J C01F C017 107.1(16) . . ?
C01J C01F C028 132.0(14) . . ?
N00O C01I C01A 177(3) . . ?
C00T C01J S003 127.3(14) . . ?
C01F C01J S003 114.4(12) . . ?
C01F C01J C00T 117.9(17) . . ?
H01A C01V H01B 107.6 . . ?
C029 C01V H01A 108.7 . . ?
C029 C01V H01B 108.7 . . ?
C029 C01V C02A 114.4(17) . . ?
C02A C01V H01A 108.7 . . ?
C02A C01V H01B 108.7 . . ?
C00P C01W S005 118.0(13) . . ?
C00S C01W S005 114.2(12) . . ?
C00S C01W C00P 127.8(17) . . ?
H01C C01X H01D 108.0 . . ?
C01Z C01X H01C 109.4 . . ?
C01Z C01X H01D 109.4 . . ?
C029 C01X H01C 109.4 . . ?
C029 C01X H01D 109.4 . . ?
C029 C01X C01Z 111.3(15) . . ?
C01X C01Z H01E 108.5 . . ?
C01X C01Z H01F 108.5 . . ?
C01X C01Z C022 115.1(14) . . ?
H01E C01Z H01F 107.5 . . ?
C022 C01Z H01E 108.5 . . ?
C022 C01Z H01F 108.5 . . ?
C01Z C022 H02A 108.6 . . ?
C01Z C022 H02B 108.6 . . ?
H02A C022 H02B 107.5 . . ?
C028 C022 C01Z 114.8(15) . . ?
C028 C022 H02A 108.6 . . ?
C028 C022 H02B 108.6 . . ?
F1 C023 C02W 116.2(19) . . ?
C00R C023 F1 121(2) . . ?
C00R C023 C02W 122.6(19) . . ?
C02I C026 H026 108.6 . . ?
C02V C026 H026 108.6 . . ?
C02V C026 C02I 113.0(15) . . ?
C02V C026 O4 111.9(16) . . ?
O4 C026 H026 108.6 . . ?
O4 C026 C02I 106.0(15) . . ?
C01F C028 C022 111.2(15) . . ?
C01F C028 H02C 109.4 . . ?
C01F C028 H02D 109.4 . . ?
C022 C028 H02C 109.4 . . ?
C022 C028 H02D 109.4 . . ?
H02C C028 H02D 108.0 . . ?
C01V C029 C01X 115.9(16) . . ?
C01V C029 H02E 108.3 . . ?
C01V C029 H02F 108.3 . . ?
C01X C029 H02E 108.3 . . ?
C01X C029 H02F 108.3 . . ?
H02E C029 H02F 107.4 . . ?
C01V C02A H02G 108.6 . . ?
C01V C02A H02H 108.6 . . ?
H02G C02A H02H 107.6 . . ?
C02Y C02A C01V 114.6(16) . . ?
C02Y C02A H02G 108.6 . . ?
C02Y C02A H02H 108.6 . . ?
N01O C02B C01A 178(2) . . ?
C016 C02D H02I 109.5 . . ?
C016 C02D H02J 109.5 . . ?
C016 C02D H02K 109.5 . . ?
H02I C02D H02J 109.5 . . ?
H02I C02D H02K 109.5 . . ?
H02J C02D H02K 109.5 . . ?
C015 C02E H02L 120.5 . . ?
C015 C02E C02W 119(2) . . ?
C02W C02E H02L 120.5 . . ?
C011 C02F H02M 120.0 . . ?
C011 C02F C02H 120.0 . . ?
C02H C02F H02M 120.0 . . ?
C010 C011 C02F 120.0 . . ?
O4 C011 C02F 124.1(8) . . ?
O4 C011 C010 115.8(8) . . ?
C011 C010 C00Q 119.1(8) . . ?
C7 C010 C00Q 120.8(8) . . ?
C7 C010 C011 120.0 . . ?
O3 C7 C010 114.9(8) . . ?
O3 C7 C01M 124.8(7) . . ?
C010 C7 C01M 120.0 . . ?
C7 C01M H01M 120.0 . . ?
C02H C01M C7 120.0 . . ?
C02H C01M H01M 120.0 . . ?
C02F C02H C6 119.2(10) . . ?
C01M C02H C02F 120.0 . . ?
C01M C02H C6 120.8(10) . . ?
C026 C02I H02N 109.5 . . ?
C026 C02I H02O 109.5 . . ?
C026 C02I H02P 109.5 . . ?
H02N C02I H02O 109.5 . . ?
H02N C02I H02P 109.5 . . ?
H02O C02I H02P 109.5 . . ?
C026 C02V H02Q 109.5 . . ?
C026 C02V H02R 109.5 . . ?
C026 C02V H02S 109.5 . . ?
H02Q C02V H02R 109.5 . . ?
H02Q C02V H02S 109.5 . . ?
H02R C02V H02S 109.5 . . ?
F2 C02W C023 119.1(19) . . ?
F2 C02W C02E 125(2) . . ?
C023 C02W C02E 116(2) . . ?
C02A C02Y H02T 109.5 . . ?
C02A C02Y H02U 109.5 . . ?
C02A C02Y H02V 109.5 . . ?
H02T C02Y H02U 109.5 . . ?
H02T C02Y H02V 109.5 . . ?
H02U C02Y H02V 109.5 . . ?
C00L S002 C01L 89.1(7) . . ?
C01E S004 C00U 92.7(9) . . ?
C011 O4 C026 119.5(11) . . ?
C01H S006 C01B 88.1(9) . . ?
C02H C6 H6A 109.5 . . ?
C02H C6 H6B 109.5 . . ?
C02H C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01T C00N C014 109.8(16) . . ?
C01T C00N C020 126.9(15) . . ?
C020 C00N C014 123.0(17) . . ?
C00L C00L S002 111.8(14) 2_765 . ?
C00L C00L C00M 116.4(16) 2_765 . ?
C00M C00L S002 131.7(12) . . ?
C00L C00M C00Y 124.7(13) . . ?
C01L C00M C00L 107.1(16) 2_765 . ?
C01L C00M C00Y 128.2(14) 2_765 . ?
C012 C00U S004 133.4(15) . . ?
C01B C00U S004 109.8(11) . . ?
C01B C00U C012 116.6(16) . . ?
C014 C00X C01P 129.1(17) . . ?
C014 C00X C02C 128.4(19) . . ?
C01P C00X C02C 102.5(17) . . ?
C00U C012 H012 125.8 . . ?
C01H C012 C00U 108.4(17) . . ?
C01H C012 H012 125.8 . . ?
C01B C013 C01E 106.0(17) . . ?
C01B C013 C01Y 125.0(17) . . ?
C01E C013 C01Y 129.0(16) . . ?
C00X C014 C00N 128.3(18) . . ?
C00X C014 C01S 127.4(15) . . ?
C01S C014 C00N 104.3(15) . . ?
C00U C01B S006 110.8(11) . . ?
C00U C01B C013 118.3(16) . . ?
C013 C01B S006 130.9(16) . . ?
C01R C00V C01S 120.0 . . ?
C01R C00V C01T 130.5(12) . . ?
C01S C00V C01T 109.5(12) . . ?
C00V C01R H01R 120.0 . . ?
C02Q C01R C00V 120.0 . . ?
C02Q C01R H01R 120.0 . . ?
F4 C02Q C01R 121.8(10) . . ?
F4 C02Q C027 118.1(10) . . ?
C01R C02Q C027 120.0 . . ?
F3 C027 C02Q 119.2(11) . . ?
F3 C027 C01C 120.7(11) . . ?
C02Q C027 C01C 120.0 . . ?
C027 C01C H01G 120.0 . . ?
C01S C01C C027 120.0 . . ?
C01S C01C H01G 120.0 . . ?
C00V C01S C014 109.2(11) . . ?
C01C C01S C014 130.8(11) . . ?
C01C C01S C00V 120.0 . . ?
C013 C01E S004 113.2(13) . . ?
C020 C01E S004 133.3(16) . . ?
C020 C01E C013 113.4(17) . . ?
C012 C01H S006 116.1(13) . . ?
C012 C01H C01L 126.9(16) . . ?
C01L C01H S006 116.9(13) . . ?
C00M C01L S002 115.5(13) 2_765 . ?
C00M C01L C01H 130.2(16) 2_765 . ?
C01H C01L S002 114.3(12) . . ?
O1 C01N C00Y 116.8(8) . . ?
O1 C01N C01Q 123.2(8) . . ?
C00Y C01N C01Q 120.0 . . ?
C01N C00Y C00M 116.8(8) . . ?
C01N C00Y C01G 120.0 . . ?
C01G C00Y C00M 122.8(8) . . ?
O2 C01G C00Y 115.4(9) . . ?
O2 C01G C02P 124.6(9) . . ?
C02P C01G C00Y 120.0 . . ?
C01G C02P H02W 120.0 . . ?
C01K C02P C01G 120.0 . . ?
C01K C02P H02W 120.0 . . ?
C02P C01K C5 119.2(10) . . ?
C02P C01K C01Q 120.0 . . ?
C01Q C01K C5 120.8(10) . . ?
C01N C01Q H01Q 120.0 . . ?
C01K C01Q C01N 120.0 . . ?
C01K C01Q H01Q 120.0 . . ?
N025 C01P C00X 176(2) . . ?
O00G C01T C00N 131.7(17) . . ?
O00G C01T C00V 121.3(19) . . ?
C00N C01T C00V 107.0(15) . . ?
O1 C01U H01U 111.3 . . ?
O1 C01U C021 111.3(13) . . ?
O1 C01U C02L 103.3(14) . . ?
C021 C01U H01U 111.3 . . ?
C02L C01U H01U 111.3 . . ?
C02L C01U C021 108.0(15) . . ?
C013 C01Y H01H 108.0 . . ?
C013 C01Y H01I 108.0 . . ?
H01H C01Y H01I 107.2 . . ?
C02K C01Y C013 117.3(19) . . ?
C02K C01Y H01H 108.0 . . ?
C02K C01Y H01I 108.0 . . ?
C00N C020 H020 115.7 . . ?
C01E C020 C00N 128.5(18) . . ?
C01E C020 H020 115.7 . . ?
C01U C021 H02X 109.5 . . ?
C01U C021 H02Y 109.5 . . ?
C01U C021 H 109.5 . . ?
H02X C021 H02Y 109.5 . . ?
H02X C021 H 109.5 . . ?
H02Y C021 H 109.5 . . ?
O2 C024 H024 107.4 . . ?
O2 C024 C02R 106.4(14) . . ?
C02O C024 O2 114.2(17) . . ?
C02O C024 H024 107.4 . . ?
C02O C024 C02R 113.7(14) . . ?
C02R C024 H024 107.4 . . ?
N01D C02C C00X 177(2) . . ?
H02Z C02G HA 108.1 . . ?
C02K C02G H02Z 109.5 . . ?
C02K C02G HA 109.5 . . ?
C02N C02G H02Z 109.5 . . ?
C02N C02G HA 109.5 . . ?
C02N C02G C02K 110.6(18) . . ?
H02 C02J HB 107.1 . . ?
C02N C02J H02 107.7 . . ?
C02N C02J HB 107.7 . . ?
C02X C02J H02 107.7 . . ?
C02X C02J HB 107.7 . . ?
C02X C02J C02N 119(2) . . ?
C01Y C02K C02G 112.1(17) . . ?
C01Y C02K H0AA 109.2 . . ?
C01Y C02K HC 109.2 . . ?
C02G C02K H0AA 109.2 . . ?
C02G C02K HC 109.2 . . ?
H0AA C02K HC 107.9 . . ?
C01U C02L H1AA 109.5 . . ?
C01U C02L HD 109.5 . . ?
C01U C02L HE 109.5 . . ?
H1AA C02L HD 109.5 . . ?
H1AA C02L HE 109.5 . . ?
HD C02L HE 109.5 . . ?
C02G C02N H2AA 109.7 . . ?
C02G C02N HF 109.7 . . ?
C02J C02N C02G 110(2) . . ?
C02J C02N H2AA 109.7 . . ?
C02J C02N HF 109.7 . . ?
H2AA C02N HF 108.2 . . ?
C024 C02O H3AA 109.5 . . ?
C024 C02O HG 109.5 . . ?
C024 C02O HH 109.5 . . ?
H3AA C02O HG 109.5 . . ?
H3AA C02O HH 109.5 . . ?
HG C02O HH 109.5 . . ?
C024 C02R H4AA 109.5 . . ?
C024 C02R HI 109.5 . . ?
C024 C02R HJ 109.5 . . ?
H4AA C02R HI 109.5 . . ?
H4AA C02R HJ 109.5 . . ?
HI C02R HJ 109.5 . . ?
C02J C02X H5AA 108.9 . . ?
C02J C02X HK 108.9 . . ?
C02J C02X C02Z 113(2) . . ?
H5AA C02X HK 107.7 . . ?
C02Z C02X H5AA 108.9 . . ?
C02Z C02X HK 108.9 . . ?
C02X C02Z H6AA 111.4 . . ?
C02X C02Z HL 111.4 . . ?
C02X C02Z C030 102(2) . . ?
H6AA C02Z HL 109.2 . . ?
C030 C02Z H6AA 111.4 . . ?
C030 C02Z HL 111.4 . . ?
C02Z C030 H03A 109.5 . . ?
C02Z C030 H03B 109.5 . . ?
C02Z C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 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
S001 C00F C00Q C00P 179.5(11) . . . 2_557 ?
S001 C00F C00Q C010 -14(2) . . . . ?
S001 C00P C01W S005 -23.3(16) . . . . ?
S001 C00P C01W C00S 156.9(15) . . . . ?
O1 C01N C00Y C00M -7.7(12) . . . . ?
O1 C01N C00Y C01G 179.4(11) . . . . ?
O1 C01N C01Q C01K -179.3(12) . . . . ?
S003 C00H C00S C01W -173.7(15) . . . . ?
S003 C00H C017 S005 173.5(9) . . . . ?
S003 C00H C017 C01F 1(2) . . . . ?
O3 C7 C01M C02H -173.9(12) . . . . ?
S005 C017 C01F C01J -175.4(14) . . . . ?
S005 C017 C01F C028 9(3) . . . . ?
C5 C01K C01Q C01N 178.1(15) . . . . ?
F1 C023 C02W F2 -3(3) . . . . ?
F1 C023 C02W C02E 179.8(16) . . . . ?
O2 C01G C02P C01K -179.3(12) . . . . ?
O00E C018 C019 C00K -173.3(17) . . . . ?
O00E C018 C019 C00T 6(3) . . . . ?
C00K C00W C015 C018 -3(2) . . . . ?
C00K C00W C015 C02E -177.2(16) . . . . ?
C00F S001 C00P C00Q -0.5(13) . . . 2_557 ?
C00F S001 C00P C01W 178.4(12) . . . . ?
C00F C00F C00Q C00P 4(2) 2_557 . . 2_557 ?
C00F C00F C00Q C010 171.0(16) 2_557 . . . ?
C00F C00Q C010 C011 74.4(17) . . . . ?
C00F C00Q C010 C7 -105.4(14) . . . . ?
C00H S003 C01J C00T -177.6(17) . . . . ?
C00H S003 C01J C01F -5.2(14) . . . . ?
C00H C00S C01W S005 -0.6(19) . . . . ?
C00H C00S C01W C00P 179.1(15) . . . . ?
C00H C017 C01F C01J -5(2) . . . . ?
C00H C017 C01F C028 179.2(17) . . . . ?
C00P S001 C00F C00F -1.8(15) . . . 2_557 ?
C00P S001 C00F C00Q -177.5(14) . . . . ?
C00P C00Q C010 C011 -120.8(14) 2_557 . . . ?
C00P C00Q C010 C7 59.3(19) 2_557 . . . ?
C00Q C00P C01W S005 155.4(14) 2_557 . . . ?
C00Q C00P C01W C00S -24(3) 2_557 . . . ?
C00Q C010 C7 O3 -5.7(13) . . . . ?
C00Q C010 C7 C01M 179.9(12) . . . . ?
C00R C00W C015 C018 177.5(15) . . . . ?
C00R C00W C015 C02E 3(3) . . . . ?
C00R C023 C02W F2 -177(2) . . . . ?
C00R C023 C02W C02E 6(3) . . . . ?
C00S C00H C017 S005 -4(2) . . . . ?
C00S C00H C017 C01F -175.9(15) . . . . ?
C00W C00K C019 C00T -179.9(16) . . . . ?
C00W C00K C019 C018 -0.8(18) . . . . ?
C00W C00K C01A C01I -175.8(19) . . . . ?
C00W C00K C01A C02B 4(3) . . . . ?
C00W C00R C023 F1 -178.0(17) . . . . ?
C00W C00R C023 C02W -5(3) . . . . ?
C00W C015 C018 O00E 174.9(17) . . . . ?
C00W C015 C018 C019 2.1(19) . . . . ?
C00W C015 C02E C02W -1(3) . . . . ?
C015 C018 C019 C00K -0.8(18) . . . . ?
C015 C018 C019 C00T 178.2(16) . . . . ?
C015 C02E C02W F2 179.8(18) . . . . ?
C015 C02E C02W C023 -3(3) . . . . ?
C016 O3 C7 C010 -168.3(11) . . . . ?
C016 O3 C7 C01M 5.9(17) . . . . ?
C017 S005 C01W C00P 179.0(13) . . . . ?
C017 S005 C01W C00S -1.2(14) . . . . ?
C017 C00H C00S C01W 3(2) . . . . ?
C017 C01F C01J S003 6.6(18) . . . . ?
C017 C01F C01J C00T 179.7(15) . . . . ?
C017 C01F C028 C022 96.5(19) . . . . ?
C018 C015 C02E C02W -174.6(16) . . . . ?
C019 C00K C00W C00R -178(2) . . . . ?
C019 C00K C00W C015 2(2) . . . . ?
C019 C00K C01A C01I 1(3) . . . . ?
C019 C00K C01A C02B -179.0(16) . . . . ?
C019 C00T C01J S003 -5(3) . . . . ?
C019 C00T C01J C01F -177.4(17) . . . . ?
C01A C00K C00W C00R 0(3) . . . . ?
C01A C00K C00W C015 179.7(16) . . . . ?
C01A C00K C019 C00T 3(3) . . . . ?
C01A C00K C019 C018 -178.4(17) . . . . ?
C01J S003 C00H C00S 178.7(18) . . . . ?
C01J S003 C00H C017 2.1(15) . . . . ?
C01J C00T C019 C00K -176.4(17) . . . . ?
C01J C00T C019 C018 5(3) . . . . ?
C01J C01F C028 C022 -78(2) . . . . ?
C01W S005 C017 C00H 2.9(15) . . . . ?
C01W S005 C017 C01F 173.4(18) . . . . ?
C01X C01Z C022 C028 -64(2) . . . . ?
C01Z C01X C029 C01V -178.6(18) . . . . ?
C01Z C022 C028 C01F -69(2) . . . . ?
C023 C00R C00W C00K -180(2) . . . . ?
C023 C00R C00W C015 0(3) . . . . ?
C028 C01F C01J S003 -178.4(16) . . . . ?
C028 C01F C01J C00T -5(3) . . . . ?
C029 C01V C02A C02Y -172(2) . . . . ?
C029 C01X C01Z C022 168.9(19) . . . . ?
C02A C01V C029 C01X 179(2) . . . . ?
C02E C015 C018 O00E -11(3) . . . . ?
C02E C015 C018 C019 176.4(17) . . . . ?
C02F C011 C010 C00Q -179.9(12) . . . . ?
C02F C011 C010 C7 0.0 . . . . ?
C02F C011 O4 C026 6.0(17) . . . . ?
C011 C02F C02H C01M 0.0 . . . . ?
C011 C02F C02H C6 178.7(14) . . . . ?
C011 C010 C7 O3 174.4(11) . . . . ?
C011 C010 C7 C01M 0.0 . . . . ?
C010 C011 O4 C026 -176.9(11) . . . . ?
C010 C7 C01M C02H 0.0 . . . . ?
C7 O3 C016 C00Z 67.3(19) . . . . ?
C7 O3 C016 C02D -175.6(13) . . . . ?
C7 C01M C02H C02F 0.0 . . . . ?
C7 C01M C02H C6 -178.6(14) . . . . ?
C02H C02F C011 C010 0.0 . . . . ?
C02H C02F C011 O4 177.0(12) . . . . ?
C02I C026 O4 C011 -161.1(14) . . . . ?
C02V C026 O4 C011 75.4(18) . . . . ?
S002 C00L C00M C01L 179.8(12) . . . 2_765 ?
S002 C00L C00M C00Y -3(2) . . . . ?
S004 C00U C012 C01H -174.6(14) . . . . ?
S004 C00U C01B S006 174.7(8) . . . . ?
S004 C00U C01B C013 -2(2) . . . . ?
S004 C01E C020 C00N -1(3) . . . . ?
O4 C011 C010 C00Q 2.9(12) . . . . ?
O4 C011 C010 C7 -177.2(11) . . . . ?
S006 C01H C01L S002 -19.8(15) . . . . ?
S006 C01H C01L C00M 159.1(14) . . . 2_765 ?
F3 C027 C01C C01S -177.8(12) . . . . ?
F4 C02Q C027 F3 -0.4(12) . . . . ?
F4 C02Q C027 C01C -178.2(13) . . . . ?
C00N C014 C01S C00V 4.0(14) . . . . ?
C00N C014 C01S C01C -177.5(9) . . . . ?
C00L S002 C01L C00M 0.6(13) . . . 2_765 ?
C00L S002 C01L C01H 179.6(11) . . . . ?
C00L C00L C00M C01L -1(2) 2_765 . . 2_765 ?
C00L C00L C00M C00Y 176.3(16) 2_765 . . . ?
C00L C00M C00Y C01N -113.9(12) . . . . ?
C00L C00M C00Y C01G 58.8(17) . . . . ?
C00M C00Y C01G O2 6.9(13) . . . . ?
C00M C00Y C01G C02P -172.5(12) . . . . ?
C00U S004 C01E C013 -2.1(15) . . . . ?
C00U S004 C01E C020 -178.1(18) . . . . ?
C00U C012 C01H S006 1.2(18) . . . . ?
C00U C012 C01H C01L 178.9(14) . . . . ?
C00X C014 C01S C00V -176.4(16) . . . . ?
C00X C014 C01S C01C 2(3) . . . . ?
C012 C00U C01B S006 -1.1(19) . . . . ?
C012 C00U C01B C013 -177.7(15) . . . . ?
C012 C01H C01L S002 162.5(14) . . . . ?
C012 C01H C01L C00M -19(3) . . . 2_765 ?
C013 C01E C020 C00N -177.4(16) . . . . ?
C013 C01Y C02K C02G -63(2) . . . . ?
C014 C00N C01T O00G -175.8(18) . . . . ?
C014 C00N C01T C00V 4.6(18) . . . . ?
C014 C00N C020 C01E 173.5(16) . . . . ?
C01B S006 C01H C012 -1.5(14) . . . . ?
C01B S006 C01H C01L -179.5(12) . . . . ?
C01B C00U C012 C01H 0(2) . . . . ?
C01B C013 C01E S004 1.4(19) . . . . ?
C01B C013 C01E C020 178.2(14) . . . . ?
C01B C013 C01Y C02K 97(2) . . . . ?
C00V C01R C02Q F4 178.2(14) . . . . ?
C00V C01R C02Q C027 0.0 . . . . ?
C01R C00V C01S C014 178.7(11) . . . . ?
C01R C00V C01S C01C 0.0 . . . . ?
C01R C00V C01T O00G -2(2) . . . . ?
C01R C00V C01T C00N 177.8(10) . . . . ?
C01R C02Q C027 F3 177.8(12) . . . . ?
C01R C02Q C027 C01C 0.0 . . . . ?
C02Q C027 C01C C01S 0.0 . . . . ?
C027 C01C C01S C014 -178.4(14) . . . . ?
C027 C01C C01S C00V 0.0 . . . . ?
C01S C00V C01R C02Q 0.0 . . . . ?
C01S C00V C01T O00G 178.3(13) . . . . ?
C01S C00V C01T C00N -2.1(15) . . . . ?
C01E S004 C00U C012 177.0(17) . . . . ?
C01E S004 C00U C01B 2.2(14) . . . . ?
C01E C013 C01B S006 -175.4(13) . . . . ?
C01E C013 C01B C00U 0(2) . . . . ?
C01E C013 C01Y C02K -84(2) . . . . ?
C01H S006 C01B C00U 1.4(13) . . . . ?
C01H S006 C01B C013 177.5(17) . . . . ?
C01L S002 C00L C00L 0.2(15) . . . 2_765 ?
C01L S002 C00L C00M 179.1(15) . . . . ?
C01L C00M C00Y C01N 63.2(18) 2_765 . . . ?
C01L C00M C00Y C01G -124.1(14) 2_765 . . . ?
C01N O1 C01U C021 68(2) . . . . ?
C01N O1 C01U C02L -176.3(13) . . . . ?
C01N C00Y C01G O2 179.4(11) . . . . ?
C01N C00Y C01G C02P 0.0 . . . . ?
C00Y C01N C01Q C01K 0.0 . . . . ?
C00Y C01G C02P C01K 0.0 . . . . ?
C01G O2 C024 C02O 76(2) . . . . ?
C01G O2 C024 C02R -157.5(14) . . . . ?
C01G C02P C01K C5 -178.1(14) . . . . ?
C01G C02P C01K C01Q 0.0 . . . . ?
C02P C01K C01Q C01N 0.0 . . . . ?
C01Q C01N C00Y C00M 172.9(11) . . . . ?
C01Q C01N C00Y C01G 0.0 . . . . ?
C01P C00X C014 C00N 3(3) . . . . ?
C01P C00X C014 C01S -176.3(17) . . . . ?
C01T C00N C014 C00X 174.9(18) . . . . ?
C01T C00N C014 C01S -5.4(18) . . . . ?
C01T C00N C020 C01E 0(3) . . . . ?
C01T C00V C01R C02Q -179.9(14) . . . . ?
C01T C00V C01S C014 -1.4(12) . . . . ?
C01T C00V C01S C01C 179.9(11) . . . . ?
C01U O1 C01N C00Y -169.7(11) . . . . ?
C01U O1 C01N C01Q 9.6(16) . . . . ?
C01Y C013 C01B S006 4(3) . . . . ?
C01Y C013 C01B C00U 179.4(17) . . . . ?
C01Y C013 C01E S004 -177.5(16) . . . . ?
C01Y C013 C01E C020 -1(3) . . . . ?
C020 C00N C014 C00X 0(3) . . . . ?
C020 C00N C014 C01S -180.0(14) . . . . ?
C020 C00N C01T O00G -2(3) . . . . ?
C020 C00N C01T C00V 178.9(14) . . . . ?
C024 O2 C01G C00Y -174.3(12) . . . . ?
C024 O2 C01G C02P 5.1(17) . . . . ?
C02C C00X C014 C00N -177.0(17) . . . . ?
C02C C00X C014 C01S 3(3) . . . . ?
C02J C02X C02Z C030 165(2) . . . . ?
C02K C02G C02N C02J 169.2(19) . . . . ?
C02N C02G C02K C01Y -78(3) . . . . ?
C02N C02J C02X C02Z 170(2) . . . . ?
C02X C02J C02N C02G -179(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.090 0.174 0.081 13.9 0.2 ?
2 0.000 0.500 0.500 151.8 33.4 ?
3 -0.090 0.826 0.919 13.9 0.2 ?
4 0.300 0.543 0.231 11.9 1.0 ?
5 0.470 0.641 0.838 25.4 2.9 ?
6 0.530 0.359 0.162 25.4 3.0 ?
7 0.700 0.457 0.769 11.9 1.0 ?

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

data_cu_20240308ysn_h_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2353972'
loop_
_audit_author_name
_audit_author_address
'Shounuan Ye'
;Zhejiang University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-06-07 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H75 F4 N4 O6 S6, C42 H38 F2 N2 O3 S3'
_chemical_formula_sum            'C126 H113 F6 N6 O9 S9'
_chemical_formula_weight         2257.76
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5739(12)
_cell_length_b                   18.8499(15)
_cell_length_c                   20.1648(13)
_cell_angle_alpha                98.961(5)
_cell_angle_beta                 96.362(4)
_cell_angle_gamma                98.914(5)
_cell_volume                     5721.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.390
_cell_measurement_theta_min      2.900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1369 before and 0.0915 after correction.
The Ratio of minimum to maximum transmission is 0.4706.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2362
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.2119
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63824
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10035
_reflns_number_total             20079
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         20079
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.2413
_refine_ls_R_factor_gt           0.1847
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4266
_refine_ls_wR_factor_ref         0.4694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C8
 1.5 with sigma of 0.02
 C8-C5 = C8-C10
 1.41 with sigma of 0.02
 N4-C5 = N11-C10
 1.1 with sigma of 0.02
 C01U-N01C = C8-N11
 2.5 with sigma of 0.02
 C8-N4
 2.7 with sigma of 0.02
 C01Y-C01M = C8-C18
 1.33 with sigma of 0.02
 C18-C03Z = C18-C03C
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(N11) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C03C) \\sim Ueq,
Uanis(C03U) \\sim Ueq, Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C02X)
\\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C02T) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(C021) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F20) \\sim Ueq, Uanis(F19) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C047) \\sim Ueq, Uanis(C048) \\sim Ueq, Uanis(C03P) \\sim Ueq,
Uanis(C044) \\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C042) \\sim Ueq,
Uanis(C040) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O17) \\sim Ueq,
Uanis(C03U) \\sim Ueq, Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C03C) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C043) \\sim Ueq,
Uanis(C041) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C046) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C01Z(H01Z), C02K(H02V), C02L(H02L), C03L(H03Q), C03P(H03U), C040(H040)
4.b Secondary CH2 refined with riding coordinates:
 C01L(H01A,H01B), C023(H02N,H02P), C025(H02A,H02B), C029(H02T,H02U), C02J(H02C,
 H02D), C02M(H02,H), C02P(H02I,H02J), C02V(H02K,H02M), C031(H03Y,HA), C032(H03A,
 H03B), C033(H03C,H03D), C034(H03E,H03F), C035(H03G,H03H), C03D(H03L,H03M),
 C03E(H03,HD), C03N(H4AA,HI), C03R(H6AA,HL), C03X(H03W,H03X), C041(H04A,H04B),
 C043(H04F,H04G)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C016(H016), C16(H16), C15(H15), C01B(H01C), C01E(H01E),
 C01W(H01W), C026(H026), C26(H26), C02G(H02G), C02O(H02O), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C036(H036), C039(H039),
 C03F(H0AA), C03K(H3AA), C03Q(H03V)
4.d Fitted hexagon refined as free rotating group:
 C16(C03W,C03V,C15,C03Y,C03Z)
4.e Idealised Me refined as rotating group:
 C027(H02Q,H02R,H02S), C02N(H02E,H02F,H02H), C03A(H03Z,HB,HC), C03B(H03I,H03J,
 H03K), C03H(H1AA,HE,HF), C03I(H2AA,HG,HH), C03J(H03N,H03O,H03P), C03M(H03R,
 H03S,H03T), C03O(H5AA,HJ,HK), C042(H04C,H04D,H04E), C044(H04H,H04I,H04J),
 C045(H04K,H04L,H04M), C046(H04N,H04O,H04P), C047(H04Q,H04R,H04S), C048(H04T,
 H04U,H04V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.68436(17) 0.94427(15) 0.73140(12) 0.0744(7) Uani 1 1 d . . . . .
C1 C 0.8933(6) 0.4314(7) 1.0095(5) 0.079(3) Uani 1 1 d . . . . .
H1 H 0.890461 0.380921 0.993012 0.094 Uiso 1 1 calc R . . . .
S002 S 0.92179(17) 0.53347(16) 1.13234(12) 0.0752(7) Uani 1 1 d . . . . .
C2 C 0.7663(7) 0.9260(6) 0.9914(5) 0.080(3) Uani 1 1 d . . . . .
H2 H 0.748386 0.971181 1.005841 0.096 Uiso 1 1 calc R . . . .
S003 S 0.78105(18) 0.82797(16) 0.87473(12) 0.0790(7) Uani 1 1 d . . . . .
O3 O 0.8884(7) 0.9236(6) 0.6272(5) 0.122(3) Uani 1 1 d . . . . .
S004 S 0.94534(18) 0.38361(15) 1.26158(12) 0.0786(7) Uani 1 1 d . . . . .
O4 O 0.7735(6) 0.6773(5) 0.5766(4) 0.098(2) Uani 1 1 d . . . . .
S005 S 0.94729(17) 0.44910(16) 1.57371(12) 0.0790(7) Uani 1 1 d . . . . .
O5 O 0.5923(6) 0.9649(5) 0.3793(4) 0.111(3) Uani 1 1 d . . . . .
S006 S 0.75804(19) 0.78226(18) 0.43018(12) 0.0858(8) Uani 1 1 d . . . . .
O6 O 0.4582(6) 0.7340(6) 0.4142(5) 0.121(3) Uani 1 1 d . . . . .
S007 S 0.60406(19) 0.86526(18) 0.56829(12) 0.0844(8) Uani 1 1 d . . . . .
S008 S 0.6884(2) 0.71599(18) 0.26474(14) 0.0884(8) Uani 1 1 d . . . . .
C8 C 0.5906(11) 0.6799(8) -0.1438(8) 0.133(5) Uani 1 1 d D U . . .
S009 S 0.5947(2) 0.8389(2) 0.12759(13) 0.0950(9) Uani 1 1 d . . . . .
F00A F 0.9039(5) 0.8103(4) 1.3114(3) 0.109(2) Uani 1 1 d . . . . .
F00E F 0.9414(5) 0.7046(4) 1.2222(3) 0.115(2) Uani 1 1 d . . . . .
F00F F 0.7903(7) 0.5687(6) 0.6980(3) 0.150(3) Uani 1 1 d . . . . .
O00H O 0.8355(5) 0.7827(5) 0.9884(4) 0.094(2) Uani 1 1 d . . . . .
C00K C 0.9393(6) 0.4952(6) 1.2029(4) 0.069(2) Uani 1 1 d . . . . .
C00M C 0.9344(7) 0.4208(7) 1.1883(5) 0.076(3) Uani 1 1 d . . . . .
C00O C 0.9205(6) 0.3912(6) 1.1187(4) 0.071(2) Uani 1 1 d . . . . .
C00P C 0.7212(7) 0.9525(6) 0.8769(4) 0.075(3) Uani 1 1 d . . . . .
C00Q C 0.8780(6) 0.5495(7) 0.9663(5) 0.076(3) Uani 1 1 d . . . . .
C00R C 0.7165(7) 0.9205(6) 0.8076(5) 0.076(3) Uani 1 1 d . . . . .
C00S C 0.8784(6) 0.4697(6) 0.9587(5) 0.072(2) Uani 1 1 d . . . . .
N00T N 0.7175(9) 1.0802(7) 1.0801(5) 0.114(4) Uani 1 1 d . . . . .
C00U C 0.8544(6) 0.3789(6) 1.4085(5) 0.078(3) Uani 1 1 d . . . . .
C00Z C 0.9121(6) 0.4492(6) 1.0815(5) 0.076(3) Uani 1 1 d . . . . .
C011 C 0.7546(7) 0.9066(6) 0.9215(5) 0.077(3) Uani 1 1 d . . . . .
N11 N 0.6479(9) 0.5866(7) -0.0868(7) 0.130(4) Uani 1 1 d D U . . .
C10 C 0.6226(10) 0.6289(8) -0.1091(8) 0.120(4) Uani 1 1 d D U . . .
C012 C 0.7476(7) 0.8521(6) 0.7997(5) 0.077(3) Uani 1 1 d . . . . .
N013 N 0.8056(8) 1.0381(8) 1.2735(6) 0.119(4) Uani 1 1 d . . . . .
C014 C 0.8458(8) 0.7278(7) 0.6040(5) 0.085(3) Uani 1 1 d . . . . .
C015 C 0.9706(6) 0.4763(6) 1.3831(5) 0.077(3) Uani 1 1 d . . . . .
C016 C 0.6271(7) 0.8374(7) 0.2700(5) 0.079(3) Uani 1 1 d . . . . .
H016 H 0.608360 0.881726 0.286293 0.095 Uiso 1 1 calc R . . . .
C16 C 0.5153(9) 0.8058(7) -0.2202(6) 0.172(7) Uani 1 1 d . U . . .
H16 H 0.524797 0.767264 -0.253403 0.206 Uiso 1 1 calc R . . . .
C03W C 0.4808(9) 0.8642(8) -0.2401(5) 0.148(6) Uani 1 1 d G U . . .
C03V C 0.4668(9) 0.9206(7) -0.1915(7) 0.196(9) Uani 1 1 d G U . . .
C15 C 0.4873(9) 0.9186(6) -0.1230(6) 0.153(6) Uani 1 1 d G U . . .
H15 H 0.477807 0.957193 -0.089815 0.183 Uiso 1 1 calc R . . . .
C03Y C 0.5218(8) 0.8603(7) -0.1031(5) 0.136(5) Uani 1 1 d G U . . .
C03Z C 0.5358(8) 0.8039(6) -0.1517(7) 0.140(5) Uani 1 1 d DG U . . .
C017 C 0.9678(6) 0.4712(6) 1.4959(5) 0.077(3) Uani 1 1 d . . . . .
O17 O 0.5502(7) 0.8923(6) 0.0147(6) 0.134(3) Uani 1 1 d . U . . .
C018 C 0.6669(7) 0.8033(6) 0.3842(5) 0.080(3) Uani 1 1 d . . . . .
C18 C 0.5697(12) 0.7480(8) -0.1194(7) 0.141(5) Uani 1 1 d D U . . .
C019 C 0.6574(7) 0.7930(6) 0.3112(5) 0.081(3) Uani 1 1 d . . . . .
F19 F 0.4347(9) 0.9790(8) -0.2079(7) 0.202(5) Uani 1 1 d . U . . .
C01A C 0.9570(6) 0.4692(6) 1.3117(5) 0.080(3) Uani 1 1 d . . . . .
C01B C 0.8475(8) 0.6318(7) 0.8788(5) 0.094(3) Uani 1 1 d . . . . .
H01C H 0.856507 0.675563 0.911135 0.113 Uiso 1 1 calc R . . . .
N01C N 0.8328(8) 0.3237(7) 0.7266(5) 0.119(4) Uani 1 1 d D . . . .
C01E C 0.7415(7) 0.8206(6) 0.7314(5) 0.081(3) Uani 1 1 d . . . . .
H01E H 0.758412 0.775112 0.716415 0.097 Uiso 1 1 calc R . . . .
C01F C 0.8528(7) 0.3135(7) 1.4317(5) 0.086(3) Uani 1 1 d . . . . .
C01G C 0.8562(7) 0.8140(7) 1.1099(5) 0.085(3) Uani 1 1 d . . . . .
C01H C 0.6092(7) 0.8311(7) 0.4249(5) 0.080(3) Uani 1 1 d . . . . .
C01I C 0.8562(7) 0.5636(7) 0.8967(5) 0.082(3) Uani 1 1 d . . . . .
C01J C 0.6404(6) 0.8352(6) 0.4934(4) 0.078(3) Uani 1 1 d . . . . .
C01K C 0.8434(7) 0.4992(7) 0.8493(5) 0.083(3) Uani 1 1 d . . . . .
C01L C 0.6987(7) 1.0270(6) 0.9032(5) 0.079(3) Uani 1 1 d . . . . .
H01A H 0.650960 1.019311 0.931292 0.095 Uiso 1 1 calc R . . . .
H01B H 0.750704 1.056244 0.933462 0.095 Uiso 1 1 calc R . . . .
C01M C 0.8026(7) 0.9256(7) 1.1162(5) 0.084(3) Uani 1 1 d D . . . .
N01N N 0.8921(10) 0.2648(7) 0.9160(5) 0.126(4) Uani 1 1 d . . . . .
C01O C 0.7971(7) 0.8961(7) 1.0448(5) 0.085(3) Uani 1 1 d . . . . .
C01Q C 0.5238(7) 0.8492(7) 0.4006(5) 0.079(3) Uani 1 1 d . . . . .
C01R C 0.6936(8) 0.8463(7) 0.6140(5) 0.086(3) Uani 1 1 d . . . . .
C01S C 0.6575(7) 0.7445(7) 0.1895(5) 0.086(3) Uani 1 1 d . U . . .
C01T C 0.7078(8) 0.8630(6) 0.6877(5) 0.082(3) Uani 1 1 d . . . . .
C01U C 0.8586(7) 0.3686(7) 0.8547(5) 0.082(3) Uani 1 1 d D . . . .
C01V C 0.8382(7) 0.7997(7) 0.6028(5) 0.080(3) Uani 1 1 d . . . . .
C01W C 0.8922(8) 0.7556(7) 1.1310(6) 0.090(3) Uani 1 1 d . . . . .
H01W H 0.904761 0.716716 1.099553 0.108 Uiso 1 1 calc R . . . .
C01Y C 0.7794(8) 0.9878(7) 1.1450(5) 0.087(3) Uani 1 1 d D . . . .
C01Z C 0.7008(7) 0.4642(8) 1.3050(6) 0.096(4) Uani 1 1 d . . . . .
H01Z H 0.677853 0.420496 1.268947 0.115 Uiso 1 1 calc R . . . .
C020 C 0.7416(9) 1.0394(9) 1.1070(6) 0.102(4) Uani 1 1 d . . . . .
F20 F 0.4650(9) 0.8690(8) -0.3069(7) 0.209(5) Uani 1 1 d . U . . .
C021 C 0.6265(7) 0.8102(6) 0.2005(5) 0.081(3) Uani 1 1 d . U . . .
C022 C 0.7771(7) 0.3844(7) 1.3655(5) 0.088(3) Uani 1 1 d . . . . .
C023 C 0.9426(8) 0.2629(6) 1.1331(5) 0.083(3) Uani 1 1 d . . . . .
H02N H 0.895518 0.256172 1.161960 0.099 Uiso 1 1 calc R . . . .
H02P H 0.998385 0.284001 1.163084 0.099 Uiso 1 1 calc R . . . .
F23 F 0.8172(6) 0.6916(5) 0.7879(4) 0.131(3) Uani 1 1 d . . . . .
C024 C 0.8764(8) 0.3111(8) 0.8889(6) 0.094(3) Uani 1 1 d . . . . .
C24 C 0.8593(6) 0.4385(7) 0.8860(5) 0.078(3) Uani 1 1 d . . . . .
C025 C 0.6711(8) 1.0712(6) 0.8521(5) 0.083(3) Uani 1 1 d . . . . .
H02A H 0.615282 1.044997 0.824779 0.100 Uiso 1 1 calc R . . . .
H02B H 0.715931 1.075629 0.821055 0.100 Uiso 1 1 calc R . . . .
O25 O 0.8937(5) 0.5941(5) 1.0185(4) 0.089(2) Uani 1 1 d . . . . .
C026 C 0.8537(8) 0.8724(7) 1.2254(6) 0.092(3) Uani 1 1 d . . . . .
H026 H 0.840514 0.910330 1.257499 0.110 Uiso 1 1 calc R . . . .
C26 C 0.9545(6) 0.5236(6) 1.2737(4) 0.075(3) Uani 1 1 d . . . . .
H26 H 0.961990 0.573947 1.292451 0.090 Uiso 1 1 calc R . . . .
C027 C 0.7312(9) 0.5270(8) 1.2732(7) 0.117(5) Uani 1 1 d . . . . .
H02Q H 0.757672 0.568981 1.308532 0.176 Uiso 1 1 calc GR . . . .
H02R H 0.681249 0.539280 1.245999 0.176 Uiso 1 1 calc GR . . . .
H02S H 0.774904 0.514674 1.243995 0.176 Uiso 1 1 calc GR . . . .
C27 C 0.9291(6) 0.4386(6) 1.4274(4) 0.069(2) Uani 1 1 d . . . . .
C028 C 0.8883(8) 0.8151(8) 1.2457(6) 0.093(3) Uani 1 1 d . . . . .
O28 O 0.9269(5) 0.3085(4) 1.4740(3) 0.0832(19) Uani 1 1 d . . . . .
C029 C 0.9219(8) 0.3142(6) 1.0859(5) 0.084(3) Uani 1 1 d . . . . .
H02T H 0.863814 0.293889 1.058942 0.101 Uiso 1 1 calc R . . . .
H02U H 0.965789 0.315537 1.053989 0.101 Uiso 1 1 calc R . . . .
O29 O 0.7792(4) 0.4508(4) 1.3469(3) 0.0806(19) Uani 1 1 d . . . . .
C02B C 0.8313(7) 0.8251(7) 1.0409(6) 0.085(3) Uani 1 1 d . . . . .
C02C C 0.7214(7) 0.8098(6) 0.5052(5) 0.081(3) Uani 1 1 d . . . . .
C02D C 0.7942(9) 1.0143(8) 1.2162(7) 0.099(4) Uani 1 1 d . . . . .
C02E C 0.8389(7) 0.8727(7) 1.1565(5) 0.086(3) Uani 1 1 d . . . . .
C02F C 0.7523(6) 0.8173(6) 0.5746(5) 0.073(3) Uani 1 1 d . . . . .
C02G C 0.9264(8) 0.7104(9) 0.6324(6) 0.101(4) Uani 1 1 d . . . . .
H02G H 0.933832 0.661260 0.631992 0.121 Uiso 1 1 calc R . . . .
C02H C 0.8445(8) 0.3456(8) 0.7817(6) 0.098(4) Uani 1 1 d . . . . .
C02I C 0.6277(8) 0.7623(7) 0.0801(6) 0.090(3) Uani 1 1 d . U . . .
C02J C 0.6380(8) 1.1924(6) 0.8292(6) 0.088(3) Uani 1 1 d . . . . .
H02C H 0.686311 1.196031 0.801137 0.106 Uiso 1 1 calc R . . . .
H02D H 0.583837 1.167000 0.799038 0.106 Uiso 1 1 calc R . . . .
C02K C 0.9252(9) 0.2435(8) 1.5081(6) 0.102(4) Uani 1 1 d . . . . .
H02V H 0.906298 0.198188 1.473162 0.123 Uiso 1 1 calc R . . . .
C02L C 0.7790(9) 0.6022(8) 0.5527(6) 0.103(4) Uani 1 1 d . . . . .
H02L H 0.813879 0.583022 0.588445 0.123 Uiso 1 1 calc R . . . .
C02M C 0.9505(8) 0.1885(6) 1.0924(6) 0.086(3) Uani 1 1 d . . . . .
H02 H 0.893935 0.166510 1.063901 0.104 Uiso 1 1 calc R . . . .
H H 0.995831 0.195553 1.062117 0.104 Uiso 1 1 calc R . . . .
C02N C 0.8211(10) 0.5954(9) 0.4890(7) 0.120(5) Uani 1 1 d . . . . .
H02E H 0.789669 0.618087 0.455523 0.180 Uiso 1 1 calc GR . . . .
H02F H 0.818554 0.543700 0.470712 0.180 Uiso 1 1 calc GR . . . .
H02H H 0.882475 0.619964 0.499296 0.180 Uiso 1 1 calc GR . . . .
C02O C 0.3635(8) 0.8824(9) 0.3548(6) 0.102(4) Uani 1 1 d . . . . .
H02O H 0.308963 0.894271 0.338214 0.122 Uiso 1 1 calc R . . . .
C02P C 0.6678(9) 0.5105(7) 0.0682(7) 0.111(4) Uani 1 1 d . U . . .
H02I H 0.704452 0.503738 0.109292 0.133 Uiso 1 1 calc R . . . .
H02J H 0.706379 0.516243 0.032795 0.133 Uiso 1 1 calc R . . . .
C02Q C 0.9077(9) 0.7584(9) 1.1985(7) 0.110(4) Uani 1 1 d . . . . .
C02R C 0.8250(10) 0.6292(8) 0.8105(6) 0.107(4) Uani 1 1 d . . . . .
C02S C 0.8119(10) 0.5643(8) 0.7626(5) 0.109(4) Uani 1 1 d . . . . .
C02T C 0.6625(8) 0.7145(7) 0.1215(6) 0.092(3) Uani 1 1 d . U . . .
C02U C 0.5182(8) 0.9161(8) 0.3824(6) 0.095(3) Uani 1 1 d . . . . .
C02V C 0.5847(9) 1.3871(7) 0.8325(7) 0.108(4) Uani 1 1 d . . . . .
H02K H 0.640101 1.414977 0.859213 0.129 Uiso 1 1 calc R . . . .
H02M H 0.540583 1.382004 0.863990 0.129 Uiso 1 1 calc R . . . .
C02W C 0.9857(8) 0.8402(8) 0.6588(6) 0.098(4) Uani 1 1 d . . . . .
H02W H 1.033746 0.878364 0.677235 0.118 Uiso 1 1 calc R . . . .
C02X C 0.6163(9) 0.7459(8) 0.0074(7) 0.107(4) Uani 1 1 d . U . . .
H02X H 0.636892 0.702496 -0.008942 0.128 Uiso 1 1 calc R . . . .
C02Y C 0.3646(8) 0.8139(8) 0.3715(6) 0.102(4) Uani 1 1 d . . . . .
H02Y H 0.312556 0.778964 0.367716 0.123 Uiso 1 1 calc R . . . .
C02Z C 0.4385(10) 0.9337(9) 0.3615(6) 0.110(4) Uani 1 1 d . . . . .
H02Z H 0.435207 0.980988 0.351717 0.132 Uiso 1 1 calc R . . . .
C030 C 0.9920(10) 0.7670(9) 0.6599(6) 0.107(4) Uani 1 1 d . . . . .
H030 H 1.044994 0.756441 0.681018 0.128 Uiso 1 1 calc R . . . .
C031 C 0.9751(9) 0.1377(7) 1.1396(7) 0.098(3) Uani 1 1 d . . . . .
H03Y H 0.926965 0.126932 1.166653 0.118 Uiso 1 1 calc R . . . .
HA H 1.028338 0.162077 1.171318 0.118 Uiso 1 1 calc R . . . .
C032 C 0.6257(8) 1.2672(7) 0.8576(6) 0.094(3) Uani 1 1 d . . . . .
H03A H 0.680974 1.293590 0.885678 0.112 Uiso 1 1 calc R . . . .
H03B H 0.579563 1.263699 0.887521 0.112 Uiso 1 1 calc R . . . .
C033 C 0.6589(8) 1.1468(7) 0.8827(5) 0.090(3) Uani 1 1 d . . . . .
H03C H 0.713078 1.171888 0.912854 0.108 Uiso 1 1 calc R . . . .
H03D H 0.610501 1.142650 0.910601 0.108 Uiso 1 1 calc R . . . .
C034 C 0.6969(9) 0.6486(7) 0.0985(7) 0.105(4) Uani 1 1 d . U . . .
H03E H 0.744379 0.643586 0.133457 0.126 Uiso 1 1 calc R . . . .
H03F H 0.723037 0.654192 0.056638 0.126 Uiso 1 1 calc R . . . .
C035 C 0.6000(9) 1.3115(7) 0.8031(7) 0.104(4) Uani 1 1 d . . . . .
H03G H 0.647060 1.316452 0.774090 0.125 Uiso 1 1 calc R . . . .
H03H H 0.545775 1.284400 0.774077 0.125 Uiso 1 1 calc R . . . .
C036 C 0.8205(8) 0.5012(8) 0.7815(6) 0.101(4) Uani 1 1 d . . . . .
H036 H 0.811083 0.457727 0.748753 0.121 Uiso 1 1 calc R . . . .
C037 C 0.4477(8) 0.7993(7) 0.3945(6) 0.090(3) Uani 1 1 d . . . . .
C038 C 0.9062(8) 0.8550(7) 0.6296(6) 0.093(3) Uani 1 1 d . . . . .
C039 C 0.7820(10) 0.2518(8) 1.4096(7) 0.120(5) Uani 1 1 d . . . . .
H039 H 0.784661 0.206057 1.423287 0.144 Uiso 1 1 calc R . . . .
C03A C 1.0203(8) 0.2477(8) 1.5371(6) 0.107(4) Uani 1 1 d . . . . .
H03Z H 1.055748 0.242378 1.499977 0.160 Uiso 1 1 calc GR . . . .
HB H 1.024929 0.208544 1.563280 0.160 Uiso 1 1 calc GR . . . .
HC H 1.041556 0.295048 1.566669 0.160 Uiso 1 1 calc GR . . . .
C03B C 0.5532(11) 1.4313(8) 0.7799(8) 0.128(5) Uani 1 1 d . . . . .
H03I H 0.595003 1.435087 0.747115 0.192 Uiso 1 1 calc GR . . . .
H03J H 0.549149 1.480303 0.802698 0.192 Uiso 1 1 calc GR . . . .
H03K H 0.495360 1.406865 0.756132 0.192 Uiso 1 1 calc GR . . . .
C03C C 0.5835(9) 0.7772(8) -0.0435(7) 0.108(4) Uani 1 1 d D U . . .
C03D C 0.6297(9) 0.5798(7) 0.0844(7) 0.111(4) Uani 1 1 d . U . . .
H03L H 0.585851 0.582290 0.045738 0.133 Uiso 1 1 calc R . . . .
H03M H 0.598693 0.576986 0.124447 0.133 Uiso 1 1 calc R . . . .
C03E C 1.0532(9) -0.0507(7) 1.1116(7) 0.109(4) Uani 1 1 d . . . . .
H03 H 1.000969 -0.080631 1.082078 0.130 Uiso 1 1 calc R . . . .
HD H 1.098900 -0.038931 1.082639 0.130 Uiso 1 1 calc R . . . .
C03F C 0.7105(10) 0.2624(9) 1.3678(8) 0.132(6) Uani 1 1 d . . . . .
H0AA H 0.662339 0.223308 1.353494 0.159 Uiso 1 1 calc R . . . .
C03H C 0.8638(9) 0.2437(9) 1.5602(7) 0.125(5) Uani 1 1 d . . . . .
H1AA H 0.879045 0.289821 1.592477 0.188 Uiso 1 1 calc GR . . . .
HE H 0.868821 0.202993 1.584399 0.188 Uiso 1 1 calc GR . . . .
HF H 0.803465 0.238541 1.537866 0.188 Uiso 1 1 calc GR . . . .
C03I C 0.6300(9) 0.4761(10) 1.3520(7) 0.132(5) Uani 1 1 d . . . . .
H2AA H 0.655865 0.512712 1.392096 0.198 Uiso 1 1 calc GR . . . .
HG H 0.607886 0.430007 1.366113 0.198 Uiso 1 1 calc GR . . . .
HH H 0.581469 0.493099 1.327445 0.198 Uiso 1 1 calc GR . . . .
C03J C 0.6112(12) 1.0762(9) 0.4532(8) 0.139(6) Uani 1 1 d . . . . .
H03N H 0.625568 1.101977 0.416168 0.208 Uiso 1 1 calc GR . . . .
H03O H 0.641828 1.104926 0.496393 0.208 Uiso 1 1 calc GR . . . .
H03P H 0.547682 1.069457 0.454290 0.208 Uiso 1 1 calc GR . . . .
C03K C 0.7066(10) 0.3281(8) 1.3458(7) 0.120(5) Uani 1 1 d . . . . .
H3AA H 0.656169 0.334179 1.317678 0.144 Uiso 1 1 calc R . . . .
C03L C 0.6387(9) 1.0046(9) 0.4423(7) 0.114(5) Uani 1 1 d . . . . .
H03Q H 0.626680 0.977796 0.480330 0.137 Uiso 1 1 calc R . . . .
C03M C 0.6841(10) 0.5652(9) 0.5433(8) 0.126(5) Uani 1 1 d . . . . .
H03R H 0.672475 0.543038 0.583045 0.189 Uiso 1 1 calc GR . . . .
H03S H 0.672271 0.527184 0.502713 0.189 Uiso 1 1 calc GR . . . .
H03T H 0.645916 0.601258 0.538177 0.189 Uiso 1 1 calc GR . . . .
C03N C 0.9926(9) 0.0661(7) 1.1007(7) 0.105(4) Uani 1 1 d . . . . .
H4AA H 0.937109 0.038669 1.073760 0.126 Uiso 1 1 calc R . . . .
HI H 1.034543 0.077333 1.068666 0.126 Uiso 1 1 calc R . . . .
C03O C 1.0869(10) -0.0940(8) 1.1629(9) 0.132(6) Uani 1 1 d . . . . .
H5AA H 1.115684 -0.131853 1.140340 0.199 Uiso 1 1 calc GR . . . .
HJ H 1.037746 -0.116800 1.183134 0.199 Uiso 1 1 calc GR . . . .
HK H 1.129256 -0.061286 1.198491 0.199 Uiso 1 1 calc GR . . . .
C03P C 0.3855(13) 0.6979(11) 0.4449(10) 0.144(6) Uani 1 1 d . U . . .
H03U H 0.345457 0.731275 0.461647 0.172 Uiso 1 1 calc R . . . .
C03Q C 0.6797(11) 0.2741(10) 0.1009(9) 0.134(5) Uani 1 1 d . U . . .
H03V H 0.677711 0.242022 0.059268 0.161 Uiso 1 1 calc R . . . .
C03R C 1.0290(9) 0.0194(7) 1.1461(8) 0.116(5) Uani 1 1 d . . . . .
H6AA H 0.985272 0.006627 1.176372 0.139 Uiso 1 1 calc R . . . .
HL H 1.082052 0.048652 1.175109 0.139 Uiso 1 1 calc R . . . .
C03U C 0.5521(10) 0.8418(9) -0.0353(8) 0.120(4) Uani 1 1 d . U . . .
C03X C 0.5975(11) 0.4418(9) 0.0434(9) 0.136(5) Uani 1 1 d . U . . .
H03W H 0.569318 0.444391 -0.002444 0.163 Uiso 1 1 calc R . . . .
H03X H 0.551732 0.442317 0.073798 0.163 Uiso 1 1 calc R . . . .
C040 C 0.9519(13) 0.9842(10) 0.6423(9) 0.138(5) Uani 1 1 d . U . . .
H040 H 0.983912 0.986920 0.688727 0.166 Uiso 1 1 calc R . . . .
C041 C 0.6582(11) 0.3503(9) 0.1048(8) 0.133(5) Uani 1 1 d . U . . .
H04A H 0.611063 0.354913 0.133458 0.160 Uiso 1 1 calc R . . . .
H04B H 0.710787 0.385953 0.127360 0.160 Uiso 1 1 calc R . . . .
C042 C 1.0160(13) 0.9871(11) 0.5927(10) 0.168(7) Uani 1 1 d . U . . .
H04C H 1.057286 0.954157 0.600888 0.252 Uiso 1 1 calc GR . . . .
H04D H 1.048259 1.037069 0.597940 0.252 Uiso 1 1 calc GR . . . .
H04E H 0.984472 0.972097 0.546518 0.252 Uiso 1 1 calc GR . . . .
C043 C 0.6309(13) 0.3689(10) 0.0404(10) 0.153(6) Uani 1 1 d . U . . .
H04F H 0.583642 0.329480 0.015269 0.184 Uiso 1 1 calc R . . . .
H04G H 0.680995 0.370556 0.014087 0.184 Uiso 1 1 calc R . . . .
C044 C 0.7362(12) 1.0183(11) 0.4366(10) 0.166(7) Uani 1 1 d . U . . .
H04H H 0.754410 0.972043 0.419815 0.249 Uiso 1 1 calc GR . . . .
H04I H 0.769480 1.039499 0.481302 0.249 Uiso 1 1 calc GR . . . .
H04J H 0.747602 1.052115 0.405030 0.249 Uiso 1 1 calc GR . . . .
C045 C 0.9056(13) 1.0482(10) 0.6417(10) 0.162(7) Uani 1 1 d . U . . .
H04K H 0.867128 1.041795 0.598506 0.243 Uiso 1 1 calc GR . . . .
H04L H 0.949028 1.093008 0.646932 0.243 Uiso 1 1 calc GR . . . .
H04M H 0.870492 1.051671 0.679079 0.243 Uiso 1 1 calc GR . . . .
C046 C 0.7037(13) 0.2541(11) 0.1670(9) 0.155(6) Uani 1 1 d . U . . .
H04N H 0.711150 0.202954 0.160673 0.233 Uiso 1 1 calc GR . . . .
H04O H 0.657104 0.260848 0.195163 0.233 Uiso 1 1 calc GR . . . .
H04P H 0.758740 0.285254 0.189488 0.233 Uiso 1 1 calc GR . . . .
C047 C 0.3432(17) 0.6386(13) 0.3954(11) 0.200(9) Uani 1 1 d . U . . .
H04Q H 0.316902 0.656483 0.356211 0.300 Uiso 1 1 calc GR . . . .
H04R H 0.297064 0.609531 0.414149 0.300 Uiso 1 1 calc GR . . . .
H04S H 0.385853 0.608235 0.381264 0.300 Uiso 1 1 calc GR . . . .
C048 C 0.4338(18) 0.6664(14) 0.5016(12) 0.220(11) Uani 1 1 d . U . . .
H04T H 0.466003 0.629695 0.481364 0.331 Uiso 1 1 calc GR . . . .
H04U H 0.391009 0.643661 0.527558 0.331 Uiso 1 1 calc GR . . . .
H04V H 0.475117 0.705739 0.531834 0.331 Uiso 1 1 calc GR . . . .
N4 N 0.558(2) 0.6457(19) -0.2775(11) 0.317(15) Uani 1 1 d D U . . .
C5 C 0.578(2) 0.659(2) -0.2193(11) 0.266(13) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00R 1.711(10) . ?
S001 C01T 1.756(10) . ?
C1 C00S 1.362(13) . ?
C1 C00Z 1.426(13) . ?
S002 C00K 1.706(9) . ?
S002 C00Z 1.726(12) . ?
C2 C011 1.385(13) . ?
C2 C01O 1.366(14) . ?
S003 C011 1.759(11) . ?
S003 C012 1.696(9) . ?
O3 C038 1.370(15) . ?
O3 C040 1.36(2) . ?
S004 C00M 1.733(9) . ?
S004 C01A 1.738(12) . ?
O4 C014 1.358(14) . ?
O4 C02L 1.441(15) . ?
S005 C015 1.784(11) 2_768 ?
S005 C017 1.735(9) . ?
O5 C02U 1.374(15) . ?
O5 C03L 1.426(16) . ?
S006 C018 1.740(10) . ?
S006 C02C 1.710(10) . ?
O6 C037 1.379(15) . ?
O6 C03P 1.48(2) . ?
S007 C01J 1.716(10) . ?
S007 C01R 1.702(10) . ?
S008 C019 1.764(12) . ?
S008 C01S 1.730(11) . ?
C8 C10 1.395(13) . ?
C8 C18 1.401(12) . ?
C8 C5 1.495(16) . ?
S009 C021 1.694(11) . ?
S009 C02I 1.783(12) . ?
F00A C028 1.341(12) . ?
F00E C02Q 1.339(14) . ?
F00F C02S 1.326(12) . ?
O00H C02B 1.237(13) . ?
C00K C00M 1.377(15) . ?
C00K C26 1.425(13) . ?
C00M C00O 1.407(13) . ?
C00O C00Z 1.432(14) . ?
C00O C029 1.503(14) . ?
C00P C00R 1.421(13) . ?
C00P C011 1.451(13) . ?
C00P C01L 1.529(14) . ?
C00Q C00S 1.487(16) . ?
C00Q C01I 1.483(13) . ?
C00Q O25 1.216(12) . ?
C00R C012 1.439(15) . ?
C00S C24 1.471(14) . ?
N00T C020 1.096(16) . ?
C00U C01F 1.384(15) . ?
C00U C022 1.431(13) . ?
C00U C27 1.458(15) . ?
N11 C10 1.079(12) . ?
C012 C01E 1.400(14) . ?
N013 C02D 1.157(15) . ?
C014 C01V 1.382(16) . ?
C014 C02G 1.427(15) . ?
C015 C01A 1.414(14) . ?
C015 C27 1.379(14) . ?
C016 C019 1.366(14) . ?
C016 C021 1.415(14) . ?
C16 C03W 1.3900 . ?
C16 C03Z 1.3900 . ?
C03W C03V 1.3900 . ?
C03W F20 1.363(15) . ?
C03V C15 1.3900 . ?
C03V F19 1.349(15) . ?
C15 C03Y 1.3900 . ?
C03Y C03Z 1.3900 . ?
C03Y C03U 1.508(17) . ?
C03Z C18 1.456(14) . ?
C017 C017 1.34(2) 2_768 ?
C017 C27 1.444(13) . ?
O17 C03U 1.280(17) . ?
C018 C019 1.442(14) . ?
C018 C01H 1.390(13) . ?
C18 C03C 1.523(15) . ?
C01A C26 1.374(15) . ?
C01B C01I 1.409(16) . ?
C01B C02R 1.375(16) . ?
N01C C02H 1.108(14) . ?
C01E C01T 1.392(13) . ?
C01F O28 1.382(12) . ?
C01F C039 1.449(17) . ?
C01G C01W 1.411(16) . ?
C01G C02B 1.460(15) . ?
C01G C02E 1.415(16) . ?
C01H C01J 1.399(13) . ?
C01H C01Q 1.475(13) . ?
C01I C01K 1.396(16) . ?
C01J C02C 1.426(14) . ?
C01K C24 1.494(15) . ?
C01K C036 1.380(15) . ?
C01L C025 1.490(13) . ?
C01M C01O 1.448(14) . ?
C01M C01Y 1.344(13) . ?
C01M C02E 1.516(14) . ?
N01N C024 1.143(16) . ?
C01O C02B 1.509(16) . ?
C01Q C02U 1.379(16) . ?
C01Q C037 1.375(16) . ?
C01R C01T 1.453(13) . ?
C01R C02F 1.394(13) . ?
C01S C021 1.392(16) . ?
C01S C02T 1.416(15) . ?
C01U C024 1.417(18) . ?
C01U C24 1.367(15) . ?
C01U C02H 1.451(15) . ?
C01V C02F 1.501(13) . ?
C01V C038 1.362(17) . ?
C01W C02Q 1.348(16) . ?
C01Y C020 1.480(18) . ?
C01Y C02D 1.425(17) . ?
C01Z C027 1.473(18) . ?
C01Z O29 1.483(11) . ?
C01Z C03I 1.551(18) . ?
C022 O29 1.359(14) . ?
C022 C03K 1.379(18) . ?
C023 C029 1.503(14) . ?
C023 C02M 1.540(15) . ?
F23 C02R 1.343(14) . ?
C025 C033 1.511(15) . ?
C026 C028 1.377(17) . ?
C026 C02E 1.385(14) . ?
C028 C02Q 1.408(19) . ?
O28 C02K 1.494(13) . ?
C02C C02F 1.406(13) . ?
C02G C030 1.357(19) . ?
C02I C02T 1.443(16) . ?
C02I C02X 1.436(17) . ?
C02J C032 1.487(16) . ?
C02J C033 1.518(14) . ?
C02K C03A 1.515(17) . ?
C02K C03H 1.497(18) . ?
C02L C02N 1.502(17) . ?
C02L C03M 1.513(19) . ?
C02M C031 1.512(15) . ?
C02O C02Y 1.385(18) . ?
C02O C02Z 1.38(2) . ?
C02P C03D 1.522(18) . ?
C02P C03X 1.54(2) . ?
C02R C02S 1.408(19) . ?
C02S C036 1.327(18) . ?
C02T C034 1.459(16) . ?
C02U C02Z 1.372(16) . ?
C02V C035 1.521(17) . ?
C02V C03B 1.531(18) . ?
C02W C030 1.402(19) . ?
C02W C038 1.398(16) . ?
C02X C03C 1.352(17) . ?
C02Y C037 1.407(15) . ?
C031 C03N 1.530(17) . ?
C032 C035 1.534(16) . ?
C034 C03D 1.502(18) . ?
C039 C03F 1.380(18) . ?
C03C C03U 1.374(19) . ?
C03E C03O 1.512(19) . ?
C03E C03R 1.516(18) . ?
C03F C03K 1.386(19) . ?
C03J C03L 1.47(2) . ?
C03L C044 1.52(2) . ?
C03N C03R 1.494(17) . ?
C03P C047 1.40(3) . ?
C03P C048 1.54(3) . ?
C03Q C041 1.52(2) . ?
C03Q C046 1.46(2) . ?
C03X C043 1.54(2) . ?
C040 C042 1.49(2) . ?
C040 C045 1.50(2) . ?
C041 C043 1.43(2) . ?
N4 C5 1.158(16) . ?

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
C00R S001 C01T 90.9(5) . . ?
C00S C1 C00Z 135.0(11) . . ?
C00K S002 C00Z 90.2(5) . . ?
C01O C2 C011 135.7(11) . . ?
C012 S003 C011 92.3(5) . . ?
C040 O3 C038 122.5(12) . . ?
C00M S004 C01A 91.2(5) . . ?
C014 O4 C02L 121.9(9) . . ?
C017 S005 C015 90.8(5) . 2_768 ?
C02U O5 C03L 116.5(10) . . ?
C02C S006 C018 91.5(5) . . ?
C037 O6 C03P 116.3(11) . . ?
C01R S007 C01J 91.5(5) . . ?
C01S S008 C019 90.5(5) . . ?
C10 C8 C18 130.5(15) . . ?
C10 C8 C5 114.8(18) . . ?
C18 C8 C5 114.6(19) . . ?
C021 S009 C02I 89.9(6) . . ?
C00M C00K S002 113.2(7) . . ?
C00M C00K C26 113.2(9) . . ?
C26 C00K S002 133.6(9) . . ?
C00K C00M S004 111.5(7) . . ?
C00K C00M C00O 114.5(9) . . ?
C00O C00M S004 133.9(9) . . ?
C00M C00O C00Z 108.3(9) . . ?
C00M C00O C029 127.8(9) . . ?
C00Z C00O C029 123.6(8) . . ?
C00R C00P C011 111.3(9) . . ?
C00R C00P C01L 125.9(8) . . ?
C011 C00P C01L 122.7(8) . . ?
C01I C00Q C00S 105.6(9) . . ?
O25 C00Q C00S 127.5(9) . . ?
O25 C00Q C01I 126.9(11) . . ?
C00P C00R S001 135.5(8) . . ?
C00P C00R C012 112.2(9) . . ?
C012 C00R S001 112.3(7) . . ?
C1 C00S C00Q 126.7(9) . . ?
C1 C00S C24 125.2(11) . . ?
C24 C00S C00Q 108.1(8) . . ?
C01F C00U C022 115.3(11) . . ?
C01F C00U C27 122.3(9) . . ?
C022 C00U C27 122.3(10) . . ?
C1 C00Z S002 128.0(8) . . ?
C1 C00Z C00O 118.2(10) . . ?
C00O C00Z S002 113.7(7) . . ?
C2 C011 S003 126.3(8) . . ?
C2 C011 C00P 122.6(10) . . ?
C00P C011 S003 111.1(7) . . ?
N11 C10 C8 174.7(19) . . ?
C00R C012 S003 113.1(8) . . ?
C01E C012 S003 135.2(9) . . ?
C01E C012 C00R 111.7(9) . . ?
O4 C014 C01V 116.0(9) . . ?
O4 C014 C02G 124.0(12) . . ?
C01V C014 C02G 120.0(13) . . ?
C01A C015 S005 115.4(8) . 2_768 ?
C27 C015 S005 112.3(7) . 2_768 ?
C27 C015 C01A 132.3(10) . . ?
C019 C016 C021 112.7(10) . . ?
C03W C16 C03Z 120.0 . . ?
C16 C03W C03V 120.0 . . ?
F20 C03W C16 120.7(13) . . ?
F20 C03W C03V 119.2(13) . . ?
C03W C03V C15 120.0 . . ?
F19 C03V C03W 122.6(12) . . ?
F19 C03V C15 117.4(12) . . ?
C03Y C15 C03V 120.0 . . ?
C15 C03Y C03U 133.8(11) . . ?
C03Z C03Y C15 120.0 . . ?
C03Z C03Y C03U 106.2(11) . . ?
C16 C03Z C18 129.5(11) . . ?
C03Y C03Z C16 120.0 . . ?
C03Y C03Z C18 110.5(11) . . ?
C017 C017 S005 110.7(10) 2_768 . ?
C017 C017 C27 117.5(11) 2_768 . ?
C27 C017 S005 131.9(8) . . ?
C019 C018 S006 120.7(7) . . ?
C01H C018 S006 113.2(7) . . ?
C01H C018 C019 126.0(9) . . ?
C8 C18 C03Z 134.0(13) . . ?
C8 C18 C03C 120.0(13) . . ?
C03Z C18 C03C 106.0(12) . . ?
C016 C019 S008 112.0(8) . . ?
C016 C019 C018 127.9(10) . . ?
C018 C019 S008 120.0(8) . . ?
C015 C01A S004 119.7(9) . . ?
C26 C01A S004 112.2(8) . . ?
C26 C01A C015 128.0(11) . . ?
C02R C01B C01I 114.0(12) . . ?
C01T C01E C012 112.8(10) . . ?
C00U C01F C039 123.1(10) . . ?
O28 C01F C00U 115.4(10) . . ?
O28 C01F C039 121.4(10) . . ?
C01W C01G C02B 128.1(11) . . ?
C01W C01G C02E 122.5(10) . . ?
C02E C01G C02B 109.4(10) . . ?
C018 C01H C01J 110.5(8) . . ?
C018 C01H C01Q 125.8(9) . . ?
C01J C01H C01Q 123.6(8) . . ?
C01B C01I C00Q 126.0(11) . . ?
C01K C01I C00Q 110.9(10) . . ?
C01K C01I C01B 123.1(10) . . ?
C01H C01J S007 134.6(8) . . ?
C01H C01J C02C 114.3(9) . . ?
C02C C01J S007 111.1(7) . . ?
C01I C01K C24 108.3(9) . . ?
C036 C01K C01I 119.4(11) . . ?
C036 C01K C24 132.3(12) . . ?
C025 C01L C00P 117.5(8) . . ?
C01O C01M C02E 108.1(10) . . ?
C01Y C01M C01O 128.5(10) . . ?
C01Y C01M C02E 123.4(9) . . ?
C2 C01O C01M 126.9(11) . . ?
C2 C01O C02B 126.6(10) . . ?
C01M C01O C02B 106.4(9) . . ?
C02U C01Q C01H 121.0(11) . . ?
C037 C01Q C01H 120.8(11) . . ?
C037 C01Q C02U 118.2(10) . . ?
C01T C01R S007 121.6(8) . . ?
C02F C01R S007 114.1(7) . . ?
C02F C01R C01T 124.3(9) . . ?
C021 C01S S008 111.9(8) . . ?
C021 C01S C02T 116.8(10) . . ?
C02T C01S S008 131.2(10) . . ?
C01E C01T S001 112.2(7) . . ?
C01E C01T C01R 126.7(9) . . ?
C01R C01T S001 121.1(8) . . ?
C024 C01U C02H 111.8(11) . . ?
C24 C01U C024 124.7(9) . . ?
C24 C01U C02H 123.5(11) . . ?
C014 C01V C02F 119.4(11) . . ?
C038 C01V C014 121.0(10) . . ?
C038 C01V C02F 119.5(11) . . ?
C02Q C01W C01G 115.7(12) . . ?
C01M C01Y C020 124.6(9) . . ?
C01M C01Y C02D 123.5(10) . . ?
C02D C01Y C020 111.7(10) . . ?
C027 C01Z O29 106.1(10) . . ?
C027 C01Z C03I 114.8(12) . . ?
O29 C01Z C03I 107.9(9) . . ?
N00T C020 C01Y 176.4(17) . . ?
C016 C021 S009 134.2(9) . . ?
C01S C021 S009 112.9(8) . . ?
C01S C021 C016 112.9(10) . . ?
O29 C022 C00U 113.6(10) . . ?
O29 C022 C03K 123.3(10) . . ?
C03K C022 C00U 123.2(12) . . ?
C029 C023 C02M 110.3(9) . . ?
N01N C024 C01U 178.8(15) . . ?
C00S C24 C01K 107.1(10) . . ?
C01U C24 C00S 128.8(9) . . ?
C01U C24 C01K 124.1(9) . . ?
C01L C025 C033 113.8(9) . . ?
C028 C026 C02E 117.4(12) . . ?
C01A C26 C00K 111.9(10) . . ?
C015 C27 C00U 125.7(8) . . ?
C015 C27 C017 108.8(9) . . ?
C017 C27 C00U 125.4(8) . . ?
F00A C028 C026 121.2(12) . . ?
F00A C028 C02Q 117.1(11) . . ?
C026 C028 C02Q 121.7(10) . . ?
C01F O28 C02K 118.2(9) . . ?
C023 C029 C00O 116.1(8) . . ?
C022 O29 C01Z 118.4(9) . . ?
O00H C02B C01G 125.8(11) . . ?
O00H C02B C01O 126.1(10) . . ?
C01G C02B C01O 108.1(10) . . ?
C01J C02C S006 110.5(7) . . ?
C02F C02C S006 136.8(8) . . ?
C02F C02C C01J 112.6(9) . . ?
N013 C02D C01Y 177.6(14) . . ?
C01G C02E C01M 108.0(8) . . ?
C026 C02E C01G 119.8(11) . . ?
C026 C02E C01M 132.2(11) . . ?
C01R C02F C01V 124.3(8) . . ?
C01R C02F C02C 110.7(8) . . ?
C02C C02F C01V 125.0(8) . . ?
C030 C02G C014 117.2(13) . . ?
N01C C02H C01U 175.6(16) . . ?
C02T C02I S009 113.8(9) . . ?
C02X C02I S009 124.0(10) . . ?
C02X C02I C02T 122.1(11) . . ?
C032 C02J C033 113.8(10) . . ?
O28 C02K C03A 103.7(11) . . ?
O28 C02K C03H 112.0(11) . . ?
C03H C02K C03A 113.8(10) . . ?
O4 C02L C02N 110.5(12) . . ?
O4 C02L C03M 102.3(11) . . ?
C02N C02L C03M 114.3(12) . . ?
C031 C02M C023 110.6(9) . . ?
C02Z C02O C02Y 122.3(11) . . ?
C03D C02P C03X 113.3(12) . . ?
F00E C02Q C01W 119.0(14) . . ?
F00E C02Q C028 118.2(11) . . ?
C01W C02Q C028 122.8(12) . . ?
C01B C02R C02S 123.0(11) . . ?
F23 C02R C01B 118.9(13) . . ?
F23 C02R C02S 118.1(11) . . ?
F00F C02S C02R 117.6(12) . . ?
C036 C02S F00F 121.4(13) . . ?
C036 C02S C02R 121.0(10) . . ?
C01S C02T C02I 106.4(11) . . ?
C01S C02T C034 126.2(12) . . ?
C02I C02T C034 127.3(11) . . ?
O5 C02U C01Q 121.2(10) . . ?
C02Z C02U O5 117.6(13) . . ?
C02Z C02U C01Q 121.0(13) . . ?
C035 C02V C03B 114.9(12) . . ?
C038 C02W C030 117.5(13) . . ?
C03C C02X C02I 135.7(13) . . ?
C02O C02Y C037 115.9(13) . . ?
C02U C02Z C02O 119.5(13) . . ?
C02G C030 C02W 123.6(12) . . ?
C02M C031 C03N 111.8(11) . . ?
C02J C032 C035 113.4(10) . . ?
C025 C033 C02J 112.4(9) . . ?
C02T C034 C03D 114.4(12) . . ?
C02V C035 C032 113.2(11) . . ?
C02S C036 C01K 119.5(13) . . ?
O6 C037 C02Y 122.0(12) . . ?
C01Q C037 O6 115.0(10) . . ?
C01Q C037 C02Y 123.0(12) . . ?
O3 C038 C02W 124.6(13) . . ?
C01V C038 O3 114.7(11) . . ?
C01V C038 C02W 120.6(12) . . ?
C03F C039 C01F 117.0(13) . . ?
C02X C03C C18 128.3(13) . . ?
C02X C03C C03U 125.2(14) . . ?
C03U C03C C18 106.5(13) . . ?
C034 C03D C02P 114.0(12) . . ?
C03O C03E C03R 111.3(13) . . ?
C039 C03F C03K 122.2(14) . . ?
C022 C03K C03F 119.0(12) . . ?
O5 C03L C03J 107.4(11) . . ?
O5 C03L C044 108.7(12) . . ?
C03J C03L C044 107.1(16) . . ?
C03R C03N C031 112.8(12) . . ?
O6 C03P C048 102.8(15) . . ?
C047 C03P O6 105.3(18) . . ?
C047 C03P C048 106.9(19) . . ?
C046 C03Q C041 114.2(16) . . ?
C03N C03R C03E 116.4(13) . . ?
O17 C03U C03Y 113.3(13) . . ?
O17 C03U C03C 135.7(15) . . ?
C03C C03U C03Y 110.6(13) . . ?
C02P C03X C043 115.4(14) . . ?
O3 C040 C042 113.5(16) . . ?
O3 C040 C045 106.4(16) . . ?
C042 C040 C045 108.5(17) . . ?
C043 C041 C03Q 114.4(15) . . ?
C041 C043 C03X 115.4(16) . . ?
N4 C5 C8 171(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
