# Electronic Supplementary Material (ESI) for Chemical 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P21c_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2244244'
loop_
_audit_author_name
_audit_author_address
'yuzhong chen'
;Fudan University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V117 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C68 H66 F4 N8 O4 S3'
_chemical_formula_moiety         ?
_chemical_formula_weight         1231.46
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.304(2)
_cell_length_b                   16.518(3)
_cell_length_c                   12.812(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.845(10)
_cell_angle_gamma                90
_cell_volume                     3130.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2457
_cell_measurement_theta_min      3.489
_cell_measurement_theta_max      49.659
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      193(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   'Liquid X-ray Source'
_diffrn_source_type              'Excillum Metlajet'
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'D8 VENTURE METLAJET'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            17922
_diffrn_reflns_av_unetI/netI     0.1768
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         49.648
_diffrn_reflns_theta_full        49.648
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.831
_reflns_number_total             8016
_reflns_number_gt                2693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_max     0.679
_reflns_Friedel_fraction_full    0.679
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8016
_refine_ls_number_parameters     749
_refine_ls_number_restraints     731
_refine_ls_R_factor_all          0.3318
_refine_ls_R_factor_gt           0.1793
_refine_ls_wR_factor_ref         0.4396
_refine_ls_wR_factor_gt          0.3712
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.270
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.44(17)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'

_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_
_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
C1 C 0.532105 0.473977 0.453669 0.097(5) Uani 1 1 d DG U . . .
C2 C 0.481306 0.475663 0.529363 0.102(5) Uani 1 1 d DG U . . .
C3 C 0.453161 0.549264 0.562099 0.106(5) Uani 1 1 d DG U . . .
C4 C 0.475816 0.621180 0.519141 0.113(5) Uani 1 1 d DG U . . .
C5 C 0.526615 0.619496 0.443447 0.111(5) Uani 1 1 d G U . . .
C6 C 0.554760 0.545895 0.410710 0.105(5) Uani 1 1 d DG U . . .
C7 C 0.398818 0.571335 0.640606 0.106(5) Uani 1 1 d D U . . .
C8 C 0.396038 0.655469 0.645072 0.114(5) Uani 1 1 d D U . . .
C9 C 0.347833 0.677982 0.720886 0.126(6) Uani 1 1 d D U . . .
C10 C 0.320532 0.607384 0.764255 0.124(6) Uani 1 1 d D U . . .
C11 C 0.269905 0.621436 0.850244 0.133(6) Uani 1 1 d D U . . .
H11 H 0.276956 0.675408 0.876686 0.159 Uiso 1 1 calc R U . . .
C12 C 0.218729 0.578263 0.897753 0.137(6) Uani 1 1 d D U . . .
C13 C 0.167415 0.609280 0.978777 0.154(7) Uani 1 1 d D U . . .
C14 C 0.211573 0.488954 0.894035 0.148(7) Uani 1 1 d D U . . .
C15 C 0.160497 0.688252 1.001534 0.184(8) Uani 1 1 d D U . . .
C16 C 0.157593 0.765345 0.932896 0.193(10) Uani 1 1 d D U . . .
C17 C 0.092171 0.715901 1.064138 0.203(10) Uani 1 1 d D U . . .
C18 C 0.130882 0.530817 1.021231 0.149(7) Uani 1 1 d DG U . . .
C19 C 0.156261 0.463436 0.970992 0.145(7) Uani 1 1 d DG U . . .
C20 C 0.141302 0.386104 1.005547 0.163(8) Uani 1 1 d DG U . . .
H20 H 0.158648 0.340052 0.971211 0.196 Uiso 1 1 calc R U . . .
C21 C 0.100964 0.376152 1.090341 0.163(8) Uani 1 1 d DG U . . .
C22 C 0.075584 0.443532 1.140581 0.163(8) Uani 1 1 d DG U . . .
C23 C 0.090543 0.520865 1.106027 0.149(7) Uani 1 1 d DG U . . .
H23 H 0.073197 0.566917 1.140364 0.179 Uiso 1 1 calc R U . . .
C24 C 0.603890 0.568655 0.335203 0.116(5) Uani 1 1 d D U . . .
C25 C 0.594327 0.653132 0.320100 0.123(6) Uani 1 1 d D U . . .
C26 C 0.643309 0.676977 0.247687 0.131(6) Uani 1 1 d D U . . .
C27 C 0.683363 0.609862 0.214015 0.128(6) Uani 1 1 d D U . . .
C28 C 0.739281 0.607381 0.130405 0.134(7) Uani 1 1 d D U . . .
H28 H 0.748544 0.661687 0.111296 0.161 Uiso 1 1 calc R U . . .
C29 C 0.779929 0.559395 0.074065 0.127(6) Uani 1 1 d D U . . .
C30 C 0.832737 0.586513 -0.004743 0.146(6) Uani 1 1 d D U . . .
C31 C 0.783772 0.470425 0.079928 0.139(7) Uani 1 1 d D U . . .
C32 C 0.857780 0.662296 -0.026446 0.173(8) Uani 1 1 d D U . . .
C33 C 0.832035 0.745451 0.011596 0.186(10) Uani 1 1 d D U . . .
C34 C 0.898475 0.692630 -0.117609 0.180(9) Uani 1 1 d D U . . .
C35 C 0.853736 0.507599 -0.058308 0.143(6) Uani 1 1 d DG U . . .
C36 C 0.827315 0.442475 -0.004832 0.137(6) Uani 1 1 d DG U . . .
C37 C 0.858033 0.364990 -0.018506 0.146(7) Uani 1 1 d DG U . . .
H37 H 0.839976 0.320481 0.018042 0.175 Uiso 1 1 calc R U . . .
C38 C 0.915172 0.352628 -0.085657 0.153(7) Uani 1 1 d DG U . . .
C39 C 0.941593 0.417752 -0.139133 0.150(7) Uani 1 1 d DG U . . .
C40 C 0.910875 0.495237 -0.125460 0.136(7) Uani 1 1 d DG U . . .
H40 H 0.928933 0.539746 -0.162009 0.163 Uiso 1 1 calc R U . . .
F1 F 0.033822 0.435247 1.206235 0.196(9) Uani 1 1 d D U . . .
F2 F 0.081151 0.310481 1.113001 0.202(10) Uani 1 1 d D U . . .
F3 F 0.934680 0.279285 -0.107813 0.213(10) Uani 1 1 d D U . . .
F4 F 0.975287 0.403690 -0.221395 0.182(8) Uani 1 1 d D U . . .
N1 N 0.550750 0.400598 0.420483 0.096(5) Uani 1 1 d D U . . .
N2 N 0.452838 0.402340 0.549052 0.096(5) Uani 1 1 d D U . . .
N3 N 0.446116 0.693863 0.575548 0.121(5) Uani 1 1 d D U . . .
N4 N 0.162077 0.816148 0.878644 0.223(13) Uani 1 1 d D U . . .
N5 N 0.041656 0.727863 1.110006 0.250(14) Uani 1 1 d D U . . .
N6 N 0.549865 0.685631 0.377628 0.125(6) Uani 1 1 d D U . . .
N7 N 0.809649 0.799995 0.047045 0.221(13) Uani 1 1 d D U . . .
N8 N 0.931338 0.707120 -0.182409 0.195(11) Uani 1 1 d D U . . .
S1 S 0.502750 0.336810 0.487379 0.107(2) Uani 1 1 d D U . . .
S2 S 0.342313 0.517228 0.713834 0.107(3) Uani 1 1 d D U . . .
S3 S 0.659002 0.518404 0.256259 0.117(4) Uani 1 1 d D U . . .
O1 O 0.241134 0.439984 0.842554 0.159(9) Uani 1 1 d D U . . .
O2 O 0.755588 0.423859 0.136736 0.156(9) Uani 1 1 d D U . . .
C1A C 0.498560 0.762366 0.635780 0.160(8) Uani 1 1 d D U . . .
H1AA H 0.458273 0.793018 0.670834 0.191 Uiso 1 1 calc R U . . .
H1AB H 0.515096 0.799040 0.582785 0.191 Uiso 1 1 calc DR U . . .
C2A C 0.584447 0.741644 0.721803 0.200(9) Uani 1 1 d D U . . .
H2A H 0.577808 0.684252 0.743396 0.240 Uiso 1 1 calc R U . . .
C3A C 0.667352 0.743726 0.673554 0.214(11) Uani 1 1 d D U . . .
H3AA H 0.719315 0.717457 0.724439 0.256 Uiso 1 1 calc R U . . .
H3AB H 0.653514 0.712556 0.605285 0.256 Uiso 1 1 calc R U . . .
C4A C 0.692497 0.828011 0.652039 0.230(15) Uani 1 1 d D U . . .
H4AA H 0.745083 0.826882 0.621636 0.345 Uiso 1 1 calc R U . . .
H4AB H 0.641594 0.853865 0.600611 0.345 Uiso 1 1 calc DR U . . .
H4AC H 0.707364 0.858763 0.719708 0.345 Uiso 1 1 calc R U . . .
C5A C 0.601539 0.791359 0.823888 0.236(10) Uani 1 1 d D U . . .
H5AA H 0.667421 0.799999 0.851803 0.283 Uiso 1 1 calc R U . . .
H5AB H 0.580321 0.760738 0.879135 0.283 Uiso 1 1 calc R U . . .
C6A C 0.553837 0.874066 0.806663 0.266(12) Uani 1 1 d D U . . .
H6AA H 0.494030 0.869491 0.822524 0.319 Uiso 1 1 calc R U . . .
H6AB H 0.543982 0.890543 0.730232 0.319 Uiso 1 1 calc R U . . .
C7A C 0.610470 0.939068 0.880195 0.287(14) Uani 1 1 d D U . . .
H7AA H 0.673439 0.919659 0.907109 0.345 Uiso 1 1 calc R U . . .
H7AB H 0.611561 0.989048 0.837903 0.345 Uiso 1 1 calc R U . . .
C8A C 0.571481 0.958171 0.976073 0.32(2) Uani 1 1 d D U . . .
H8AA H 0.608683 0.999588 1.021433 0.473 Uiso 1 1 calc R U . . .
H8AB H 0.509485 0.978239 0.949537 0.473 Uiso 1 1 calc R U . . .
H8AC H 0.571298 0.908924 1.018670 0.473 Uiso 1 1 calc R U . . .
C1B C 0.519813 0.768629 0.359227 0.142(7) Uani 1 1 d D U . . .
H1BA H 0.573653 0.803568 0.366922 0.170 Uiso 1 1 calc R U . . .
H1BB H 0.490286 0.784366 0.416497 0.170 Uiso 1 1 calc R U . . .
C2B C 0.455026 0.785901 0.250848 0.176(8) Uani 1 1 d D U . . .
H2B H 0.473175 0.754874 0.192743 0.211 Uiso 1 1 calc R U . . .
C3B C 0.358997 0.759230 0.258060 0.187(10) Uani 1 1 d D U . . .
H3BA H 0.353760 0.765388 0.333080 0.225 Uiso 1 1 calc R U . . .
H3BB H 0.312511 0.793736 0.210509 0.225 Uiso 1 1 calc R U . . .
C4B C 0.344929 0.675377 0.224855 0.196(14) Uani 1 1 d D U . . .
H4BA H 0.284691 0.658087 0.229139 0.294 Uiso 1 1 calc R U . . .
H4BB H 0.349725 0.669794 0.150375 0.294 Uiso 1 1 calc R U . . .
H4BC H 0.390855 0.641528 0.272590 0.294 Uiso 1 1 calc R U . . .
C5B C 0.444191 0.875099 0.221329 0.202(10) Uani 1 1 d D U . . .
H5BA H 0.503995 0.901997 0.239654 0.242 Uiso 1 1 calc R U . . .
H5BB H 0.405670 0.901781 0.262541 0.242 Uiso 1 1 calc R U . . .
C6B C 0.399960 0.882687 0.098404 0.227(11) Uani 1 1 d D U . . .
H6BA H 0.438162 0.855406 0.057294 0.272 Uiso 1 1 calc R U . . .
H6BB H 0.339907 0.856240 0.080286 0.272 Uiso 1 1 calc R U . . .
C7B C 0.389694 0.973133 0.067557 0.247(13) Uani 1 1 d D U . . .
H7BA H 0.356975 1.001440 0.114215 0.296 Uiso 1 1 calc R U . . .
H7BB H 0.450184 0.998174 0.078977 0.296 Uiso 1 1 calc R U . . .
C8B C 0.337797 0.982083 -0.050225 0.296(18) Uani 1 1 d D U . . .
H8BA H 0.331550 1.039643 -0.069211 0.444 Uiso 1 1 calc R U . . .
H8BB H 0.370719 0.954555 -0.096240 0.444 Uiso 1 1 calc R U . . .
H8BC H 0.277701 0.957814 -0.061075 0.444 Uiso 1 1 calc R U . . .
O1C O 0.347968 0.758656 0.758282 0.153(7) Uani 1 1 d D U . . .
C1C C 0.260130 0.781526 0.694121 0.192(9) Uani 1 1 d D U . . .
H1CA H 0.211631 0.754561 0.719605 0.230 Uiso 1 1 calc R U . . .
H1CB H 0.252843 0.768474 0.616947 0.230 Uiso 1 1 calc R U . . .
C2C C 0.260081 0.872673 0.712368 0.226(10) Uani 1 1 d D U . . .
H2CA H 0.302635 0.898351 0.675788 0.272 Uiso 1 1 calc R U . . .
H2CB H 0.282201 0.883742 0.790654 0.272 Uiso 1 1 calc R U . . .
C3C C 0.166154 0.911418 0.670264 0.261(12) Uani 1 1 d D U . . .
H3CA H 0.129796 0.902147 0.722898 0.313 Uiso 1 1 calc R U . . .
H3CB H 0.134456 0.885659 0.601165 0.313 Uiso 1 1 calc R U . . .
C4C C 0.174863 1.003109 0.652966 0.289(13) Uani 1 1 d D U . . .
H4CA H 0.182749 1.012790 0.579670 0.347 Uiso 1 1 calc R U . . .
H4CB H 0.229172 1.023926 0.705893 0.347 Uiso 1 1 calc R U . . .
C5C C 0.090568 1.049440 0.666086 0.304(15) Uani 1 1 d D U . . .
H5CA H 0.074021 1.091624 0.609566 0.365 Uiso 1 1 calc R U . . .
H5CB H 0.039081 1.011464 0.656602 0.365 Uiso 1 1 calc R U . . .
C6C C 0.108623 1.088998 0.777482 0.33(2) Uani 1 1 d D U . . .
H6CA H 0.054377 1.117965 0.783966 0.500 Uiso 1 1 calc R U . . .
H6CB H 0.124083 1.047161 0.833424 0.500 Uiso 1 1 calc R U . . .
H6CC H 0.158980 1.127221 0.786448 0.500 Uiso 1 1 calc R U . . .
O1D O 0.658546 0.757172 0.220613 0.155(7) Uani 1 1 d D U . . .
C1D C 0.723411 0.807805 0.291800 0.184(9) Uani 1 1 d D U . . .
H1DA H 0.785911 0.789146 0.297353 0.221 Uiso 1 1 calc R U . . .
H1DB H 0.712876 0.809381 0.364855 0.221 Uiso 1 1 calc R U . . .
C2D C 0.705909 0.889970 0.236721 0.219(10) Uani 1 1 d D U . . .
H2DA H 0.650995 0.913402 0.252129 0.263 Uiso 1 1 calc R U . . .
H2DB H 0.692802 0.881516 0.157725 0.263 Uiso 1 1 calc R U . . .
C3D C 0.782614 0.952011 0.269403 0.253(12) Uani 1 1 d D U . . .
H3DA H 0.756022 1.006595 0.269957 0.304 Uiso 1 1 calc R U . . .
H3DB H 0.817756 0.952026 0.214399 0.304 Uiso 1 1 calc R U . . .
C4D C 0.847209 0.935422 0.380787 0.275(13) Uani 1 1 d D U . . .
H4DA H 0.855256 0.876271 0.391531 0.329 Uiso 1 1 calc R U . . .
H4DB H 0.820435 0.956781 0.437836 0.329 Uiso 1 1 calc R U . . .
C5D C 0.940858 0.975793 0.390925 0.292(15) Uani 1 1 d D U . . .
H5DA H 0.988172 0.944540 0.442318 0.350 Uiso 1 1 calc R U . . .
H5DB H 0.955098 0.975050 0.319789 0.350 Uiso 1 1 calc R U . . .
C6D C 0.941101 1.062674 0.430101 0.31(2) Uani 1 1 d D U . . .
H6DA H 1.000627 1.086856 0.435878 0.464 Uiso 1 1 calc R U . . .
H6DB H 0.894900 1.093826 0.378654 0.464 Uiso 1 1 calc R U . . .
H6DC H 0.927933 1.063354 0.501029 0.464 Uiso 1 1 calc R U . . .


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
C1 N1 1.3392 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 N2 1.3329 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C7 1.5050 . ?
C4 C5 1.3900 . ?
C4 N3 1.5293 . ?
C5 C6 1.3900 . ?
C5 N6 1.4781 . ?
C6 C24 1.4196 . ?
C7 C8 1.3920 . ?
C7 S2 1.6860 . ?
C8 C9 1.4118 . ?
C8 N3 1.4604 . ?
C9 C10 1.4008 . ?
C9 O1C 1.4159 . ?
C10 C11 1.5183 . ?
C10 S2 1.6901 . ?
C11 C12 1.3179 . ?
C12 C14 1.4791 . ?
C12 C13 1.5410 . ?
C13 C15 1.3467 . ?
C13 C18 1.5634 . ?
C14 O1 1.2029 . ?
C14 C19 1.5146 . ?
C15 C17 1.5412 . ?
C15 C16 1.5417 . ?
C16 N4 1.1030 . ?
C17 N5 1.1022 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 F2 1.1824 . ?
C21 C22 1.3900 . ?
C22 F1 1.1876 . ?
C22 C23 1.3900 . ?
C24 C25 1.4112 . ?
C24 S3 1.6913 . ?
C25 N6 1.2456 . ?
C25 C26 1.3908 . ?
C26 C27 1.3880 . ?
C26 O1D 1.4039 . ?
C27 C28 1.5334 . ?
C27 S3 1.6786 . ?
C28 C29 1.3291 . ?
C29 C31 1.4719 . ?
C29 C30 1.5138 . ?
C30 C32 1.3586 . ?
C30 C35 1.5448 . ?
C31 O2 1.2117 . ?
C31 C36 1.4857 . ?
C32 C34 1.5414 . ?
C32 C33 1.5420 . ?
C33 N7 1.1023 . ?
C34 N8 1.1016 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 F3 1.2965 . ?
C38 C39 1.3900 . ?
C39 F4 1.3074 . ?
C39 C40 1.3900 . ?
N1 S1 1.6453 . ?
N2 S1 1.6398 . ?
N3 C1A 1.4842 . ?
N6 C1B 1.4461 . ?
C1A C2A 1.5223 . ?
C2A C5A 1.5094 . ?
C2A C3A 1.5476 . ?
C3A C4A 1.4889 . ?
C5A C6A 1.5380 . ?
C6A C7A 1.5405 . ?
C7A C8A 1.5298 . ?
C1B C2B 1.5123 . ?
C2B C5B 1.5196 . ?
C2B C3B 1.5595 . ?
C3B C4B 1.4488 . ?
C5B C6B 1.5518 . ?
C6B C7B 1.5431 . ?
C7B C8B 1.5218 . ?
O1C C1C 1.4350 . ?
C1C C2C 1.5237 . ?
C2C C3C 1.5394 . ?
C3C C4C 1.5414 . ?
C4C C5C 1.5457 . ?
C5C C6C 1.5291 . ?
O1D C1D 1.4328 . ?
C1D C2D 1.5215 . ?
C2D C3D 1.5335 . ?
C3D C4D 1.5382 . ?
C4D C5D 1.5557 . ?
C5D C6D 1.5201 . ?

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
N1 C1 C2 116.3 . . ?
N1 C1 C6 123.6 . . ?
C2 C1 C6 120.0 . . ?
N2 C2 C1 112.5 . . ?
N2 C2 C3 126.6 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 107.1 . . ?
C2 C3 C7 132.9 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 N3 110.4 . . ?
C5 C4 N3 129.2 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N6 130.0 . . ?
C6 C5 N6 109.6 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C24 103.5 . . ?
C1 C6 C24 136.5 . . ?
C8 C7 C3 107.3 . . ?
C8 C7 S2 118.7 . . ?
C3 C7 S2 133.9 . . ?
C7 C8 C9 108.5 . . ?
C7 C8 N3 112.5 . . ?
C9 C8 N3 138.9 . . ?
C10 C9 C8 108.4 . . ?
C10 C9 O1C 128.6 . . ?
C8 C9 O1C 121.7 . . ?
C9 C10 C11 114.8 . . ?
C9 C10 S2 118.3 . . ?
C11 C10 S2 126.8 . . ?
C12 C11 C10 136.6 . . ?
C11 C12 C14 124.9 . . ?
C11 C12 C13 126.7 . . ?
C14 C12 C13 107.9 . . ?
C15 C13 C12 123.4 . . ?
C15 C13 C18 132.3 . . ?
C12 C13 C18 104.4 . . ?
O1 C14 C12 130.8 . . ?
O1 C14 C19 121.4 . . ?
C12 C14 C19 107.8 . . ?
C13 C15 C17 120.1 . . ?
C13 C15 C16 132.0 . . ?
C17 C15 C16 97.3 . . ?
N4 C16 C15 172.1 . . ?
N5 C17 C15 173.1 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C13 109.6 . . ?
C23 C18 C13 129.8 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C14 110.3 . . ?
C20 C19 C14 128.9 . . ?
C19 C20 C21 120.0 . . ?
F2 C21 C22 120.1 . . ?
F2 C21 C20 119.6 . . ?
C22 C21 C20 120.0 . . ?
F1 C22 C21 120.0 . . ?
F1 C22 C23 119.6 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C25 C24 C6 107.5 . . ?
C25 C24 S3 117.0 . . ?
C6 C24 S3 135.2 . . ?
N6 C25 C26 137.9 . . ?
N6 C25 C24 113.5 . . ?
C26 C25 C24 108.5 . . ?
C27 C26 C25 109.7 . . ?
C27 C26 O1D 124.2 . . ?
C25 C26 O1D 125.7 . . ?
C26 C27 C28 127.5 . . ?
C26 C27 S3 117.8 . . ?
C28 C27 S3 114.3 . . ?
C29 C28 C27 144.9 . . ?
C28 C29 C31 125.9 . . ?
C28 C29 C30 126.2 . . ?
C31 C29 C30 108.0 . . ?
C32 C30 C29 129.5 . . ?
C32 C30 C35 125.8 . . ?
C29 C30 C35 104.7 . . ?
O2 C31 C29 130.4 . . ?
O2 C31 C36 122.5 . . ?
C29 C31 C36 107.0 . . ?
C30 C32 C34 130.1 . . ?
C30 C32 C33 130.4 . . ?
C34 C32 C33 97.8 . . ?
N7 C33 C32 171.8 . . ?
N8 C34 C32 173.1 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C30 108.3 . . ?
C40 C35 C30 129.4 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C31 111.2 . . ?
C37 C36 C31 127.4 . . ?
C36 C37 C38 120.0 . . ?
F3 C38 C39 120.2 . . ?
F3 C38 C37 119.3 . . ?
C39 C38 C37 120.0 . . ?
F4 C39 C38 119.0 . . ?
F4 C39 C40 118.8 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C1 N1 S1 104.7 . . ?
C2 N2 S1 107.1 . . ?
C8 N3 C1A 108.2 . . ?
C8 N3 C4 102.3 . . ?
C1A N3 C4 131.1 . . ?
C25 N6 C1B 120.7 . . ?
C25 N6 C5 105.5 . . ?
C1B N6 C5 132.9 . . ?
N2 S1 N1 98.8 . . ?
C7 S2 C10 85.7 . . ?
C27 S3 C24 86.4 . . ?
N3 C1A C2A 117.2 . . ?
C5A C2A C1A 115.5 . . ?
C5A C2A C3A 110.9 . . ?
C1A C2A C3A 110.5 . . ?
C4A C3A C2A 111.8 . . ?
C2A C5A C6A 112.9 . . ?
C5A C6A C7A 111.1 . . ?
C8A C7A C6A 111.1 . . ?
N6 C1B C2B 115.8 . . ?
C1B C2B C5B 114.6 . . ?
C1B C2B C3B 107.4 . . ?
C5B C2B C3B 104.1 . . ?
C4B C3B C2B 108.9 . . ?
C2B C5B C6B 108.8 . . ?
C7B C6B C5B 109.1 . . ?
C8B C7B C6B 109.9 . . ?
C9 O1C C1C 97.7 . . ?
O1C C1C C2C 102.1 . . ?
C1C C2C C3C 113.2 . . ?
C2C C3C C4C 110.6 . . ?
C3C C4C C5C 111.4 . . ?
C6C C5C C4C 110.9 . . ?
C26 O1D C1D 121.7 . . ?
O1D C1D C2D 102.4 . . ?
C1D C2D C3D 116.0 . . ?
C2D C3D C4D 113.5 . . ?
C3D C4D C5D 111.1 . . ?
C6D C5D C4D 110.9 . . ?

####################################################################### 
# 
# 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_20230404_fd_btpos_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2254615'
loop_
_audit_author_name
_audit_author_address
'yuzhong chen'
;Fudan University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C75 H76 F4 N8 O4 S4'
_chemical_formula_moiety         ?
_chemical_formula_weight         1357.67
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.8827(7)
_cell_length_b                   16.3666(9)
_cell_length_c                   18.0937(11)
_cell_angle_alpha                103.449(5)
_cell_angle_beta                 104.665(4)
_cell_angle_gamma                107.099(4)
_cell_volume                     3585.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5994
_cell_measurement_theta_min      2.676
_cell_measurement_theta_max      59.0375
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            33510
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         61.330
_diffrn_reflns_theta_full        61.330
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10965
_reflns_number_gt                5734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10965
_refine_ls_number_parameters     851
_refine_ls_number_restraints     1049
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1082
_refine_ls_wR_factor_ref         0.2834
_refine_ls_wR_factor_gt          0.2528
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'

_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_
_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
N1 N 0.7162(5) 0.8893(4) 0.6682(4) 0.0545(15) Uani 1 1 d . U . . .
N2 N 0.5658(5) 0.8022(4) 0.7055(4) 0.0571(15) Uani 1 1 d . U . . .
C1 C 0.6231(3) 0.8360(3) 0.6031(2) 0.0469(15) Uani 1 1 d G U . . .
C2 C 0.5425(4) 0.7840(3) 0.6242(2) 0.0507(16) Uani 1 1 d G U . . .
C3 C 0.4478(3) 0.7207(3) 0.5642(3) 0.0476(15) Uani 1 1 d G U . . .
C4 C 0.4338(3) 0.7094(3) 0.4832(2) 0.0491(16) Uani 1 1 d G U . . .
C5 C 0.5144(4) 0.7614(3) 0.4620(2) 0.0504(16) Uani 1 1 d G U . . .
C6 C 0.6091(3) 0.8247(3) 0.5220(3) 0.0475(15) Uani 1 1 d G U . . .
N3 N -0.1367(6) 0.2836(5) 0.6271(5) 0.0685(19) Uani 1 1 d . U . . .
N4 N -0.4191(6) 0.0604(5) 0.4646(5) 0.083(2) Uani 1 1 d . U . . .
N5 N 1.1027(7) 1.2000(6) 0.2313(6) 0.099(3) Uani 1 1 d . U . . .
N6 N 0.8172(8) 0.9793(7) 0.1820(6) 0.109(3) Uani 1 1 d . U . . .
N7 N 0.5239(5) 0.7686(4) 0.3848(4) 0.0511(14) Uani 1 1 d . U . . .
N8 N 0.3319(4) 0.6339(4) 0.4363(4) 0.0478(13) Uani 1 1 d . U . . .
O1 O -0.0821(4) 0.3099(4) 0.3007(3) 0.0731(16) Uani 1 1 d . U . . .
O2 O 0.9770(4) 1.1039(4) 0.5612(4) 0.0673(15) Uani 1 1 d . U . . .
O3 O 0.0951(4) 0.4441(3) 0.6303(3) 0.0578(13) Uani 1 1 d . U . . .
O4 O 0.6467(4) 0.8639(4) 0.2793(3) 0.0643(14) Uani 1 1 d . U . . .
C7 C 0.3570(6) 0.6572(5) 0.5690(5) 0.0499(16) Uani 1 1 d . U . . .
C8 C 0.2887(6) 0.6048(5) 0.4918(5) 0.0503(16) Uani 1 1 d . U . . .
C9 C 0.1974(5) 0.5346(5) 0.4887(5) 0.0495(16) Uani 1 1 d . U . . .
C10 C 0.2021(5) 0.5373(5) 0.5670(5) 0.0502(16) Uani 1 1 d . U . . .
C11 C 0.1162(6) 0.4656(5) 0.5668(5) 0.0546(16) Uani 1 1 d . U . . .
C12 C 0.0455(6) 0.4109(5) 0.4883(5) 0.0524(16) Uani 1 1 d . U . . .
C13 C -0.0464(6) 0.3374(5) 0.4781(5) 0.0528(17) Uani 1 1 d . U . . .
H13 H -0.052675 0.331582 0.527879 0.063 Uiso 1 1 calc R U . . .
C14 C -0.1302(6) 0.2715(5) 0.4104(5) 0.0543(17) Uani 1 1 d . U . . .
C15 C -0.2220(6) 0.2000(5) 0.4120(5) 0.0528(16) Uani 1 1 d . U . . .
C16 C -0.2885(6) 0.1459(5) 0.3269(5) 0.0590(18) Uani 1 1 d . U . . .
C17 C -0.2414(6) 0.1820(5) 0.2763(5) 0.0639(19) Uani 1 1 d . U . . .
C18 C -0.1423(6) 0.2612(5) 0.3272(5) 0.0603(18) Uani 1 1 d . U . . .
C19 C -0.2866(7) 0.1470(6) 0.1928(6) 0.082(2) Uani 1 1 d . U . . .
H19 H -0.253985 0.171907 0.158675 0.098 Uiso 1 1 calc R U . . .
C20 C -0.3830(8) 0.0731(7) 0.1623(6) 0.089(3) Uani 1 1 d . U . . .
C21 C -0.4300(7) 0.0375(6) 0.2111(6) 0.082(2) Uani 1 1 d . U . . .
C22 C -0.3854(6) 0.0711(5) 0.2922(6) 0.070(2) Uani 1 1 d . U . . .
H22 H -0.418914 0.044554 0.325146 0.084 Uiso 1 1 calc R U . . .
C23 C -0.2458(6) 0.1858(5) 0.4786(5) 0.0568(17) Uani 1 1 d . U . . .
C24 C -0.1828(6) 0.2401(6) 0.5605(6) 0.0570(19) Uani 1 1 d . U . . .
C25 C -0.3414(7) 0.1160(6) 0.4697(6) 0.066(2) Uani 1 1 d . U . . .
C26 C 0.6744(5) 0.8728(4) 0.4858(5) 0.0479(15) Uani 1 1 d . U . . .
C27 C 0.6225(6) 0.8379(5) 0.4028(5) 0.0502(16) Uani 1 1 d . U . . .
C28 C 0.6802(6) 0.8824(5) 0.3614(5) 0.0536(16) Uani 1 1 d . U . . .
C29 C 0.7768(6) 0.9525(5) 0.4140(5) 0.0524(16) Uani 1 1 d . U . . .
C30 C 0.8454(6) 1.0065(5) 0.3826(5) 0.0553(17) Uani 1 1 d . U . . .
H30 H 0.818968 0.989132 0.325226 0.066 Uiso 1 1 calc R U . . .
C31 C 0.9425(6) 1.0789(5) 0.4186(5) 0.0567(17) Uani 1 1 d . U . . .
C32 C 1.0006(6) 1.1244(5) 0.5060(6) 0.0563(17) Uani 1 1 d . U . . .
C33 C 1.0963(6) 1.2003(5) 0.5151(6) 0.0578(17) Uani 1 1 d . U . . .
C34 C 1.0994(6) 1.2015(5) 0.4388(6) 0.0628(18) Uani 1 1 d . U . . .
C35 C 1.1856(6) 1.2690(6) 0.4335(6) 0.067(2) Uani 1 1 d . U . . .
H35 H 1.190349 1.272434 0.382784 0.081 Uiso 1 1 calc R U . . .
C36 C 1.2613(7) 1.3285(6) 0.5044(7) 0.074(2) Uani 1 1 d . U . . .
C37 C 1.2577(7) 1.3273(6) 0.5795(7) 0.074(2) Uani 1 1 d . U . . .
C38 C 1.1742(6) 1.2615(5) 0.5872(6) 0.068(2) Uani 1 1 d . U . . .
H38 H 1.170885 1.258918 0.638460 0.081 Uiso 1 1 calc R U . . .
C39 C 1.0039(6) 1.1262(5) 0.3748(6) 0.0637(18) Uani 1 1 d . U . . .
C40 C 0.9832(7) 1.1080(6) 0.2953(6) 0.072(2) Uani 1 1 d . U . . .
C41 C 1.0503(8) 1.1604(7) 0.2612(6) 0.080(2) Uani 1 1 d . U . . .
C42 C 0.8899(9) 1.0355(8) 0.2333(7) 0.085(3) Uani 1 1 d . U . . .
F1 F -0.4316(5) 0.0350(5) 0.0805(4) 0.125(2) Uani 1 1 d . U . . .
F2 F -0.5238(4) -0.0351(4) 0.1744(4) 0.1063(19) Uani 1 1 d . U . . .
F3 F 1.3376(4) 1.3900(3) 0.6479(4) 0.0898(16) Uani 1 1 d . U . . .
F4 F 1.3474(4) 1.3953(3) 0.5037(4) 0.0985(18) Uani 1 1 d . U . . .
S1 S 0.68950(16) 0.87572(14) 0.74821(13) 0.0629(6) Uani 1 1 d . U . . .
S2 S 0.31542(15) 0.62524(13) 0.64389(12) 0.0548(5) Uani 1 1 d . U . . .
S3 S 0.08912(14) 0.44832(12) 0.41476(12) 0.0531(5) Uani 1 1 d . U . . .
S4 S 0.79510(14) 0.96206(12) 0.51646(12) 0.0517(5) Uani 1 1 d . U . . .
C1A C 0.1599(6) 0.5035(5) 0.7108(5) 0.0656(19) Uani 1 1 d D U . . .
H1AA H 0.160175 0.565316 0.717086 0.079 Uiso 1 1 calc R U . . .
H1AB H 0.234735 0.506582 0.722717 0.079 Uiso 1 1 calc R U . . .
C2A C 0.1119(7) 0.4659(5) 0.7676(5) 0.071(2) Uani 1 1 d D U . . .
H2AA H 0.037375 0.463774 0.754445 0.086 Uiso 1 1 calc R U . . .
H2AB H 0.153221 0.508079 0.823572 0.086 Uiso 1 1 calc R U . . .
C3A C 0.1102(7) 0.3723(5) 0.7649(5) 0.072(2) Uani 1 1 d D U . . .
H3AA H 0.071855 0.330601 0.708430 0.087 Uiso 1 1 calc R U . . .
H3AB H 0.184981 0.374971 0.780751 0.087 Uiso 1 1 calc R U . . .
C4A C 0.0574(8) 0.3338(5) 0.8189(6) 0.085(2) Uani 1 1 d D U . . .
H4AA H -0.013017 0.340231 0.808823 0.102 Uiso 1 1 calc R U . . .
H4AB H 0.102181 0.370749 0.875957 0.102 Uiso 1 1 calc R U . . .
C5A C 0.0397(9) 0.2354(5) 0.8089(6) 0.095(2) Uani 1 1 d D U . . .
H5AA H -0.007632 0.197808 0.752606 0.114 Uiso 1 1 calc R U . . .
H5AB H 0.109592 0.228171 0.817257 0.114 Uiso 1 1 calc R U . . .
C6A C -0.0096(10) 0.2004(5) 0.8662(7) 0.114(3) Uani 1 1 d D U . . .
H6AA H 0.038686 0.237698 0.922372 0.137 Uiso 1 1 calc R U . . .
H6AB H -0.078374 0.209557 0.858712 0.137 Uiso 1 1 calc R U . . .
C7A C -0.0311(11) 0.1023(6) 0.8575(7) 0.146(4) Uani 1 1 d D U . . .
H7AA H 0.035187 0.090971 0.857990 0.176 Uiso 1 1 calc R U . . .
H7AB H -0.087082 0.064327 0.804134 0.176 Uiso 1 1 calc R U . . .
C8A C -0.0672(11) 0.0724(9) 0.9224(8) 0.186(5) Uani 1 1 d D U . . .
H8AA H -0.076746 0.007848 0.911924 0.224 Uiso 1 1 calc R U . . .
H8AB H -0.008870 0.107585 0.975288 0.224 Uiso 1 1 calc R U . . .
C9A C -0.1682(11) 0.0821(10) 0.9295(9) 0.207(6) Uani 1 1 d D U . . .
H9AA H -0.226444 0.047146 0.876548 0.249 Uiso 1 1 calc R U . . .
H9AB H -0.158522 0.146654 0.940279 0.249 Uiso 1 1 calc R U . . .
C10A C -0.2049(14) 0.0518(9) 0.9939(8) 0.229(6) Uani 1 1 d D U . . .
H10A H -0.140358 0.066040 1.040922 0.275 Uiso 1 1 calc R U . . .
H10B H -0.245353 0.088286 1.012097 0.275 Uiso 1 1 calc R U . . .
C11A C -0.2733(19) -0.0460(10) 0.9699(11) 0.265(10) Uani 1 1 d D U . . .
H11A H -0.333318 -0.063219 0.919623 0.397 Uiso 1 1 calc R U . . .
H11B H -0.301312 -0.056271 1.012918 0.397 Uiso 1 1 calc R U . . .
H11C H -0.230198 -0.082872 0.961450 0.397 Uiso 1 1 calc R U . . .
C1B C 0.6770(8) 0.7931(8) 0.2373(5) 0.096(3) Uani 1 1 d D U . . .
H1BA H 0.648378 0.737371 0.250376 0.115 Uiso 1 1 calc R U . . .
H1BB H 0.756225 0.813180 0.255516 0.115 Uiso 1 1 calc R U . . .
C2B C 0.6328(10) 0.7736(11) 0.1480(5) 0.151(4) Uani 1 1 d D U . . .
H2BA H 0.679231 0.823594 0.135763 0.181 Uiso 1 1 calc R U . . .
H2BB H 0.642763 0.717999 0.121650 0.181 Uiso 1 1 calc R U . . .
C3B C 0.5205(11) 0.7611(14) 0.1065(7) 0.215(6) Uani 1 1 d D U . . .
H3BA H 0.509008 0.817777 0.127248 0.258 Uiso 1 1 calc R U . . .
H3BB H 0.471086 0.712380 0.118131 0.258 Uiso 1 1 calc R U . . .
C4B C 0.4956(13) 0.7365(15) 0.0152(7) 0.248(6) Uani 1 1 d D U . . .
H4B1 H 0.546052 0.785539 0.004652 0.298 Uiso 1 1 calc R U . . .
H4B2 H 0.508911 0.680531 -0.004368 0.298 Uiso 1 1 calc R U . . .
C5B C 0.3822(13) 0.7218(16) -0.0329(8) 0.265(7) Uani 1 1 d D U . . .
H5B1 H 0.331324 0.674392 -0.021003 0.318 Uiso 1 1 calc R U . . .
H5B2 H 0.369639 0.778522 -0.015559 0.318 Uiso 1 1 calc R U . . .
C6B C 0.3598(16) 0.6936(14) -0.1231(8) 0.250(9) Uani 1 1 d D U . . .
H6B1 H 0.414089 0.737301 -0.134866 0.374 Uiso 1 1 calc R U . . .
H6B2 H 0.288419 0.691752 -0.150978 0.374 Uiso 1 1 calc R U . . .
H6B3 H 0.362387 0.633312 -0.141997 0.374 Uiso 1 1 calc R U . . .
C1C C 0.4479(5) 0.7350(5) 0.3006(5) 0.0604(19) Uani 1 1 d D U . . .
H1CA H 0.412942 0.668153 0.283002 0.073 Uiso 1 1 calc DR U . . .
H1CB H 0.488189 0.750033 0.264467 0.073 Uiso 1 1 calc R U . . .
C2C C 0.3624(8) 0.7758(6) 0.2926(5) 0.105(3) Uani 1 1 d D U . . .
H2C H 0.316406 0.748342 0.321818 0.125 Uiso 1 1 calc R U . . .
C3C C 0.3989(8) 0.8716(6) 0.3316(7) 0.110(3) Uani 1 1 d D U . . .
H3C1 H 0.454159 0.901185 0.310659 0.132 Uiso 1 1 calc R U . . .
H3C2 H 0.435230 0.884734 0.390018 0.132 Uiso 1 1 calc R U . . .
C4C C 0.3189(8) 0.9173(6) 0.3240(7) 0.094(3) Uani 1 1 d D U . . .
H4CA H 0.289328 0.913509 0.267486 0.140 Uiso 1 1 calc R U . . .
H4CB H 0.354700 0.981134 0.358400 0.140 Uiso 1 1 calc R U . . .
H4CC H 0.260563 0.887122 0.341199 0.140 Uiso 1 1 calc R U . . .
C5C C 0.2872(10) 0.7432(8) 0.2046(6) 0.140(4) Uani 1 1 d D U . . .
H5CA H 0.224465 0.759738 0.205974 0.168 Uiso 1 1 calc R U . . .
H5CB H 0.325280 0.780446 0.177201 0.168 Uiso 1 1 calc R U . . .
C6C C 0.2471(13) 0.6550(9) 0.1544(7) 0.187(5) Uani 1 1 d D U . . .
H6CA H 0.202141 0.616404 0.177159 0.224 Uiso 1 1 calc R U . . .
H6CB H 0.307832 0.635334 0.153199 0.224 Uiso 1 1 calc R U . . .
C7C C 0.1797(14) 0.6397(10) 0.0670(7) 0.204(6) Uani 1 1 d D U . . .
H7CA H 0.224652 0.674729 0.041849 0.244 Uiso 1 1 calc R U . . .
H7CB H 0.119467 0.660406 0.066939 0.244 Uiso 1 1 calc R U . . .
C8C C 0.1347(17) 0.5354(11) 0.0174(10) 0.262(10) Uani 1 1 d D U . . .
H8C1 H 0.190618 0.520145 0.000293 0.393 Uiso 1 1 calc R U . . .
H8C2 H 0.072361 0.521051 -0.030519 0.393 Uiso 1 1 calc R U . . .
H8C3 H 0.113075 0.500171 0.051455 0.393 Uiso 1 1 calc R U . . .
C1D C 0.2747(6) 0.5804(5) 0.3515(5) 0.0604(19) Uani 1 1 d D U . . .
H1DA H 0.288359 0.620348 0.318621 0.073 Uiso 1 1 calc DR U . . .
H1DB H 0.196712 0.557867 0.341999 0.073 Uiso 1 1 calc R U . . .
C2D C 0.3048(8) 0.5012(7) 0.3223(5) 0.113(3) Uani 1 1 d D U . . .
H2D H 0.267008 0.460204 0.347875 0.135 Uiso 1 1 calc R U . . .
C3D C 0.4104(8) 0.5015(8) 0.3543(7) 0.148(4) Uani 1 1 d D U . . .
H3D1 H 0.438678 0.536092 0.412909 0.178 Uiso 1 1 calc R U . . .
H3D2 H 0.455865 0.536544 0.329401 0.178 Uiso 1 1 calc R U . . .
C4D C 0.4286(9) 0.4146(7) 0.3453(7) 0.107(3) Uani 1 1 d D U . . .
H4DA H 0.395272 0.375785 0.288386 0.160 Uiso 1 1 calc R U . . .
H4DB H 0.396597 0.383519 0.378478 0.160 Uiso 1 1 calc R U . . .
H4DC H 0.505964 0.427565 0.363262 0.160 Uiso 1 1 calc R U . . .
C5D C 0.2390(8) 0.4455(8) 0.2334(5) 0.115(3) Uani 1 1 d D U . . .
H5DA H 0.260713 0.482961 0.200258 0.139 Uiso 1 1 calc R U . . .
H5DB H 0.259580 0.392498 0.219337 0.139 Uiso 1 1 calc R U . . .
C6D C 0.1262(9) 0.4135(8) 0.2099(6) 0.117(3) Uani 1 1 d D U . . .
H6DA H 0.104455 0.466441 0.218203 0.141 Uiso 1 1 calc R U . . .
H6DB H 0.104314 0.380910 0.246279 0.141 Uiso 1 1 calc R U . . .
C7D C 0.0646(10) 0.3507(8) 0.1225(6) 0.130(4) Uani 1 1 d D U . . .
H7DA H 0.093608 0.302657 0.110572 0.156 Uiso 1 1 calc R U . . .
H7DB H 0.074555 0.385731 0.085311 0.156 Uiso 1 1 calc R U . . .
C8D C -0.0581(11) 0.3063(9) 0.1077(8) 0.155(5) Uani 1 1 d D U . . .
H8DA H -0.096179 0.268085 0.050862 0.232 Uiso 1 1 calc R U . . .
H8DB H -0.086606 0.353874 0.120555 0.232 Uiso 1 1 calc R U . . .
H8DC H -0.068315 0.269098 0.142558 0.232 Uiso 1 1 calc R U . . .


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
N1 C1 1.381(7) . ?
N1 S1 1.629(7) . ?
N2 C2 1.362(7) . ?
N2 S1 1.635(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C7 1.415(8) . ?
C4 C5 1.3900 . ?
C4 N8 1.458(6) . ?
C5 C6 1.3900 . ?
C5 N7 1.465(7) . ?
C6 C26 1.411(8) . ?
N3 C24 1.146(10) . ?
N4 C25 1.155(10) . ?
N5 C41 1.153(11) . ?
N6 C42 1.144(12) . ?
N7 C27 1.398(9) . ?
N7 C1C 1.480(9) . ?
N8 C8 1.398(9) . ?
N8 C1D 1.450(9) . ?
O1 C18 1.245(9) . ?
O2 C32 1.215(9) . ?
O3 C11 1.352(9) . ?
O3 C1A 1.427(9) . ?
O4 C28 1.369(9) . ?
O4 C1B 1.461(10) . ?
C7 C8 1.371(10) . ?
C7 S2 1.730(8) . ?
C8 C9 1.417(10) . ?
C9 C10 1.392(10) . ?
C9 S3 1.702(7) . ?
C10 C11 1.406(10) . ?
C10 S2 1.763(7) . ?
C11 C12 1.403(11) . ?
C12 C13 1.409(10) . ?
C12 S3 1.755(8) . ?
C13 C14 1.394(10) . ?
C14 C18 1.436(11) . ?
C14 C15 1.466(10) . ?
C15 C23 1.380(11) . ?
C15 C16 1.474(11) . ?
C16 C17 1.394(11) . ?
C16 C22 1.396(11) . ?
C17 C19 1.382(12) . ?
C17 C18 1.476(11) . ?
C19 C20 1.387(12) . ?
C20 C21 1.361(13) . ?
C20 F1 1.360(11) . ?
C21 C22 1.343(12) . ?
C21 F2 1.353(10) . ?
C23 C25 1.416(11) . ?
C23 C24 1.423(12) . ?
C26 C27 1.383(10) . ?
C26 S4 1.721(7) . ?
C27 C28 1.395(10) . ?
C28 C29 1.400(10) . ?
C29 C30 1.421(10) . ?
C29 S4 1.770(8) . ?
C30 C31 1.380(10) . ?
C31 C32 1.469(11) . ?
C31 C39 1.481(11) . ?
C32 C33 1.468(11) . ?
C33 C38 1.384(12) . ?
C33 C34 1.397(12) . ?
C34 C35 1.411(11) . ?
C34 C39 1.488(12) . ?
C35 C36 1.354(13) . ?
C36 F4 1.368(9) . ?
C36 C37 1.376(13) . ?
C37 F3 1.364(11) . ?
C37 C38 1.393(12) . ?
C39 C40 1.335(12) . ?
C40 C41 1.431(13) . ?
C40 C42 1.444(14) . ?
C1A C2A 1.509(6) . ?
C2A C3A 1.513(6) . ?
C3A C4A 1.506(6) . ?
C4A C5A 1.515(7) . ?
C5A C6A 1.510(7) . ?
C6A C7A 1.505(7) . ?
C7A C8A 1.514(7) . ?
C8A C9A 1.490(8) . ?
C9A C10A 1.510(8) . ?
C10A C11A 1.494(8) . ?
C1B C2B 1.495(7) . ?
C2B C3B 1.479(8) . ?
C3B C4B 1.526(8) . ?
C4B C5B 1.510(8) . ?
C5B C6B 1.510(8) . ?
C1C C2C 1.517(9) . ?
C2C C3C 1.432(9) . ?
C2C C5C 1.532(9) . ?
C3C C4C 1.507(10) . ?
C5C C6C 1.371(12) . ?
C6C C7C 1.539(13) . ?
C7C C8C 1.577(15) . ?
C1D C2D 1.498(9) . ?
C2D C3D 1.433(7) . ?
C2D C5D 1.528(7) . ?
C3D C4D 1.496(11) . ?
C5D C6D 1.408(12) . ?
C6D C7D 1.527(12) . ?
C7D C8D 1.566(14) . ?

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
C1 N1 S1 105.9(4) . . ?
C2 N2 S1 106.1(4) . . ?
N1 C1 C2 113.4(4) . . ?
N1 C1 C6 126.3(4) . . ?
C2 C1 C6 120.0 . . ?
N2 C2 C1 114.2(4) . . ?
N2 C2 C3 125.8(4) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 108.7(4) . . ?
C2 C3 C7 131.2(4) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 N8 106.5(4) . . ?
C5 C4 N8 133.3(4) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N7 133.7(4) . . ?
C6 C5 N7 106.3(4) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C26 109.2(4) . . ?
C1 C6 C26 130.7(4) . . ?
C27 N7 C5 107.0(5) . . ?
C27 N7 C1C 116.8(6) . . ?
C5 N7 C1C 134.6(5) . . ?
C8 N8 C4 107.0(5) . . ?
C8 N8 C1D 116.7(6) . . ?
C4 N8 C1D 135.9(6) . . ?
C11 O3 C1A 119.5(5) . . ?
C28 O4 C1B 112.8(6) . . ?
C8 C7 C3 108.4(6) . . ?
C8 C7 S2 114.0(5) . . ?
C3 C7 S2 137.4(6) . . ?
C7 C8 N8 109.3(6) . . ?
C7 C8 C9 113.7(7) . . ?
N8 C8 C9 136.9(7) . . ?
C10 C9 C8 109.5(7) . . ?
C10 C9 S3 114.2(5) . . ?
C8 C9 S3 136.3(6) . . ?
C9 C10 C11 111.5(7) . . ?
C9 C10 S2 114.4(5) . . ?
C11 C10 S2 133.9(6) . . ?
O3 C11 C10 129.0(7) . . ?
O3 C11 C12 118.5(7) . . ?
C10 C11 C12 112.5(7) . . ?
C11 C12 C13 119.3(7) . . ?
C11 C12 S3 111.4(5) . . ?
C13 C12 S3 129.3(6) . . ?
C14 C13 C12 133.5(8) . . ?
C13 C14 C18 126.5(7) . . ?
C13 C14 C15 125.7(8) . . ?
C18 C14 C15 107.8(7) . . ?
C23 C15 C14 128.1(7) . . ?
C23 C15 C16 125.3(7) . . ?
C14 C15 C16 106.6(7) . . ?
C17 C16 C22 118.9(8) . . ?
C17 C16 C15 109.2(7) . . ?
C22 C16 C15 131.9(8) . . ?
C19 C17 C16 122.8(8) . . ?
C19 C17 C18 128.7(8) . . ?
C16 C17 C18 108.4(8) . . ?
O1 C18 C14 127.4(7) . . ?
O1 C18 C17 124.7(8) . . ?
C14 C18 C17 107.9(7) . . ?
C17 C19 C20 115.3(9) . . ?
C21 C20 F1 119.3(8) . . ?
C21 C20 C19 122.4(10) . . ?
F1 C20 C19 118.3(9) . . ?
C22 C21 F2 120.7(9) . . ?
C22 C21 C20 122.1(9) . . ?
F2 C21 C20 117.1(9) . . ?
C21 C22 C16 118.4(9) . . ?
C15 C23 C25 121.2(8) . . ?
C15 C23 C24 124.9(7) . . ?
C25 C23 C24 113.8(8) . . ?
N3 C24 C23 176.6(9) . . ?
N4 C25 C23 178.1(10) . . ?
C27 C26 C6 108.3(6) . . ?
C27 C26 S4 113.8(6) . . ?
C6 C26 S4 137.8(6) . . ?
C26 C27 C28 112.6(7) . . ?
C26 C27 N7 109.1(7) . . ?
C28 C27 N7 138.2(7) . . ?
O4 C28 C27 125.2(7) . . ?
O4 C28 C29 122.4(7) . . ?
C27 C28 C29 112.3(7) . . ?
C28 C29 C30 120.2(7) . . ?
C28 C29 S4 111.7(6) . . ?
C30 C29 S4 128.1(6) . . ?
C31 C30 C29 133.1(8) . . ?
C30 C31 C32 126.3(7) . . ?
C30 C31 C39 125.2(8) . . ?
C32 C31 C39 108.4(7) . . ?
O2 C32 C33 125.4(8) . . ?
O2 C32 C31 127.8(7) . . ?
C33 C32 C31 106.7(7) . . ?
C38 C33 C34 123.8(8) . . ?
C38 C33 C32 126.5(8) . . ?
C34 C33 C32 109.7(8) . . ?
C33 C34 C35 119.1(8) . . ?
C33 C34 C39 109.7(7) . . ?
C35 C34 C39 131.2(9) . . ?
C36 C35 C34 116.6(9) . . ?
C35 C36 F4 119.6(9) . . ?
C35 C36 C37 124.1(9) . . ?
F4 C36 C37 116.3(9) . . ?
F3 C37 C36 120.2(8) . . ?
F3 C37 C38 118.8(9) . . ?
C36 C37 C38 121.0(9) . . ?
C33 C38 C37 115.4(9) . . ?
C40 C39 C31 129.6(8) . . ?
C40 C39 C34 124.8(8) . . ?
C31 C39 C34 105.5(8) . . ?
C39 C40 C41 123.5(9) . . ?
C39 C40 C42 124.7(8) . . ?
C41 C40 C42 111.8(9) . . ?
N5 C41 C40 177.6(12) . . ?
N6 C42 C40 177.3(11) . . ?
N1 S1 N2 100.0(3) . . ?
C7 S2 C10 88.3(4) . . ?
C9 S3 C12 90.4(4) . . ?
C26 S4 C29 89.5(4) . . ?
O3 C1A C2A 107.3(6) . . ?
C1A C2A C3A 115.0(6) . . ?
C4A C3A C2A 114.4(6) . . ?
C3A C4A C5A 115.8(6) . . ?
C6A C5A C4A 114.2(6) . . ?
C7A C6A C5A 116.3(7) . . ?
C6A C7A C8A 115.0(7) . . ?
C9A C8A C7A 116.3(8) . . ?
C8A C9A C10A 116.5(9) . . ?
C11A C10A C9A 116.4(8) . . ?
O4 C1B C2B 109.6(9) . . ?
C3B C2B C1B 121.8(10) . . ?
C2B C3B C4B 110.4(10) . . ?
C5B C4B C3B 114.6(11) . . ?
C6B C5B C4B 112.8(12) . . ?
N7 C1C C2C 112.0(6) . . ?
C3C C2C C1C 116.4(8) . . ?
C3C C2C C5C 113.3(8) . . ?
C1C C2C C5C 111.3(7) . . ?
C2C C3C C4C 119.4(8) . . ?
C6C C5C C2C 123.4(9) . . ?
C5C C6C C7C 114.1(11) . . ?
C6C C7C C8C 108.6(11) . . ?
N8 C1D C2D 114.6(6) . . ?
C3D C2D C1D 123.0(7) . . ?
C3D C2D C5D 117.9(7) . . ?
C1D C2D C5D 112.2(7) . . ?
C2D C3D C4D 120.9(9) . . ?
C6D C5D C2D 118.0(9) . . ?
C5D C6D C7D 115.7(10) . . ?
C6D C7D C8D 111.1(10) . . ?

####################################################################### 
# 
# 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_11_a
_database_code_depnum_ccdc_archive 'CCDC 2255233'
loop_
_audit_author_name
_audit_author_address
'yuzhong chen'
;Fudan University
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H86 F4 N8 O4 S5'
_chemical_formula_sum            'C82 H86 F4 N8 O4 S5'
_chemical_formula_weight         1483.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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 0.0124 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1048 0.1164 '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                   10.9852(10)
_cell_length_b                   14.5835(12)
_cell_length_c                   26.719(3)
_cell_angle_alpha                98.535(2)
_cell_angle_beta                 98.131(2)
_cell_angle_gamma                105.597(2)
_cell_volume                     4002.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9458
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1878
_diffrn_reflns_av_unetI/netI     0.1206
_diffrn_reflns_Laue_measured_fraction_full 0.686
_diffrn_reflns_Laue_measured_fraction_max 0.686
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24697
_diffrn_reflns_point_group_measured_fraction_full 0.686
_diffrn_reflns_point_group_measured_fraction_max 0.686
_diffrn_reflns_theta_full        21.396
_diffrn_reflns_theta_max         21.396
_diffrn_reflns_theta_min         0.761
_diffrn_ambient_temperature      273.15
_diffrn_detector                 PILATUS3-S_2M
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HPAD
_diffrn_measured_fraction_theta_full 0.686
_diffrn_measured_fraction_theta_max 0.686
_diffrn_measurement_device       SSRF
_diffrn_measurement_device_type  'synchrotron radiation'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.68878
_diffrn_source                   'synchrotron radiation'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'synchrotron radiation'
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5126
_reflns_number_total             6844
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         6844
_refine_ls_number_restraints     421
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.065
_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)+(0.1602P)²+9.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C77-C77A = C77-C76 = C79-C76 = C80-C79 = C81-C80 = C82-C81
 1.5 with sigma of 0.01
 C70-C69 = C69-C68 = C71-C68 = C71-C72 = C73-C72 = C73-C74
 1.5 with sigma of 0.01
 C69-C71
 2.5 with sigma of 0.01
 C80-C82
 2.5 with sigma of 0.01
 C77A-C76
 2.5 with sigma of 0.01
 C77-C79
 2.5 with sigma of 0.01
 C71-C73
 2.5 with sigma of 0.01
 C76-C80
 2.5 with sigma of 0.01
 C79-C81
 2.5 with sigma of 0.01
 C68-C70
 2.5 with sigma of 0.01
 C68-C72
 2.5 with sigma of 0.01
 C72-C74
 2.5 with sigma of 0.01
 C68-C67 \\sim C68A-C67
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C75A \\sim C76A \\sim C77A \\sim C78A \\sim C79A \\sim C80A \\sim C81A \\sim
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C75:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C68 \\sim C69 \\sim C70 \\sim C71 \\sim C68A \\sim C69A \\sim C70A \\sim C67
\\sim C72 \\sim C73 \\sim C74 \\sim C71A \\sim C72A \\sim C73A \\sim C74A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C75A, C76A, C77A, C78A, C79A, C80A, C81A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C76, C77, C78, C79, C80, C81, C82}
{C68A, C69A, C70A, C71A, C72A, C73A, C74A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C68, C69, C70, C71, C72, C73, C74}
4. Others
 Sof(H75C)=Sof(H75D)=Sof(C75A)=Sof(H75E)=Sof(C76A)=Sof(H76A)=Sof(H76B)=
 Sof(C77A)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78A)=Sof(H78A)=Sof(H78B)=
 Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(C81A)=
 Sof(H81A)=Sof(H81B)=Sof(H81C)=1-FVAR(1)
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77D)=Sof(H77E)=Sof(C78)=
 Sof(H78C)=Sof(H78D)=Sof(H78E)=Sof(C79)=Sof(H79C)=Sof(H79D)=Sof(C80)=Sof(H80C)=
 Sof(H80D)=Sof(C81)=Sof(H81D)=Sof(H81E)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 FVAR(1)
 Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69C)=Sof(H69D)=
 Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71A)=Sof(H71C)=Sof(H71D)=
 Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=
 Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(2)
 Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=
 Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C75A(H75E), C76(H76), C68(H68), C68A(H68A)
5.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C61(H61A,H61B), C75(H75C,H75D), C75(H75A,H75B), C57(H57A,
 H57B), C56(H56A,H56B), C64(H64A,H64B), C62(H62A,H62B), C59(H59A,H59B),
 C63(H63A,H63B), C60(H60A,H60B), C67(H67A,H67B), C67(H67C,H67D), C45(H45A,H45B),
  C65(H65A,H65B), C46(H46A,H46B), C76A(H76A,H76B), C78A(H78A,H78B), C79A(H79A,
 H79B), C80A(H80A,H80B), C47(H47A,H47B), C50(H50A,H50B), C51(H51A,H51B),
 C48(H48A,H48B), C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
  C77(H77D,H77E), C79(H79C,H79D), C80(H80C,H80D), C81(H81D,H81E), C69(H69A,
 H69B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C69A(H69C,H69D),
 C71A(H71C,H71D), C72A(H72C,H72D), C73A(H73C,H73D)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C3(H3), C32(H32), C36(H36), C39(H39)
5.d Idealised Me refined as rotating group:
 C77A(H77A,H77B,H77C), C81A(H81A,H81B,H81C), C66(H66A,H66B,H66C), C78(H78C,
 H78D,H78E), C82(H82A,H82B,H82C), C70(H70A,H70B,H70C), C74(H74A,H74B,H74C),
 C55(H55A,H55B,H55C), C70A(H70D,H70E,H70F), C74A(H74D,H74E,H74F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.29223(17) 0.71676(14) 0.59796(7) 0.0429(6) Uani 1 1 d . . . . .
S1 S -0.07030(17) 0.50473(14) 0.57826(7) 0.0425(6) Uani 1 1 d . . . . .
S5 S 0.4237(2) 0.39450(16) 0.91013(8) 0.0532(6) Uani 1 1 d . . . . .
S4 S 0.70636(19) 0.62026(15) 0.87114(8) 0.0514(6) Uani 1 1 d . . . . .
S3 S 0.72135(18) 0.82588(16) 0.72918(8) 0.0542(6) Uani 1 1 d . . . . .
F1 F -0.8525(4) 0.2803(3) 0.37627(18) 0.0668(14) Uani 1 1 d . . . . .
O2 O 0.0419(4) 0.7059(4) 0.49992(19) 0.0470(14) Uani 1 1 d . . . . .
F2 F -0.8055(4) 0.1888(4) 0.4524(2) 0.0752(15) Uani 1 1 d . . . . .
O1 O -0.3182(5) 0.3958(4) 0.5377(2) 0.0510(14) Uani 1 1 d . . . . .
O3 O 0.7732(6) 0.5317(4) 0.9837(2) 0.0687(17) Uani 1 1 d . . . . .
F3 F 0.0804(6) -0.0128(5) 1.0572(2) 0.0905(17) Uani 1 1 d . . . . .
F4 F 0.2605(6) 0.0185(5) 1.1402(2) 0.0977(19) Uani 1 1 d . . . . .
N3 N 0.1989(5) 0.5313(4) 0.6846(2) 0.0395(16) Uani 1 1 d . . . . .
O4 O 0.3038(6) 0.2625(5) 0.9600(2) 0.0666(17) Uani 1 1 d . . . . .
N4 N 0.3632(5) 0.4930(4) 0.7938(2) 0.0413(16) Uani 1 1 d . . . . .
N5 N 0.5825(5) 0.7802(5) 0.6893(2) 0.0468(17) Uani 1 1 d . . . . .
C15 C 0.0359(7) 0.6458(5) 0.5330(3) 0.0381(19) Uani 1 1 d . . . . .
N6 N 0.7022(6) 0.7555(5) 0.7717(2) 0.0478(17) Uani 1 1 d . . . . .
C22 C 0.3945(7) 0.5571(5) 0.7596(3) 0.0391(19) Uani 1 1 d . . . . .
C13 C -0.1855(6) 0.5626(5) 0.4892(3) 0.0376(19) Uani 1 1 d . . . . .
H13 H -0.166417 0.607613 0.468059 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4705(7) 0.5132(6) 0.8326(3) 0.043(2) Uani 1 1 d . . . . .
C58 C 0.0626(7) 0.8840(6) 0.4534(3) 0.0442(19) Uani 1 1 d . . . . .
H58A H -0.020749 0.848188 0.459127 0.053 Uiso 1 1 calc R U . . .
H58B H 0.100547 0.938002 0.482319 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1835(7) 0.5768(5) 0.6440(3) 0.0392(19) Uani 1 1 d . . . . .
C21 C 0.3222(7) 0.5723(5) 0.7136(3) 0.0386(19) Uani 1 1 d . . . . .
C12 C -0.3686(7) 0.4203(5) 0.4993(3) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.1300(7) 0.6463(5) 0.5740(3) 0.0396(19) Uani 1 1 d . . . . .
C24 C 0.5830(7) 0.6928(6) 0.7552(3) 0.046(2) Uani 1 1 d . . . . .
C23 C 0.5206(7) 0.6164(5) 0.7789(3) 0.0391(19) Uani 1 1 d . . . . .
C11 C -0.3106(7) 0.4997(5) 0.4747(3) 0.0389(19) Uani 1 1 d . . . . .
C14 C -0.0818(7) 0.5721(5) 0.5294(3) 0.0400(19) Uani 1 1 d . . . . .
C8 C -0.3937(7) 0.5618(6) 0.3966(3) 0.045(2) Uani 1 1 d . . . . .
C7 C -0.4044(7) 0.5026(5) 0.4319(3) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.5680(7) 0.5878(6) 0.8246(3) 0.046(2) Uani 1 1 d . . . . .
C28 C 0.5024(7) 0.4799(6) 0.8781(3) 0.043(2) Uani 1 1 d . . . . .
N1 N -0.5729(7) 0.5542(6) 0.3201(3) 0.067(2) Uani 1 1 d . . . . .
C5 C -0.5244(7) 0.4213(6) 0.4305(3) 0.042(2) Uani 1 1 d . . . . .
C61 C -0.0529(7) 1.0314(5) 0.3555(3) 0.0439(19) Uani 1 1 d . . . . .
H61A H -0.097146 0.979541 0.326181 0.053 Uiso 1 1 calc R U . . .
H61B H 0.033102 1.060458 0.349669 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3863(7) 0.6465(5) 0.6899(3) 0.0378(19) Uani 1 1 d . . . . .
C29 C 0.6273(8) 0.5310(6) 0.9031(3) 0.048(2) Uani 1 1 d . . . . .
C75 C 0.2550(7) 0.4048(5) 0.7908(3) 0.0477(19) Uani 1 1 d . U . . .
H75C H 0.182882 0.406544 0.765769 0.057 Uiso 0.375(8) 1 calc R U P A 2
H75D H 0.228772 0.407594 0.824013 0.057 Uiso 0.375(8) 1 calc R U P A 2
H75A H 0.260546 0.386710 0.824339 0.057 Uiso 0.625(8) 1 calc R U P A 1
H75B H 0.175065 0.420991 0.783535 0.057 Uiso 0.625(8) 1 calc R U P A 1
C57 C 0.1496(7) 0.8172(6) 0.4510(3) 0.047(2) Uani 1 1 d . . . . .
H57A H 0.112489 0.764652 0.421415 0.056 Uiso 1 1 calc R U . . .
H57B H 0.233153 0.853882 0.445889 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5614(8) 0.4249(7) 0.9592(3) 0.054(2) Uani 1 1 d . . . . .
C25 C 0.5161(7) 0.7067(6) 0.7092(3) 0.046(2) Uani 1 1 d . . . . .
C30 C 0.6632(8) 0.5011(6) 0.9495(3) 0.054(2) Uani 1 1 d . . . . .
C56 C 0.1683(6) 0.7743(5) 0.4989(3) 0.045(2) Uani 1 1 d . . . . .
H56A H 0.232860 0.740391 0.497404 0.053 Uiso 1 1 calc R U . . .
H56B H 0.195899 0.825109 0.529565 0.053 Uiso 1 1 calc R U . . .
C64 C -0.2449(7) 1.0768(6) 0.2647(3) 0.048(2) Uani 1 1 d . . . . .
H64A H -0.241321 1.103593 0.233597 0.058 Uiso 1 1 calc R U . . .
H64B H -0.225450 1.015533 0.258349 0.058 Uiso 1 1 calc R U . . .
C4 C -0.5008(7) 0.3734(6) 0.4697(3) 0.043(2) Uani 1 1 d . . . . .
C6 C -0.6448(8) 0.3909(6) 0.3980(3) 0.050(2) Uani 1 1 d . . . . .
H6 H -0.663077 0.422406 0.371303 0.060 Uiso 1 1 calc R U . . .
N2 N -0.1860(8) 0.6949(6) 0.3920(3) 0.072(2) Uani 1 1 d . . . . .
C3 C -0.5933(7) 0.2937(6) 0.4785(3) 0.049(2) Uani 1 1 d . . . . .
H3 H -0.575637 0.261568 0.504959 0.059 Uiso 1 1 calc R U . . .
C62 C -0.1236(7) 1.1076(5) 0.3580(3) 0.042(2) Uani 1 1 d . . . . .
H62A H -0.207503 1.079733 0.366004 0.051 Uiso 1 1 calc R U . . .
H62B H -0.076286 1.161309 0.385987 0.051 Uiso 1 1 calc R U . . .
C59 C 0.0449(7) 0.9228(6) 0.4041(3) 0.047(2) Uani 1 1 d . . . . .
H59A H 0.009134 0.868322 0.375395 0.056 Uiso 1 1 calc R U . . .
H59B H 0.128670 0.958876 0.398911 0.056 Uiso 1 1 calc R U . . .
C63 C -0.1422(7) 1.1469(6) 0.3090(3) 0.049(2) Uani 1 1 d . . . . .
H63A H -0.060684 1.163604 0.297422 0.059 Uiso 1 1 calc R U . . .
H63B H -0.165795 1.206190 0.316905 0.059 Uiso 1 1 calc R U . . .
C41 C 0.5331(9) 0.2819(7) 1.0707(3) 0.059(3) Uani 1 1 d . . . . .
C33 C 0.4992(10) 0.3139(8) 1.0234(3) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.2979(7) 0.6496(6) 0.6460(3) 0.044(2) Uani 1 1 d . . . . .
N7 N 0.8427(12) 0.4544(9) 1.1034(3) 0.098(3) Uani 1 1 d . . . . .
C34 C 0.3687(10) 0.2561(7) 0.9997(4) 0.060(2) Uani 1 1 d . . . . .
C60 C -0.0421(7) 0.9882(6) 0.4035(3) 0.0440(19) Uani 1 1 d . . . . .
H60A H -0.127434 0.951066 0.406560 0.053 Uiso 1 1 calc R U . . .
H60B H -0.009315 1.040669 0.433406 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5785(9) 0.3864(7) 1.0038(3) 0.062(3) Uani 1 1 d . . . . .
H32 H 0.659279 0.415103 1.024673 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4202(10) 0.1995(8) 1.0760(3) 0.067(3) Uani 1 1 d . . . . .
C9 C -0.2770(9) 0.6356(7) 0.3956(3) 0.055(2) Uani 1 1 d . . . . .
N8 N 0.6913(9) 0.2468(7) 1.1893(3) 0.097(3) Uani 1 1 d . . . . .
C37 C 0.1897(11) 0.0597(9) 1.0622(4) 0.073(3) Uani 1 1 d . . . . .
C67 C 0.0822(7) 0.4637(6) 0.6963(3) 0.062(2) Uani 1 1 d D U . . .
H67A H 0.032795 0.421156 0.664309 0.074 Uiso 0.598(7) 1 calc R U P B 1
H67B H 0.110200 0.423494 0.718546 0.074 Uiso 0.598(7) 1 calc R U P B 1
H67C H 0.101372 0.404428 0.701827 0.074 Uiso 0.402(7) 1 calc R U P B 2
H67D H 0.013160 0.446910 0.666500 0.074 Uiso 0.402(7) 1 calc R U P B 2
C1 C -0.7358(7) 0.3120(7) 0.4071(3) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.0880(7) 0.5754(5) 0.6024(3) 0.0397(19) Uani 1 1 d . . . . .
C10 C -0.4961(8) 0.5566(6) 0.3550(4) 0.058(2) Uani 1 1 d . . . . .
C38 C 0.2813(13) 0.0735(9) 1.1049(4) 0.079(3) Uani 1 1 d . . . . .
C45 C 0.8773(8) 0.6115(6) 0.9734(3) 0.061(2) Uani 1 1 d . . . . .
H45A H 0.845756 0.666274 0.968711 0.073 Uiso 1 1 calc R U . . .
H45B H 0.905733 0.589644 0.942274 0.073 Uiso 1 1 calc R U . . .
C42 C 0.6443(11) 0.3131(8) 1.1066(4) 0.068(3) Uani 1 1 d . . . . .
C2 C -0.7103(8) 0.2653(6) 0.4467(3) 0.053(2) Uani 1 1 d . . . . .
C35 C 0.3253(11) 0.1855(8) 1.0329(3) 0.067(3) Uani 1 1 d . . . . .
C44 C 0.7481(15) 0.3873(11) 1.1038(4) 0.082(4) Uani 1 1 d . . . . .
C36 C 0.2075(11) 0.1126(9) 1.0254(4) 0.076(3) Uani 1 1 d . . . . .
H36 H 0.144469 0.101491 0.996160 0.091 Uiso 1 1 calc R U . . .
C39 C 0.3989(12) 0.1444(9) 1.1126(3) 0.074(3) Uani 1 1 d . . . . .
H39 H 0.461269 0.153943 1.141804 0.089 Uiso 1 1 calc R U . . .
C65 C -0.3820(7) 1.0580(7) 0.2760(3) 0.068(3) Uani 1 1 d . . . . .
H65A H -0.388455 1.024499 0.304685 0.082 Uiso 1 1 calc R U . . .
H65B H -0.398260 1.119661 0.285958 0.082 Uiso 1 1 calc R U . . .
C46 C 0.9869(9) 0.6410(7) 1.0185(4) 0.076(3) Uani 1 1 d . . . . .
H46A H 0.956953 0.659875 1.049777 0.091 Uiso 1 1 calc R U . . .
H46B H 1.019943 0.586590 1.022301 0.091 Uiso 1 1 calc R U . . .
C75A C 0.282(2) 0.3037(15) 0.7756(8) 0.061(3) Uani 0.375(8) 1 d D U P A 2
H75E H 0.361159 0.305718 0.798697 0.073 Uiso 0.375(8) 1 calc R U P A 2
C76A C 0.310(2) 0.2973(16) 0.7218(8) 0.066(4) Uani 0.375(8) 1 d D U P A 2
H76A H 0.368964 0.358863 0.719640 0.079 Uiso 0.375(8) 1 calc R U P A 2
H76B H 0.230692 0.287459 0.697915 0.079 Uiso 0.375(8) 1 calc R U P A 2
C77A C 0.370(6) 0.215(3) 0.7045(16) 0.060(7) Uani 0.375(8) 1 d D U P A 2
H77A H 0.394086 0.220553 0.671678 0.089 Uiso 0.375(8) 1 calc R U P A 2
H77B H 0.307422 0.152824 0.701468 0.089 Uiso 0.375(8) 1 calc R U P A 2
H77C H 0.444403 0.220104 0.729522 0.089 Uiso 0.375(8) 1 calc R U P A 2
C78A C 0.177(2) 0.2162(16) 0.7808(9) 0.076(4) Uani 0.375(8) 1 d D U P A 2
H78A H 0.107813 0.202780 0.751480 0.092 Uiso 0.375(8) 1 calc R U P A 2
H78B H 0.211448 0.161169 0.777847 0.092 Uiso 0.375(8) 1 calc R U P A 2
C79A C 0.121(2) 0.2193(18) 0.8273(9) 0.092(4) Uani 0.375(8) 1 d D U P A 2
H79A H 0.105622 0.281846 0.834839 0.110 Uiso 0.375(8) 1 calc R U P A 2
H79B H 0.185786 0.217253 0.855599 0.110 Uiso 0.375(8) 1 calc R U P A 2
C80A C 0.000(2) 0.1433(19) 0.8276(10) 0.095(4) Uani 0.375(8) 1 d D U P A 2
H80A H -0.064530 0.174716 0.834603 0.115 Uiso 0.375(8) 1 calc R U P A 2
H80B H 0.015877 0.110091 0.855614 0.115 Uiso 0.375(8) 1 calc R U P A 2
C81A C -0.053(3) 0.069(2) 0.7787(11) 0.103(7) Uani 0.375(8) 1 d D U P A 2
H81A H -0.021278 0.095758 0.750529 0.155 Uiso 0.375(8) 1 calc R U P A 2
H81B H -0.144836 0.051341 0.772190 0.155 Uiso 0.375(8) 1 calc R U P A 2
H81C H -0.025254 0.012625 0.781894 0.155 Uiso 0.375(8) 1 calc R U P A 2
C47 C 1.0918(9) 0.7243(7) 1.0106(4) 0.074(3) Uani 1 1 d . . . . .
H47A H 1.058382 0.779192 1.009289 0.089 Uiso 1 1 calc R U . . .
H47B H 1.113316 0.706477 0.977226 0.089 Uiso 1 1 calc R U . . .
C50 C 1.4465(9) 0.8703(8) 1.0775(4) 0.074(3) Uani 1 1 d . . . . .
H50A H 1.478991 0.815064 1.079391 0.088 Uiso 1 1 calc R U . . .
H50B H 1.429128 0.891738 1.111162 0.088 Uiso 1 1 calc R U . . .
C51 C 1.5512(10) 0.9522(8) 1.0653(4) 0.082(3) Uani 1 1 d . . . . .
H51A H 1.565140 0.931758 1.030932 0.098 Uiso 1 1 calc R U . . .
H51B H 1.519744 1.008230 1.064967 0.098 Uiso 1 1 calc R U . . .
C43 C 0.6696(10) 0.2740(8) 1.1525(4) 0.077(3) Uani 1 1 d . . . . .
C48 C 1.2136(9) 0.7565(7) 1.0504(3) 0.073(3) Uani 1 1 d . . . . .
H48A H 1.244988 0.701046 1.053409 0.087 Uiso 1 1 calc R U . . .
H48B H 1.194022 0.779072 1.083495 0.087 Uiso 1 1 calc R U . . .
C49 C 1.3203(10) 0.8373(8) 1.0384(4) 0.081(3) Uani 1 1 d . . . . .
H49A H 1.337794 0.815055 1.004875 0.097 Uiso 1 1 calc R U . . .
H49B H 1.288965 0.892975 1.036079 0.097 Uiso 1 1 calc R U . . .
C52 C 1.6792(9) 0.9832(8) 1.1021(4) 0.079(3) Uani 1 1 d . . . . .
H52A H 1.713823 0.928483 1.100936 0.094 Uiso 1 1 calc R U . . .
H52B H 1.665150 1.000262 1.136870 0.094 Uiso 1 1 calc R U . . .
C53 C 1.7781(10) 1.0683(8) 1.0908(4) 0.081(3) Uani 1 1 d . . . . .
H53A H 1.743349 1.122833 1.091230 0.097 Uiso 1 1 calc R U . . .
H53B H 1.794635 1.050870 1.056474 0.097 Uiso 1 1 calc R U . . .
C54 C 1.9044(9) 1.0989(9) 1.1294(4) 0.088(3) Uani 1 1 d . . . . .
H54A H 1.942166 1.045820 1.127814 0.105 Uiso 1 1 calc R U . . .
H54B H 1.888084 1.113787 1.164018 0.105 Uiso 1 1 calc R U . . .
C66 C -0.4840(8) 0.9974(8) 0.2296(4) 0.084(3) Uani 1 1 d . . . . .
H66A H -0.480287 1.031494 0.201426 0.126 Uiso 1 1 calc R U . . .
H66B H -0.567680 0.986417 0.238494 0.126 Uiso 1 1 calc R U . . .
H66C H -0.468355 0.936287 0.219512 0.126 Uiso 1 1 calc R U . . .
C76 C 0.2488(9) 0.3200(7) 0.7520(6) 0.055(3) Uani 0.625(8) 1 d D U P A 1
H76 H 0.237962 0.338884 0.718365 0.066 Uiso 0.625(8) 1 calc R U P A 1
C77 C 0.3719(9) 0.2926(9) 0.7585(5) 0.057(3) Uani 0.625(8) 1 d D U P A 1
H77D H 0.387230 0.276532 0.792367 0.068 Uiso 0.625(8) 1 calc R U P A 1
H77E H 0.442332 0.348616 0.757475 0.068 Uiso 0.625(8) 1 calc R U P A 1
C78 C 0.374(3) 0.2055(19) 0.7173(9) 0.059(5) Uani 0.625(8) 1 d D U P A 1
H78C H 0.340869 0.214055 0.683576 0.089 Uiso 0.625(8) 1 calc R U P A 1
H78D H 0.320997 0.146115 0.723905 0.089 Uiso 0.625(8) 1 calc R U P A 1
H78E H 0.460489 0.202657 0.718882 0.089 Uiso 0.625(8) 1 calc R U P A 1
C79 C 0.1310(9) 0.2373(9) 0.7512(5) 0.065(3) Uani 0.625(8) 1 d D U P A 1
H79C H 0.056597 0.261173 0.747502 0.078 Uiso 0.625(8) 1 calc R U P A 1
H79D H 0.119872 0.188008 0.720807 0.078 Uiso 0.625(8) 1 calc R U P A 1
C80 C 0.1320(11) 0.1907(11) 0.7965(6) 0.088(3) Uani 0.625(8) 1 d D U P A 1
H80C H 0.147422 0.240635 0.826980 0.106 Uiso 0.625(8) 1 calc R U P A 1
H80D H 0.204336 0.164313 0.799196 0.106 Uiso 0.625(8) 1 calc R U P A 1
C81 C 0.0142(13) 0.1119(10) 0.7973(8) 0.103(4) Uani 0.625(8) 1 d D U P A 1
H81D H 0.006102 0.057464 0.770009 0.124 Uiso 0.625(8) 1 calc R U P A 1
H81E H 0.025850 0.090217 0.829774 0.124 Uiso 0.625(8) 1 calc R U P A 1
C82 C -0.1082(13) 0.1377(16) 0.7910(10) 0.139(6) Uani 0.625(8) 1 d D U P A 1
H82A H -0.179440 0.079522 0.780506 0.208 Uiso 0.625(8) 1 calc R U P A 1
H82B H -0.109065 0.176963 0.765144 0.208 Uiso 0.625(8) 1 calc R U P A 1
H82C H -0.115129 0.173349 0.823110 0.208 Uiso 0.625(8) 1 calc R U P A 1
C68 C -0.0011(13) 0.5090(8) 0.7204(6) 0.083(3) Uani 0.598(7) 1 d D U P B 1
H68 H -0.039742 0.529081 0.690139 0.100 Uiso 0.598(7) 1 calc R U P B 1
C69 C 0.0376(12) 0.6031(8) 0.7563(7) 0.088(4) Uani 0.598(7) 1 d D U P B 1
H69A H 0.074344 0.593230 0.789543 0.106 Uiso 0.598(7) 1 calc R U P B 1
H69B H 0.106384 0.646429 0.744453 0.106 Uiso 0.598(7) 1 calc R U P B 1
C70 C -0.0557(15) 0.6539(10) 0.7649(6) 0.078(4) Uani 0.598(7) 1 d D U P B 1
H70A H -0.072714 0.683988 0.736146 0.117 Uiso 0.598(7) 1 calc R U P B 1
H70B H -0.022602 0.702797 0.795774 0.117 Uiso 0.598(7) 1 calc R U P B 1
H70C H -0.134087 0.608778 0.768568 0.117 Uiso 0.598(7) 1 calc R U P B 1
C71 C -0.1166(14) 0.4323(10) 0.7254(5) 0.090(4) Uani 0.598(7) 1 d D U P B 1
H71A H -0.192055 0.449419 0.711358 0.108 Uiso 0.598(7) 1 calc R U P B 1
H71B H -0.118310 0.372171 0.703834 0.108 Uiso 0.598(7) 1 calc R U P B 1
C72 C -0.1302(13) 0.4127(12) 0.7773(5) 0.086(3) Uani 0.598(7) 1 d D U P B 1
H72A H -0.124404 0.473073 0.799755 0.104 Uiso 0.598(7) 1 calc R U P B 1
H72B H -0.058429 0.390927 0.790807 0.104 Uiso 0.598(7) 1 calc R U P B 1
C73 C -0.2536(14) 0.3382(13) 0.7795(5) 0.097(4) Uani 0.598(7) 1 d D U P B 1
H73A H -0.325189 0.356185 0.762402 0.116 Uiso 0.598(7) 1 calc R U P B 1
H73B H -0.254681 0.276058 0.760260 0.116 Uiso 0.598(7) 1 calc R U P B 1
C74 C -0.2740(16) 0.3264(15) 0.8320(6) 0.095(5) Uani 0.598(7) 1 d D U P B 1
H74A H -0.355732 0.279411 0.829824 0.142 Uiso 0.598(7) 1 calc R U P B 1
H74B H -0.272823 0.387479 0.851573 0.142 Uiso 0.598(7) 1 calc R U P B 1
H74C H -0.206683 0.304539 0.848631 0.142 Uiso 0.598(7) 1 calc R U P B 1
C55 C 2.0004(9) 1.1897(9) 1.1178(4) 0.100(4) Uani 1 1 d . . . . .
H55A H 2.007398 1.178073 1.082114 0.150 Uiso 1 1 calc R U . . .
H55B H 2.083445 1.202024 1.139015 0.150 Uiso 1 1 calc R U . . .
H55C H 1.969590 1.245033 1.124963 0.150 Uiso 1 1 calc R U . . .
C68A C 0.0340(16) 0.5062(13) 0.7447(7) 0.068(3) Uani 0.402(7) 1 d D U P B 2
H68A H 0.106570 0.532197 0.773860 0.082 Uiso 0.402(7) 1 calc R U P B 2
C69A C 0.0021(19) 0.5881(16) 0.7240(11) 0.069(4) Uani 0.402(7) 1 d D U P B 2
H69C H 0.061541 0.646914 0.745628 0.083 Uiso 0.402(7) 1 calc R U P B 2
H69D H 0.025845 0.584883 0.690286 0.083 Uiso 0.402(7) 1 calc R U P B 2
C70A C -0.120(2) 0.605(2) 0.7176(12) 0.101(6) Uani 0.402(7) 1 d D U P B 2
H70D H -0.150456 0.601693 0.681736 0.152 Uiso 0.402(7) 1 calc R U P B 2
H70E H -0.112489 0.667489 0.736891 0.152 Uiso 0.402(7) 1 calc R U P B 2
H70F H -0.179519 0.555742 0.729813 0.152 Uiso 0.402(7) 1 calc R U P B 2
C71A C -0.077(2) 0.4386(15) 0.7614(8) 0.080(4) Uani 0.402(7) 1 d D U P B 2
H71C H -0.154484 0.428255 0.736036 0.096 Uiso 0.402(7) 1 calc R U P B 2
H71D H -0.060708 0.376380 0.760655 0.096 Uiso 0.402(7) 1 calc R U P B 2
C72A C -0.104(2) 0.4705(16) 0.8127(8) 0.091(4) Uani 0.402(7) 1 d D U P B 2
H72C H -0.143749 0.521682 0.810083 0.109 Uiso 0.402(7) 1 calc R U P B 2
H72D H -0.021137 0.499696 0.835950 0.109 Uiso 0.402(7) 1 calc R U P B 2
C73A C -0.186(2) 0.3981(19) 0.8383(8) 0.097(4) Uani 0.402(7) 1 d D U P B 2
H73C H -0.139749 0.352177 0.846273 0.116 Uiso 0.402(7) 1 calc R U P B 2
H73D H -0.195602 0.432385 0.870737 0.116 Uiso 0.402(7) 1 calc R U P B 2
C74A C -0.314(2) 0.343(2) 0.8084(13) 0.109(7) Uani 0.402(7) 1 d D U P B 2
H74D H -0.319546 0.275789 0.799578 0.163 Uiso 0.402(7) 1 calc R U P B 2
H74E H -0.329775 0.367761 0.777480 0.163 Uiso 0.402(7) 1 calc R U P B 2
H74F H -0.378165 0.350017 0.828677 0.163 Uiso 0.402(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C16 1.771(7) . ?
S2 C19 1.729(8) . ?
S1 C14 1.757(8) . ?
S1 C17 1.739(8) . ?
S5 C28 1.726(9) . ?
S5 C31 1.763(8) . ?
S4 C26 1.728(8) . ?
S4 C29 1.763(9) . ?
S3 N5 1.639(6) . ?
S3 N6 1.638(7) . ?
F1 C1 1.343(9) . ?
O2 C15 1.330(8) . ?
O2 C56 1.482(8) . ?
F2 C2 1.353(9) . ?
O1 C12 1.240(9) . ?
O3 C30 1.331(9) . ?
O3 C45 1.484(11) . ?
F3 C37 1.345(12) . ?
F4 C38 1.332(11) . ?
N3 C18 1.368(9) . ?
N3 C21 1.386(9) . ?
N3 C67 1.495(10) . ?
O4 C34 1.221(10) . ?
N4 C22 1.414(10) . ?
N4 C27 1.388(9) . ?
N4 C75 1.480(9) . ?
N5 C25 1.349(10) . ?
C15 C16 1.395(10) . ?
C15 C14 1.423(11) . ?
N6 C24 1.349(10) . ?
C22 C21 1.446(10) . ?
C22 C23 1.397(10) . ?
C13 H13 0.9300 . ?
C13 C11 1.395(10) . ?
C13 C14 1.412(10) . ?
C27 C26 1.372(11) . ?
C27 C28 1.408(11) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.538(10) . ?
C58 C59 1.517(10) . ?
C18 C19 1.398(11) . ?
C18 C17 1.409(10) . ?
C21 C20 1.409(11) . ?
C12 C11 1.459(11) . ?
C12 C4 1.477(11) . ?
C16 C17 1.391(10) . ?
C24 C23 1.427(11) . ?
C24 C25 1.411(11) . ?
C23 C26 1.421(10) . ?
C11 C7 1.442(10) . ?
C8 C7 1.365(11) . ?
C8 C9 1.442(12) . ?
C8 C10 1.443(12) . ?
C7 C5 1.510(11) . ?
C28 C29 1.389(11) . ?
N1 C10 1.156(10) . ?
C5 C4 1.375(11) . ?
C5 C6 1.395(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.517(10) . ?
C61 C60 1.515(10) . ?
C20 C25 1.433(11) . ?
C20 C19 1.429(10) . ?
C29 C30 1.414(11) . ?
C75 H75C 0.9700 . ?
C75 H75D 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C75A 1.59(2) . ?
C75 C76 1.470(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C56 1.517(10) . ?
C31 C30 1.432(12) . ?
C31 C32 1.401(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.538(10) . ?
C64 C65 1.537(11) . ?
C4 C3 1.397(11) . ?
C6 H6 0.9300 . ?
C6 C1 1.385(12) . ?
N2 C9 1.159(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.359(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.513(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.521(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C41 C33 1.446(12) . ?
C41 C40 1.518(14) . ?
C41 C42 1.363(13) . ?
C33 C34 1.450(14) . ?
C33 C32 1.396(13) . ?
N7 C44 1.225(16) . ?
C34 C35 1.484(14) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C32 H32 0.9300 . ?
C40 C35 1.388(12) . ?
C40 C39 1.361(14) . ?
N8 C43 1.130(11) . ?
C37 C38 1.361(14) . ?
C37 C36 1.341(14) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C67 H67D 0.9700 . ?
C67 C68 1.432(13) . ?
C67 C68A 1.571(17) . ?
C1 C2 1.376(12) . ?
C38 C39 1.387(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.497(11) . ?
C42 C44 1.363(17) . ?
C42 C43 1.452(15) . ?
C35 C36 1.403(14) . ?
C36 H36 0.9300 . ?
C39 H39 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.524(12) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.496(14) . ?
C75A H75E 0.9800 . ?
C75A C76A 1.504(12) . ?
C75A C78A 1.512(12) . ?
C76A H76A 0.9700 . ?
C76A H76B 0.9700 . ?
C76A C77A 1.560(18) . ?
C77A H77A 0.9600 . ?
C77A H77B 0.9600 . ?
C77A H77C 0.9600 . ?
C78A H78A 0.9700 . ?
C78A H78B 0.9700 . ?
C78A C79A 1.463(13) . ?
C79A H79A 0.9700 . ?
C79A H79B 0.9700 . ?
C79A C80A 1.486(12) . ?
C80A H80A 0.9700 . ?
C80A H80B 0.9700 . ?
C80A C81A 1.498(13) . ?
C81A H81A 0.9600 . ?
C81A H81B 0.9600 . ?
C81A H81C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.501(12) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.528(14) . ?
C50 C49 1.525(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.511(13) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.531(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.513(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.522(13) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.559(15) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C76 H76 0.9800 . ?
C76 C77 1.505(8) . ?
C76 C79 1.508(8) . ?
C77 H77D 0.9700 . ?
C77 H77E 0.9700 . ?
C77 C78 1.561(16) . ?
C78 H78C 0.9600 . ?
C78 H78D 0.9600 . ?
C78 H78E 0.9600 . ?
C79 H79C 0.9700 . ?
C79 H79D 0.9700 . ?
C79 C80 1.473(9) . ?
C80 H80C 0.9700 . ?
C80 H80D 0.9700 . ?
C80 C81 1.487(9) . ?
C81 H81D 0.9700 . ?
C81 H81E 0.9700 . ?
C81 C82 1.485(9) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C68 H68 0.9800 . ?
C68 C69 1.472(8) . ?
C68 C71 1.487(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.441(9) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.476(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.507(9) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.479(9) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C68A H68A 0.9800 . ?
C68A C69A 1.491(12) . ?
C68A C71A 1.516(12) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.416(13) . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C71A C72A 1.476(14) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C72A C73A 1.507(13) . ?
C73A H73C 0.9700 . ?
C73A H73D 0.9700 . ?
C73A C74A 1.471(13) . ?
C74A H74D 0.9600 . ?
C74A H74E 0.9600 . ?
C74A H74F 0.9600 . ?

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
C19 S2 C16 89.0(4) . . ?
C17 S1 C14 90.7(4) . . ?
C28 S5 C31 90.7(4) . . ?
C26 S4 C29 88.4(4) . . ?
N6 S3 N5 100.7(3) . . ?
C15 O2 C56 118.9(5) . . ?
C30 O3 C45 116.9(7) . . ?
C18 N3 C21 109.7(6) . . ?
C18 N3 C67 118.3(6) . . ?
C21 N3 C67 130.8(6) . . ?
C22 N4 C75 133.2(6) . . ?
C27 N4 C22 107.5(6) . . ?
C27 N4 C75 118.3(6) . . ?
C25 N5 S3 105.2(5) . . ?
O2 C15 C16 128.8(7) . . ?
O2 C15 C14 118.7(6) . . ?
C16 C15 C14 112.5(7) . . ?
C24 N6 S3 105.4(5) . . ?
N4 C22 C21 133.0(7) . . ?
C23 C22 N4 107.2(6) . . ?
C23 C22 C21 119.8(7) . . ?
C11 C13 H13 113.3 . . ?
C11 C13 C14 133.3(7) . . ?
C14 C13 H13 113.3 . . ?
N4 C27 C28 136.7(7) . . ?
C26 C27 N4 110.1(7) . . ?
C26 C27 C28 113.2(7) . . ?
H58A C58 H58B 108.0 . . ?
C57 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
C59 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C59 C58 C57 111.6(6) . . ?
N3 C18 C19 108.9(6) . . ?
N3 C18 C17 139.9(7) . . ?
C19 C18 C17 111.2(7) . . ?
N3 C21 C22 136.0(7) . . ?
N3 C21 C20 107.3(6) . . ?
C20 C21 C22 116.7(6) . . ?
O1 C12 C11 127.3(7) . . ?
O1 C12 C4 125.9(7) . . ?
C11 C12 C4 106.8(7) . . ?
C15 C16 S2 134.3(6) . . ?
C17 C16 S2 112.5(5) . . ?
C17 C16 C15 113.2(7) . . ?
N6 C24 C23 127.3(7) . . ?
N6 C24 C25 114.2(8) . . ?
C25 C24 C23 118.5(7) . . ?
C22 C23 C24 122.8(7) . . ?
C22 C23 C26 108.3(7) . . ?
C26 C23 C24 128.9(7) . . ?
C13 C11 C12 126.6(6) . . ?
C13 C11 C7 124.9(7) . . ?
C7 C11 C12 108.5(6) . . ?
C15 C14 S1 111.1(5) . . ?
C13 C14 S1 130.4(6) . . ?
C13 C14 C15 118.6(7) . . ?
C7 C8 C9 123.9(6) . . ?
C7 C8 C10 124.4(7) . . ?
C9 C8 C10 111.6(7) . . ?
C11 C7 C5 106.4(7) . . ?
C8 C7 C11 130.1(7) . . ?
C8 C7 C5 123.5(7) . . ?
C27 C26 S4 114.1(6) . . ?
C27 C26 C23 106.9(6) . . ?
C23 C26 S4 139.0(7) . . ?
C27 C28 S5 135.7(6) . . ?
C29 C28 S5 113.7(6) . . ?
C29 C28 C27 110.5(7) . . ?
C4 C5 C7 108.6(6) . . ?
C4 C5 C6 119.9(7) . . ?
C6 C5 C7 131.5(7) . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
C60 C61 H61A 108.7 . . ?
C60 C61 H61B 108.7 . . ?
C60 C61 C62 114.1(6) . . ?
C21 C20 C25 123.8(7) . . ?
C21 C20 C19 107.5(6) . . ?
C19 C20 C25 128.7(7) . . ?
C28 C29 S4 113.7(6) . . ?
C28 C29 C30 112.6(8) . . ?
C30 C29 S4 133.6(7) . . ?
N4 C75 H75C 108.2 . . ?
N4 C75 H75D 108.2 . . ?
N4 C75 H75A 108.3 . . ?
N4 C75 H75B 108.3 . . ?
N4 C75 C75A 116.3(8) . . ?
H75C C75 H75D 107.4 . . ?
H75A C75 H75B 107.4 . . ?
C75A C75 H75C 108.2 . . ?
C75A C75 H75D 108.2 . . ?
C76 C75 N4 115.8(6) . . ?
C76 C75 H75A 108.3 . . ?
C76 C75 H75B 108.3 . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C56 C57 C58 113.9(6) . . ?
C56 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
C30 C31 S5 111.1(6) . . ?
C32 C31 S5 128.7(8) . . ?
C32 C31 C30 120.2(8) . . ?
N5 C25 C24 114.5(7) . . ?
N5 C25 C20 127.1(7) . . ?
C24 C25 C20 118.4(8) . . ?
O3 C30 C29 130.6(8) . . ?
O3 C30 C31 117.5(8) . . ?
C29 C30 C31 111.9(7) . . ?
O2 C56 C57 106.5(5) . . ?
O2 C56 H56A 110.4 . . ?
O2 C56 H56B 110.4 . . ?
C57 C56 H56A 110.4 . . ?
C57 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
H64A C64 H64B 107.8 . . ?
C63 C64 H64A 109.0 . . ?
C63 C64 H64B 109.0 . . ?
C65 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C65 C64 C63 112.9(7) . . ?
C5 C4 C12 109.7(7) . . ?
C5 C4 C3 122.5(7) . . ?
C3 C4 C12 127.8(7) . . ?
C5 C6 H6 121.4 . . ?
C1 C6 C5 117.2(8) . . ?
C1 C6 H6 121.4 . . ?
C4 C3 H3 121.5 . . ?
C2 C3 C4 116.9(8) . . ?
C2 C3 H3 121.5 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 C61 114.6(6) . . ?
C63 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
C58 C59 C60 114.4(6) . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C62 C63 C64 114.7(6) . . ?
C62 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C33 C41 C40 108.4(8) . . ?
C42 C41 C33 130.3(10) . . ?
C42 C41 C40 121.3(9) . . ?
C41 C33 C34 107.6(9) . . ?
C32 C33 C41 126.1(9) . . ?
C32 C33 C34 126.3(8) . . ?
C18 C19 S2 114.5(6) . . ?
C18 C19 C20 106.6(7) . . ?
C20 C19 S2 138.8(6) . . ?
O4 C34 C33 127.8(9) . . ?
O4 C34 C35 125.0(10) . . ?
C33 C34 C35 107.2(8) . . ?
C61 C60 C59 114.0(6) . . ?
C61 C60 H60A 108.8 . . ?
C61 C60 H60B 108.8 . . ?
C59 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C31 C32 H32 113.4 . . ?
C33 C32 C31 133.2(9) . . ?
C33 C32 H32 113.4 . . ?
C35 C40 C41 106.2(9) . . ?
C39 C40 C41 133.4(10) . . ?
C39 C40 C35 120.4(11) . . ?
N2 C9 C8 176.3(8) . . ?
F3 C37 C38 116.9(10) . . ?
C36 C37 F3 120.5(10) . . ?
C36 C37 C38 122.6(12) . . ?
N3 C67 H67A 108.4 . . ?
N3 C67 H67B 108.4 . . ?
N3 C67 H67C 108.7 . . ?
N3 C67 H67D 108.7 . . ?
N3 C67 C68A 114.2(9) . . ?
H67A C67 H67B 107.4 . . ?
H67C C67 H67D 107.6 . . ?
C68 C67 N3 115.7(7) . . ?
C68 C67 H67A 108.4 . . ?
C68 C67 H67B 108.4 . . ?
C68A C67 H67C 108.7 . . ?
C68A C67 H67D 108.7 . . ?
F1 C1 C6 118.8(8) . . ?
F1 C1 C2 119.2(8) . . ?
C2 C1 C6 122.0(8) . . ?
C18 C17 S1 134.6(6) . . ?
C16 C17 S1 112.6(5) . . ?
C16 C17 C18 112.8(6) . . ?
N1 C10 C8 176.1(9) . . ?
F4 C38 C37 120.7(12) . . ?
F4 C38 C39 118.3(10) . . ?
C37 C38 C39 121.0(10) . . ?
O3 C45 H45A 110.0 . . ?
O3 C45 H45B 110.0 . . ?
O3 C45 C46 108.4(7) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C41 C42 C44 123.6(9) . . ?
C41 C42 C43 125.9(11) . . ?
C44 C42 C43 110.5(10) . . ?
F2 C2 C3 120.9(8) . . ?
F2 C2 C1 117.5(7) . . ?
C3 C2 C1 121.5(8) . . ?
C40 C35 C34 110.6(10) . . ?
C40 C35 C36 120.9(9) . . ?
C36 C35 C34 128.5(9) . . ?
N7 C44 C42 177.5(11) . . ?
C37 C36 C35 117.1(10) . . ?
C37 C36 H36 121.5 . . ?
C35 C36 H36 121.5 . . ?
C40 C39 C38 118.0(10) . . ?
C40 C39 H39 121.0 . . ?
C38 C39 H39 121.0 . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 C64 112.3(7) . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 C45 110.0(8) . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C75 C75A H75E 107.4 . . ?
C76A C75A C75 107.0(16) . . ?
C76A C75A H75E 107.4 . . ?
C76A C75A C78A 112.5(13) . . ?
C78A C75A C75 114.7(16) . . ?
C78A C75A H75E 107.4 . . ?
C75A C76A H76A 108.6 . . ?
C75A C76A H76B 108.6 . . ?
C75A C76A C77A 114.8(17) . . ?
H76A C76A H76B 107.5 . . ?
C77A C76A H76A 108.6 . . ?
C77A C76A H76B 108.6 . . ?
C76A C77A H77A 109.5 . . ?
C76A C77A H77B 109.5 . . ?
C76A C77A H77C 109.5 . . ?
H77A C77A H77B 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C75A C78A H78A 107.5 . . ?
C75A C78A H78B 107.5 . . ?
H78A C78A H78B 107.0 . . ?
C79A C78A C75A 119.2(14) . . ?
C79A C78A H78A 107.5 . . ?
C79A C78A H78B 107.5 . . ?
C78A C79A H79A 107.6 . . ?
C78A C79A H79B 107.6 . . ?
C78A C79A C80A 118.8(14) . . ?
H79A C79A H79B 107.0 . . ?
C80A C79A H79A 107.6 . . ?
C80A C79A H79B 107.6 . . ?
C79A C80A H80A 108.5 . . ?
C79A C80A H80B 108.5 . . ?
C79A C80A C81A 115.1(14) . . ?
H80A C80A H80B 107.5 . . ?
C81A C80A H80A 108.5 . . ?
C81A C80A H80B 108.5 . . ?
C80A C81A H81A 109.5 . . ?
C80A C81A H81B 109.5 . . ?
C80A C81A H81C 109.5 . . ?
H81A C81A H81B 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
C46 C47 H47A 108.2 . . ?
C46 C47 H47B 108.2 . . ?
C46 C47 C48 116.3(8) . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
C49 C50 C51 114.5(9) . . ?
C50 C51 H51A 108.4 . . ?
C50 C51 H51B 108.4 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 C50 115.7(9) . . ?
C52 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
N8 C43 C42 177.6(13) . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C47 C48 C49 113.9(8) . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C50 C49 C48 115.3(9) . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C48 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
C51 C52 C53 114.2(9) . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C52 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
C52 C53 C54 112.6(9) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 C55 110.7(9) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C75 C76 H76 106.8 . . ?
C75 C76 C77 112.2(10) . . ?
C75 C76 C79 110.4(9) . . ?
C77 C76 H76 106.8 . . ?
C77 C76 C79 113.5(7) . . ?
C79 C76 H76 106.8 . . ?
C76 C77 H77D 108.6 . . ?
C76 C77 H77E 108.6 . . ?
C76 C77 C78 114.8(13) . . ?
H77D C77 H77E 107.5 . . ?
C78 C77 H77D 108.6 . . ?
C78 C77 H77E 108.6 . . ?
C77 C78 H78C 109.5 . . ?
C77 C78 H78D 109.5 . . ?
C77 C78 H78E 109.5 . . ?
H78C C78 H78D 109.5 . . ?
H78C C78 H78E 109.5 . . ?
H78D C78 H78E 109.5 . . ?
C76 C79 H79C 108.2 . . ?
C76 C79 H79D 108.2 . . ?
H79C C79 H79D 107.4 . . ?
C80 C79 C76 116.2(8) . . ?
C80 C79 H79C 108.2 . . ?
C80 C79 H79D 108.2 . . ?
C79 C80 H80C 108.1 . . ?
C79 C80 H80D 108.1 . . ?
C79 C80 C81 116.9(9) . . ?
H80C C80 H80D 107.3 . . ?
C81 C80 H80C 108.1 . . ?
C81 C80 H80D 108.1 . . ?
C80 C81 H81D 108.3 . . ?
C80 C81 H81E 108.3 . . ?
H81D C81 H81E 107.4 . . ?
C82 C81 C80 115.8(9) . . ?
C82 C81 H81D 108.3 . . ?
C82 C81 H81E 108.3 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C68 H68 98.0 . . ?
C67 C68 C69 126.6(10) . . ?
C67 C68 C71 108.9(10) . . ?
C69 C68 H68 98.0 . . ?
C69 C68 C71 118.7(8) . . ?
C71 C68 H68 98.0 . . ?
C68 C69 H69A 107.3 . . ?
C68 C69 H69B 107.3 . . ?
H69A C69 H69B 106.9 . . ?
C70 C69 C68 120.3(9) . . ?
C70 C69 H69A 107.3 . . ?
C70 C69 H69B 107.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 107.7 . . ?
C68 C71 H71B 107.7 . . ?
H71A C71 H71B 107.1 . . ?
C72 C71 C68 118.3(9) . . ?
C72 C71 H71A 107.7 . . ?
C72 C71 H71B 107.7 . . ?
C71 C72 H72A 108.5 . . ?
C71 C72 H72B 108.5 . . ?
C71 C72 C73 115.0(9) . . ?
H72A C72 H72B 107.5 . . ?
C73 C72 H72A 108.5 . . ?
C73 C72 H72B 108.5 . . ?
C72 C73 H73A 108.5 . . ?
C72 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C74 C73 C72 115.1(9) . . ?
C74 C73 H73A 108.5 . . ?
C74 C73 H73B 108.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C67 C68A H68A 109.3 . . ?
C69A C68A C67 96.9(14) . . ?
C69A C68A H68A 109.3 . . ?
C69A C68A C71A 114.3(13) . . ?
C71A C68A C67 117.0(14) . . ?
C71A C68A H68A 109.3 . . ?
C68A C69A H69C 105.8 . . ?
C68A C69A H69D 105.8 . . ?
H69C C69A H69D 106.2 . . ?
C70A C69A C68A 126.0(15) . . ?
C70A C69A H69C 105.8 . . ?
C70A C69A H69D 105.8 . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C68A C71A H71C 108.1 . . ?
C68A C71A H71D 108.1 . . ?
H71C C71A H71D 107.3 . . ?
C72A C71A C68A 116.8(14) . . ?
C72A C71A H71C 108.1 . . ?
C72A C71A H71D 108.1 . . ?
C71A C72A H72C 107.4 . . ?
C71A C72A H72D 107.4 . . ?
C71A C72A C73A 119.9(16) . . ?
H72C C72A H72D 106.9 . . ?
C73A C72A H72C 107.4 . . ?
C73A C72A H72D 107.4 . . ?
C72A C73A H73C 108.3 . . ?
C72A C73A H73D 108.3 . . ?
H73C C73A H73D 107.4 . . ?
C74A C73A C72A 116.0(16) . . ?
C74A C73A H73C 108.3 . . ?
C74A C73A H73D 108.3 . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 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
S2 C16 C17 S1 -178.9(4) . . . . ?
S2 C16 C17 C18 0.7(8) . . . . ?
S5 C28 C29 S4 -178.5(4) . . . . ?
S5 C28 C29 C30 0.4(9) . . . . ?
S5 C31 C30 O3 179.8(5) . . . . ?
S5 C31 C30 C29 -0.7(9) . . . . ?
S5 C31 C32 C33 1.5(15) . . . . ?
S4 C29 C30 O3 -1.7(14) . . . . ?
S4 C29 C30 C31 178.8(6) . . . . ?
S3 N5 C25 C24 -0.1(8) . . . . ?
S3 N5 C25 C20 176.8(6) . . . . ?
S3 N6 C24 C23 179.8(6) . . . . ?
S3 N6 C24 C25 0.0(8) . . . . ?
F1 C1 C2 F2 0.1(11) . . . . ?
F1 C1 C2 C3 179.2(7) . . . . ?
O2 C15 C16 S2 -3.9(13) . . . . ?
O2 C15 C16 C17 176.6(7) . . . . ?
O2 C15 C14 S1 -177.4(5) . . . . ?
O2 C15 C14 C13 3.3(10) . . . . ?
O1 C12 C11 C13 1.2(13) . . . . ?
O1 C12 C11 C7 -179.2(7) . . . . ?
O1 C12 C4 C5 178.7(7) . . . . ?
O1 C12 C4 C3 -0.3(13) . . . . ?
O3 C45 C46 C47 -177.7(7) . . . . ?
F3 C37 C38 F4 -1.7(13) . . . . ?
F3 C37 C38 C39 177.8(9) . . . . ?
F3 C37 C36 C35 -178.5(8) . . . . ?
F4 C38 C39 C40 179.2(7) . . . . ?
N3 C18 C19 S2 -178.1(5) . . . . ?
N3 C18 C19 C20 0.5(8) . . . . ?
N3 C18 C17 S1 -3.8(15) . . . . ?
N3 C18 C17 C16 176.6(9) . . . . ?
N3 C21 C20 C25 179.1(6) . . . . ?
N3 C21 C20 C19 0.4(8) . . . . ?
N3 C67 C68 C69 -32(2) . . . . ?
N3 C67 C68 C71 175.5(9) . . . . ?
N3 C67 C68A C69A 63.1(14) . . . . ?
N3 C67 C68A C71A -175.1(13) . . . . ?
O4 C34 C35 C40 -177.9(8) . . . . ?
O4 C34 C35 C36 1.9(15) . . . . ?
N4 C22 C21 N3 -1.4(14) . . . . ?
N4 C22 C21 C20 178.3(7) . . . . ?
N4 C22 C23 C24 -177.6(6) . . . . ?
N4 C22 C23 C26 1.0(8) . . . . ?
N4 C27 C26 S4 179.3(5) . . . . ?
N4 C27 C26 C23 0.1(9) . . . . ?
N4 C27 C28 S5 0.4(14) . . . . ?
N4 C27 C28 C29 -177.9(8) . . . . ?
N4 C75 C75A C76A -63.4(17) . . . . ?
N4 C75 C75A C78A 171.1(14) . . . . ?
N4 C75 C76 C77 55.2(11) . . . . ?
N4 C75 C76 C79 -177.2(7) . . . . ?
N5 S3 N6 C24 -0.1(5) . . . . ?
C15 O2 C56 C57 168.5(6) . . . . ?
C15 C16 C17 S1 0.7(9) . . . . ?
C15 C16 C17 C18 -179.6(6) . . . . ?
N6 S3 N5 C25 0.1(6) . . . . ?
N6 C24 C23 C22 177.8(7) . . . . ?
N6 C24 C23 C26 -0.4(13) . . . . ?
N6 C24 C25 N5 0.1(10) . . . . ?
N6 C24 C25 C20 -177.1(6) . . . . ?
C22 N4 C27 C26 0.5(8) . . . . ?
C22 N4 C27 C28 177.4(9) . . . . ?
C22 N4 C75 C75A 99.7(12) . . . . ?
C22 N4 C75 C76 66.9(11) . . . . ?
C22 C21 C20 C25 -0.7(11) . . . . ?
C22 C21 C20 C19 -179.4(6) . . . . ?
C22 C23 C26 S4 -179.6(7) . . . . ?
C22 C23 C26 C27 -0.7(9) . . . . ?
C13 C11 C7 C8 1.9(13) . . . . ?
C13 C11 C7 C5 179.5(6) . . . . ?
C27 N4 C22 C21 -178.1(8) . . . . ?
C27 N4 C22 C23 -0.9(8) . . . . ?
C27 N4 C75 C75A -67.2(12) . . . . ?
C27 N4 C75 C76 -100.0(9) . . . . ?
C27 C28 C29 S4 0.2(8) . . . . ?
C27 C28 C29 C30 179.1(6) . . . . ?
C58 C57 C56 O2 68.0(8) . . . . ?
C58 C59 C60 C61 176.5(6) . . . . ?
C18 N3 C21 C22 179.7(8) . . . . ?
C18 N3 C21 C20 -0.1(8) . . . . ?
C18 N3 C67 C68 -74.8(11) . . . . ?
C18 N3 C67 C68A -104.8(10) . . . . ?
C21 N3 C18 C19 -0.3(8) . . . . ?
C21 N3 C18 C17 -177.4(9) . . . . ?
C21 N3 C67 C68 91.4(11) . . . . ?
C21 N3 C67 C68A 61.4(11) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C21 C22 C23 C26 178.6(6) . . . . ?
C21 C20 C25 N5 -178.4(7) . . . . ?
C21 C20 C25 C24 -1.6(11) . . . . ?
C21 C20 C19 S2 177.6(7) . . . . ?
C21 C20 C19 C18 -0.6(8) . . . . ?
C12 C11 C7 C8 -177.7(8) . . . . ?
C12 C11 C7 C5 -0.1(8) . . . . ?
C12 C4 C3 C2 178.1(7) . . . . ?
C16 S2 C19 C18 0.5(6) . . . . ?
C16 S2 C19 C20 -177.6(9) . . . . ?
C16 C15 C14 S1 -0.1(8) . . . . ?
C16 C15 C14 C13 -179.5(6) . . . . ?
C24 C23 C26 S4 -1.1(14) . . . . ?
C24 C23 C26 C27 177.8(7) . . . . ?
C23 C22 C21 N3 -178.3(7) . . . . ?
C23 C22 C21 C20 1.4(10) . . . . ?
C23 C24 C25 N5 -179.8(6) . . . . ?
C23 C24 C25 C20 3.0(11) . . . . ?
C11 C13 C14 S1 0.5(12) . . . . ?
C11 C13 C14 C15 179.6(7) . . . . ?
C11 C12 C4 C5 -1.4(8) . . . . ?
C11 C12 C4 C3 179.6(7) . . . . ?
C11 C7 C5 C4 -0.8(8) . . . . ?
C11 C7 C5 C6 179.1(7) . . . . ?
C14 S1 C17 C18 179.8(8) . . . . ?
C14 S1 C17 C16 -0.6(6) . . . . ?
C14 C15 C16 S2 179.1(6) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
C14 C13 C11 C12 -1.3(13) . . . . ?
C14 C13 C11 C7 179.2(7) . . . . ?
C8 C7 C5 C4 177.1(7) . . . . ?
C8 C7 C5 C6 -3.0(12) . . . . ?
C7 C5 C4 C12 1.3(8) . . . . ?
C7 C5 C4 C3 -179.6(7) . . . . ?
C7 C5 C6 C1 179.7(7) . . . . ?
C26 S4 C29 C28 0.6(6) . . . . ?
C26 S4 C29 C30 -178.1(9) . . . . ?
C26 C27 C28 S5 177.2(6) . . . . ?
C26 C27 C28 C29 -1.1(9) . . . . ?
C28 S5 C31 C30 0.7(6) . . . . ?
C28 S5 C31 C32 179.3(8) . . . . ?
C28 C27 C26 S4 1.6(9) . . . . ?
C28 C27 C26 C23 -177.6(6) . . . . ?
C28 C29 C30 O3 179.7(7) . . . . ?
C28 C29 C30 C31 0.2(10) . . . . ?
C5 C4 C3 C2 -0.8(11) . . . . ?
C5 C6 C1 F1 -179.5(6) . . . . ?
C5 C6 C1 C2 0.5(12) . . . . ?
C61 C62 C63 C64 73.9(8) . . . . ?
C29 S4 C26 C27 -1.3(6) . . . . ?
C29 S4 C26 C23 177.6(9) . . . . ?
C75 N4 C22 C21 14.0(13) . . . . ?
C75 N4 C22 C23 -168.8(7) . . . . ?
C75 N4 C27 C26 170.5(6) . . . . ?
C75 N4 C27 C28 -12.6(12) . . . . ?
C75 C75A C76A C77A 167(3) . . . . ?
C75 C75A C78A C79A -45(3) . . . . ?
C75 C76 C77 C78 -177.7(15) . . . . ?
C75 C76 C79 C80 -69.9(14) . . . . ?
C57 C58 C59 C60 179.0(6) . . . . ?
C31 S5 C28 C27 -178.9(8) . . . . ?
C31 S5 C28 C29 -0.7(6) . . . . ?
C25 C24 C23 C22 -2.4(11) . . . . ?
C25 C24 C23 C26 179.4(7) . . . . ?
C25 C20 C19 S2 -1.1(13) . . . . ?
C25 C20 C19 C18 -179.2(7) . . . . ?
C30 O3 C45 C46 174.8(7) . . . . ?
C30 C31 C32 C33 179.9(9) . . . . ?
C56 O2 C15 C16 11.1(11) . . . . ?
C56 O2 C15 C14 -172.1(6) . . . . ?
C4 C12 C11 C13 -178.7(7) . . . . ?
C4 C12 C11 C7 0.8(8) . . . . ?
C4 C5 C6 C1 -0.3(11) . . . . ?
C4 C3 C2 F2 180.0(7) . . . . ?
C4 C3 C2 C1 1.0(12) . . . . ?
C6 C5 C4 C12 -178.6(6) . . . . ?
C6 C5 C4 C3 0.5(11) . . . . ?
C6 C1 C2 F2 -180.0(7) . . . . ?
C6 C1 C2 C3 -0.9(13) . . . . ?
C62 C61 C60 C59 -171.7(6) . . . . ?
C59 C58 C57 C56 -178.6(6) . . . . ?
C63 C64 C65 C66 173.7(7) . . . . ?
C41 C33 C34 O4 177.9(8) . . . . ?
C41 C33 C34 C35 -2.0(9) . . . . ?
C41 C33 C32 C31 179.3(8) . . . . ?
C41 C40 C35 C34 -1.2(9) . . . . ?
C41 C40 C35 C36 179.0(8) . . . . ?
C41 C40 C39 C38 179.9(8) . . . . ?
C33 C41 C40 C35 -0.1(9) . . . . ?
C33 C41 C40 C39 -178.9(9) . . . . ?
C33 C41 C42 C44 2.0(15) . . . . ?
C33 C41 C42 C43 -178.4(9) . . . . ?
C33 C34 C35 C40 2.0(9) . . . . ?
C33 C34 C35 C36 -178.1(8) . . . . ?
C19 S2 C16 C15 179.8(8) . . . . ?
C19 S2 C16 C17 -0.7(6) . . . . ?
C19 C18 C17 S1 179.2(6) . . . . ?
C19 C18 C17 C16 -0.4(9) . . . . ?
C19 C20 C25 N5 0.1(13) . . . . ?
C19 C20 C25 C24 176.9(7) . . . . ?
C34 C33 C32 C31 0.2(16) . . . . ?
C34 C35 C36 C37 -177.9(8) . . . . ?
C60 C61 C62 C63 -176.4(6) . . . . ?
C32 C31 C30 O3 1.1(12) . . . . ?
C32 C31 C30 C29 -179.3(7) . . . . ?
C32 C33 C34 O4 -2.8(15) . . . . ?
C32 C33 C34 C35 177.3(8) . . . . ?
C40 C41 C33 C34 1.3(9) . . . . ?
C40 C41 C33 C32 -178.0(8) . . . . ?
C40 C41 C42 C44 -179.5(9) . . . . ?
C40 C41 C42 C43 0.1(13) . . . . ?
C40 C35 C36 C37 2.0(13) . . . . ?
C9 C8 C7 C11 1.4(14) . . . . ?
C9 C8 C7 C5 -175.9(7) . . . . ?
C37 C38 C39 C40 -0.3(14) . . . . ?
C67 N3 C18 C19 168.6(6) . . . . ?
C67 N3 C18 C17 -8.4(13) . . . . ?
C67 N3 C21 C22 12.6(13) . . . . ?
C67 N3 C21 C20 -167.1(7) . . . . ?
C67 C68 C69 C70 160.4(15) . . . . ?
C67 C68 C71 C72 108.4(16) . . . . ?
C67 C68A C69A C70A 122(3) . . . . ?
C67 C68A C71A C72A 166.9(19) . . . . ?
C17 S1 C14 C15 0.4(6) . . . . ?
C17 S1 C14 C13 179.7(7) . . . . ?
C17 C18 C19 S2 -0.2(8) . . . . ?
C17 C18 C19 C20 178.5(6) . . . . ?
C10 C8 C7 C11 179.7(7) . . . . ?
C10 C8 C7 C5 2.4(12) . . . . ?
C38 C37 C36 C35 -1.2(14) . . . . ?
C45 O3 C30 C29 1.3(12) . . . . ?
C45 O3 C30 C31 -179.3(7) . . . . ?
C45 C46 C47 C48 -174.8(8) . . . . ?
C42 C41 C33 C34 180.0(8) . . . . ?
C42 C41 C33 C32 0.7(15) . . . . ?
C42 C41 C40 C35 -178.9(7) . . . . ?
C42 C41 C40 C39 2.2(15) . . . . ?
C35 C40 C39 C38 1.1(13) . . . . ?
C36 C37 C38 F4 -179.1(9) . . . . ?
C36 C37 C38 C39 0.4(15) . . . . ?
C39 C40 C35 C34 177.9(8) . . . . ?
C39 C40 C35 C36 -2.0(13) . . . . ?
C65 C64 C63 C62 67.2(9) . . . . ?
C46 C47 C48 C49 176.2(9) . . . . ?
C75A C78A C79A C80A 167(3) . . . . ?
C76A C75A C78A C79A -168(3) . . . . ?
C78A C75A C76A C77A -66(4) . . . . ?
C78A C79A C80A C81A 0(5) . . . . ?
C47 C48 C49 C50 -178.7(8) . . . . ?
C50 C51 C52 C53 -176.6(8) . . . . ?
C51 C50 C49 C48 -179.0(8) . . . . ?
C51 C52 C53 C54 178.5(8) . . . . ?
C49 C50 C51 C52 -177.3(8) . . . . ?
C52 C53 C54 C55 -177.2(9) . . . . ?
C76 C79 C80 C81 177.4(12) . . . . ?
C77 C76 C79 C80 57.1(17) . . . . ?
C79 C76 C77 C78 56(2) . . . . ?
C79 C80 C81 C82 -55(2) . . . . ?
C68 C71 C72 C73 176.6(17) . . . . ?
C69 C68 C71 C72 -47(2) . . . . ?
C71 C68 C69 C70 -49(2) . . . . ?
C71 C72 C73 C74 -173.5(19) . . . . ?
C68A C71A C72A C73A -163(2) . . . . ?
C69A C68A C71A C72A -81(3) . . . . ?
C71A C68A C69A C70A -2(4) . . . . ?
C71A C72A C73A C74A -56(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 490.8 84.1 ?
2 0.396 0.172 0.833 10.0 0.0 ?
3 0.604 0.828 0.167 10.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_vrf_PLAT020_11_a                
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.188 Report
RESPONSE: Synchrotron radiation data.
;
# start Validation Reply Form
_vrf_PLAT023_11_a                
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.53 Ang-1
RESPONSE: Synchrotron radiation data.
;
_vrf_PLAT029_11_a                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.686 Why?
RESPONSE: Synchrotron radiation data.
;
_vrf_PLAT088_11_a                
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.42 Note
RESPONSE: Synchrotron radiation data.
;
_vrf_PLAT340_11_a                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01276 Ang.
RESPONSE: Synchrotron radiation data.
;
_vrf_PLAT911_11_a                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.530       1957 Report
RESPONSE: Synchrotron radiation data.
;
